:-) GROMACS - gmx mdrun, 2021.5-EasyBuild-4.5.4 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2021.5-EasyBuild-4.5.4 Executable: /cluster/software/GROMACS/2021.5-foss-2021b/bin/gmx_mpi Data prefix: /cluster/software/GROMACS/2021.5-foss-2021b Working dir: /cluster/work/jobs/7787212/mdrun Process ID: 5059 Command line: gmx_mpi mdrun -deffnm md -v -pin on -dlb yes -maxh 96 GROMACS version: 2021.5-EasyBuild-4.5.4 Precision: mixed Memory model: 64 bit MPI library: MPI OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: disabled SIMD instructions: AVX_512 FFT library: fftw-3.3.10-sse2-avx-avx2-avx2_128 RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /cluster/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpicc GNU 11.2.0 C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG C++ compiler: /cluster/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpicxx GNU 11.2.0 C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG Running on 4 nodes with total 196 cores, 392 logical cores Cores per node: 40 - 52 Logical cores per node: 80 - 104 Hardware detected on host c2-52 (the node of MPI rank 0): CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) Gold 6138 CPU @ 2.00GHz Family: 6 Model: 85 Stepping: 4 Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Number of AVX-512 FMA units: 2 Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 40] [ 1 41] [ 2 42] [ 3 43] [ 4 44] [ 5 45] [ 6 46] [ 7 47] [ 8 48] [ 9 49] [ 10 50] [ 11 51] [ 12 52] [ 13 53] [ 14 54] [ 15 55] [ 16 56] [ 17 57] [ 18 58] [ 19 59] Socket 1: [ 20 60] [ 21 61] [ 22 62] [ 23 63] [ 24 64] [ 25 65] [ 26 66] [ 27 67] [ 28 68] [ 29 69] [ 30 70] [ 31 71] [ 32 72] [ 33 73] [ 34 74] [ 35 75] [ 36 76] [ 37 77] [ 38 78] [ 39 79] ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 2 Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 50000000 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = -1344283469 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 0 nstfout = 0 nstlog = 5000 nstcalcenergy = 0 nstenergy = 5000 nstxout-compressed = 50000 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 20 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.2 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1.2 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Force-switch rvdw-switch = 1 rvdw = 1.2 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 42 fourier-ny = 42 fourier-nz = 72 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = C-rescale pcoupltype = Semiisotropic nstpcouple = 10 tau-p = 5 compressibility (3x3): compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = true Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = grpopts: nrdf: 23757 19935 ref-t: 303.15 303.15 tau-t: 1 1 annealing: No No annealing-npoints: 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 20 to 100, rlist from 1.2 to 1.311 Initializing Domain Decomposition on 80 ranks Dynamic load balancing: on Using update groups, nr 7211, average size 2.8 atoms, max. radius 0.139 nm Minimum cell size due to atom displacement: 0.682 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.416 nm, LJ-14, atoms 7472 7480 multi-body bonded interactions: 0.416 nm, Proper Dih., atoms 7472 7480 Minimum cell size due to bonded interactions: 0.457 nm Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Guess for relative PME load: 0.16 Will use 64 particle-particle and 16 PME only ranks This is a guess, check the performance at the end of the log file Using 16 separate PME ranks, as guessed by mdrun Optimizing the DD grid for 64 cells with a minimum initial size of 0.853 nm The maximum allowed number of cells is: X 5 Y 5 Z 9 Domain decomposition grid 4 x 4 x 4, separate PME ranks 16 PME domain decomposition: 4 x 4 x 1 Interleaving PP and PME ranks This rank does only particle-particle work. Domain decomposition rank 0, coordinates 0 0 0 The maximum number of communication pulses is: X 2 Y 2 Z 2 The minimum size for domain decomposition cells is 0.838 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.69 Y 0.69 Z 0.42 The maximum allowed distance for atom groups involved in interactions is: non-bonded interactions 1.589 nm two-body bonded interactions (-rdd) 1.589 nm multi-body bonded interactions (-rdd) 0.838 nm Using two step summing over 4 groups of on average 16.0 ranks Using 80 MPI processes Using 2 OpenMP threads per MPI process Overriding thread affinity set outside gmx mdrun Pinning threads with an auto-selected logical core stride of 2 NOTE: Thread affinity was not set. System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -8.333e-06 Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 Generated table with 1155 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1155 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1155 data points for 1-4 LJ12. Tabscale = 500 points/nm Using SIMD 4x8 nonbonded short-range kernels Using a dual 4x8 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.111 nm, rlist 1.311 nm inner list: updated every 21 steps, buffer 0.001 nm, rlist 1.201 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.272 nm, rlist 1.472 nm inner list: updated every 21 steps, buffer 0.081 nm, rlist 1.281 nm Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 6048 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Linking all bonded interactions to atoms Intra-simulation communication will occur every 10 steps. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. Bernetti, G. Bussi Pressure control using stochastic cell rescaling J. Chem. Phys. 153 (2020) pp. 114107 -------- -------- --- Thank You --- -------- -------- There are: 19905 Atoms Atom distribution over 64 domains: av 311 stddev 13 min 285 max 349 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: MEMB 1: SOLV Started mdrun on rank 0 Tue Mar 7 20:42:19 2023 Step Time 0 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13253e+03 2.41383e+04 1.68765e+04 1.70248e+02 2.88937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39972e+04 -3.20400e+03 -1.47319e+05 8.19561e+02 -1.35494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50115e+04 -8.04825e+04 -8.04872e+04 3.02864e+02 1.35342e+02 Constr. rmsd 3.24416e-06 DD step 99 vol min/aver 1.000 load imb.: force 30.6% pme mesh/force 16.167 DD step 4999 vol min/aver 0.351 load imb.: force 6.4% pme mesh/force 1.674 Step Time 5000 10.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20973e+03 2.40663e+04 1.68323e+04 1.94647e+02 2.85381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38803e+04 -2.40565e+03 -1.48422e+05 7.85364e+02 -1.35766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51716e+04 -8.05944e+04 -8.03674e+04 3.03745e+02 1.17288e+02 Constr. rmsd 3.21769e-06 step 5600: timed with pme grid 42 42 72, coulomb cutoff 1.200: 101.7 M-cycles step 5800: timed with pme grid 36 36 60, coulomb cutoff 1.353: 96.6 M-cycles step 6000: timed with pme grid 32 32 56, coulomb cutoff 1.522: 100.8 M-cycles step 6200: timed with pme grid 28 28 48, coulomb cutoff 1.740: 127.8 M-cycles step 6400: timed with pme grid 32 32 48, coulomb cutoff 1.677: 116.0 M-cycles step 6600: timed with pme grid 32 32 52, coulomb cutoff 1.548: 100.3 M-cycles step 6800: timed with pme grid 32 32 56, coulomb cutoff 1.522: 99.1 M-cycles step 7000: timed with pme grid 36 36 56, coulomb cutoff 1.437: 90.4 M-cycles step 7200: timed with pme grid 36 36 60, coulomb cutoff 1.353: 89.7 M-cycles step 7400: timed with pme grid 40 40 60, coulomb cutoff 1.341: 89.4 M-cycles step 7600: timed with pme grid 40 40 64, coulomb cutoff 1.258: 95.3 M-cycles step 7800: timed with pme grid 40 40 72, coulomb cutoff 1.218: 98.5 M-cycles step 8000: timed with pme grid 42 42 72, coulomb cutoff 1.200: 106.1 M-cycles step 8200: timed with pme grid 32 32 56, coulomb cutoff 1.522: 111.5 M-cycles step 8400: timed with pme grid 36 36 56, coulomb cutoff 1.437: 92.4 M-cycles step 8600: timed with pme grid 36 36 60, coulomb cutoff 1.353: 89.6 M-cycles step 8800: timed with pme grid 40 40 60, coulomb cutoff 1.341: 90.7 M-cycles step 9000: timed with pme grid 40 40 64, coulomb cutoff 1.258: 99.4 M-cycles step 9200: timed with pme grid 40 40 72, coulomb cutoff 1.218: 97.2 M-cycles optimal pme grid 40 40 60, coulomb cutoff 1.341 DD step 9999 vol min/aver 0.392 load imb.: force 5.7% pme mesh/force 1.211 Step Time 10000 20.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36274e+03 2.38483e+04 1.70247e+04 1.87325e+02 2.83059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37848e+04 -2.40763e+03 -1.48561e+05 5.50362e+02 -1.35949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47745e+04 -8.11748e+04 -8.02333e+04 3.01559e+02 -3.29222e+02 Constr. rmsd 3.13660e-06 DD step 14999 vol min/aver 0.450 load imb.: force 4.8% pme mesh/force 1.225 Step Time 15000 30.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30766e+03 2.39920e+04 1.69592e+04 1.73641e+02 2.81096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36576e+04 -2.23247e+03 -1.48226e+05 5.62797e+02 -1.35310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55971e+04 -7.97129e+04 -7.98800e+04 3.06088e+02 4.11598e+02 Constr. rmsd 3.15879e-06 DD step 19999 vol min/aver 0.397 load imb.: force 24.1% pme mesh/force 1.005 Step Time 20000 40.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32295e+03 2.38949e+04 1.71793e+04 1.59215e+02 2.86980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38912e+04 -2.65226e+03 -1.47385e+05 5.76642e+02 -1.34926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50738e+04 -7.98522e+04 -7.98089e+04 3.03207e+02 -4.90484e+00 Constr. rmsd 3.11170e-06 DD step 24999 vol min/aver 0.421 load imb.: force 8.0% pme mesh/force 1.199 Step Time 25000 50.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29141e+03 2.38642e+04 1.71731e+04 1.75790e+02 2.90378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34794e+04 -3.30873e+03 -1.48201e+05 5.41676e+02 -1.36040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48910e+04 -8.11486e+04 -7.95870e+04 3.02200e+02 -5.50816e+02 Constr. rmsd 3.21626e-06 DD step 29999 vol min/aver 0.430 load imb.: force 8.5% pme mesh/force 1.195 Step Time 30000 60.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38510e+03 2.44879e+04 1.69202e+04 1.77373e+02 2.88283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35094e+04 -2.60355e+03 -1.48445e+05 5.61506e+02 -1.35143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52495e+04 -7.98935e+04 -7.92293e+04 3.04174e+02 2.96447e+02 Constr. rmsd 3.40672e-06 DD step 34999 vol min/aver 0.409 load imb.: force 9.1% pme mesh/force 1.225 Step Time 35000 70.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22355e+03 2.40419e+04 1.70683e+04 1.21651e+02 2.87781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33553e+04 -3.34410e+03 -1.47249e+05 5.96703e+02 -1.35019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47981e+04 -8.02208e+04 -7.92365e+04 3.01689e+02 -1.45007e+02 Constr. rmsd 3.12295e-06 DD step 39999 vol min/aver 0.410 load imb.: force 9.7% pme mesh/force 1.232 Step Time 40000 80.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43233e+03 2.43784e+04 1.68751e+04 1.55896e+02 2.83559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36696e+04 -2.57799e+03 -1.47685e+05 5.96973e+02 -1.34658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51566e+04 -7.95014e+04 -7.93240e+04 3.03663e+02 -1.88529e+02 Constr. rmsd 3.33408e-06 DD step 44999 vol min/aver 0.387 load imb.: force 6.3% pme mesh/force 1.172 Step Time 45000 90.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29037e+03 2.45135e+04 1.68898e+04 1.81814e+02 2.79175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32234e+04 -2.33425e+03 -1.48759e+05 5.75698e+02 -1.35073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55045e+04 -7.95688e+04 -7.91165e+04 3.05578e+02 -1.12301e+02 Constr. rmsd 3.12583e-06 DD step 49999 vol min/aver 0.377 load imb.: force 6.2% pme mesh/force 1.191 Step Time 50000 100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37246e+03 2.40039e+04 1.69433e+04 2.18158e+02 2.79167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34713e+04 -2.21016e+03 -1.48480e+05 6.01798e+02 -1.35230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53202e+04 -7.99096e+04 -7.91302e+04 3.04563e+02 4.16021e+01 Constr. rmsd 3.10496e-06 DD step 54999 vol min/aver 0.372 load imb.: force 6.1% pme mesh/force 1.211 Step Time 55000 110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21198e+03 2.38677e+04 1.69880e+04 1.94587e+02 2.84130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32387e+04 -2.35401e+03 -1.48217e+05 5.43523e+02 -1.35162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47871e+04 -8.03754e+04 -7.89636e+04 3.01628e+02 -8.88415e+01 Constr. rmsd 3.30337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 59999 vol min/aver 0.312! load imb.: force 5.7% pme mesh/force 1.181 Step Time 60000 120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54072e+03 2.41040e+04 1.70002e+04 1.63370e+02 2.79496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33680e+04 -2.89587e+03 -1.48166e+05 5.95860e+02 -1.35231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53294e+04 -7.99019e+04 -7.85418e+04 3.04614e+02 1.84524e+02 Constr. rmsd 3.07473e-06 DD step 64999 vol min/aver 0.334 load imb.: force 5.0% pme mesh/force 1.233 Step Time 65000 130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20040e+03 2.37139e+04 1.68000e+04 1.87740e+02 2.93473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29147e+04 -2.22918e+03 -1.49565e+05 5.66432e+02 -1.36306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49667e+04 -8.13388e+04 -7.84566e+04 3.02617e+02 1.88931e+02 Constr. rmsd 3.18886e-06 DD step 69999 vol min/aver 0.379 load imb.: force 5.4% pme mesh/force 1.246 Step Time 70000 140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23469e+03 2.39074e+04 1.69556e+04 1.95828e+02 2.81597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33507e+04 -2.23242e+03 -1.49378e+05 5.50809e+02 -1.36301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50890e+04 -8.12118e+04 -7.79992e+04 3.03290e+02 8.40566e+01 Constr. rmsd 3.13869e-06 DD step 74999 vol min/aver 0.367 load imb.: force 6.8% pme mesh/force 1.269 Step Time 75000 150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35429e+03 2.39434e+04 1.67184e+04 1.61345e+02 2.76486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32543e+04 -2.27025e+03 -1.49037e+05 5.68160e+02 -1.36051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48945e+04 -8.11561e+04 -7.81694e+04 3.02220e+02 -3.23488e+02 Constr. rmsd 3.35090e-06 DD step 79999 vol min/aver 0.381 load imb.: force 6.0% pme mesh/force 1.222 Step Time 80000 160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36385e+03 2.36205e+04 1.69218e+04 1.82877e+02 2.90119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30577e+04 -1.35864e+03 -1.50239e+05 5.35995e+02 -1.36129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50859e+04 -8.10434e+04 -7.80561e+04 3.03274e+02 9.02992e+01 Constr. rmsd 3.18583e-06 DD step 84999 vol min/aver 0.342 load imb.: force 5.8% pme mesh/force 1.188 Step Time 85000 170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40438e+03 2.40585e+04 1.68353e+04 1.63340e+02 2.76910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32873e+04 -2.24515e+03 -1.48683e+05 5.82039e+02 -1.35402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53347e+04 -8.00677e+04 -7.77810e+04 3.04643e+02 1.61045e+02 Constr. rmsd 3.15294e-06 DD step 89999 vol min/aver 0.363 load imb.: force 5.7% pme mesh/force 1.181 Step Time 90000 180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28354e+03 2.34844e+04 1.67044e+04 1.89659e+02 2.87793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30520e+04 -1.58900e+03 -1.49945e+05 5.62644e+02 -1.36484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53619e+04 -8.11220e+04 -7.76462e+04 3.04793e+02 3.56269e+02 Constr. rmsd 3.19810e-06 DD step 94999 vol min/aver 0.348 load imb.: force 6.9% pme mesh/force 1.279 Step Time 95000 190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35592e+03 2.39333e+04 1.66847e+04 1.61584e+02 2.80445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30157e+04 -2.36785e+03 -1.49253e+05 5.50070e+02 -1.36147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55864e+04 -8.05602e+04 -7.75512e+04 3.06029e+02 4.23200e+02 Constr. rmsd 3.20628e-06 DD step 99999 vol min/aver 0.420 load imb.: force 5.6% pme mesh/force 1.194 Step Time 100000 200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45360e+03 2.39306e+04 1.66600e+04 1.45991e+02 2.79260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31466e+04 -2.47809e+03 -1.48165e+05 5.92145e+02 -1.35215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52576e+04 -7.99576e+04 -7.73232e+04 3.04218e+02 1.25572e+02 Constr. rmsd 3.03946e-06 DD step 104999 vol min/aver 0.318 load imb.: force 7.8% pme mesh/force 1.285 Step Time 105000 210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27076e+03 2.36223e+04 1.67416e+04 1.78092e+02 2.82640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35535e+04 -2.21806e+03 -1.49041e+05 5.52937e+02 -1.36621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43793e+04 -8.22416e+04 -7.70592e+04 2.99383e+02 -2.43808e+02 Constr. rmsd 3.15174e-06 DD step 109999 vol min/aver 0.352 load imb.: force 6.9% pme mesh/force 1.197 Step Time 110000 220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36148e+03 2.39374e+04 1.67735e+04 1.61954e+02 2.78913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34313e+04 -2.13437e+03 -1.48352e+05 5.69726e+02 -1.35324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50997e+04 -8.02243e+04 -7.71447e+04 3.03349e+02 -3.73422e+02 Constr. rmsd 3.21058e-06 DD step 114999 vol min/aver 0.382 load imb.: force 6.0% pme mesh/force 1.191 Step Time 115000 230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37265e+03 2.43522e+04 1.70064e+04 1.72554e+02 2.82392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32746e+04 -2.52714e+03 -1.47985e+05 6.12481e+02 -1.34447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57262e+04 -7.87205e+04 -7.68527e+04 3.06799e+02 3.26607e+02 Constr. rmsd 3.24945e-06 DD step 119999 vol min/aver 0.397 load imb.: force 5.8% pme mesh/force 1.183 Step Time 120000 240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42458e+03 2.38716e+04 1.67277e+04 1.51597e+02 2.92244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32190e+04 -1.95205e+03 -1.48731e+05 5.94689e+02 -1.35209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58375e+04 -7.93716e+04 -7.66811e+04 3.07411e+02 2.13630e+02 Constr. rmsd 3.20403e-06 DD step 124999 vol min/aver 0.367 load imb.: force 5.5% pme mesh/force 1.236 Step Time 125000 250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30135e+03 2.43916e+04 1.69297e+04 1.82083e+02 2.72118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33930e+04 -2.09352e+03 -1.48458e+05 5.85706e+02 -1.34833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50620e+04 -7.97709e+04 -7.66094e+04 3.03142e+02 -2.70142e+01 Constr. rmsd 3.24485e-06 DD step 129999 vol min/aver 0.321 load imb.: force 7.2% pme mesh/force 1.205 Step Time 130000 260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45643e+03 2.42223e+04 1.67875e+04 1.78413e+02 2.86262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28386e+04 -1.96334e+03 -1.50122e+05 5.36282e+02 -1.35881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49559e+04 -8.09247e+04 -7.63359e+04 3.02557e+02 -1.56904e+02 Constr. rmsd 3.20733e-06 DD step 134999 vol min/aver 0.296 load imb.: force 14.0% pme mesh/force 1.189 Step Time 135000 270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34781e+03 2.38143e+04 1.67501e+04 1.46163e+02 2.81322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31331e+04 -2.01503e+03 -1.49401e+05 5.37207e+02 -1.36140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48810e+04 -8.12594e+04 -7.62714e+04 3.02145e+02 1.29932e+02 Constr. rmsd 3.08642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 139999 vol min/aver 0.303! load imb.: force 6.4% pme mesh/force 1.213 Step Time 140000 280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38809e+03 2.41265e+04 1.68508e+04 1.36396e+02 2.93037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29521e+04 -2.04513e+03 -1.49540e+05 5.52021e+02 -1.35553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49991e+04 -8.05536e+04 -7.58187e+04 3.02795e+02 4.52254e+02 Constr. rmsd 3.07627e-06 DD step 144999 vol min/aver 0.311 load imb.: force 7.1% pme mesh/force 1.222 Step Time 145000 290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29412e+03 2.37818e+04 1.68414e+04 1.87974e+02 2.83478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30571e+04 -2.22980e+03 -1.49172e+05 5.74434e+02 -1.35944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49823e+04 -8.09617e+04 -7.57431e+04 3.02703e+02 -5.31635e+01 Constr. rmsd 3.18554e-06 DD step 149999 vol min/aver 0.330 load imb.: force 7.7% pme mesh/force 1.224 Step Time 150000 300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37524e+03 2.38234e+04 1.67161e+04 1.89573e+02 2.82133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30131e+04 -2.17920e+03 -1.49036e+05 5.79753e+02 -1.35723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46432e+04 -8.10799e+04 -7.57100e+04 3.00836e+02 4.91386e+02 Constr. rmsd 3.31371e-06 DD step 154999 vol min/aver 0.395 load imb.: force 6.4% pme mesh/force 1.224 Step Time 155000 310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32558e+03 2.36528e+04 1.69715e+04 1.53634e+02 3.01348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27482e+04 -2.87051e+03 -1.48146e+05 6.10808e+02 -1.35036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53842e+04 -7.96522e+04 -7.56340e+04 3.04916e+02 7.15194e+01 Constr. rmsd 3.18104e-06 DD step 159999 vol min/aver 0.386 load imb.: force 6.1% pme mesh/force 1.207 Step Time 160000 320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28685e+03 2.40964e+04 1.68118e+04 1.66512e+02 2.79552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33581e+04 -1.77679e+03 -1.49314e+05 6.25823e+02 -1.35666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51569e+04 -8.05089e+04 -7.53212e+04 3.03664e+02 2.05896e+02 Constr. rmsd 3.19450e-06 DD step 164999 vol min/aver 0.379 load imb.: force 6.5% pme mesh/force 1.218 Step Time 165000 330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32665e+03 2.42746e+04 1.68144e+04 1.68385e+02 2.83194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32230e+04 -2.67866e+03 -1.48242e+05 5.45365e+02 -1.35182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47131e+04 -8.04693e+04 -7.51742e+04 3.01221e+02 -3.14671e+02 Constr. rmsd 3.01825e-06 DD step 169999 vol min/aver 0.301 load imb.: force 11.3% pme mesh/force 1.184 Step Time 170000 340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24694e+03 2.40756e+04 1.68275e+04 1.69046e+02 2.71967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36857e+04 -2.65747e+03 -1.48096e+05 5.74495e+02 -1.35826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48757e+04 -8.09501e+04 -7.49490e+04 3.02116e+02 -1.13866e+01 Constr. rmsd 3.14076e-06 DD step 174999 vol min/aver 0.323 load imb.: force 7.0% pme mesh/force 1.243 Step Time 175000 350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20589e+03 2.37918e+04 1.66328e+04 1.99517e+02 2.82887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27373e+04 -1.76524e+03 -1.49860e+05 5.69720e+02 -1.36134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45121e+04 -8.16222e+04 -7.51371e+04 3.00114e+02 2.13309e+02 Constr. rmsd 3.13160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 179999 vol min/aver 0.313! load imb.: force 4.9% pme mesh/force 1.183 Step Time 180000 360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31808e+03 2.36169e+04 1.66990e+04 1.90800e+02 2.88304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30099e+04 -2.27222e+03 -1.49913e+05 5.89224e+02 -1.36898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49613e+04 -8.19367e+04 -7.44456e+04 3.02588e+02 3.39634e+02 Constr. rmsd 3.15616e-06 DD step 184999 vol min/aver 0.321 load imb.: force 6.4% pme mesh/force 1.211 Step Time 185000 370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26235e+03 2.39776e+04 1.69366e+04 2.13653e+02 2.91444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28964e+04 -2.41222e+03 -1.49152e+05 5.70471e+02 -1.35585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55891e+04 -7.99960e+04 -7.43573e+04 3.06044e+02 -3.13590e+01 Constr. rmsd 3.16922e-06 DD step 189999 vol min/aver 0.312 load imb.: force 8.9% pme mesh/force 1.228 Step Time 190000 380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35563e+03 2.42175e+04 1.65707e+04 1.99370e+02 2.80063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30195e+04 -2.49231e+03 -1.48112e+05 5.73458e+02 -1.34907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50019e+04 -7.99050e+04 -7.43925e+04 3.02811e+02 -1.59495e+02 Constr. rmsd 3.14667e-06 DD step 194999 vol min/aver 0.299 load imb.: force 6.9% pme mesh/force 1.243 Step Time 195000 390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43056e+03 2.41268e+04 1.66458e+04 1.84940e+02 2.79944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29292e+04 -2.61715e+03 -1.48340e+05 5.96559e+02 -1.35103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52802e+04 -7.98224e+04 -7.42375e+04 3.04343e+02 -2.93696e+02 Constr. rmsd 3.20820e-06 DD step 199999 vol min/aver 0.331 load imb.: force 7.6% pme mesh/force 1.255 Step Time 200000 400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24493e+03 2.40984e+04 1.66720e+04 1.90009e+02 2.82543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31676e+04 -2.03552e+03 -1.49199e+05 5.52829e+02 -1.35818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51951e+04 -8.06230e+04 -7.39321e+04 3.03874e+02 3.25065e+02 Constr. rmsd 3.21033e-06 DD step 204999 vol min/aver 0.306 load imb.: force 6.2% pme mesh/force 1.210 Step Time 205000 410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26613e+03 2.43011e+04 1.68134e+04 2.09943e+02 2.86851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28551e+04 -2.06825e+03 -1.49101e+05 5.91799e+02 -1.34974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51581e+04 -7.98156e+04 -7.38183e+04 3.03671e+02 8.99548e+01 Constr. rmsd 3.25363e-06 DD step 209999 vol min/aver 0.316 load imb.: force 7.4% pme mesh/force 1.252 Step Time 210000 420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34043e+03 2.36945e+04 1.64553e+04 2.20301e+02 2.85391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28304e+04 -2.41448e+03 -1.48814e+05 6.07786e+02 -1.35887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48877e+04 -8.09993e+04 -7.36988e+04 3.02182e+02 1.48229e+02 Constr. rmsd 3.15988e-06 DD step 214999 vol min/aver 0.319 load imb.: force 5.5% pme mesh/force 1.229 Step Time 215000 430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32504e+03 2.40501e+04 1.66602e+04 1.62175e+02 2.87908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33151e+04 -2.99842e+03 -1.48135e+05 5.65181e+02 -1.35806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45975e+04 -8.12088e+04 -7.36206e+04 3.00585e+02 -3.12511e+02 Constr. rmsd 3.19505e-06 DD step 219999 vol min/aver 0.325 load imb.: force 5.8% pme mesh/force 1.233 Step Time 220000 440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44282e+03 2.37954e+04 1.66839e+04 1.82574e+02 2.90584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30553e+04 -2.47682e+03 -1.48494e+05 6.05487e+02 -1.35410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52591e+04 -8.01505e+04 -7.34910e+04 3.04227e+02 1.73613e+02 Constr. rmsd 3.31066e-06 DD step 224999 vol min/aver 0.395 load imb.: force 7.0% pme mesh/force 1.200 Step Time 225000 450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51035e+03 2.40041e+04 1.67224e+04 1.95602e+02 2.83588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29545e+04 -2.04676e+03 -1.48776e+05 6.28444e+02 -1.34880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50822e+04 -7.97981e+04 -7.35161e+04 3.03253e+02 -5.10172e+02 Constr. rmsd 3.24050e-06 DD step 229999 vol min/aver 0.372 load imb.: force 5.6% pme mesh/force 1.178 Step Time 230000 460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50638e+03 2.43532e+04 1.68195e+04 1.68675e+02 2.88326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30277e+04 -2.01190e+03 -1.48375e+05 5.53520e+02 -1.34130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57123e+04 -7.84175e+04 -7.31548e+04 3.06722e+02 2.46630e+01 Constr. rmsd 3.23725e-06 DD step 234999 vol min/aver 0.435 load imb.: force 8.4% pme mesh/force 1.294 Step Time 235000 470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26727e+03 2.41144e+04 1.66683e+04 1.65348e+02 2.89160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29161e+04 -1.67350e+03 -1.50170e+05 5.78846e+02 -1.36073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50699e+04 -8.10035e+04 -7.27232e+04 3.03186e+02 6.03746e+02 Constr. rmsd 3.08403e-06 DD step 239999 vol min/aver 0.449 load imb.: force 5.6% pme mesh/force 1.253 Step Time 240000 480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67371e+03 2.43250e+04 1.69014e+04 1.66777e+02 2.85329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31026e+04 -1.77300e+03 -1.49043e+05 5.69122e+02 -1.34430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50678e+04 -7.93618e+04 -7.26474e+04 3.03174e+02 9.63878e+01 Constr. rmsd 3.24977e-06 DD step 244999 vol min/aver 0.400 load imb.: force 5.2% pme mesh/force 1.239 Step Time 245000 490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28712e+03 2.38234e+04 1.66904e+04 1.79075e+02 2.79044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28799e+04 -1.71000e+03 -1.49792e+05 6.05187e+02 -1.36006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52276e+04 -8.07785e+04 -7.25628e+04 3.04054e+02 2.15868e+01 Constr. rmsd 3.18273e-06 DD step 249999 vol min/aver 0.307 load imb.: force 8.8% pme mesh/force 1.248 Step Time 250000 500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41809e+03 2.41691e+04 1.67879e+04 1.61310e+02 2.75430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30366e+04 -3.04899e+03 -1.48449e+05 5.72811e+02 -1.35672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50720e+04 -8.05995e+04 -7.22025e+04 3.03197e+02 -3.99682e+02 Constr. rmsd 3.31093e-06 DD step 254999 vol min/aver 0.325 load imb.: force 7.3% pme mesh/force 1.248 Step Time 255000 510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39080e+03 2.34557e+04 1.65955e+04 1.82806e+02 2.83505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28302e+04 -2.02146e+03 -1.49682e+05 5.40798e+02 -1.36533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41491e+04 -8.23843e+04 -7.23436e+04 2.98116e+02 1.42121e+02 Constr. rmsd 3.06978e-06 DD step 259999 vol min/aver 0.390 load imb.: force 8.7% pme mesh/force 1.231 Step Time 260000 520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34280e+03 2.40180e+04 1.66487e+04 1.77560e+02 2.76452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28591e+04 -2.03453e+03 -1.49374e+05 5.53003e+02 -1.35763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54120e+04 -8.03512e+04 -7.21306e+04 3.05069e+02 -1.79070e+02 Constr. rmsd 3.07801e-06 DD step 264999 vol min/aver 0.316 load imb.: force 6.9% pme mesh/force 1.226 Step Time 265000 530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28654e+03 2.44789e+04 1.66354e+04 1.67393e+02 2.79638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34212e+04 -2.14024e+03 -1.48211e+05 5.57239e+02 -1.34851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47882e+04 -8.00627e+04 -7.20563e+04 3.01635e+02 -1.53914e+02 Constr. rmsd 3.12710e-06 DD step 269999 vol min/aver 0.340 load imb.: force 5.5% pme mesh/force 1.216 Step Time 270000 540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29084e+03 2.41004e+04 1.66654e+04 1.57673e+02 2.82304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30201e+04 -2.13952e+03 -1.49150e+05 5.83402e+02 -1.35689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48208e+04 -8.08683e+04 -7.21145e+04 3.01814e+02 2.11561e+02 Constr. rmsd 3.06236e-06 DD step 274999 vol min/aver 0.344 load imb.: force 9.2% pme mesh/force 1.244 Step Time 275000 550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27547e+03 2.40009e+04 1.66227e+04 1.73649e+02 2.81434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.24908e+04 -1.69095e+03 -1.50356e+05 5.40599e+02 -1.36110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42008e+04 -8.19095e+04 -7.16355e+04 2.98400e+02 5.87045e+02 Constr. rmsd 3.23320e-06 DD step 279999 vol min/aver 0.333 load imb.: force 6.3% pme mesh/force 1.241 Step Time 280000 560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29798e+03 2.37362e+04 1.67194e+04 1.84350e+02 2.85698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26706e+04 -1.90411e+03 -1.48902e+05 5.62907e+02 -1.35119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46607e+04 -8.04587e+04 -7.18525e+04 3.00932e+02 1.17414e+02 Constr. rmsd 3.17250e-06 DD step 284999 vol min/aver 0.375 load imb.: force 7.3% pme mesh/force 1.228 Step Time 285000 570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41772e+03 2.42096e+04 1.66991e+04 1.71820e+02 2.82570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29294e+04 -1.97748e+03 -1.48290e+05 6.10360e+02 -1.34263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57444e+04 -7.85186e+04 -7.16528e+04 3.06899e+02 1.21010e+02 Constr. rmsd 3.15797e-06 DD step 289999 vol min/aver 0.383 load imb.: force 34.2% pme mesh/force 1.071 Step Time 290000 580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42026e+03 2.40872e+04 1.66740e+04 1.68129e+02 2.77092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.25842e+04 -1.96531e+03 -1.49724e+05 5.80917e+02 -1.35572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47755e+04 -8.07968e+04 -7.13174e+04 3.01565e+02 -1.99723e+02 Constr. rmsd 3.10140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 294999 vol min/aver 0.326! load imb.: force 16.6% pme mesh/force 1.090 Step Time 295000 590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42717e+03 2.41015e+04 1.68074e+04 1.54082e+02 2.77391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26686e+04 -2.57655e+03 -1.48133e+05 6.14878e+02 -1.34499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53467e+04 -7.91523e+04 -7.12702e+04 3.04709e+02 -4.87771e+02 Constr. rmsd 3.08341e-06 DD step 299999 vol min/aver 0.392 load imb.: force 25.6% pme mesh/force 1.137 Step Time 300000 600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45877e+03 2.37188e+04 1.68467e+04 1.76745e+02 2.89052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28776e+04 -2.16972e+03 -1.49420e+05 5.35086e+02 -1.35841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48855e+04 -8.09552e+04 -7.10018e+04 3.02170e+02 -1.31359e+01 Constr. rmsd 3.20329e-06 DD step 304999 vol min/aver 0.383 load imb.: force 6.3% pme mesh/force 1.187 Step Time 305000 610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34854e+03 2.41202e+04 1.68818e+04 1.71232e+02 2.75942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28358e+04 -2.34609e+03 -1.48724e+05 5.31670e+02 -1.35093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49960e+04 -8.00970e+04 -7.08943e+04 3.02778e+02 -2.63368e+01 Constr. rmsd 3.29797e-06 DD step 309999 vol min/aver 0.312 load imb.: force 6.0% pme mesh/force 1.219 Step Time 310000 620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33830e+03 2.38494e+04 1.68701e+04 1.65179e+02 2.81954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31177e+04 -1.78196e+03 -1.49054e+05 5.73945e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56282e+04 -7.97087e+04 -7.09081e+04 3.06259e+02 1.25524e+02 Constr. rmsd 3.45609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 314999 vol min/aver 0.320! load imb.: force 5.9% pme mesh/force 1.221 Step Time 315000 630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40682e+03 2.43992e+04 1.66542e+04 1.76367e+02 2.81205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26619e+04 -2.40772e+03 -1.49217e+05 5.95478e+02 -1.35243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50367e+04 -8.02059e+04 -7.02951e+04 3.03003e+02 3.21250e+00 Constr. rmsd 3.15239e-06 DD step 319999 vol min/aver 0.316 load imb.: force 7.4% pme mesh/force 1.229 Step Time 320000 640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26656e+03 2.38662e+04 1.65747e+04 1.30370e+02 2.77158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26805e+04 -2.29584e+03 -1.49845e+05 5.83185e+02 -1.36629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54951e+04 -8.11336e+04 -7.00847e+04 3.05526e+02 2.50325e+02 Constr. rmsd 3.20236e-06 DD step 324999 vol min/aver 0.317 load imb.: force 7.9% pme mesh/force 1.202 Step Time 325000 650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40672e+03 2.38588e+04 1.67746e+04 1.85231e+02 2.85339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27864e+04 -1.78611e+03 -1.49639e+05 5.58143e+02 -1.35575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49455e+04 -8.06295e+04 -7.02859e+04 3.02500e+02 5.30790e+02 Constr. rmsd 3.11906e-06 DD step 329999 vol min/aver 0.374 load imb.: force 9.5% pme mesh/force 1.287 Step Time 330000 660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18189e+03 2.36542e+04 1.66804e+04 2.15916e+02 2.78030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27967e+04 -2.55106e+03 -1.48895e+05 5.70268e+02 -1.36160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52513e+04 -8.09085e+04 -6.98380e+04 3.04184e+02 -1.43162e+02 Constr. rmsd 3.21269e-06 DD step 334999 vol min/aver 0.350 load imb.: force 6.2% pme mesh/force 1.320 Step Time 335000 670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60413e+03 2.39747e+04 1.65637e+04 1.60573e+02 2.72760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26858e+04 -3.03204e+03 -1.48278e+05 5.63229e+02 -1.35402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48872e+04 -8.05148e+04 -6.98404e+04 3.02179e+02 -4.27867e+02 Constr. rmsd 3.26303e-06 DD step 339999 vol min/aver 0.340 load imb.: force 7.6% pme mesh/force 1.193 Step Time 340000 680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35307e+03 2.44088e+04 1.67790e+04 1.55797e+02 2.78776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28875e+04 -2.37590e+03 -1.48599e+05 6.11292e+02 -1.34767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48382e+04 -7.99289e+04 -6.96947e+04 3.01910e+02 -9.64629e+01 Constr. rmsd 3.18232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 344999 vol min/aver 0.393! load imb.: force 13.2% pme mesh/force 1.211 Step Time 345000 690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34675e+03 2.41156e+04 1.68276e+04 1.64469e+02 2.81265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31853e+04 -2.34214e+03 -1.48650e+05 5.83588e+02 -1.35327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48623e+04 -8.04646e+04 -6.94868e+04 3.02042e+02 1.98289e+02 Constr. rmsd 3.14304e-06 DD step 349999 vol min/aver 0.427 load imb.: force 5.7% pme mesh/force 1.215 Step Time 350000 700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36246e+03 2.36113e+04 1.68859e+04 1.42346e+02 2.87910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28501e+04 -2.88696e+03 -1.48481e+05 5.89760e+02 -1.35747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51539e+04 -8.05928e+04 -6.91944e+04 3.03648e+02 1.68155e+02 Constr. rmsd 3.25210e-06 DD step 354999 vol min/aver 0.389 load imb.: force 26.0% pme mesh/force 1.024 Step Time 355000 710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44726e+03 2.44008e+04 1.67683e+04 2.10294e+02 2.82354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30985e+04 -2.58640e+03 -1.47702e+05 5.60929e+02 -1.34176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53733e+04 -7.88025e+04 -6.92855e+04 3.04856e+02 -1.81182e+02 Constr. rmsd 3.22578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 359999 vol min/aver 0.351! load imb.: force 21.1% pme mesh/force 0.964 Step Time 360000 720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43813e+03 2.43719e+04 1.66594e+04 1.72384e+02 2.82121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31218e+04 -1.82292e+03 -1.48996e+05 5.29161e+02 -1.34948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53715e+04 -7.95766e+04 -6.90183e+04 3.04846e+02 2.08027e+02 Constr. rmsd 3.24543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 364999 vol min/aver 0.288! load imb.: force 11.4% pme mesh/force 1.201 Step Time 365000 730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52957e+03 2.40309e+04 1.67762e+04 1.65805e+02 2.69523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30103e+04 -2.46756e+03 -1.49239e+05 5.67563e+02 -1.35952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51038e+04 -8.08478e+04 -6.86295e+04 3.03372e+02 -2.11974e+02 Constr. rmsd 3.11890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 369999 vol min/aver 0.371! load imb.: force 18.9% pme mesh/force 1.229 Step Time 370000 740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29103e+03 2.39186e+04 1.65781e+04 1.55996e+02 2.76232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31327e+04 -2.13599e+03 -1.49623e+05 5.34353e+02 -1.36651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47132e+04 -8.19382e+04 -6.85905e+04 3.01222e+02 -1.50460e+02 Constr. rmsd 3.09140e-06 DD step 374999 vol min/aver 0.320 load imb.: force 6.6% pme mesh/force 1.219 Step Time 375000 750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44454e+03 2.43309e+04 1.67596e+04 1.68448e+02 2.87922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31015e+04 -1.83200e+03 -1.48809e+05 5.22730e+02 -1.34637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51610e+04 -7.94758e+04 -6.85666e+04 3.03687e+02 -2.61286e+02 Constr. rmsd 3.15377e-06 DD step 379999 vol min/aver 0.388 load imb.: force 30.0% pme mesh/force 1.037 Step Time 380000 760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37503e+03 2.40470e+04 1.67760e+04 1.66115e+02 2.83807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31265e+04 -1.97684e+03 -1.49679e+05 5.34900e+02 -1.36046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48108e+04 -8.12349e+04 -6.83271e+04 3.01759e+02 -3.19570e-01 Constr. rmsd 3.06396e-06 DD step 384999 vol min/aver 0.329 load imb.: force 6.7% pme mesh/force 1.247 Step Time 385000 770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41613e+03 2.39793e+04 1.68914e+04 1.84855e+02 2.86795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33485e+04 -2.35504e+03 -1.48840e+05 5.94275e+02 -1.35610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58948e+04 -7.97149e+04 -6.81648e+04 3.07727e+02 -4.66233e+00 Constr. rmsd 3.27835e-06 DD step 389999 vol min/aver 0.338 load imb.: force 7.1% pme mesh/force 1.216 Step Time 390000 780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23470e+03 2.43353e+04 1.67742e+04 1.74901e+02 2.75858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30846e+04 -2.49565e+03 -1.48801e+05 5.69451e+02 -1.35534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52019e+04 -8.03317e+04 -6.81115e+04 3.03912e+02 -1.77598e+02 Constr. rmsd 3.16435e-06 DD step 394999 vol min/aver 0.328 load imb.: force 5.6% pme mesh/force 1.238 Step Time 395000 790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41514e+03 2.39209e+04 1.68287e+04 1.47504e+02 2.78807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31365e+04 -2.61103e+03 -1.48204e+05 5.58809e+02 -1.35292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51224e+04 -8.01699e+04 -6.80556e+04 3.03474e+02 -5.26186e+02 Constr. rmsd 3.20277e-06 DD step 399999 vol min/aver 0.344 load imb.: force 6.9% pme mesh/force 1.192 Step Time 400000 800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36571e+03 2.42772e+04 1.68123e+04 1.78650e+02 2.82863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29881e+04 -1.92440e+03 -1.49797e+05 5.90045e+02 -1.35656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48224e+04 -8.08340e+04 -6.75879e+04 3.01823e+02 -3.13392e+01 Constr. rmsd 3.20194e-06 DD step 404999 vol min/aver 0.331 load imb.: force 5.3% pme mesh/force 1.184 Step Time 405000 810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41128e+03 2.38675e+04 1.67383e+04 1.67470e+02 2.73508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30761e+04 -2.20784e+03 -1.49589e+05 5.56232e+02 -1.36397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48786e+04 -8.15185e+04 -6.73695e+04 3.02132e+02 -6.23704e+01 Constr. rmsd 3.18414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 409999 vol min/aver 0.288! load imb.: force 10.4% pme mesh/force 1.136 Step Time 410000 820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33156e+03 2.39941e+04 1.68094e+04 1.60627e+02 2.84870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31781e+04 -1.93417e+03 -1.50229e+05 5.72243e+02 -1.36625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46630e+04 -8.19619e+04 -6.72364e+04 3.00945e+02 -1.33417e+02 Constr. rmsd 3.19126e-06 DD step 414999 vol min/aver 0.296 load imb.: force 6.2% pme mesh/force 1.175 Step Time 415000 830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28941e+03 2.36491e+04 1.68247e+04 1.96707e+02 2.91782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31444e+04 -2.32021e+03 -1.49788e+05 5.29895e+02 -1.36845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43361e+04 -8.25089e+04 -6.70277e+04 2.99145e+02 2.16554e+02 Constr. rmsd 3.04589e-06 DD step 419999 vol min/aver 0.306 load imb.: force 5.2% pme mesh/force 1.196 Step Time 420000 840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47507e+03 2.38499e+04 1.68932e+04 1.76064e+02 2.89177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30098e+04 -3.17494e+03 -1.47458e+05 5.33353e+02 -1.34824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53863e+04 -7.94375e+04 -6.70619e+04 3.04927e+02 -4.61981e+02 Constr. rmsd 3.14344e-06 DD step 424999 vol min/aver 0.351 load imb.: force 8.7% pme mesh/force 1.239 Step Time 425000 850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40600e+03 2.39543e+04 1.66599e+04 1.97320e+02 2.76248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27910e+04 -1.98299e+03 -1.49947e+05 5.97394e+02 -1.36144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54799e+04 -8.06641e+04 -6.70571e+04 3.05443e+02 -2.34928e+02 Constr. rmsd 3.21676e-06 DD step 429999 vol min/aver 0.334 load imb.: force 6.8% pme mesh/force 1.305 Step Time 430000 860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48057e+03 2.37643e+04 1.66891e+04 1.54082e+02 2.91347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27418e+04 -1.70430e+03 -1.50580e+05 5.48621e+02 -1.36476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51837e+04 -8.12922e+04 -6.66270e+04 3.03812e+02 3.43546e+02 Constr. rmsd 3.22424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 434999 vol min/aver 0.320! load imb.: force 7.8% pme mesh/force 1.232 Step Time 435000 870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27791e+03 2.39057e+04 1.68425e+04 1.60125e+02 2.86173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30036e+04 -2.38865e+03 -1.48796e+05 5.75429e+02 -1.35565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59289e+04 -7.96359e+04 -6.67025e+04 3.07915e+02 1.84207e+02 Constr. rmsd 3.12470e-06 DD step 439999 vol min/aver 0.391 load imb.: force 6.0% pme mesh/force 1.227 Step Time 440000 880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29746e+03 2.42846e+04 1.68242e+04 1.65993e+02 2.92995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27811e+04 -2.55006e+03 -1.48548e+05 5.56804e+02 -1.34820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54082e+04 -7.94118e+04 -6.64811e+04 3.05048e+02 5.64946e+02 Constr. rmsd 3.24747e-06 DD step 444999 vol min/aver 0.322 load imb.: force 5.4% pme mesh/force 1.151 Step Time 445000 890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25724e+03 2.39619e+04 1.70089e+04 1.66816e+02 2.84510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32612e+04 -3.12380e+03 -1.48122e+05 5.63362e+02 -1.35704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46886e+04 -8.10150e+04 -6.61930e+04 3.01086e+02 -2.11329e+02 Constr. rmsd 2.99033e-06 DD step 449999 vol min/aver 0.430 load imb.: force 17.3% pme mesh/force 1.095 Step Time 450000 900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25573e+03 2.36097e+04 1.68115e+04 1.41355e+02 2.85159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31622e+04 -2.66430e+03 -1.48443e+05 5.82192e+02 -1.36018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42045e+04 -8.18132e+04 -6.60701e+04 2.98421e+02 -2.15425e+02 Constr. rmsd 3.11320e-06 DD step 454999 vol min/aver 0.365 load imb.: force 7.2% pme mesh/force 1.182 Step Time 455000 910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22260e+03 2.37382e+04 1.68914e+04 1.60354e+02 2.91275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31520e+04 -1.96047e+03 -1.49495e+05 5.66373e+02 -1.36116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41030e+04 -8.20125e+04 -6.59471e+04 2.97862e+02 1.76950e+02 Constr. rmsd 3.19198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 459999 vol min/aver 0.324! load imb.: force 6.2% pme mesh/force 1.220 Step Time 460000 920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47244e+03 2.38225e+04 1.65151e+04 1.70957e+02 2.79673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33541e+04 -2.64538e+03 -1.48897e+05 5.60423e+02 -1.36558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48467e+04 -8.17116e+04 -6.57262e+04 3.01956e+02 1.25655e+02 Constr. rmsd 3.12938e-06 DD step 464999 vol min/aver 0.303 load imb.: force 9.6% pme mesh/force 1.170 Step Time 465000 930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42426e+03 2.40939e+04 1.66988e+04 1.65594e+02 2.76261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31455e+04 -2.23531e+03 -1.49073e+05 5.79681e+02 -1.35729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53034e+04 -8.04254e+04 -6.55031e+04 3.04471e+02 -9.48519e+01 Constr. rmsd 3.18485e-06 DD step 469999 vol min/aver 0.317 load imb.: force 7.4% pme mesh/force 1.273 Step Time 470000 940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42840e+03 2.38891e+04 1.67456e+04 1.71043e+02 2.84319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32586e+04 -1.99599e+03 -1.50045e+05 5.77195e+02 -1.36645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40053e+04 -8.26395e+04 -6.54275e+04 2.97324e+02 7.69237e+01 Constr. rmsd 3.07903e-06 DD step 474999 vol min/aver 0.297 load imb.: force 6.6% pme mesh/force 1.250 Step Time 475000 950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36907e+03 2.39994e+04 1.68620e+04 1.61295e+02 2.96027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33249e+04 -2.25348e+03 -1.49205e+05 5.53526e+02 -1.35878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47353e+04 -8.11430e+04 -6.50524e+04 3.01343e+02 2.34023e+02 Constr. rmsd 3.24392e-06 DD step 479999 vol min/aver 0.354 load imb.: force 7.8% pme mesh/force 1.217 Step Time 480000 960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26401e+03 2.37630e+04 1.65317e+04 1.92263e+02 2.79634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32881e+04 -2.53516e+03 -1.49471e+05 5.81345e+02 -1.37165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47037e+04 -8.24616e+04 -6.49633e+04 3.01169e+02 -1.39522e+01 Constr. rmsd 3.11237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 484999 vol min/aver 0.278! load imb.: force 7.7% pme mesh/force 1.194 Step Time 485000 970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43948e+03 2.39502e+04 1.66053e+04 1.48375e+02 2.80692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33375e+04 -3.04731e+03 -1.48218e+05 5.43886e+02 -1.36109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54760e+04 -8.06326e+04 -6.48117e+04 3.05421e+02 -5.76378e+02 Constr. rmsd 3.16444e-06 DD step 489999 vol min/aver 0.301 load imb.: force 9.1% pme mesh/force 1.201 Step Time 490000 980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21690e+03 2.40979e+04 1.67988e+04 2.00430e+02 2.87759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36061e+04 -2.25945e+03 -1.48808e+05 5.64563e+02 -1.35918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50975e+04 -8.08202e+04 -6.46104e+04 3.03337e+02 -1.59403e+01 Constr. rmsd 3.28240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 494999 vol min/aver 0.349! load imb.: force 15.0% pme mesh/force 1.083 Step Time 495000 990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55923e+03 2.38424e+04 1.66569e+04 1.99723e+02 2.83225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33498e+04 -2.66963e+03 -1.48762e+05 5.70884e+02 -1.36120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50858e+04 -8.10345e+04 -6.44582e+04 3.03273e+02 -2.52628e+02 Constr. rmsd 3.14585e-06 DD step 499999 vol min/aver 0.299 load imb.: force 7.7% pme mesh/force 1.216 Step Time 500000 1000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47121e+03 2.42853e+04 1.66096e+04 1.59028e+02 2.88432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31169e+04 -2.36576e+03 -1.48639e+05 6.27700e+02 -1.35085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57123e+04 -7.93725e+04 -6.44466e+04 3.06722e+02 4.78846e+01 Constr. rmsd 3.29294e-06 DD step 504999 vol min/aver 0.313 load imb.: force 11.7% pme mesh/force 1.223 Step Time 505000 1010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44588e+03 2.39652e+04 1.68215e+04 1.60408e+02 2.73880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36776e+04 -2.77206e+03 -1.48107e+05 5.46086e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53335e+04 -8.05452e+04 -6.44369e+04 3.04636e+02 1.54159e+02 Constr. rmsd 3.21078e-06 DD step 509999 vol min/aver 0.291 load imb.: force 7.8% pme mesh/force 1.234 Step Time 510000 1020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29551e+03 2.40839e+04 1.69763e+04 1.65692e+02 2.90899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34513e+04 -2.78335e+03 -1.48198e+05 5.75203e+02 -1.35427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48395e+04 -8.05872e+04 -6.41216e+04 3.01917e+02 -2.54832e+02 Constr. rmsd 3.11744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 514999 vol min/aver 0.318! load imb.: force 6.8% pme mesh/force 1.254 Step Time 515000 1030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22459e+03 2.41433e+04 1.67019e+04 1.29025e+02 2.86994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33333e+04 -2.71357e+03 -1.48178e+05 5.52710e+02 -1.35603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50351e+04 -8.05679e+04 -6.38850e+04 3.02994e+02 4.19488e+02 Constr. rmsd 3.08793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 519999 vol min/aver 0.301! load imb.: force 8.2% pme mesh/force 1.261 Step Time 520000 1040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43116e+03 2.38242e+04 1.67664e+04 1.90085e+02 2.86388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30299e+04 -2.10887e+03 -1.49738e+05 5.60954e+02 -1.36240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50048e+04 -8.12348e+04 -6.38884e+04 3.02827e+02 3.03794e+01 Constr. rmsd 3.23233e-06 DD step 524999 vol min/aver 0.311 load imb.: force 6.6% pme mesh/force 1.213 Step Time 525000 1050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35878e+03 2.39673e+04 1.69906e+04 1.97645e+02 2.88625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36208e+04 -2.50451e+03 -1.48363e+05 5.73255e+02 -1.35514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63306e+04 -7.91837e+04 -6.36608e+04 3.10126e+02 6.10014e+02 Constr. rmsd 3.22338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 529999 vol min/aver 0.287! load imb.: force 5.6% pme mesh/force 1.198 Step Time 530000 1060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21249e+03 2.42869e+04 1.70433e+04 1.75661e+02 2.87678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35664e+04 -2.20552e+03 -1.48507e+05 6.21609e+02 -1.35063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55845e+04 -7.94781e+04 -6.35598e+04 3.06018e+02 8.21428e+01 Constr. rmsd 3.25530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 534999 vol min/aver 0.312! load imb.: force 6.1% pme mesh/force 1.176 Step Time 535000 1070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23268e+03 2.38405e+04 1.68832e+04 1.71430e+02 2.92958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34232e+04 -2.13601e+03 -1.49150e+05 5.88129e+02 -1.36064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53834e+04 -8.06806e+04 -6.33339e+04 3.04911e+02 4.00595e+02 Constr. rmsd 3.16163e-06 DD step 539999 vol min/aver 0.303 load imb.: force 4.3% pme mesh/force 1.206 Step Time 540000 1080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32919e+03 2.40902e+04 1.68480e+04 1.67444e+02 2.83119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34656e+04 -2.75244e+03 -1.48585e+05 5.81269e+02 -1.35955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49780e+04 -8.09774e+04 -6.32328e+04 3.02679e+02 -2.33252e+02 Constr. rmsd 3.07192e-06 DD step 544999 vol min/aver 0.303 load imb.: force 6.5% pme mesh/force 1.216 Step Time 545000 1090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54217e+03 2.40496e+04 1.66425e+04 1.77431e+02 2.78030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30483e+04 -2.52836e+03 -1.48031e+05 5.67560e+02 -1.34848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50123e+04 -7.98356e+04 -6.31008e+04 3.02868e+02 -1.49828e+02 Constr. rmsd 3.12334e-06 DD step 549999 vol min/aver 0.307 load imb.: force 5.6% pme mesh/force 1.158 Step Time 550000 1100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14642e+03 2.42994e+04 1.65493e+04 1.88511e+02 2.82483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29542e+04 -2.60455e+03 -1.49403e+05 5.72335e+02 -1.36381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56783e+04 -8.07022e+04 -6.28118e+04 3.06535e+02 2.60208e+02 Constr. rmsd 3.20552e-06 DD step 554999 vol min/aver 0.305 load imb.: force 7.6% pme mesh/force 1.219 Step Time 555000 1110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23559e+03 2.42946e+04 1.68173e+04 1.79683e+02 2.80911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32881e+04 -2.78664e+03 -1.47971e+05 5.71768e+02 -1.35138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50161e+04 -8.01221e+04 -6.28256e+04 3.02889e+02 -1.29631e+02 Constr. rmsd 3.27728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 559999 vol min/aver 0.287! load imb.: force 10.3% pme mesh/force 1.247 Step Time 560000 1120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44074e+03 2.38536e+04 1.66675e+04 1.76005e+02 2.76617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32355e+04 -3.03599e+03 -1.48575e+05 5.88581e+02 -1.36354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46746e+04 -8.16796e+04 -6.25263e+04 3.01009e+02 -3.84073e+02 Constr. rmsd 3.15205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 564999 vol min/aver 0.296! load imb.: force 8.7% pme mesh/force 1.242 Step Time 565000 1130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55898e+03 2.41994e+04 1.67717e+04 1.65471e+02 2.81232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29872e+04 -3.13756e+03 -1.48441e+05 5.60707e+02 -1.35497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56087e+04 -7.98884e+04 -6.24395e+04 3.06152e+02 -6.22740e+02 Constr. rmsd 3.35992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 569999 vol min/aver 0.291! load imb.: force 6.4% pme mesh/force 1.232 Step Time 570000 1140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24035e+03 2.43412e+04 1.68226e+04 1.61331e+02 2.80667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31702e+04 -1.84005e+03 -1.49580e+05 5.96807e+02 -1.35622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55393e+04 -8.00824e+04 -6.23082e+04 3.05770e+02 -4.83969e+01 Constr. rmsd 3.29470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 574999 vol min/aver 0.289! load imb.: force 5.6% pme mesh/force 1.209 Step Time 575000 1150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34840e+03 2.42931e+04 1.67245e+04 1.73864e+02 2.68778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32983e+04 -2.89992e+03 -1.48256e+05 5.84482e+02 -1.35642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56356e+04 -8.00065e+04 -6.20448e+04 3.06300e+02 -1.08833e+02 Constr. rmsd 3.10775e-06 DD step 579999 vol min/aver 0.319 load imb.: force 5.8% pme mesh/force 1.232 Step Time 580000 1160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31888e+03 2.45206e+04 1.70474e+04 1.96846e+02 2.76726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36860e+04 -2.60544e+03 -1.47839e+05 6.03880e+02 -1.34676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51743e+04 -7.95015e+04 -6.17351e+04 3.03760e+02 -1.85525e+02 Constr. rmsd 3.23402e-06 DD step 584999 vol min/aver 0.328 load imb.: force 5.5% pme mesh/force 1.215 Step Time 585000 1170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23612e+03 2.36370e+04 1.65954e+04 1.47003e+02 2.80835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32060e+04 -1.64862e+03 -1.50103e+05 5.55134e+02 -1.36978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43439e+04 -8.26343e+04 -6.13915e+04 2.99188e+02 3.88874e+02 Constr. rmsd 3.08607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 589999 vol min/aver 0.294! load imb.: force 6.4% pme mesh/force 1.213 Step Time 590000 1180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35986e+03 2.38772e+04 1.67780e+04 1.71975e+02 2.79827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33972e+04 -2.50927e+03 -1.48634e+05 6.15000e+02 -1.35940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49700e+04 -8.09696e+04 -6.16434e+04 3.02635e+02 -1.77935e+02 Constr. rmsd 3.28295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 594999 vol min/aver 0.298! load imb.: force 6.9% pme mesh/force 1.308 Step Time 595000 1190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39085e+03 2.38179e+04 1.69588e+04 1.98091e+02 2.88134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31458e+04 -2.66640e+03 -1.48758e+05 5.46953e+02 -1.35776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47823e+04 -8.09939e+04 -6.13131e+04 3.01602e+02 -9.36368e+01 Constr. rmsd 3.23860e-06 DD step 599999 vol min/aver 0.326 load imb.: force 10.5% pme mesh/force 1.237 Step Time 600000 1200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24541e+03 2.39369e+04 1.66819e+04 1.31527e+02 2.83531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35047e+04 -1.75162e+03 -1.50470e+05 5.14283e+02 -1.37381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46905e+04 -8.26901e+04 -6.10675e+04 3.01097e+02 4.07741e+02 Constr. rmsd 3.00778e-06 DD step 604999 vol min/aver 0.311 load imb.: force 6.9% pme mesh/force 1.213 Step Time 605000 1210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47072e+03 2.43057e+04 1.67197e+04 1.56191e+02 2.78166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32202e+04 -2.63904e+03 -1.49209e+05 5.69546e+02 -1.36065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43657e+04 -8.16992e+04 -6.08424e+04 2.99309e+02 -3.37935e+02 Constr. rmsd 3.24847e-06 DD step 609999 vol min/aver 0.305 load imb.: force 5.9% pme mesh/force 1.229 Step Time 610000 1220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45228e+03 2.39754e+04 1.67533e+04 1.87228e+02 2.82440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32005e+04 -2.35474e+03 -1.48555e+05 5.87085e+02 -1.35331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53674e+04 -7.99636e+04 -6.07245e+04 3.04823e+02 2.12835e+02 Constr. rmsd 3.18889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 614999 vol min/aver 0.291! load imb.: force 7.3% pme mesh/force 1.182 Step Time 615000 1230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27048e+03 2.39337e+04 1.67088e+04 1.73972e+02 2.87730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32663e+04 -2.37976e+03 -1.49340e+05 6.36231e+02 -1.36386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46203e+04 -8.17655e+04 -6.06759e+04 3.00710e+02 -5.25752e+01 Constr. rmsd 3.40473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 619999 vol min/aver 0.291! load imb.: force 9.1% pme mesh/force 1.229 Step Time 620000 1240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33858e+03 2.44689e+04 1.68049e+04 1.86448e+02 2.78691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32248e+04 -2.33280e+03 -1.48467e+05 5.44599e+02 -1.34894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51973e+04 -7.96968e+04 -6.04902e+04 3.03886e+02 -1.68664e+02 Constr. rmsd 3.21705e-06 DD step 624999 vol min/aver 0.293 load imb.: force 8.8% pme mesh/force 1.198 Step Time 625000 1250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37021e+03 2.40933e+04 1.67452e+04 1.73231e+02 2.75666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34258e+04 -1.82065e+03 -1.49864e+05 5.63469e+02 -1.36408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43077e+04 -8.21001e+04 -6.03179e+04 2.98989e+02 3.11495e+02 Constr. rmsd 3.06509e-06 DD step 629999 vol min/aver 0.335 load imb.: force 7.4% pme mesh/force 1.179 Step Time 630000 1260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29376e+03 2.39218e+04 1.69770e+04 1.27147e+02 2.87661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33235e+04 -1.91900e+03 -1.49433e+05 5.31865e+02 -1.35947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48516e+04 -8.10955e+04 -6.03464e+04 3.01984e+02 6.41246e+02 Constr. rmsd 3.05879e-06 DD step 634999 vol min/aver 0.305 load imb.: force 12.8% pme mesh/force 1.146 Step Time 635000 1270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38441e+03 2.36375e+04 1.68738e+04 2.00563e+02 2.84788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29565e+04 -1.73030e+03 -1.49781e+05 5.62797e+02 -1.35961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46242e+04 -8.13369e+04 -6.02044e+04 3.00732e+02 8.90957e+01 Constr. rmsd 3.12774e-06 DD step 639999 vol min/aver 0.333 load imb.: force 4.6% pme mesh/force 1.220 Step Time 640000 1280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32250e+03 2.44808e+04 1.66825e+04 1.62896e+02 2.85319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30346e+04 -2.02245e+03 -1.49494e+05 5.75245e+02 -1.35474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46146e+04 -8.08596e+04 -5.99627e+04 3.00679e+02 1.19274e+02 Constr. rmsd 3.16931e-06 DD step 644999 vol min/aver 0.316 load imb.: force 5.0% pme mesh/force 1.215 Step Time 645000 1290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39451e+03 2.38147e+04 1.67725e+04 1.58176e+02 2.70472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30013e+04 -2.20257e+03 -1.49348e+05 5.59273e+02 -1.36148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44262e+04 -8.17222e+04 -5.98623e+04 2.99641e+02 -7.88398e+02 Constr. rmsd 3.04151e-06 DD step 649999 vol min/aver 0.345 load imb.: force 6.3% pme mesh/force 1.217 Step Time 650000 1300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36297e+03 2.39085e+04 1.66538e+04 1.59509e+02 2.80131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28332e+04 -2.60086e+03 -1.48420e+05 5.93750e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52871e+04 -8.00873e+04 -5.98747e+04 3.04381e+02 -2.24138e+02 Constr. rmsd 3.08910e-06 DD step 654999 vol min/aver 0.318 load imb.: force 7.3% pme mesh/force 1.184 Step Time 655000 1310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51939e+03 2.38637e+04 1.67302e+04 2.03268e+02 2.82910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27986e+04 -2.19986e+03 -1.49494e+05 5.97370e+02 -1.35750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55608e+04 -8.01892e+04 -5.94389e+04 3.05888e+02 1.18215e+02 Constr. rmsd 3.12962e-06 DD step 659999 vol min/aver 0.338 load imb.: force 7.8% pme mesh/force 1.180 Step Time 660000 1320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40715e+03 2.40580e+04 1.67274e+04 1.64196e+02 2.73874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33464e+04 -2.27279e+03 -1.49635e+05 5.82995e+02 -1.36576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56059e+04 -8.09700e+04 -5.91784e+04 3.06136e+02 -1.36711e+02 Constr. rmsd 3.21315e-06 DD step 664999 vol min/aver 0.323 load imb.: force 8.2% pme mesh/force 1.200 Step Time 665000 1330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33233e+03 2.41894e+04 1.69902e+04 1.90207e+02 2.88903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35880e+04 -2.57752e+03 -1.48206e+05 5.89214e+02 -1.35191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61517e+04 -7.90391e+04 -5.89612e+04 3.09141e+02 2.29663e+02 Constr. rmsd 3.29835e-06 DD step 669999 vol min/aver 0.314 load imb.: force 6.2% pme mesh/force 1.228 Step Time 670000 1340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31564e+03 2.38362e+04 1.67885e+04 1.30767e+02 2.74105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34156e+04 -2.46458e+03 -1.48615e+05 5.61256e+02 -1.36122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47682e+04 -8.13538e+04 -5.91791e+04 3.01524e+02 -4.52745e+02 Constr. rmsd 3.03421e-06 DD step 674999 vol min/aver 0.309 load imb.: force 8.9% pme mesh/force 1.262 Step Time 675000 1350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27825e+03 2.36581e+04 1.68414e+04 1.47632e+02 2.77215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33516e+04 -2.58787e+03 -1.48075e+05 5.61104e+02 -1.35756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46242e+04 -8.11313e+04 -5.90681e+04 3.00732e+02 -7.95561e+01 Constr. rmsd 3.24936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 679999 vol min/aver 0.294! load imb.: force 6.6% pme mesh/force 1.232 Step Time 680000 1360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56704e+03 2.35780e+04 1.70017e+04 1.63200e+02 2.87853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31791e+04 -2.26826e+03 -1.48565e+05 5.59805e+02 -1.35265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50366e+04 -8.02280e+04 -5.87587e+04 3.03002e+02 -4.01936e+02 Constr. rmsd 3.12875e-06 DD step 684999 vol min/aver 0.307 load imb.: force 4.5% pme mesh/force 1.220 Step Time 685000 1370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48187e+03 2.36738e+04 1.68359e+04 2.15619e+02 2.89025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30661e+04 -2.30322e+03 -1.49368e+05 5.99830e+02 -1.36040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50900e+04 -8.09505e+04 -5.83966e+04 3.03296e+02 -8.21060e+01 Constr. rmsd 3.18909e-06 DD step 689999 vol min/aver 0.306 load imb.: force 5.5% pme mesh/force 1.228 Step Time 690000 1380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24724e+03 2.38280e+04 1.69257e+04 1.99217e+02 2.88626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34479e+04 -1.67242e+03 -1.49462e+05 5.70374e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46908e+04 -8.12350e+04 -5.83092e+04 3.01098e+02 3.14555e+02 Constr. rmsd 3.00308e-06 DD step 694999 vol min/aver 0.313 load imb.: force 7.0% pme mesh/force 1.245 Step Time 695000 1390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31896e+03 2.42070e+04 1.69029e+04 1.57042e+02 2.82446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31308e+04 -2.37603e+03 -1.47969e+05 6.15960e+02 -1.34449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52249e+04 -7.92243e+04 -5.83858e+04 3.04039e+02 2.08636e+02 Constr. rmsd 3.17542e-06 DD step 699999 vol min/aver 0.305 load imb.: force 5.0% pme mesh/force 1.217 Step Time 700000 1400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39514e+03 2.36835e+04 1.68707e+04 1.57185e+02 2.83699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32195e+04 -1.85068e+03 -1.49528e+05 5.59154e+02 -1.36096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46814e+04 -8.14142e+04 -5.81984e+04 3.01046e+02 -1.57662e+02 Constr. rmsd 3.26219e-06 DD step 704999 vol min/aver 0.307 load imb.: force 5.1% pme mesh/force 1.208 Step Time 705000 1410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17928e+03 2.39439e+04 1.69598e+04 1.58860e+02 2.96823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28735e+04 -2.13465e+03 -1.49437e+05 5.53658e+02 -1.35682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46475e+04 -8.10343e+04 -5.79164e+04 3.00860e+02 -1.38747e+02 Constr. rmsd 3.03927e-06 DD step 709999 vol min/aver 0.306 load imb.: force 6.3% pme mesh/force 1.219 Step Time 710000 1420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43261e+03 2.39649e+04 1.67341e+04 2.23921e+02 2.76219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29236e+04 -2.43146e+03 -1.48900e+05 5.78558e+02 -1.35559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51214e+04 -8.04374e+04 -5.77124e+04 3.03469e+02 -1.46213e+02 Constr. rmsd 3.07416e-06 DD step 714999 vol min/aver 0.298 load imb.: force 6.4% pme mesh/force 1.179 Step Time 715000 1430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20962e+03 2.42227e+04 1.67389e+04 1.88367e+02 2.87460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29442e+04 -2.55164e+03 -1.48782e+05 5.79180e+02 -1.35465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47376e+04 -8.07271e+04 -5.74000e+04 3.01356e+02 1.19090e+02 Constr. rmsd 3.30506e-06 DD step 719999 vol min/aver 0.326 load imb.: force 7.5% pme mesh/force 1.181 Step Time 720000 1440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39747e+03 2.38085e+04 1.66738e+04 1.89545e+02 2.84935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33777e+04 -1.91026e+03 -1.48559e+05 5.40766e+02 -1.35387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51748e+04 -8.02126e+04 -5.74054e+04 3.03763e+02 6.48549e+01 Constr. rmsd 3.15334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 724999 vol min/aver 0.320! load imb.: force 6.1% pme mesh/force 1.235 Step Time 725000 1450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44067e+03 2.36202e+04 1.66721e+04 1.82639e+02 2.84298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32715e+04 -2.68727e+03 -1.47929e+05 5.50754e+02 -1.35578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46759e+04 -8.09021e+04 -5.71824e+04 3.01016e+02 2.74527e+02 Constr. rmsd 3.08735e-06 DD step 729999 vol min/aver 0.360 load imb.: force 7.6% pme mesh/force 1.255 Step Time 730000 1460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45815e+03 2.40992e+04 1.67411e+04 2.02753e+02 2.81445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34644e+04 -2.06443e+03 -1.49000e+05 6.01142e+02 -1.35612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49043e+04 -8.07079e+04 -5.71186e+04 3.02274e+02 -6.69660e+01 Constr. rmsd 3.17183e-06 DD step 734999 vol min/aver 0.359 load imb.: force 5.2% pme mesh/force 1.215 Step Time 735000 1470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54774e+03 2.37853e+04 1.66427e+04 1.44452e+02 2.86750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35765e+04 -2.52684e+03 -1.48059e+05 5.85979e+02 -1.35589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46507e+04 -8.09379e+04 -5.69029e+04 3.00878e+02 -1.55187e+02 Constr. rmsd 3.11839e-06 DD step 739999 vol min/aver 0.469 load imb.: force 7.1% pme mesh/force 1.239 Step Time 740000 1480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30471e+03 2.38783e+04 1.69726e+04 1.69592e+02 2.86075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36928e+04 -2.19283e+03 -1.48377e+05 5.78396e+02 -1.35498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53165e+04 -8.01815e+04 -5.66622e+04 3.04543e+02 2.68216e+02 Constr. rmsd 3.25337e-06 DD step 744999 vol min/aver 0.390 load imb.: force 7.6% pme mesh/force 1.201 Step Time 745000 1490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44348e+03 2.36582e+04 1.65900e+04 1.67978e+02 2.90948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31473e+04 -2.58402e+03 -1.49114e+05 5.63757e+02 -1.36512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54558e+04 -8.10564e+04 -5.65604e+04 3.05310e+02 -8.23401e+01 Constr. rmsd 3.25159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 749999 vol min/aver 0.309! load imb.: force 6.7% pme mesh/force 1.210 Step Time 750000 1500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44868e+03 2.42661e+04 1.68134e+04 1.58619e+02 2.86968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37302e+04 -2.35117e+03 -1.48185e+05 5.46722e+02 -1.35163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52078e+04 -7.99555e+04 -5.63476e+04 3.03945e+02 2.38411e+01 Constr. rmsd 3.11107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 754999 vol min/aver 0.325! load imb.: force 7.8% pme mesh/force 1.214 Step Time 755000 1510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41901e+03 2.38902e+04 1.66684e+04 1.73210e+02 2.75679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33118e+04 -2.05327e+03 -1.49184e+05 5.65440e+02 -1.36076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43090e+04 -8.17671e+04 -5.62972e+04 2.98996e+02 -2.28280e+02 Constr. rmsd 3.05720e-06 DD step 759999 vol min/aver 0.304 load imb.: force 8.2% pme mesh/force 1.199 Step Time 760000 1520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51508e+03 2.41724e+04 1.69036e+04 1.80427e+02 2.79381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33306e+04 -2.80974e+03 -1.48108e+05 6.41206e+02 -1.35042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46340e+04 -8.04078e+04 -5.58850e+04 3.00785e+02 -1.90292e+02 Constr. rmsd 3.30490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 764999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.354 Step Time 765000 1530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33918e+03 2.37201e+04 1.68410e+04 1.98602e+02 2.81844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33142e+04 -2.23231e+03 -1.49122e+05 5.74043e+02 -1.36177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48983e+04 -8.12785e+04 -5.58614e+04 3.02241e+02 -3.01896e+02 Constr. rmsd 3.10119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 769999 vol min/aver 0.290! load imb.: force 7.6% pme mesh/force 1.191 Step Time 770000 1540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52344e+03 2.41603e+04 1.69170e+04 1.66426e+02 2.81220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32540e+04 -2.66232e+03 -1.48213e+05 6.08736e+02 -1.34941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53043e+04 -7.96369e+04 -5.57293e+04 3.04476e+02 -3.16805e+02 Constr. rmsd 3.27462e-06 DD step 774999 vol min/aver 0.332 load imb.: force 7.2% pme mesh/force 1.267 Step Time 775000 1550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32735e+03 2.38675e+04 1.68896e+04 1.69520e+02 2.85225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32899e+04 -1.86620e+03 -1.49050e+05 5.23412e+02 -1.35577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51243e+04 -8.04525e+04 -5.56095e+04 3.03485e+02 -1.61359e+02 Constr. rmsd 3.11607e-06 DD step 779999 vol min/aver 0.309 load imb.: force 4.3% pme mesh/force 1.268 Step Time 780000 1560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30659e+03 2.36274e+04 1.70698e+04 1.89267e+02 2.81719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32372e+04 -2.50348e+03 -1.48324e+05 5.51128e+02 -1.35503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53459e+04 -8.01572e+04 -5.55172e+04 3.04705e+02 -1.54310e+02 Constr. rmsd 3.20744e-06 DD step 784999 vol min/aver 0.301 load imb.: force 7.2% pme mesh/force 1.224 Step Time 785000 1570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39880e+03 2.40480e+04 1.69860e+04 1.34760e+02 2.88760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32166e+04 -2.76453e+03 -1.48008e+05 5.65866e+02 -1.34968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44810e+04 -8.04873e+04 -5.53655e+04 2.99943e+02 -1.59109e+01 Constr. rmsd 3.17660e-06 DD step 789999 vol min/aver 0.311 load imb.: force 6.6% pme mesh/force 1.233 Step Time 790000 1580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48848e+03 2.40128e+04 1.68559e+04 1.74197e+02 2.80753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35550e+04 -2.05605e+03 -1.48441e+05 5.65685e+02 -1.35148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52243e+04 -7.99232e+04 -5.50834e+04 3.04035e+02 8.42503e+00 Constr. rmsd 3.06049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 794999 vol min/aver 0.298! load imb.: force 5.7% pme mesh/force 1.184 Step Time 795000 1590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39358e+03 2.41870e+04 1.69609e+04 2.04822e+02 2.86009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36017e+04 -3.38523e+03 -1.47898e+05 5.69268e+02 -1.35709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49722e+04 -8.07366e+04 -5.49408e+04 3.02648e+02 -2.88601e+02 Constr. rmsd 3.22990e-06 DD step 799999 vol min/aver 0.298 load imb.: force 10.7% pme mesh/force 1.180 Step Time 800000 1600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25704e+03 2.42705e+04 1.69563e+04 1.79884e+02 2.95331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33590e+04 -2.75771e+03 -1.47997e+05 5.83121e+02 -1.34913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49429e+04 -7.99705e+04 -5.46728e+04 3.02486e+02 -2.65680e+01 Constr. rmsd 3.22869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 804999 vol min/aver 0.300! load imb.: force 6.4% pme mesh/force 1.208 Step Time 805000 1610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42577e+03 2.45650e+04 1.68698e+04 1.60568e+02 2.80401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35690e+04 -2.62175e+03 -1.48460e+05 5.68641e+02 -1.35257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59263e+04 -7.93305e+04 -5.45580e+04 3.07900e+02 2.72790e+02 Constr. rmsd 3.25838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 809999 vol min/aver 0.292! load imb.: force 7.4% pme mesh/force 1.246 Step Time 810000 1620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16886e+03 2.38905e+04 1.69870e+04 1.70148e+02 2.79622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40019e+04 -2.24308e+03 -1.48984e+05 5.90428e+02 -1.36626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50345e+04 -8.15912e+04 -5.41476e+04 3.02990e+02 1.57264e+02 Constr. rmsd 3.10812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 814999 vol min/aver 0.317! load imb.: force 6.4% pme mesh/force 1.219 Step Time 815000 1630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28854e+03 2.41182e+04 1.69360e+04 1.67087e+02 2.90388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38306e+04 -2.65731e+03 -1.47578e+05 5.66890e+02 -1.35085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55136e+04 -7.95716e+04 -5.41404e+04 3.05628e+02 6.94888e+01 Constr. rmsd 3.07453e-06 DD step 819999 vol min/aver 0.342 load imb.: force 6.9% pme mesh/force 1.208 Step Time 820000 1640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26620e+03 2.36074e+04 1.68292e+04 1.64471e+02 2.84717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33175e+04 -2.79889e+03 -1.48730e+05 5.51268e+02 -1.36580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46442e+04 -8.19362e+04 -5.41561e+04 3.00842e+02 -1.15328e+02 Constr. rmsd 3.27551e-06 DD step 824999 vol min/aver 0.345 load imb.: force 6.7% pme mesh/force 1.193 Step Time 825000 1650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43466e+03 2.42450e+04 1.71434e+04 1.60747e+02 2.74599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35908e+04 -2.24593e+03 -1.48662e+05 6.00523e+02 -1.35168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50513e+04 -8.01171e+04 -5.38469e+04 3.03083e+02 2.54580e+01 Constr. rmsd 2.96851e-06 DD step 829999 vol min/aver 0.305 load imb.: force 6.1% pme mesh/force 1.167 Step Time 830000 1660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34578e+03 2.39006e+04 1.69748e+04 1.81492e+02 2.88804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32515e+04 -2.25424e+03 -1.49070e+05 5.64187e+02 -1.35721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49698e+04 -8.07508e+04 -5.35458e+04 3.02634e+02 1.05013e+02 Constr. rmsd 3.21001e-06 DD step 834999 vol min/aver 0.320 load imb.: force 6.4% pme mesh/force 1.233 Step Time 835000 1670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41462e+03 2.38673e+04 1.68921e+04 1.61787e+02 2.87317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36483e+04 -2.27648e+03 -1.48192e+05 6.06209e+02 -1.35302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46235e+04 -8.06784e+04 -5.36464e+04 3.00728e+02 1.27184e+02 Constr. rmsd 3.13339e-06 DD step 839999 vol min/aver 0.298 load imb.: force 7.0% pme mesh/force 1.225 Step Time 840000 1680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36977e+03 2.40023e+04 1.70293e+04 2.12909e+02 2.93536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36919e+04 -2.30787e+03 -1.47667e+05 5.59475e+02 -1.34558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53204e+04 -7.92373e+04 -5.35252e+04 3.04565e+02 2.27748e+02 Constr. rmsd 3.23350e-06 DD step 844999 vol min/aver 0.309 load imb.: force 6.7% pme mesh/force 1.224 Step Time 845000 1690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39540e+03 2.40630e+04 1.69450e+04 1.70489e+02 2.78179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38344e+04 -2.48842e+03 -1.48381e+05 5.79180e+02 -1.35769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47394e+04 -8.10292e+04 -5.32128e+04 3.01366e+02 -9.95030e+01 Constr. rmsd 3.17043e-06 DD step 849999 vol min/aver 0.317 load imb.: force 6.3% pme mesh/force 1.198 Step Time 850000 1700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27702e+03 2.42361e+04 1.70960e+04 1.33589e+02 2.91036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40306e+04 -2.07752e+03 -1.47597e+05 5.95142e+02 -1.34457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57870e+04 -7.86703e+04 -5.30491e+04 3.07134e+02 6.07287e+02 Constr. rmsd 3.23914e-06 DD step 854999 vol min/aver 0.328 load imb.: force 5.9% pme mesh/force 1.213 Step Time 855000 1710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38138e+03 2.37777e+04 1.69488e+04 1.74507e+02 2.82099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37206e+04 -1.57528e+03 -1.49002e+05 5.47954e+02 -1.35647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52336e+04 -8.04130e+04 -5.29530e+04 3.04087e+02 -1.52733e+02 Constr. rmsd 3.15454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 859999 vol min/aver 0.304! load imb.: force 6.3% pme mesh/force 1.180 Step Time 860000 1720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32189e+03 2.42225e+04 1.68743e+04 1.58641e+02 2.84629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34179e+04 -2.24790e+03 -1.49543e+05 5.88456e+02 -1.36197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47269e+04 -8.14697e+04 -5.24761e+04 3.01297e+02 5.03485e+02 Constr. rmsd 3.04593e-06 DD step 864999 vol min/aver 0.314 load imb.: force 7.0% pme mesh/force 1.262 Step Time 865000 1730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57398e+03 2.40872e+04 1.68136e+04 1.96033e+02 2.89742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34128e+04 -2.93273e+03 -1.47840e+05 5.96972e+02 -1.35020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57150e+04 -7.93055e+04 -5.25048e+04 3.06737e+02 3.08021e+02 Constr. rmsd 3.12783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 869999 vol min/aver 0.290! load imb.: force 12.7% pme mesh/force 1.214 Step Time 870000 1740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39403e+03 2.42061e+04 1.67590e+04 1.55930e+02 2.89857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32914e+04 -2.48232e+03 -1.48480e+05 5.51238e+02 -1.35289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43735e+04 -8.09154e+04 -5.26041e+04 2.99351e+02 1.19315e+02 Constr. rmsd 3.05475e-06 DD step 874999 vol min/aver 0.303 load imb.: force 8.5% pme mesh/force 1.231 Step Time 875000 1750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23967e+03 2.38940e+04 1.67663e+04 1.56294e+02 2.80841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35233e+04 -2.37893e+03 -1.49174e+05 6.16557e+02 -1.36595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49872e+04 -8.16080e+04 -5.22996e+04 3.02730e+02 6.82485e+00 Constr. rmsd 3.09278e-06 DD step 879999 vol min/aver 0.310 load imb.: force 20.7% pme mesh/force 1.050 Step Time 880000 1760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47128e+03 2.41047e+04 1.69175e+04 1.61316e+02 2.88910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32803e+04 -2.28769e+03 -1.48780e+05 5.71366e+02 -1.35233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59615e+04 -7.92711e+04 -5.22332e+04 3.08094e+02 5.96213e+01 Constr. rmsd 3.31608e-06 DD step 884999 vol min/aver 0.352 load imb.: force 7.4% pme mesh/force 1.219 Step Time 885000 1770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24515e+03 2.39140e+04 1.68802e+04 1.44390e+02 2.76912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38012e+04 -2.38490e+03 -1.48804e+05 5.30738e+02 -1.36507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49198e+04 -8.15871e+04 -5.21017e+04 3.02359e+02 2.11918e+02 Constr. rmsd 3.24202e-06 DD step 889999 vol min/aver 0.341 load imb.: force 8.0% pme mesh/force 1.225 Step Time 890000 1780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41083e+03 2.40479e+04 1.68659e+04 1.63316e+02 2.85603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36269e+04 -2.86166e+03 -1.47947e+05 5.85349e+02 -1.35507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62140e+04 -7.92926e+04 -5.18668e+04 3.09484e+02 -1.88705e+02 Constr. rmsd 3.23614e-06 DD step 894999 vol min/aver 0.339 load imb.: force 5.8% pme mesh/force 1.192 Step Time 895000 1790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23098e+03 2.39689e+04 1.65756e+04 1.60610e+02 2.75730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35397e+04 -2.04807e+03 -1.48887e+05 5.71472e+02 -1.36210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58279e+04 -8.03824e+04 -5.18198e+04 3.07359e+02 -1.93131e+02 Constr. rmsd 3.20592e-06 DD step 899999 vol min/aver 0.395 load imb.: force 7.4% pme mesh/force 1.238 Step Time 900000 1800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38946e+03 2.39438e+04 1.67233e+04 1.49547e+02 2.84584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36752e+04 -1.62946e+03 -1.49798e+05 5.56368e+02 -1.36494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47248e+04 -8.17692e+04 -5.15009e+04 3.01285e+02 4.34583e+02 Constr. rmsd 3.15655e-06 DD step 904999 vol min/aver 0.418 load imb.: force 6.2% pme mesh/force 1.218 Step Time 905000 1810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41308e+03 2.41161e+04 1.68678e+04 1.59371e+02 2.82181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33217e+04 -2.45820e+03 -1.49015e+05 5.50746e+02 -1.35866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50580e+04 -8.08082e+04 -5.10903e+04 3.03120e+02 -1.40423e+02 Constr. rmsd 3.13172e-06 DD step 909999 vol min/aver 0.383 load imb.: force 9.3% pme mesh/force 1.250 Step Time 910000 1820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73150e+03 2.41131e+04 1.68223e+04 1.75340e+02 2.74358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36801e+04 -2.60681e+03 -1.48516e+05 5.71589e+02 -1.35645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50032e+04 -8.06422e+04 -5.12566e+04 3.02818e+02 -3.26098e+02 Constr. rmsd 3.20157e-06 DD step 914999 vol min/aver 0.407 load imb.: force 6.8% pme mesh/force 1.227 Step Time 915000 1830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23633e+03 2.40507e+04 1.66435e+04 1.57770e+02 2.84416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31618e+04 -2.26939e+03 -1.48766e+05 5.61657e+02 -1.35703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53467e+04 -8.03559e+04 -5.10853e+04 3.04709e+02 1.03401e+02 Constr. rmsd 3.16161e-06 DD step 919999 vol min/aver 0.376 load imb.: force 6.8% pme mesh/force 1.225 Step Time 920000 1840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25760e+03 2.37926e+04 1.66750e+04 1.47925e+02 2.79732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33165e+04 -2.26721e+03 -1.49279e+05 5.59085e+02 -1.36634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44321e+04 -8.22016e+04 -5.10228e+04 2.99674e+02 -1.86903e+02 Constr. rmsd 3.10993e-06 DD step 924999 vol min/aver 0.342 load imb.: force 5.8% pme mesh/force 1.218 Step Time 925000 1850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28401e+03 2.45218e+04 1.68873e+04 1.62460e+02 2.79181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35407e+04 -2.29871e+03 -1.48256e+05 6.13930e+02 -1.34834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52286e+04 -7.96054e+04 -5.06227e+04 3.04059e+02 1.94564e+01 Constr. rmsd 3.16765e-06 DD step 929999 vol min/aver 0.319 load imb.: force 4.3% pme mesh/force 1.352 Step Time 930000 1860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41544e+03 2.42749e+04 1.70270e+04 1.52899e+02 2.79894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34167e+04 -2.43980e+03 -1.48011e+05 5.84486e+02 -1.34614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53364e+04 -7.92778e+04 -5.05568e+04 3.04653e+02 7.07334e+01 Constr. rmsd 3.17258e-06 DD step 934999 vol min/aver 0.360 load imb.: force 6.9% pme mesh/force 1.224 Step Time 935000 1870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38123e+03 2.41502e+04 1.66826e+04 1.75344e+02 2.81899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30950e+04 -2.12846e+03 -1.49376e+05 5.58626e+02 -1.35832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47966e+04 -8.10358e+04 -5.04571e+04 3.01681e+02 -5.40345e+01 Constr. rmsd 3.06080e-06 DD step 939999 vol min/aver 0.396 load imb.: force 5.9% pme mesh/force 1.224 Step Time 940000 1880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38310e+03 2.40455e+04 1.68933e+04 2.16793e+02 2.91191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33620e+04 -2.23792e+03 -1.48841e+05 5.49096e+02 -1.35441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53866e+04 -8.00545e+04 -5.02265e+04 3.04929e+02 4.99496e+01 Constr. rmsd 3.12200e-06 DD step 944999 vol min/aver 0.519 load imb.: force 8.7% pme mesh/force 1.224 Step Time 945000 1890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35390e+03 2.39261e+04 1.67526e+04 1.43260e+02 2.89405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28573e+04 -2.00456e+03 -1.48555e+05 5.63377e+02 -1.34784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48402e+04 -7.99435e+04 -5.02317e+04 3.01921e+02 2.16852e+02 Constr. rmsd 3.19699e-06 DD step 949999 vol min/aver 0.336 load imb.: force 5.0% pme mesh/force 1.195 Step Time 950000 1900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39966e+03 2.35707e+04 1.68098e+04 1.84527e+02 2.75702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31961e+04 -2.30921e+03 -1.48875e+05 5.78688e+02 -1.36080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45752e+04 -8.15050e+04 -5.03072e+04 3.00462e+02 -3.67669e+02 Constr. rmsd 3.11927e-06 DD step 954999 vol min/aver 0.361 load imb.: force 6.6% pme mesh/force 1.216 Step Time 955000 1910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27446e+03 2.39847e+04 1.70165e+04 1.67672e+02 2.73928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34001e+04 -2.21813e+03 -1.49202e+05 5.88105e+02 -1.36049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49681e+04 -8.10810e+04 -4.98764e+04 3.02625e+02 -9.85047e+01 Constr. rmsd 3.17309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 959999 vol min/aver 0.327! load imb.: force 8.5% pme mesh/force 1.196 Step Time 960000 1920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57783e+03 2.38461e+04 1.68509e+04 1.57684e+02 2.81581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32444e+04 -2.41938e+03 -1.49412e+05 5.56848e+02 -1.36271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42968e+04 -8.19737e+04 -4.96387e+04 2.98929e+02 -3.53118e+01 Constr. rmsd 3.10437e-06 DD step 964999 vol min/aver 0.358 load imb.: force 5.7% pme mesh/force 1.229 Step Time 965000 1930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33338e+03 2.39379e+04 1.68770e+04 1.34098e+02 2.76023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32341e+04 -2.51667e+03 -1.48869e+05 5.56899e+02 -1.36021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48333e+04 -8.11873e+04 -4.94453e+04 3.01883e+02 -9.28495e+01 Constr. rmsd 3.17674e-06 DD step 969999 vol min/aver 0.355 load imb.: force 9.2% pme mesh/force 1.202 Step Time 970000 1940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48662e+03 2.38591e+04 1.68589e+04 1.71174e+02 2.89015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33046e+04 -1.87006e+03 -1.49303e+05 5.77104e+02 -1.35634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49090e+04 -8.07253e+04 -4.95045e+04 3.02300e+02 1.60723e+02 Constr. rmsd 3.26022e-06 DD step 974999 vol min/aver 0.310 load imb.: force 4.9% pme mesh/force 1.226 Step Time 975000 1950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31382e+03 2.42348e+04 1.67076e+04 1.67278e+02 2.80263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34238e+04 -2.22287e+03 -1.49545e+05 5.38233e+02 -1.36428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42287e+04 -8.21991e+04 -4.90573e+04 2.98554e+02 3.20111e+02 Constr. rmsd 3.02915e-06 DD step 979999 vol min/aver 0.326 load imb.: force 5.8% pme mesh/force 1.241 Step Time 980000 1960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29599e+03 2.39519e+04 1.68431e+04 1.39015e+02 2.83684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33300e+04 -1.92121e+03 -1.48943e+05 5.36979e+02 -1.35591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59800e+04 -7.96108e+04 -4.90532e+04 3.08196e+02 4.06890e+02 Constr. rmsd 3.23054e-06 DD step 984999 vol min/aver 0.311 load imb.: force 5.5% pme mesh/force 1.241 Step Time 985000 1970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41467e+03 2.40625e+04 1.68143e+04 1.54078e+02 2.77594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34194e+04 -2.85123e+03 -1.47738e+05 5.68012e+02 -1.35219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51909e+04 -8.00284e+04 -4.88430e+04 3.03852e+02 -2.52771e+02 Constr. rmsd 3.22989e-06 DD step 989999 vol min/aver 0.351 load imb.: force 5.9% pme mesh/force 1.220 Step Time 990000 1980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39804e+03 2.41015e+04 1.67174e+04 1.91490e+02 2.86083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33291e+04 -2.25206e+03 -1.48532e+05 5.37204e+02 -1.35307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59236e+04 -7.93830e+04 -4.88639e+04 3.07885e+02 4.09440e+01 Constr. rmsd 3.21920e-06 DD step 994999 vol min/aver 0.290 load imb.: force 5.4% pme mesh/force 1.420 Step Time 995000 1990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35000e+03 2.38133e+04 1.69139e+04 1.71519e+02 2.80103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34591e+04 -2.93762e+03 -1.47938e+05 6.03989e+02 -1.35681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48998e+04 -8.07808e+04 -4.86647e+04 3.02249e+02 -1.49489e+02 Constr. rmsd 3.13237e-06 DD step 999999 vol min/aver 0.311 load imb.: force 5.5% pme mesh/force 1.184 Step Time 1000000 2000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48053e+03 2.40126e+04 1.68348e+04 1.59716e+02 2.87576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32138e+04 -2.89661e+03 -1.47723e+05 5.73527e+02 -1.34897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53245e+04 -7.95724e+04 -4.83629e+04 3.04587e+02 -3.21909e+02 Constr. rmsd 3.27286e-06 DD step 1004999 vol min/aver 0.305 load imb.: force 13.0% pme mesh/force 1.236 Step Time 1005000 2010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34821e+03 2.42798e+04 1.68174e+04 1.60225e+02 2.77378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35869e+04 -2.34134e+03 -1.48469e+05 5.51425e+02 -1.35466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57043e+04 -7.97619e+04 -4.82119e+04 3.06678e+02 -3.49620e+02 Constr. rmsd 3.07354e-06 DD step 1009999 vol min/aver 0.292 load imb.: force 5.5% pme mesh/force 1.169 Step Time 1010000 2020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29019e+03 2.41055e+04 1.69333e+04 1.72220e+02 2.89140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32644e+04 -2.49107e+03 -1.48338e+05 5.63009e+02 -1.35138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54883e+04 -7.96496e+04 -4.81043e+04 3.05489e+02 4.83412e+02 Constr. rmsd 3.21392e-06 DD step 1014999 vol min/aver 0.338 load imb.: force 8.9% pme mesh/force 1.212 Step Time 1015000 2030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43656e+03 2.39093e+04 1.67436e+04 1.59570e+02 2.74588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32849e+04 -2.16668e+03 -1.47961e+05 5.63534e+02 -1.34854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51764e+04 -7.96780e+04 -4.83403e+04 3.03772e+02 -5.16816e+02 Constr. rmsd 3.22278e-06 DD step 1019999 vol min/aver 0.352 load imb.: force 4.9% pme mesh/force 1.207 Step Time 1020000 2040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56363e+03 2.39471e+04 1.68558e+04 1.90226e+02 2.84299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36984e+04 -2.33589e+03 -1.48433e+05 5.65185e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52625e+04 -8.02396e+04 -4.77531e+04 3.04246e+02 6.85229e+01 Constr. rmsd 3.01869e-06 DD step 1024999 vol min/aver 0.305 load imb.: force 5.0% pme mesh/force 1.200 Step Time 1025000 2050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32338e+03 2.38397e+04 1.69935e+04 1.75405e+02 2.69650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34761e+04 -2.83290e+03 -1.48088e+05 5.58596e+02 -1.35810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43335e+04 -8.14761e+04 -4.77342e+04 2.99131e+02 -3.88903e+02 Constr. rmsd 3.20455e-06 DD step 1029999 vol min/aver 0.369 load imb.: force 7.3% pme mesh/force 1.179 Step Time 1030000 2060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54262e+03 2.42581e+04 1.67610e+04 1.74009e+02 2.70716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34259e+04 -2.06671e+03 -1.49121e+05 5.87769e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53977e+04 -8.01854e+04 -4.73964e+04 3.04990e+02 -1.20062e+02 Constr. rmsd 3.16279e-06 DD step 1034999 vol min/aver 0.319 load imb.: force 6.3% pme mesh/force 1.205 Step Time 1035000 2070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32980e+03 2.38346e+04 1.65902e+04 1.62787e+02 2.78550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31916e+04 -2.98800e+03 -1.47963e+05 6.01482e+02 -1.35838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53704e+04 -8.04675e+04 -4.73924e+04 3.04840e+02 -7.48283e+02 Constr. rmsd 3.20568e-06 DD step 1039999 vol min/aver 0.377 load imb.: force 5.3% pme mesh/force 1.265 Step Time 1040000 2080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47875e+03 2.38639e+04 1.69742e+04 1.44046e+02 2.81125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35565e+04 -2.60428e+03 -1.48055e+05 5.17586e+02 -1.35426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51248e+04 -8.03008e+04 -4.71421e+04 3.03487e+02 2.36053e+01 Constr. rmsd 3.26338e-06 DD step 1044999 vol min/aver 0.336 load imb.: force 7.4% pme mesh/force 1.177 Step Time 1045000 2090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39745e+03 2.45812e+04 1.68896e+04 1.55439e+02 2.72308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35431e+04 -2.61408e+03 -1.47332e+05 5.83546e+02 -1.34158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59269e+04 -7.82314e+04 -4.69157e+04 3.07904e+02 1.06446e+02 Constr. rmsd 3.28420e-06 DD step 1049999 vol min/aver 0.373 load imb.: force 5.9% pme mesh/force 1.202 Step Time 1050000 2100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46210e+03 2.42740e+04 1.69643e+04 1.70688e+02 2.80026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31292e+04 -2.32002e+03 -1.48730e+05 5.31938e+02 -1.34976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55183e+04 -7.94572e+04 -4.68872e+04 3.05654e+02 -5.46277e+02 Constr. rmsd 3.24591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1054999 vol min/aver 0.324! load imb.: force 6.1% pme mesh/force 1.218 Step Time 1055000 2110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34345e+03 2.39989e+04 1.67279e+04 1.57444e+02 2.83762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32568e+04 -1.66997e+03 -1.49276e+05 5.87096e+02 -1.35550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49126e+04 -8.06378e+04 -4.66859e+04 3.02320e+02 4.99820e+02 Constr. rmsd 3.18357e-06 DD step 1059999 vol min/aver 0.334 load imb.: force 10.4% pme mesh/force 1.128 Step Time 1060000 2120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36623e+03 2.42424e+04 1.68219e+04 1.59704e+02 2.87762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31807e+04 -2.04877e+03 -1.48331e+05 5.42187e+02 -1.34550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56958e+04 -7.88541e+04 -4.63789e+04 3.06631e+02 -6.36069e+01 Constr. rmsd 3.12279e-06 DD step 1064999 vol min/aver 0.357 load imb.: force 5.8% pme mesh/force 1.258 Step Time 1065000 2130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32539e+03 2.37283e+04 1.66834e+04 1.65896e+02 2.79248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33967e+04 -2.89404e+03 -1.48836e+05 5.73817e+02 -1.36857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51295e+04 -8.17277e+04 -4.63431e+04 3.03513e+02 -9.30368e+01 Constr. rmsd 3.13669e-06 DD step 1069999 vol min/aver 0.327 load imb.: force 6.0% pme mesh/force 1.250 Step Time 1070000 2140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22551e+03 2.39605e+04 1.70909e+04 1.75615e+02 2.90042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30312e+04 -2.64416e+03 -1.48133e+05 5.72336e+02 -1.34883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51119e+04 -7.97714e+04 -4.60971e+04 3.03417e+02 7.49315e+01 Constr. rmsd 3.23948e-06 DD step 1074999 vol min/aver 0.327 load imb.: force 7.0% pme mesh/force 1.156 Step Time 1075000 2150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25391e+03 2.42679e+04 1.69154e+04 1.61798e+02 2.74878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33621e+04 -1.86310e+03 -1.48905e+05 5.35686e+02 -1.35246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50434e+04 -8.02031e+04 -4.60489e+04 3.03039e+02 -1.00653e+02 Constr. rmsd 3.13123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1079999 vol min/aver 0.288! load imb.: force 5.9% pme mesh/force 1.195 Step Time 1080000 2160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19920e+03 2.38009e+04 1.69522e+04 1.47762e+02 2.86039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31941e+04 -1.31321e+03 -1.50485e+05 5.54700e+02 -1.36477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51245e+04 -8.13522e+04 -4.56874e+04 3.03486e+02 1.56578e+02 Constr. rmsd 3.06982e-06 DD step 1084999 vol min/aver 0.333 load imb.: force 6.1% pme mesh/force 1.182 Step Time 1085000 2170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44777e+03 2.41990e+04 1.66802e+04 1.52716e+02 2.73649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36693e+04 -2.22117e+03 -1.48481e+05 5.69166e+02 -1.35586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51237e+04 -8.04621e+04 -4.56812e+04 3.03482e+02 6.21505e+00 Constr. rmsd 3.08469e-06 DD step 1089999 vol min/aver 0.316 load imb.: force 6.9% pme mesh/force 1.202 Step Time 1090000 2180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45116e+03 2.34834e+04 1.69069e+04 1.74257e+02 2.90961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33492e+04 -2.15234e+03 -1.49170e+05 5.20163e+02 -1.36226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55586e+04 -8.06679e+04 -4.55068e+04 3.05876e+02 4.08953e+01 Constr. rmsd 3.12696e-06 DD step 1094999 vol min/aver 0.338 load imb.: force 7.2% pme mesh/force 1.184 Step Time 1095000 2190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32595e+03 2.40641e+04 1.67985e+04 2.24425e+02 2.89666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32105e+04 -2.69653e+03 -1.48751e+05 5.87020e+02 -1.35762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50760e+04 -8.06858e+04 -4.52477e+04 3.03219e+02 2.76911e+02 Constr. rmsd 3.02747e-06 DD step 1099999 vol min/aver 0.312 load imb.: force 8.0% pme mesh/force 1.212 Step Time 1100000 2200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41452e+03 2.43364e+04 1.68903e+04 1.96552e+02 2.77552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33560e+04 -2.44904e+03 -1.48822e+05 6.19065e+02 -1.35395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46588e+04 -8.07363e+04 -4.48956e+04 3.00922e+02 1.85787e+02 Constr. rmsd 3.00574e-06 DD step 1104999 vol min/aver 0.308 load imb.: force 5.0% pme mesh/force 1.214 Step Time 1105000 2210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48330e+03 2.39551e+04 1.69995e+04 1.93812e+02 2.71425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35040e+04 -2.04730e+03 -1.48961e+05 5.90258e+02 -1.35576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49437e+04 -8.06323e+04 -4.50194e+04 3.02490e+02 1.28034e+01 Constr. rmsd 3.17298e-06 DD step 1109999 vol min/aver 0.312 load imb.: force 8.9% pme mesh/force 1.198 Step Time 1110000 2220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42727e+03 2.46596e+04 1.67964e+04 1.51518e+02 2.86368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35678e+04 -3.19093e+03 -1.47078e+05 5.85501e+02 -1.34352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52810e+04 -7.90715e+04 -4.47893e+04 3.04347e+02 -8.94499e+01 Constr. rmsd 3.26619e-06 DD step 1114999 vol min/aver 0.373 load imb.: force 7.2% pme mesh/force 1.180 Step Time 1115000 2230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37735e+03 2.37589e+04 1.69384e+04 1.41658e+02 2.84277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35599e+04 -2.56839e+03 -1.48233e+05 5.53138e+02 -1.35749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53807e+04 -8.03681e+04 -4.48207e+04 3.04896e+02 1.05025e+01 Constr. rmsd 3.12822e-06 DD step 1119999 vol min/aver 0.388 load imb.: force 4.6% pme mesh/force 1.221 Step Time 1120000 2240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37507e+03 2.41344e+04 1.69528e+04 1.58387e+02 2.94505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36121e+04 -2.18701e+03 -1.48156e+05 5.59677e+02 -1.34829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54359e+04 -7.93935e+04 -4.47838e+04 3.05200e+02 4.08103e+02 Constr. rmsd 3.07862e-06 DD step 1124999 vol min/aver 0.393 load imb.: force 8.1% pme mesh/force 1.208 Step Time 1125000 2250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35076e+03 2.42566e+04 1.69882e+04 1.65992e+02 2.88032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36515e+04 -3.45741e+03 -1.47965e+05 5.66487e+02 -1.35865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56676e+04 -8.01978e+04 -4.42835e+04 3.06476e+02 -8.28897e+01 Constr. rmsd 3.23130e-06 DD step 1129999 vol min/aver 0.301 load imb.: force 5.4% pme mesh/force 1.252 Step Time 1130000 2260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33795e+03 2.36710e+04 1.69170e+04 1.58318e+02 2.80241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36735e+04 -2.93595e+03 -1.48333e+05 5.37781e+02 -1.36518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43838e+04 -8.21338e+04 -4.39833e+04 2.99408e+02 -4.32359e+02 Constr. rmsd 3.16873e-06 DD step 1134999 vol min/aver 0.311 load imb.: force 9.0% pme mesh/force 1.216 Step Time 1135000 2270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39456e+03 2.35741e+04 1.69011e+04 1.38870e+02 2.91167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34948e+04 -2.36786e+03 -1.48355e+05 5.45865e+02 -1.35751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53361e+04 -8.04153e+04 -4.39625e+04 3.04651e+02 4.12151e+01 Constr. rmsd 3.11152e-06 DD step 1139999 vol min/aver 0.314 load imb.: force 8.2% pme mesh/force 1.172 Step Time 1140000 2280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42487e+03 2.38124e+04 1.70555e+04 1.59776e+02 2.79726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38009e+04 -2.74168e+03 -1.48272e+05 5.76023e+02 -1.35988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43165e+04 -8.16718e+04 -4.38172e+04 2.99038e+02 -3.38560e+02 Constr. rmsd 3.01916e-06 DD step 1144999 vol min/aver 0.341 load imb.: force 7.9% pme mesh/force 1.205 Step Time 1145000 2290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57106e+03 2.38464e+04 1.68602e+04 1.56438e+02 2.89375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35119e+04 -2.22904e+03 -1.48719e+05 5.87465e+02 -1.35545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46570e+04 -8.08881e+04 -4.37161e+04 3.00912e+02 -2.15819e+02 Constr. rmsd 3.30537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1149999 vol min/aver 0.301! load imb.: force 5.8% pme mesh/force 1.226 Step Time 1150000 2300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35307e+03 2.40331e+04 1.71467e+04 1.46547e+02 2.82570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37915e+04 -3.11135e+03 -1.47600e+05 5.64319e+02 -1.35434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49083e+04 -8.05252e+04 -4.35537e+04 3.02296e+02 -1.14905e+02 Constr. rmsd 3.26049e-06 DD step 1154999 vol min/aver 0.314 load imb.: force 8.3% pme mesh/force 1.202 Step Time 1155000 2310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21472e+03 2.35998e+04 1.70218e+04 1.68179e+02 2.92118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36859e+04 -2.20913e+03 -1.49082e+05 5.78855e+02 -1.36473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51004e+04 -8.13722e+04 -4.35042e+04 3.03353e+02 1.35226e+02 Constr. rmsd 3.33759e-06 DD step 1159999 vol min/aver 0.305 load imb.: force 6.9% pme mesh/force 1.238 Step Time 1160000 2320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40095e+03 2.42721e+04 1.68515e+04 2.19432e+02 2.87668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37055e+04 -2.50539e+03 -1.48665e+05 5.63945e+02 -1.35692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50726e+04 -8.06190e+04 -4.32241e+04 3.03200e+02 4.88138e+02 Constr. rmsd 3.27140e-06 DD step 1164999 vol min/aver 0.331 load imb.: force 6.6% pme mesh/force 1.257 Step Time 1165000 2330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36350e+03 2.37229e+04 1.69874e+04 1.64780e+02 2.86674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32446e+04 -2.12370e+03 -1.48460e+05 5.71748e+02 -1.35151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47238e+04 -8.04275e+04 -4.32545e+04 3.01280e+02 -1.07393e+02 Constr. rmsd 3.23728e-06 DD step 1169999 vol min/aver 0.373 load imb.: force 6.4% pme mesh/force 1.248 Step Time 1170000 2340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37502e+03 2.38196e+04 1.69462e+04 1.80386e+02 2.81659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33126e+04 -2.47868e+03 -1.48171e+05 5.98382e+02 -1.35226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53607e+04 -7.98653e+04 -4.29488e+04 3.04786e+02 -9.43296e+01 Constr. rmsd 3.20843e-06 DD step 1174999 vol min/aver 0.381 load imb.: force 5.9% pme mesh/force 1.186 Step Time 1175000 2350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44111e+03 2.38088e+04 1.70848e+04 1.71996e+02 2.86415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35332e+04 -2.39731e+03 -1.48021e+05 5.56829e+02 -1.35023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51896e+04 -7.98339e+04 -4.28265e+04 3.03844e+02 -3.33360e+02 Constr. rmsd 3.16070e-06 DD step 1179999 vol min/aver 0.398 load imb.: force 6.6% pme mesh/force 1.204 Step Time 1180000 2360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26821e+03 2.39232e+04 1.69446e+04 1.70142e+02 2.80298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33585e+04 -2.49456e+03 -1.49203e+05 5.57594e+02 -1.36389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55996e+04 -8.07894e+04 -4.26533e+04 3.06102e+02 3.96638e+02 Constr. rmsd 3.13462e-06 DD step 1184999 vol min/aver 0.332 load imb.: force 8.6% pme mesh/force 1.434 Step Time 1185000 2370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33608e+03 2.41080e+04 1.69412e+04 2.00306e+02 2.79557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36338e+04 -1.89590e+03 -1.49084e+05 5.70758e+02 -1.35662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47447e+04 -8.09173e+04 -4.24615e+04 3.01395e+02 1.02598e+02 Constr. rmsd 3.06002e-06 DD step 1189999 vol min/aver 0.367 load imb.: force 9.5% pme mesh/force 1.182 Step Time 1190000 2380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51409e+03 2.37458e+04 1.68217e+04 1.53100e+02 2.76738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34438e+04 -2.80398e+03 -1.48770e+05 5.87925e+02 -1.36427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50151e+04 -8.14122e+04 -4.21724e+04 3.02884e+02 -3.78722e+02 Constr. rmsd 3.22001e-06 DD step 1194999 vol min/aver 0.388 load imb.: force 7.7% pme mesh/force 1.187 Step Time 1195000 2390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52459e+03 2.42755e+04 1.68407e+04 1.71339e+02 2.75018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35082e+04 -2.19059e+03 -1.48604e+05 5.43886e+02 -1.35197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58523e+04 -7.93444e+04 -4.19742e+04 3.07493e+02 8.83096e+01 Constr. rmsd 3.30292e-06 DD step 1199999 vol min/aver 0.363 load imb.: force 5.5% pme mesh/force 1.196 Step Time 1200000 2400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26050e+03 2.39353e+04 1.70273e+04 1.76359e+02 2.87334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32667e+04 -2.19685e+03 -1.49074e+05 5.47367e+02 -1.35717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48330e+04 -8.08843e+04 -4.18304e+04 3.01881e+02 4.19864e+02 Constr. rmsd 3.24986e-06 DD step 1204999 vol min/aver 0.359 load imb.: force 8.1% pme mesh/force 1.207 Step Time 1205000 2410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21313e+03 2.40031e+04 1.69939e+04 1.80790e+02 2.82423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34285e+04 -2.36549e+03 -1.48898e+05 5.73480e+02 -1.35903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55597e+04 -8.03431e+04 -4.17211e+04 3.05882e+02 4.48896e+02 Constr. rmsd 3.24918e-06 DD step 1209999 vol min/aver 0.337 load imb.: force 7.6% pme mesh/force 1.212 Step Time 1210000 2420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56322e+03 2.39740e+04 1.69738e+04 1.68261e+02 2.81418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32210e+04 -1.84941e+03 -1.49865e+05 5.94197e+02 -1.35848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59441e+04 -7.99038e+04 -4.16405e+04 3.07998e+02 -8.24118e+01 Constr. rmsd 3.23173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1214999 vol min/aver 0.345! load imb.: force 7.6% pme mesh/force 1.225 Step Time 1215000 2430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36533e+03 2.41905e+04 1.70645e+04 1.56258e+02 2.78947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34783e+04 -2.51979e+03 -1.47454e+05 5.83583e+02 -1.34303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54824e+04 -7.88205e+04 -4.14095e+04 3.05456e+02 3.01839e+02 Constr. rmsd 3.14796e-06 DD step 1219999 vol min/aver 0.392 load imb.: force 5.0% pme mesh/force 1.173 Step Time 1220000 2440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44076e+03 2.37903e+04 1.69400e+04 1.87246e+02 2.89497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35397e+04 -2.58922e+03 -1.48145e+05 5.23707e+02 -1.35497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47243e+04 -8.07725e+04 -4.12752e+04 3.01283e+02 -9.70741e+01 Constr. rmsd 3.23748e-06 DD step 1224999 vol min/aver 0.473 load imb.: force 6.8% pme mesh/force 1.195 Step Time 1225000 2450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41908e+03 2.41678e+04 1.67843e+04 1.67763e+02 2.82618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30091e+04 -2.01138e+03 -1.49446e+05 5.62060e+02 -1.35540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42341e+04 -8.13054e+04 -4.13208e+04 2.98584e+02 1.85124e+02 Constr. rmsd 3.20183e-06 DD step 1229999 vol min/aver 0.409 load imb.: force 7.7% pme mesh/force 1.176 Step Time 1230000 2460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37058e+03 2.42810e+04 1.68097e+04 2.06226e+02 2.75039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33770e+04 -3.10641e+03 -1.48022e+05 5.57018e+02 -1.35530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50854e+04 -8.04449e+04 -4.09721e+04 3.03271e+02 -6.28440e+02 Constr. rmsd 3.12174e-06 DD step 1234999 vol min/aver 0.356 load imb.: force 4.9% pme mesh/force 1.204 Step Time 1235000 2470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34101e+03 2.42168e+04 1.67574e+04 1.95419e+02 2.85719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33299e+04 -3.06705e+03 -1.47533e+05 5.77000e+02 -1.34985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49588e+04 -8.00262e+04 -4.08777e+04 3.02574e+02 -3.17480e+02 Constr. rmsd 3.14861e-06 DD step 1239999 vol min/aver 0.387 load imb.: force 5.9% pme mesh/force 1.209 Step Time 1240000 2480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31596e+03 2.41101e+04 1.68015e+04 1.47297e+02 2.75210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35863e+04 -2.89254e+03 -1.47807e+05 5.55814e+02 -1.35603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47844e+04 -8.08191e+04 -4.07031e+04 3.01614e+02 -1.67267e+02 Constr. rmsd 3.22963e-06 DD step 1244999 vol min/aver 0.349 load imb.: force 4.3% pme mesh/force 1.229 Step Time 1245000 2490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42719e+03 2.38883e+04 1.66885e+04 1.75099e+02 2.85861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32313e+04 -2.54308e+03 -1.47982e+05 5.98682e+02 -1.35120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60173e+04 -7.91029e+04 -4.07111e+04 3.08401e+02 -8.98150e+01 Constr. rmsd 3.20112e-06 DD step 1249999 vol min/aver 0.326 load imb.: force 5.0% pme mesh/force 1.228 Step Time 1250000 2500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26886e+03 2.45667e+04 1.69137e+04 1.53680e+02 2.79068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34666e+04 -2.85408e+03 -1.47160e+05 5.48410e+02 -1.34239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54818e+04 -7.87571e+04 -4.04059e+04 3.05453e+02 -1.84043e+02 Constr. rmsd 3.13696e-06 DD step 1254999 vol min/aver 0.415 load imb.: force 5.5% pme mesh/force 1.227 Step Time 1255000 2510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29316e+03 2.39993e+04 1.70077e+04 1.59101e+02 2.94194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31043e+04 -1.87773e+03 -1.49917e+05 5.67434e+02 -1.35931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52656e+04 -8.06651e+04 -4.03570e+04 3.04263e+02 7.96304e+02 Constr. rmsd 3.18068e-06 DD step 1259999 vol min/aver 0.352 load imb.: force 6.5% pme mesh/force 1.239 Step Time 1260000 2520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30538e+03 2.35831e+04 1.69814e+04 1.51471e+02 2.77826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35454e+04 -1.89908e+03 -1.49866e+05 5.72067e+02 -1.36938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47382e+04 -8.22001e+04 -4.01117e+04 3.01359e+02 -1.90753e+02 Constr. rmsd 3.17929e-06 DD step 1264999 vol min/aver 0.373 load imb.: force 5.7% pme mesh/force 1.324 Step Time 1265000 2530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54866e+03 2.41113e+04 1.69690e+04 1.95986e+02 2.82422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37456e+04 -2.52730e+03 -1.48294e+05 5.71807e+02 -1.35346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54312e+04 -7.99144e+04 -3.97968e+04 3.05174e+02 -8.24421e+01 Constr. rmsd 3.18177e-06 DD step 1269999 vol min/aver 0.397 load imb.: force 6.5% pme mesh/force 1.181 Step Time 1270000 2540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29769e+03 2.38403e+04 1.67318e+04 1.59877e+02 2.77273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32521e+04 -2.96574e+03 -1.47250e+05 5.51260e+02 -1.35114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44446e+04 -8.06694e+04 -3.98510e+04 2.99743e+02 9.59853e+00 Constr. rmsd 3.22697e-06 DD step 1274999 vol min/aver 0.436 load imb.: force 7.3% pme mesh/force 1.194 Step Time 1275000 2550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23079e+03 2.37697e+04 1.69018e+04 2.08796e+02 2.81047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34227e+04 -2.38351e+03 -1.48505e+05 5.89374e+02 -1.35801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48416e+04 -8.09590e+04 -3.96105e+04 3.01929e+02 -7.17755e+00 Constr. rmsd 3.11613e-06 DD step 1279999 vol min/aver 0.470 load imb.: force 8.7% pme mesh/force 1.209 Step Time 1280000 2560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21112e+03 2.38858e+04 1.67364e+04 1.87575e+02 2.87195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35553e+04 -2.44945e+03 -1.48771e+05 5.49492e+02 -1.36333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50555e+04 -8.12780e+04 -3.94048e+04 3.03106e+02 3.09102e+02 Constr. rmsd 3.10679e-06 DD step 1284999 vol min/aver 0.407 load imb.: force 6.0% pme mesh/force 1.206 Step Time 1285000 2570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14631e+03 2.38602e+04 1.69611e+04 1.74182e+02 2.85350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34234e+04 -2.94407e+03 -1.48626e+05 5.74046e+02 -1.36424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42989e+04 -8.21253e+04 -3.91512e+04 2.98941e+02 -2.88153e+02 Constr. rmsd 3.08180e-06 DD step 1289999 vol min/aver 0.442 load imb.: force 5.8% pme mesh/force 1.241 Step Time 1290000 2580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36564e+03 2.38411e+04 1.68991e+04 1.73303e+02 2.69092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36224e+04 -2.49743e+03 -1.47931e+05 5.93115e+02 -1.35488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52196e+04 -8.02684e+04 -3.90473e+04 3.04010e+02 -2.06958e+02 Constr. rmsd 3.29482e-06 DD step 1294999 vol min/aver 0.352 load imb.: force 6.8% pme mesh/force 1.216 Step Time 1295000 2590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22834e+03 2.38940e+04 1.68645e+04 1.79604e+02 2.75065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37666e+04 -3.37944e+03 -1.48009e+05 5.42658e+02 -1.36695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42218e+04 -8.24733e+04 -3.86925e+04 2.98516e+02 -2.61640e+02 Constr. rmsd 3.08075e-06 DD step 1299999 vol min/aver 0.312 load imb.: force 6.3% pme mesh/force 1.219 Step Time 1300000 2600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51353e+03 2.43111e+04 1.68719e+04 1.53811e+02 2.78038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34593e+04 -2.65860e+03 -1.48132e+05 5.80247e+02 -1.35039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53373e+04 -7.97019e+04 -3.87224e+04 3.04658e+02 -6.05138e+02 Constr. rmsd 3.25990e-06 DD step 1304999 vol min/aver 0.308 load imb.: force 6.8% pme mesh/force 1.196 Step Time 1305000 2610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51653e+03 2.38925e+04 1.68412e+04 1.99897e+02 2.78256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39641e+04 -1.97542e+03 -1.48562e+05 5.48223e+02 -1.35721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52347e+04 -8.04861e+04 -3.85758e+04 3.04093e+02 2.05521e+02 Constr. rmsd 3.28907e-06 DD step 1309999 vol min/aver 0.326 load imb.: force 7.0% pme mesh/force 1.199 Step Time 1310000 2620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49450e+03 2.39491e+04 1.68829e+04 1.51541e+02 2.83755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33788e+04 -2.23309e+03 -1.48192e+05 6.10987e+02 -1.34878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58739e+04 -7.90036e+04 -3.83782e+04 3.07612e+02 -6.07772e+01 Constr. rmsd 3.21706e-06 DD step 1314999 vol min/aver 0.316 load imb.: force 5.2% pme mesh/force 1.195 Step Time 1315000 2630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11582e+03 2.40217e+04 1.69157e+04 1.98800e+02 2.79768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36190e+04 -2.08434e+03 -1.48647e+05 5.58839e+02 -1.35742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53354e+04 -8.04066e+04 -3.80531e+04 3.04647e+02 6.20831e+02 Constr. rmsd 3.11771e-06 DD step 1319999 vol min/aver 0.329 load imb.: force 6.0% pme mesh/force 1.200 Step Time 1320000 2640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37686e+03 2.36945e+04 1.69714e+04 1.74270e+02 2.86927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36805e+04 -2.32898e+03 -1.48983e+05 5.55030e+02 -1.36351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50988e+04 -8.12522e+04 -3.79449e+04 3.03344e+02 -4.08716e+02 Constr. rmsd 3.27148e-06 DD step 1324999 vol min/aver 0.316 load imb.: force 6.9% pme mesh/force 1.198 Step Time 1325000 2650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45303e+03 2.37625e+04 1.70957e+04 1.77356e+02 2.82071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34190e+04 -2.62622e+03 -1.48402e+05 5.72816e+02 -1.35565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50811e+04 -8.04841e+04 -3.77139e+04 3.03247e+02 -2.40105e+01 Constr. rmsd 3.36321e-06 DD step 1329999 vol min/aver 0.429 load imb.: force 5.8% pme mesh/force 1.232 Step Time 1330000 2660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37731e+03 2.37690e+04 1.69513e+04 2.06843e+02 2.87049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35235e+04 -2.22786e+03 -1.48843e+05 5.69108e+02 -1.35851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55935e+04 -8.02571e+04 -3.75640e+04 3.06068e+02 8.84097e+01 Constr. rmsd 3.21548e-06 DD step 1334999 vol min/aver 0.328 load imb.: force 5.9% pme mesh/force 1.256 Step Time 1335000 2670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38477e+03 2.37459e+04 1.72655e+04 1.95228e+02 2.92365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34670e+04 -2.47787e+03 -1.48622e+05 5.42980e+02 -1.35508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43843e+04 -8.11241e+04 -3.73936e+04 2.99411e+02 -7.35557e+01 Constr. rmsd 3.20823e-06 DD step 1339999 vol min/aver 0.316 load imb.: force 6.6% pme mesh/force 1.237 Step Time 1340000 2680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52744e+03 2.40648e+04 1.70725e+04 1.99472e+02 2.79230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38293e+04 -2.83272e+03 -1.48152e+05 5.51661e+02 -1.35606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44487e+04 -8.11574e+04 -3.73222e+04 2.99765e+02 -2.89649e+02 Constr. rmsd 3.21866e-06 DD step 1344999 vol min/aver 0.302 load imb.: force 7.5% pme mesh/force 1.186 Step Time 1345000 2690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44604e+03 2.37572e+04 1.68972e+04 1.37448e+02 2.77743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37506e+04 -1.71151e+03 -1.48668e+05 5.51760e+02 -1.35563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44728e+04 -8.10904e+04 -3.73236e+04 2.99898e+02 -1.62816e+02 Constr. rmsd 3.11247e-06 DD step 1349999 vol min/aver 0.325 load imb.: force 6.2% pme mesh/force 1.189 Step Time 1350000 2700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42703e+03 2.37221e+04 1.69726e+04 1.69663e+02 2.80857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31170e+04 -2.60625e+03 -1.48474e+05 5.60738e+02 -1.35537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45229e+04 -8.10141e+04 -3.70832e+04 3.00174e+02 2.13816e+02 Constr. rmsd 3.19868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1354999 vol min/aver 0.301! load imb.: force 6.7% pme mesh/force 1.207 Step Time 1355000 2710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72834e+03 2.44246e+04 1.67805e+04 1.58321e+02 2.82253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34783e+04 -2.23199e+03 -1.48796e+05 5.77479e+02 -1.35015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50891e+04 -7.99256e+04 -3.67947e+04 3.03291e+02 -3.02466e+01 Constr. rmsd 3.14282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1359999 vol min/aver 0.312! load imb.: force 9.2% pme mesh/force 1.190 Step Time 1360000 2720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38687e+03 2.41613e+04 1.67678e+04 1.42336e+02 2.82028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33039e+04 -2.64713e+03 -1.47752e+05 5.76742e+02 -1.34848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61875e+04 -7.86606e+04 -3.67858e+04 3.09338e+02 9.66175e+01 Constr. rmsd 3.19438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1364999 vol min/aver 0.295! load imb.: force 6.2% pme mesh/force 1.197 Step Time 1365000 2730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38141e+03 2.35037e+04 1.70858e+04 2.00421e+02 2.91172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35228e+04 -2.51585e+03 -1.49149e+05 5.79713e+02 -1.36525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45923e+04 -8.19328e+04 -3.66564e+04 3.00556e+02 -9.55671e+01 Constr. rmsd 3.08538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1369999 vol min/aver 0.287! load imb.: force 13.6% pme mesh/force 1.177 Step Time 1370000 2740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42330e+03 2.39840e+04 1.68156e+04 2.28465e+02 2.79865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37820e+04 -2.61687e+03 -1.48225e+05 5.49931e+02 -1.35824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51604e+04 -8.06638e+04 -3.64391e+04 3.03683e+02 4.65892e+02 Constr. rmsd 3.25535e-06 DD step 1374999 vol min/aver 0.303 load imb.: force 9.3% pme mesh/force 1.246 Step Time 1375000 2750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43410e+03 2.37239e+04 1.69533e+04 1.59396e+02 2.84673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37504e+04 -1.74791e+03 -1.49114e+05 5.57194e+02 -1.35938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48113e+04 -8.11267e+04 -3.61473e+04 3.01761e+02 1.41775e+02 Constr. rmsd 3.02528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1379999 vol min/aver 0.290! load imb.: force 9.0% pme mesh/force 1.309 Step Time 1380000 2760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17555e+03 2.39508e+04 1.69845e+04 2.17812e+02 2.84592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35124e+04 -2.76864e+03 -1.48515e+05 5.49303e+02 -1.36072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48168e+04 -8.12551e+04 -3.58058e+04 3.01792e+02 4.87978e+02 Constr. rmsd 3.20053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1384999 vol min/aver 0.301! load imb.: force 5.6% pme mesh/force 1.217 Step Time 1385000 2770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25387e+03 2.41288e+04 1.67028e+04 1.75411e+02 2.81710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34306e+04 -2.00877e+03 -1.49050e+05 5.45610e+02 -1.35866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55524e+04 -8.03135e+04 -3.58530e+04 3.05842e+02 4.38034e+02 Constr. rmsd 3.31141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1389999 vol min/aver 0.299! load imb.: force 7.3% pme mesh/force 1.197 Step Time 1390000 2780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50300e+03 2.40610e+04 1.66549e+04 1.57586e+02 2.74779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33142e+04 -2.48474e+03 -1.48746e+05 5.59029e+02 -1.35862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52355e+04 -8.06266e+04 -3.55132e+04 3.04097e+02 -3.90073e+02 Constr. rmsd 3.08284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1394999 vol min/aver 0.334! load imb.: force 7.3% pme mesh/force 1.173 Step Time 1395000 2790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43995e+03 2.38122e+04 1.67883e+04 1.52523e+02 2.82690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36285e+04 -2.29328e+03 -1.49139e+05 5.67310e+02 -1.36474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52429e+04 -8.12307e+04 -3.53954e+04 3.04138e+02 -1.38857e+02 Constr. rmsd 3.12224e-06 DD step 1399999 vol min/aver 0.359 load imb.: force 7.2% pme mesh/force 1.212 Step Time 1400000 2800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54386e+03 2.38537e+04 1.66461e+04 1.80859e+02 2.79937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32654e+04 -3.48213e+03 -1.47747e+05 5.82350e+02 -1.35889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53934e+04 -8.04952e+04 -3.52906e+04 3.04966e+02 -1.85427e+02 Constr. rmsd 3.26154e-06 DD step 1404999 vol min/aver 0.366 load imb.: force 6.7% pme mesh/force 1.195 Step Time 1405000 2810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58862e+03 2.40661e+04 1.67592e+04 1.61893e+02 2.75733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35236e+04 -2.43664e+03 -1.48164e+05 5.74799e+02 -1.35217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56557e+04 -7.95609e+04 -3.52721e+04 3.06410e+02 -2.48042e+02 Constr. rmsd 3.15124e-06 DD step 1409999 vol min/aver 0.402 load imb.: force 4.9% pme mesh/force 1.196 Step Time 1410000 2820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27882e+03 2.38841e+04 1.70621e+04 1.79660e+02 2.84854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33616e+04 -2.71194e+03 -1.48490e+05 5.70432e+02 -1.35740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57352e+04 -8.00045e+04 -3.50521e+04 3.06848e+02 2.03977e+02 Constr. rmsd 3.11219e-06 DD step 1414999 vol min/aver 0.332 load imb.: force 8.1% pme mesh/force 1.200 Step Time 1415000 2830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22237e+03 2.44725e+04 1.67835e+04 1.78686e+02 2.81847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35908e+04 -3.11653e+03 -1.47194e+05 5.78917e+02 -1.34847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55448e+04 -7.93020e+04 -3.50098e+04 3.05800e+02 8.71451e+01 Constr. rmsd 3.15763e-06 DD step 1419999 vol min/aver 0.334 load imb.: force 8.0% pme mesh/force 1.226 Step Time 1420000 2840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34367e+03 2.40935e+04 1.67747e+04 1.87057e+02 2.92396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35720e+04 -2.88789e+03 -1.48071e+05 5.83053e+02 -1.35625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43964e+04 -8.12290e+04 -3.46972e+04 2.99477e+02 1.46254e+02 Constr. rmsd 3.04482e-06 DD step 1424999 vol min/aver 0.360 load imb.: force 5.7% pme mesh/force 1.214 Step Time 1425000 2850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34067e+03 2.38091e+04 1.67715e+04 1.79771e+02 2.81651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36697e+04 -2.41301e+03 -1.48252e+05 5.53725e+02 -1.35864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47477e+04 -8.11160e+04 -3.47342e+04 3.01411e+02 -2.18935e+02 Constr. rmsd 3.26279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1429999 vol min/aver 0.312! load imb.: force 8.6% pme mesh/force 1.198 Step Time 1430000 2860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23562e+03 2.36826e+04 1.68443e+04 1.74501e+02 2.87379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35951e+04 -3.64372e+03 -1.47011e+05 5.63362e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55640e+04 -8.03118e+04 -3.44963e+04 3.05906e+02 -2.29655e+02 Constr. rmsd 3.36787e-06 DD step 1434999 vol min/aver 0.317 load imb.: force 5.3% pme mesh/force 1.215 Step Time 1435000 2870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68964e+03 2.36307e+04 1.69835e+04 1.55957e+02 2.80299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40061e+04 -3.04432e+03 -1.47307e+05 5.80349e+02 -1.35514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55992e+04 -7.99146e+04 -3.43301e+04 3.06100e+02 -5.72138e+02 Constr. rmsd 3.24329e-06 DD step 1439999 vol min/aver 0.309 load imb.: force 5.6% pme mesh/force 1.216 Step Time 1440000 2880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46830e+03 2.40676e+04 1.68823e+04 1.34421e+02 2.97218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37337e+04 -2.77021e+03 -1.47469e+05 5.68948e+02 -1.34879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51548e+04 -7.97240e+04 -3.41589e+04 3.03653e+02 -2.14488e+02 Constr. rmsd 3.16854e-06 DD step 1444999 vol min/aver 0.316 load imb.: force 4.6% pme mesh/force 1.195 Step Time 1445000 2890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40634e+03 2.40405e+04 1.68812e+04 1.62521e+02 2.82791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36994e+04 -2.70905e+03 -1.48030e+05 5.75938e+02 -1.35544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51398e+04 -8.04040e+04 -3.39859e+04 3.03570e+02 -1.74812e+02 Constr. rmsd 3.12549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1449999 vol min/aver 0.292! load imb.: force 7.4% pme mesh/force 1.234 Step Time 1450000 2900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45104e+03 2.38436e+04 1.67717e+04 1.45910e+02 2.71695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37979e+04 -2.69936e+03 -1.48494e+05 6.01738e+02 -1.36460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44275e+04 -8.20327e+04 -3.38614e+04 2.99649e+02 -2.23764e+02 Constr. rmsd 3.09249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1454999 vol min/aver 0.284! load imb.: force 7.4% pme mesh/force 1.178 Step Time 1455000 2910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42456e+03 2.37530e+04 1.68067e+04 1.88415e+02 2.84070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37787e+04 -2.51261e+03 -1.48328e+05 5.54248e+02 -1.36051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54457e+04 -8.06056e+04 -3.38835e+04 3.05254e+02 -1.12086e+01 Constr. rmsd 3.29874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1459999 vol min/aver 0.304! load imb.: force 7.5% pme mesh/force 1.323 Step Time 1460000 2920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31071e+03 2.40605e+04 1.70272e+04 1.60597e+02 2.88131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38326e+04 -2.11886e+03 -1.48228e+05 5.68987e+02 -1.35170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54987e+04 -7.96715e+04 -3.36541e+04 3.05546e+02 3.47076e+02 Constr. rmsd 3.15153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1464999 vol min/aver 0.308! load imb.: force 9.7% pme mesh/force 1.178 Step Time 1465000 2930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46402e+03 2.47055e+04 1.68127e+04 1.53010e+02 2.78186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35058e+04 -2.68855e+03 -1.47257e+05 5.79910e+02 -1.33954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51962e+04 -7.87579e+04 -3.35710e+04 3.03881e+02 -3.86199e+02 Constr. rmsd 3.16464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1469999 vol min/aver 0.289! load imb.: force 7.0% pme mesh/force 1.193 Step Time 1470000 2940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49029e+03 2.40592e+04 1.68669e+04 1.85604e+02 2.80849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35110e+04 -2.50135e+03 -1.47822e+05 5.72983e+02 -1.34851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51360e+04 -7.97150e+04 -3.32204e+04 3.03549e+02 2.54108e+02 Constr. rmsd 3.13161e-06 DD step 1474999 vol min/aver 0.325 load imb.: force 10.1% pme mesh/force 1.204 Step Time 1475000 2950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40896e+03 2.42000e+04 1.68750e+04 1.36026e+02 2.85553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35273e+04 -2.35973e+03 -1.48422e+05 5.78289e+02 -1.35255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49058e+04 -8.03492e+04 -3.31000e+04 3.02282e+02 -3.58720e+02 Constr. rmsd 3.14339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1479999 vol min/aver 0.387! load imb.: force 9.8% pme mesh/force 1.217 Step Time 1480000 2960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48026e+03 2.37743e+04 1.66368e+04 1.89409e+02 2.89542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34728e+04 -1.74087e+03 -1.49312e+05 6.12808e+02 -1.35937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56783e+04 -8.02588e+04 -3.28558e+04 3.06535e+02 1.27574e+02 Constr. rmsd 3.29192e-06 DD step 1484999 vol min/aver 0.375 load imb.: force 5.7% pme mesh/force 1.215 Step Time 1485000 2970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47717e+03 2.38296e+04 1.69743e+04 1.66099e+02 2.82242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34679e+04 -3.08271e+03 -1.47301e+05 6.11537e+02 -1.34970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43863e+04 -8.05842e+04 -3.28422e+04 2.99422e+02 -3.85750e+02 Constr. rmsd 3.30872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1489999 vol min/aver 0.335! load imb.: force 6.2% pme mesh/force 1.209 Step Time 1490000 2980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34342e+03 2.37369e+04 1.69858e+04 1.68095e+02 2.84391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37400e+04 -2.89894e+03 -1.47795e+05 6.25576e+02 -1.35730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50096e+04 -8.07206e+04 -3.26415e+04 3.02853e+02 4.77673e+01 Constr. rmsd 3.11716e-06 DD step 1494999 vol min/aver 0.346 load imb.: force 9.2% pme mesh/force 1.126 Step Time 1495000 2990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37460e+03 2.37686e+04 1.68264e+04 1.50861e+02 2.82272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34814e+04 -2.55640e+03 -1.48724e+05 5.62531e+02 -1.36256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48658e+04 -8.13898e+04 -3.22769e+04 3.02062e+02 5.66774e+01 Constr. rmsd 3.25187e-06 DD step 1499999 vol min/aver 0.329 load imb.: force 6.3% pme mesh/force 1.177 Step Time 1500000 3000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49037e+03 2.40566e+04 1.66989e+04 1.38507e+02 2.74962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36848e+04 -2.42079e+03 -1.48714e+05 5.57621e+02 -1.36128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52024e+04 -8.09258e+04 -3.21121e+04 3.03915e+02 1.53200e+02 Constr. rmsd 3.05375e-06 DD step 1504999 vol min/aver 0.320 load imb.: force 5.7% pme mesh/force 1.361 Step Time 1505000 3010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30113e+03 2.38752e+04 1.68322e+04 1.68711e+02 2.88244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34855e+04 -2.65242e+03 -1.48256e+05 5.49222e+02 -1.35785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53190e+04 -8.04661e+04 -3.20337e+04 3.04557e+02 9.05695e+01 Constr. rmsd 3.21875e-06 DD step 1509999 vol min/aver 0.349 load imb.: force 6.6% pme mesh/force 1.201 Step Time 1510000 3020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29827e+03 2.36869e+04 1.68629e+04 1.46711e+02 2.95089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33570e+04 -2.52338e+03 -1.49547e+05 5.77538e+02 -1.36904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42310e+04 -8.26733e+04 -3.17188e+04 2.98567e+02 2.73383e+02 Constr. rmsd 3.07213e-06 DD step 1514999 vol min/aver 0.306 load imb.: force 7.9% pme mesh/force 1.224 Step Time 1515000 3030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44503e+03 2.45858e+04 1.70017e+04 1.53863e+02 2.84850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36034e+04 -2.55770e+03 -1.47853e+05 5.70179e+02 -1.34409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51743e+04 -7.92348e+04 -3.16312e+04 3.03760e+02 4.51323e+01 Constr. rmsd 3.23762e-06 DD step 1519999 vol min/aver 0.333 load imb.: force 7.9% pme mesh/force 1.168 Step Time 1520000 3040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36124e+03 2.39251e+04 1.68558e+04 1.62879e+02 2.76032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37884e+04 -1.62102e+03 -1.48772e+05 5.48077e+02 -1.35568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49552e+04 -8.06131e+04 -3.15461e+04 3.02554e+02 1.00388e+02 Constr. rmsd 3.21771e-06 DD step 1524999 vol min/aver 0.300 load imb.: force 8.1% pme mesh/force 1.141 Step Time 1525000 3050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24189e+03 2.38501e+04 1.69286e+04 2.27571e+02 2.81239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38529e+04 -2.34641e+03 -1.48752e+05 5.80932e+02 -1.36310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45044e+04 -8.18056e+04 -3.15938e+04 3.00072e+02 -3.66861e+02 Constr. rmsd 3.16600e-06 DD step 1529999 vol min/aver 0.343 load imb.: force 7.6% pme mesh/force 1.230 Step Time 1530000 3060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34200e+03 2.41878e+04 1.70361e+04 1.58821e+02 2.84479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36632e+04 -2.96012e+03 -1.47696e+05 5.98046e+02 -1.35151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50325e+04 -8.01188e+04 -3.16830e+04 3.02980e+02 -6.47560e+02 Constr. rmsd 3.28993e-06 DD step 1534999 vol min/aver 0.306 load imb.: force 8.6% pme mesh/force 1.204 Step Time 1535000 3070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36776e+03 2.39112e+04 1.68319e+04 1.75492e+02 2.87809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34899e+04 -1.85243e+03 -1.49607e+05 5.80819e+02 -1.36205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52330e+04 -8.09716e+04 -3.10779e+04 3.04083e+02 2.98249e+02 Constr. rmsd 3.33723e-06 DD step 1539999 vol min/aver 0.303 load imb.: force 7.2% pme mesh/force 1.178 Step Time 1540000 3080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41516e+03 2.38882e+04 1.68424e+04 1.18112e+02 2.82818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32130e+04 -2.87724e+03 -1.48125e+05 6.11089e+02 -1.35512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45174e+04 -8.09947e+04 -3.11019e+04 3.00144e+02 -1.80827e+02 Constr. rmsd 3.25005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1544999 vol min/aver 0.358! load imb.: force 7.2% pme mesh/force 1.182 Step Time 1545000 3090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44142e+03 2.40820e+04 1.65039e+04 1.73200e+02 2.69181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32784e+04 -2.38886e+03 -1.48814e+05 5.77060e+02 -1.36011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55730e+04 -8.04384e+04 -3.09292e+04 3.05955e+02 7.20088e+01 Constr. rmsd 3.20411e-06 DD step 1549999 vol min/aver 0.307 load imb.: force 5.9% pme mesh/force 1.295 Step Time 1550000 3100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43875e+03 2.36741e+04 1.69445e+04 1.40950e+02 2.80114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37744e+04 -2.25329e+03 -1.48643e+05 5.76677e+02 -1.36095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49475e+04 -8.11471e+04 -3.06189e+04 3.02511e+02 -5.21482e+01 Constr. rmsd 3.08970e-06 DD step 1554999 vol min/aver 0.323 load imb.: force 6.3% pme mesh/force 1.234 Step Time 1555000 3110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38398e+03 2.38719e+04 1.68727e+04 1.71952e+02 2.76623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36609e+04 -2.03955e+03 -1.49223e+05 6.37678e+02 -1.36220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47221e+04 -8.14974e+04 -3.05131e+04 3.01270e+02 -6.91103e+01 Constr. rmsd 3.13677e-06 DD step 1559999 vol min/aver 0.324 load imb.: force 7.6% pme mesh/force 1.229 Step Time 1560000 3120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16533e+03 2.37042e+04 1.68116e+04 2.05452e+02 2.84103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37166e+04 -1.64427e+03 -1.49542e+05 5.89166e+02 -1.36586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51973e+04 -8.13885e+04 -3.02598e+04 3.03887e+02 2.74053e+02 Constr. rmsd 3.20778e-06 DD step 1564999 vol min/aver 0.338 load imb.: force 7.8% pme mesh/force 1.182 Step Time 1565000 3130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33905e+03 2.38462e+04 1.67503e+04 1.73402e+02 2.71030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37447e+04 -2.66488e+03 -1.47790e+05 6.41299e+02 -1.35739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52827e+04 -8.04564e+04 -3.01235e+04 3.04357e+02 -9.51358e+01 Constr. rmsd 3.21440e-06 DD step 1569999 vol min/aver 0.357 load imb.: force 6.5% pme mesh/force 1.161 Step Time 1570000 3140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58892e+03 2.35882e+04 1.67363e+04 1.46167e+02 2.82458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34821e+04 -2.61257e+03 -1.49021e+05 5.78318e+02 -1.36653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45452e+04 -8.21076e+04 -2.98709e+04 3.00296e+02 -3.28025e+02 Constr. rmsd 3.20631e-06 DD step 1574999 vol min/aver 0.357 load imb.: force 6.2% pme mesh/force 1.192 Step Time 1575000 3150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45369e+03 2.40345e+04 1.67580e+04 1.99782e+02 2.83932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35499e+04 -3.00726e+03 -1.47217e+05 5.87980e+02 -1.34901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54790e+04 -7.94216e+04 -2.98269e+04 3.05438e+02 -2.88154e+01 Constr. rmsd 3.17412e-06 DD step 1579999 vol min/aver 0.315 load imb.: force 17.1% pme mesh/force 1.212 Step Time 1580000 3160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29896e+03 2.40497e+04 1.67931e+04 1.86812e+02 2.71671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38001e+04 -2.84330e+03 -1.48019e+05 5.81627e+02 -1.36035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54431e+04 -8.05920e+04 -2.96250e+04 3.05240e+02 -1.45857e+02 Constr. rmsd 3.16890e-06 DD step 1584999 vol min/aver 0.317 load imb.: force 8.0% pme mesh/force 1.203 Step Time 1585000 3170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35192e+03 2.37898e+04 1.67025e+04 1.81303e+02 2.76995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35910e+04 -1.83028e+03 -1.49357e+05 5.52577e+02 -1.36430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49344e+04 -8.14958e+04 -2.94567e+04 3.02439e+02 -2.98311e+01 Constr. rmsd 3.12521e-06 DD step 1589999 vol min/aver 0.321 load imb.: force 5.5% pme mesh/force 1.416 Step Time 1590000 3180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30208e+03 2.41899e+04 1.68571e+04 1.36829e+02 2.86384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33930e+04 -2.42336e+03 -1.47904e+05 5.64409e+02 -1.34806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43305e+04 -8.04758e+04 -2.91283e+04 2.99115e+02 -3.55348e+01 Constr. rmsd 3.23061e-06 DD step 1594999 vol min/aver 0.315 load imb.: force 7.2% pme mesh/force 1.196 Step Time 1595000 3190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15943e+03 2.36078e+04 1.67303e+04 1.48299e+02 2.76962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36017e+04 -1.91116e+03 -1.48378e+05 6.02640e+02 -1.35873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50293e+04 -8.08434e+04 -2.94910e+04 3.02962e+02 1.41569e+02 Constr. rmsd 3.15674e-06 Writing checkpoint, step 1596900 at Tue Mar 7 20:57:19 2023 DD step 1599999 vol min/aver 0.304 load imb.: force 6.1% pme mesh/force 1.216 Step Time 1600000 3200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56876e+03 2.37711e+04 1.66890e+04 1.82847e+02 2.80949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36262e+04 -2.05867e+03 -1.48472e+05 5.51949e+02 -1.35584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49131e+04 -8.06707e+04 -2.93294e+04 3.02322e+02 3.95916e+01 Constr. rmsd 3.16688e-06 DD step 1604999 vol min/aver 0.385 load imb.: force 6.7% pme mesh/force 1.184 Step Time 1605000 3210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32158e+03 2.35060e+04 1.66714e+04 1.62505e+02 2.84503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39011e+04 -2.31900e+03 -1.48532e+05 5.89630e+02 -1.36655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49450e+04 -8.17105e+04 -2.90846e+04 3.02498e+02 -2.91210e+01 Constr. rmsd 3.22780e-06 DD step 1609999 vol min/aver 0.357 load imb.: force 5.9% pme mesh/force 1.214 Step Time 1610000 3220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43669e+03 2.42614e+04 1.67458e+04 1.58388e+02 2.83849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36315e+04 -2.68363e+03 -1.48099e+05 5.86850e+02 -1.35387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46695e+04 -8.07172e+04 -2.86413e+04 3.00981e+02 -2.51702e+02 Constr. rmsd 3.08757e-06 DD step 1614999 vol min/aver 0.320 load imb.: force 5.1% pme mesh/force 1.220 Step Time 1615000 3230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34670e+03 2.39057e+04 1.67369e+04 1.81366e+02 2.78968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34246e+04 -2.62933e+03 -1.48584e+05 5.35793e+02 -1.36142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50036e+04 -8.11381e+04 -2.85323e+04 3.02820e+02 2.11526e+02 Constr. rmsd 3.21567e-06 DD step 1619999 vol min/aver 0.334 load imb.: force 8.4% pme mesh/force 1.220 Step Time 1620000 3240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41953e+03 2.41602e+04 1.68599e+04 1.65411e+02 2.89688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38441e+04 -2.57412e+03 -1.48180e+05 5.89481e+02 -1.35507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49409e+04 -8.05659e+04 -2.82266e+04 3.02475e+02 1.31807e+02 Constr. rmsd 3.16560e-06 DD step 1624999 vol min/aver 0.356 load imb.: force 6.1% pme mesh/force 1.192 Step Time 1625000 3250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46491e+03 2.36861e+04 1.65640e+04 1.45365e+02 2.68958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37610e+04 -3.20525e+03 -1.46918e+05 5.94635e+02 -1.35740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50137e+04 -8.07261e+04 -2.83263e+04 3.02876e+02 -9.15672e+02 Constr. rmsd 3.22477e-06 DD step 1629999 vol min/aver 0.416 load imb.: force 6.2% pme mesh/force 1.228 Step Time 1630000 3260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37091e+03 2.38017e+04 1.68554e+04 1.74389e+02 2.68010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35335e+04 -1.47302e+03 -1.49947e+05 5.50071e+02 -1.36521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47867e+04 -8.17346e+04 -2.80954e+04 3.01626e+02 7.77627e+01 Constr. rmsd 3.11351e-06 DD step 1634999 vol min/aver 0.350 load imb.: force 9.2% pme mesh/force 1.208 Step Time 1635000 3270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32855e+03 2.43582e+04 1.68724e+04 1.84770e+02 2.88162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38001e+04 -2.51583e+03 -1.47281e+05 5.90717e+02 -1.34381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57169e+04 -7.86637e+04 -2.80325e+04 3.06748e+02 1.01343e+02 Constr. rmsd 3.32084e-06 DD step 1639999 vol min/aver 0.319 load imb.: force 8.3% pme mesh/force 1.230 Step Time 1640000 3280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54431e+03 2.38832e+04 1.69885e+04 1.52444e+02 2.84037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37262e+04 -3.04685e+03 -1.47171e+05 5.98172e+02 -1.34937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50798e+04 -7.98572e+04 -2.78373e+04 3.03240e+02 -2.28375e+02 Constr. rmsd 3.22190e-06 DD step 1644999 vol min/aver 0.373 load imb.: force 8.2% pme mesh/force 1.197 Step Time 1645000 3290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34220e+03 2.38467e+04 1.70462e+04 1.32803e+02 2.85019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31323e+04 -2.63221e+03 -1.48673e+05 5.87328e+02 -1.35632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42419e+04 -8.13901e+04 -2.73731e+04 2.98627e+02 3.02624e+02 Constr. rmsd 3.11984e-06 DD step 1649999 vol min/aver 0.312 load imb.: force 7.7% pme mesh/force 1.184 Step Time 1650000 3300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47544e+03 2.36395e+04 1.69462e+04 1.45368e+02 2.80985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34753e+04 -2.36003e+03 -1.49005e+05 5.82363e+02 -1.36242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55931e+04 -8.06485e+04 -2.73035e+04 3.06065e+02 5.29341e+02 Constr. rmsd 3.37802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1654999 vol min/aver 0.371! load imb.: force 6.9% pme mesh/force 1.228 Step Time 1655000 3310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34438e+03 2.36296e+04 1.69368e+04 1.73376e+02 2.90598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31410e+04 -1.91782e+03 -1.49628e+05 5.88499e+02 -1.36108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41293e+04 -8.19786e+04 -2.72435e+04 2.98007e+02 2.59559e+02 Constr. rmsd 3.16575e-06 DD step 1659999 vol min/aver 0.336 load imb.: force 6.5% pme mesh/force 1.187 Step Time 1660000 3320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38533e+03 2.41283e+04 1.70582e+04 1.94751e+02 2.79591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33730e+04 -2.26845e+03 -1.48780e+05 5.78733e+02 -1.35280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58213e+04 -7.94585e+04 -2.69572e+04 3.07322e+02 4.12120e+02 Constr. rmsd 3.30478e-06 DD step 1664999 vol min/aver 0.362 load imb.: force 9.3% pme mesh/force 1.193 Step Time 1665000 3330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27486e+03 2.38500e+04 1.66206e+04 1.65075e+02 2.81892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33085e+04 -2.55024e+03 -1.48903e+05 5.62468e+02 -1.36470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43670e+04 -8.21025e+04 -2.67292e+04 2.99315e+02 1.89678e+02 Constr. rmsd 3.08689e-06 DD step 1669999 vol min/aver 0.413 load imb.: force 6.7% pme mesh/force 1.214 Step Time 1670000 3340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32661e+03 2.39827e+04 1.68915e+04 1.66609e+02 2.94035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31916e+04 -2.93518e+03 -1.48078e+05 6.24859e+02 -1.35273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53650e+04 -7.99076e+04 -2.68332e+04 3.04810e+02 -1.73899e+02 Constr. rmsd 3.27259e-06 DD step 1674999 vol min/aver 0.340 load imb.: force 8.0% pme mesh/force 1.197 Step Time 1675000 3350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44591e+03 2.38379e+04 1.68846e+04 1.39924e+02 2.93767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33283e+04 -2.10933e+03 -1.49439e+05 5.61302e+02 -1.36069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50374e+04 -8.10318e+04 -2.64925e+04 3.03007e+02 2.61837e+02 Constr. rmsd 3.23818e-06 DD step 1679999 vol min/aver 0.344 load imb.: force 5.1% pme mesh/force 1.197 Step Time 1680000 3360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18650e+03 2.40452e+04 1.69931e+04 1.21508e+02 2.91056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32008e+04 -2.12983e+03 -1.49023e+05 6.06795e+02 -1.35490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48490e+04 -8.06407e+04 -2.64415e+04 3.01969e+02 1.78651e+02 Constr. rmsd 3.26772e-06 DD step 1684999 vol min/aver 0.344 load imb.: force 5.4% pme mesh/force 1.212 Step Time 1685000 3370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27607e+03 2.38360e+04 1.69047e+04 1.78968e+02 2.75792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41119e+04 -2.59421e+03 -1.48839e+05 5.72257e+02 -1.37019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48803e+04 -8.21392e+04 -2.60679e+04 3.02141e+02 -7.19271e+01 Constr. rmsd 3.27013e-06 DD step 1689999 vol min/aver 0.371 load imb.: force 5.5% pme mesh/force 1.205 Step Time 1690000 3380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34208e+03 2.40713e+04 1.67549e+04 1.93672e+02 2.88766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36727e+04 -2.82255e+03 -1.47927e+05 6.15447e+02 -1.35558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48133e+04 -8.07443e+04 -2.61800e+04 3.01773e+02 2.04518e+01 Constr. rmsd 3.07130e-06 DD step 1694999 vol min/aver 0.359 load imb.: force 7.3% pme mesh/force 1.265 Step Time 1695000 3390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42717e+03 2.37288e+04 1.67958e+04 1.45833e+02 2.79334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35450e+04 -1.80262e+03 -1.49805e+05 5.54577e+02 -1.36708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52027e+04 -8.15049e+04 -2.59776e+04 3.03916e+02 1.95337e+02 Constr. rmsd 3.12356e-06 DD step 1699999 vol min/aver 0.382 load imb.: force 6.4% pme mesh/force 1.208 Step Time 1700000 3400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21880e+03 2.37255e+04 1.67529e+04 1.36733e+02 2.75392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33230e+04 -3.03370e+03 -1.47902e+05 5.86216e+02 -1.36084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48876e+04 -8.11967e+04 -2.58176e+04 3.02182e+02 -7.48106e+02 Constr. rmsd 3.16582e-06 DD step 1704999 vol min/aver 0.342 load imb.: force 4.8% pme mesh/force 1.251 Step Time 1705000 3410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24155e+03 2.42084e+04 1.68746e+04 1.60348e+02 2.87322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32573e+04 -1.59499e+03 -1.49451e+05 5.65366e+02 -1.35380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56231e+04 -7.97572e+04 -2.54813e+04 3.06231e+02 7.96070e+02 Constr. rmsd 3.27171e-06 DD step 1709999 vol min/aver 0.351 load imb.: force 9.8% pme mesh/force 1.229 Step Time 1710000 3420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20535e+03 2.39329e+04 1.67901e+04 1.63503e+02 2.90631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31595e+04 -1.94706e+03 -1.49672e+05 5.53170e+02 -1.36227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52958e+04 -8.09312e+04 -2.55302e+04 3.04429e+02 2.86284e+02 Constr. rmsd 3.13068e-06 DD step 1714999 vol min/aver 0.335 load imb.: force 5.5% pme mesh/force 1.216 Step Time 1715000 3430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38344e+03 2.38647e+04 1.69211e+04 1.66728e+02 2.89851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32696e+04 -2.78529e+03 -1.48162e+05 5.67458e+02 -1.35415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47682e+04 -8.06467e+04 -2.53288e+04 3.01524e+02 -2.94874e+01 Constr. rmsd 3.20737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1719999 vol min/aver 0.301! load imb.: force 7.4% pme mesh/force 1.248 Step Time 1720000 3440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43573e+03 2.35413e+04 1.69323e+04 1.98108e+02 2.94985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32304e+04 -2.79914e+03 -1.47849e+05 5.85900e+02 -1.35236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51590e+04 -8.00766e+04 -2.51007e+04 3.03676e+02 7.15348e+01 Constr. rmsd 3.30221e-06 DD step 1724999 vol min/aver 0.351 load imb.: force 11.2% pme mesh/force 1.173 Step Time 1725000 3450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35730e+03 2.41141e+04 1.68711e+04 1.58680e+02 2.78562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34332e+04 -2.27706e+03 -1.48651e+05 5.57152e+02 -1.35518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46229e+04 -8.08948e+04 -2.48382e+04 3.00724e+02 -1.67216e+01 Constr. rmsd 3.12425e-06 DD step 1729999 vol min/aver 0.345 load imb.: force 6.0% pme mesh/force 1.191 Step Time 1730000 3460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43434e+03 2.44409e+04 1.68329e+04 2.28428e+02 2.82785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34534e+04 -3.09163e+03 -1.47626e+05 5.66547e+02 -1.34840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51891e+04 -7.96512e+04 -2.46932e+04 3.03842e+02 -1.74343e+01 Constr. rmsd 3.21151e-06 DD step 1734999 vol min/aver 0.329 load imb.: force 8.6% pme mesh/force 1.308 Step Time 1735000 3470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38820e+03 2.41269e+04 1.66806e+04 1.31368e+02 2.83872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36308e+04 -2.79873e+03 -1.47600e+05 5.62817e+02 -1.35301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47991e+04 -8.05016e+04 -2.45778e+04 3.01694e+02 2.03151e+02 Constr. rmsd 3.30162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1739999 vol min/aver 0.323! load imb.: force 8.9% pme mesh/force 1.280 Step Time 1740000 3480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15477e+03 2.39920e+04 1.68024e+04 1.92773e+02 2.81936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33135e+04 -2.24905e+03 -1.48899e+05 5.46380e+02 -1.35954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44845e+04 -8.14694e+04 -2.43804e+04 2.99962e+02 3.00614e+01 Constr. rmsd 3.23080e-06 DD step 1744999 vol min/aver 0.320 load imb.: force 5.8% pme mesh/force 1.258 Step Time 1745000 3490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52399e+03 2.40215e+04 1.67580e+04 1.62924e+02 2.80320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34123e+04 -2.15996e+03 -1.48940e+05 5.72796e+02 -1.35670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49620e+04 -8.07081e+04 -2.41305e+04 3.02591e+02 -2.82879e+02 Constr. rmsd 3.15044e-06 DD step 1749999 vol min/aver 0.375 load imb.: force 6.8% pme mesh/force 1.191 Step Time 1750000 3500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39565e+03 2.41687e+04 1.67545e+04 1.74918e+02 2.84891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36553e+04 -2.47633e+03 -1.48370e+05 5.38657e+02 -1.35620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48992e+04 -8.07210e+04 -2.40102e+04 3.02245e+02 -1.52101e+02 Constr. rmsd 3.20447e-06 DD step 1754999 vol min/aver 0.378 load imb.: force 6.5% pme mesh/force 1.228 Step Time 1755000 3510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40922e+03 2.37491e+04 1.69838e+04 1.76940e+02 2.82361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35001e+04 -2.77900e+03 -1.47929e+05 5.72831e+02 -1.35493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51676e+04 -8.03250e+04 -2.38410e+04 3.03723e+02 -1.60110e+02 Constr. rmsd 3.23051e-06 DD step 1759999 vol min/aver 0.412 load imb.: force 7.2% pme mesh/force 1.171 Step Time 1760000 3520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29924e+03 2.38658e+04 1.67428e+04 1.78040e+02 2.80888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35058e+04 -2.34826e+03 -1.48932e+05 5.50267e+02 -1.36341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49106e+04 -8.14300e+04 -2.38114e+04 3.02308e+02 1.10826e+02 Constr. rmsd 3.04375e-06 DD step 1764999 vol min/aver 0.319 load imb.: force 6.2% pme mesh/force 1.289 Step Time 1765000 3530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20512e+03 2.45768e+04 1.69351e+04 1.88817e+02 2.74688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36061e+04 -2.53644e+03 -1.48233e+05 5.29843e+02 -1.35193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54641e+04 -7.97293e+04 -2.35950e+04 3.05355e+02 9.69340e+01 Constr. rmsd 3.19149e-06 DD step 1769999 vol min/aver 0.385 load imb.: force 7.2% pme mesh/force 1.179 Step Time 1770000 3540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19171e+03 2.37859e+04 1.69112e+04 1.40181e+02 2.74770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33449e+04 -1.86194e+03 -1.49629e+05 5.84770e+02 -1.36474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51653e+04 -8.13088e+04 -2.35188e+04 3.03711e+02 3.56201e+02 Constr. rmsd 3.23662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1774999 vol min/aver 0.373! load imb.: force 8.2% pme mesh/force 1.187 Step Time 1775000 3550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30223e+03 2.38339e+04 1.68508e+04 1.62987e+02 2.80797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35955e+04 -2.04212e+03 -1.49020e+05 5.61584e+02 -1.36139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45694e+04 -8.15692e+04 -2.31143e+04 3.00430e+02 3.35928e+02 Constr. rmsd 3.18384e-06 DD step 1779999 vol min/aver 0.358 load imb.: force 7.5% pme mesh/force 1.210 Step Time 1780000 3560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33717e+03 2.40479e+04 1.67891e+04 1.54744e+02 2.87040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32164e+04 -2.11037e+03 -1.49141e+05 5.44463e+02 -1.35724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45976e+04 -8.11262e+04 -2.28899e+04 3.00585e+02 5.88114e+01 Constr. rmsd 3.22645e-06 DD step 1784999 vol min/aver 0.396 load imb.: force 4.8% pme mesh/force 1.192 Step Time 1785000 3570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53033e+03 2.38792e+04 1.67311e+04 1.46537e+02 3.04834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34152e+04 -2.18593e+03 -1.48505e+05 6.05480e+02 -1.35166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51641e+04 -8.00014e+04 -2.29021e+04 3.03704e+02 4.14520e+02 Constr. rmsd 3.21656e-06 DD step 1789999 vol min/aver 0.428 load imb.: force 6.7% pme mesh/force 1.201 Step Time 1790000 3580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36552e+03 2.36472e+04 1.68866e+04 1.59410e+02 2.82481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30971e+04 -1.51649e+03 -1.50179e+05 5.51530e+02 -1.36358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46684e+04 -8.16896e+04 -2.29752e+04 3.00975e+02 -1.53127e+01 Constr. rmsd 3.14656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1794999 vol min/aver 0.420! load imb.: force 4.8% pme mesh/force 1.172 Step Time 1795000 3590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38259e+03 2.40432e+04 1.68902e+04 1.58262e+02 2.75493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35575e+04 -2.17330e+03 -1.48434e+05 5.56246e+02 -1.35380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50889e+04 -8.02908e+04 -2.26419e+04 3.03290e+02 -2.51933e+01 Constr. rmsd 3.26460e-06 DD step 1799999 vol min/aver 0.424 load imb.: force 7.1% pme mesh/force 1.217 Step Time 1800000 3600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32776e+03 2.40462e+04 1.66366e+04 1.74295e+02 2.81336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29415e+04 -2.48644e+03 -1.48934e+05 5.53219e+02 -1.35811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44812e+04 -8.13294e+04 -2.26770e+04 2.99945e+02 -4.36173e+02 Constr. rmsd 3.04125e-06 DD step 1804999 vol min/aver 0.396 load imb.: force 8.9% pme mesh/force 1.222 Step Time 1805000 3610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48101e+03 2.39918e+04 1.69159e+04 1.71078e+02 2.87226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35309e+04 -2.20566e+03 -1.48572e+05 5.71859e+02 -1.35305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51816e+04 -8.01230e+04 -2.23306e+04 3.03800e+02 6.76097e+01 Constr. rmsd 3.20317e-06 DD step 1809999 vol min/aver 0.351 load imb.: force 7.2% pme mesh/force 1.225 Step Time 1810000 3620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33581e+03 2.39946e+04 1.68582e+04 1.85377e+02 2.89899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31253e+04 -2.41620e+03 -1.49207e+05 5.97184e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48491e+04 -8.10295e+04 -2.20419e+04 3.01969e+02 2.41889e+02 Constr. rmsd 3.35901e-06 DD step 1814999 vol min/aver 0.381 load imb.: force 6.6% pme mesh/force 1.157 Step Time 1815000 3630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31541e+03 2.39614e+04 1.68739e+04 1.75187e+02 2.84975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36529e+04 -1.67256e+03 -1.49614e+05 6.03131e+02 -1.36161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47439e+04 -8.14170e+04 -2.18720e+04 3.01391e+02 5.75052e+02 Constr. rmsd 3.11439e-06 DD step 1819999 vol min/aver 0.362 load imb.: force 6.8% pme mesh/force 1.209 Step Time 1820000 3640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43233e+03 2.40370e+04 1.66999e+04 1.70063e+02 2.88367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35961e+04 -2.68574e+03 -1.47905e+05 5.71292e+02 -1.35393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53442e+04 -8.00486e+04 -2.19629e+04 3.04696e+02 -3.31801e+02 Constr. rmsd 3.23187e-06 DD step 1824999 vol min/aver 0.399 load imb.: force 6.0% pme mesh/force 1.185 Step Time 1825000 3650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29628e+03 2.41390e+04 1.69504e+04 2.01319e+02 2.80222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35525e+04 -2.51217e+03 -1.48407e+05 5.83617e+02 -1.35499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49853e+04 -8.05138e+04 -2.17771e+04 3.02719e+02 -1.61443e+02 Constr. rmsd 3.23318e-06 DD step 1829999 vol min/aver 0.431 load imb.: force 11.3% pme mesh/force 1.405 Step Time 1830000 3660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36323e+03 2.37818e+04 1.68882e+04 1.67826e+02 2.86660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30086e+04 -1.98665e+03 -1.49536e+05 5.62105e+02 -1.35901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45656e+04 -8.13358e+04 -2.16072e+04 3.00409e+02 1.90526e+02 Constr. rmsd 3.10943e-06 DD step 1834999 vol min/aver 0.377 load imb.: force 5.2% pme mesh/force 1.195 Step Time 1835000 3670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31418e+03 2.40260e+04 1.68176e+04 1.91634e+02 2.84640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32323e+04 -2.13665e+03 -1.48540e+05 6.15600e+02 -1.35097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53118e+04 -7.97855e+04 -2.14238e+04 3.04517e+02 6.22135e+02 Constr. rmsd 3.29529e-06 DD step 1839999 vol min/aver 0.343 load imb.: force 4.5% pme mesh/force 1.226 Step Time 1840000 3680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53385e+03 2.44676e+04 1.66493e+04 1.64165e+02 2.72938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35619e+04 -1.93311e+03 -1.48489e+05 5.76295e+02 -1.34864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61327e+04 -7.87310e+04 -2.11251e+04 3.09036e+02 5.55978e+02 Constr. rmsd 3.31659e-06 DD step 1844999 vol min/aver 0.351 load imb.: force 6.0% pme mesh/force 1.222 Step Time 1845000 3690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21513e+03 2.37159e+04 1.70535e+04 1.20457e+02 2.89852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32039e+04 -2.37261e+03 -1.49074e+05 5.28428e+02 -1.36119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55526e+04 -8.05661e+04 -2.09749e+04 3.05843e+02 6.04871e+02 Constr. rmsd 3.30532e-06 DD step 1849999 vol min/aver 0.310 load imb.: force 6.3% pme mesh/force 1.217 Step Time 1850000 3700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40075e+03 2.44145e+04 1.70508e+04 1.94099e+02 2.92577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32866e+04 -2.34653e+03 -1.48752e+05 5.65439e+02 -1.34834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53542e+04 -7.94793e+04 -2.09619e+04 3.04750e+02 1.77593e+02 Constr. rmsd 3.29298e-06 DD step 1854999 vol min/aver 0.342 load imb.: force 6.3% pme mesh/force 1.218 Step Time 1855000 3710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29015e+03 2.43222e+04 1.69985e+04 1.24497e+02 2.77316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32530e+04 -2.86441e+03 -1.47711e+05 5.40023e+02 -1.34780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54229e+04 -7.93568e+04 -2.08162e+04 3.05129e+02 1.48919e+02 Constr. rmsd 3.20487e-06 DD step 1859999 vol min/aver 0.364 load imb.: force 7.3% pme mesh/force 1.187 Step Time 1860000 3720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43828e+03 2.40803e+04 1.70203e+04 2.42303e+02 2.85494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31011e+04 -2.81817e+03 -1.48039e+05 5.92687e+02 -1.34730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43731e+04 -8.03568e+04 -2.06194e+04 2.99349e+02 -2.62459e+02 Constr. rmsd 3.20309e-06 DD step 1864999 vol min/aver 0.371 load imb.: force 7.9% pme mesh/force 1.226 Step Time 1865000 3730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29812e+03 2.42134e+04 1.70435e+04 1.73846e+02 2.87580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33926e+04 -2.50596e+03 -1.47801e+05 5.90049e+02 -1.34505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56689e+04 -7.88358e+04 -2.05369e+04 3.06483e+02 2.93136e+01 Constr. rmsd 3.27349e-06 DD step 1869999 vol min/aver 0.344 load imb.: force 6.7% pme mesh/force 1.192 Step Time 1870000 3740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39692e+03 2.39061e+04 1.70237e+04 1.71473e+02 2.91234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34412e+04 -2.20770e+03 -1.49114e+05 5.43656e+02 -1.35809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46413e+04 -8.11678e+04 -2.01925e+04 3.00826e+02 1.95678e+02 Constr. rmsd 3.14793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1874999 vol min/aver 0.322! load imb.: force 6.8% pme mesh/force 1.150 Step Time 1875000 3750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35967e+03 2.37256e+04 1.67529e+04 1.78633e+02 2.83162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34405e+04 -2.64180e+03 -1.48314e+05 5.88914e+02 -1.35958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52944e+04 -8.06640e+04 -2.01776e+04 3.04421e+02 2.56699e+02 Constr. rmsd 3.13178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1879999 vol min/aver 0.301! load imb.: force 6.6% pme mesh/force 1.197 Step Time 1880000 3760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36218e+03 2.43591e+04 1.67451e+04 1.84900e+02 2.78875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33006e+04 -2.68570e+03 -1.48466e+05 5.65207e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49938e+04 -8.04532e+04 -1.96861e+04 3.02766e+02 4.26401e+02 Constr. rmsd 3.11948e-06 DD step 1884999 vol min/aver 0.312 load imb.: force 9.4% pme mesh/force 1.183 Step Time 1885000 3770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32980e+03 2.37112e+04 1.67757e+04 1.78810e+02 2.78109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31882e+04 -2.79425e+03 -1.48197e+05 5.90826e+02 -1.35812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44318e+04 -8.13804e+04 -1.95875e+04 2.99672e+02 -8.35973e+00 Constr. rmsd 3.16364e-06 DD step 1889999 vol min/aver 0.316 load imb.: force 8.4% pme mesh/force 1.218 Step Time 1890000 3780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50877e+03 2.39462e+04 1.67127e+04 1.68555e+02 2.78926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36601e+04 -2.86965e+03 -1.47112e+05 5.88882e+02 -1.34927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53052e+04 -7.96223e+04 -1.96824e+04 3.04481e+02 -2.29930e+02 Constr. rmsd 3.21832e-06 DD step 1894999 vol min/aver 0.311 load imb.: force 4.9% pme mesh/force 1.218 Step Time 1895000 3790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29924e+03 2.36739e+04 1.68050e+04 1.49959e+02 2.78424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32252e+04 -1.36653e+03 -1.49831e+05 5.44885e+02 -1.36166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45767e+04 -8.15888e+04 -1.96125e+04 3.00470e+02 3.32315e+02 Constr. rmsd 2.96230e-06 DD step 1899999 vol min/aver 0.359 load imb.: force 8.8% pme mesh/force 1.213 Step Time 1900000 3800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54040e+03 2.43078e+04 1.69908e+04 1.65005e+02 2.80986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32364e+04 -1.55345e+03 -1.48918e+05 5.65336e+02 -1.34329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53615e+04 -7.89674e+04 -1.94526e+04 3.04791e+02 -3.19066e+02 Constr. rmsd 3.30555e-06 DD step 1904999 vol min/aver 0.386 load imb.: force 6.6% pme mesh/force 1.225 Step Time 1905000 3810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32907e+03 2.40765e+04 1.68854e+04 1.73220e+02 2.74831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35160e+04 -2.73266e+03 -1.48326e+05 5.96801e+02 -1.35765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52459e+04 -8.05192e+04 -1.92887e+04 3.04154e+02 -3.15463e+02 Constr. rmsd 3.08294e-06 DD step 1909999 vol min/aver 0.316 load imb.: force 13.3% pme mesh/force 1.193 Step Time 1910000 3820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29004e+03 2.40489e+04 1.67660e+04 1.74771e+02 2.82050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30846e+04 -2.39421e+03 -1.48792e+05 6.20477e+02 -1.35550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46205e+04 -8.09292e+04 -1.90744e+04 3.00711e+02 -2.01016e+02 Constr. rmsd 3.20724e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 1914999 vol min/aver 0.308! load imb.: force 20.3% pme mesh/force 1.111 Step Time 1915000 3830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46451e+03 2.43708e+04 1.68319e+04 1.50125e+02 2.87542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32260e+04 -2.60991e+03 -1.48236e+05 5.71371e+02 -1.34808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49724e+04 -7.98358e+04 -1.89312e+04 3.02648e+02 -1.42290e+02 Constr. rmsd 3.19456e-06 DD step 1919999 vol min/aver 0.313 load imb.: force 5.5% pme mesh/force 1.256 Step Time 1920000 3840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46429e+03 2.41271e+04 1.71350e+04 1.55047e+02 2.84987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30195e+04 -1.55179e+03 -1.49065e+05 6.11664e+02 -1.34293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55679e+04 -7.87252e+04 -1.89119e+04 3.05927e+02 1.63609e+02 Constr. rmsd 3.14920e-06 DD step 1924999 vol min/aver 0.343 load imb.: force 6.3% pme mesh/force 1.238 Step Time 1925000 3850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34785e+03 2.36201e+04 1.68398e+04 1.70391e+02 2.89279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30969e+04 -1.87440e+03 -1.49570e+05 5.91892e+02 -1.36078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51438e+04 -8.09342e+04 -1.86883e+04 3.03592e+02 3.36439e+02 Constr. rmsd 3.13496e-06 DD step 1929999 vol min/aver 0.334 load imb.: force 11.1% pme mesh/force 1.282 Step Time 1930000 3860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38561e+03 2.42323e+04 1.67121e+04 1.77451e+02 2.80349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30922e+04 -2.47410e+03 -1.48849e+05 5.35063e+02 -1.35569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51929e+04 -8.03762e+04 -1.86396e+04 3.03863e+02 -1.94524e+02 Constr. rmsd 3.32279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1934999 vol min/aver 0.299! load imb.: force 7.6% pme mesh/force 1.212 Step Time 1935000 3870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38186e+03 2.40309e+04 1.66322e+04 1.64667e+02 2.78586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32868e+04 -2.80468e+03 -1.48290e+05 5.97644e+02 -1.35788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48940e+04 -8.08939e+04 -1.85095e+04 3.02217e+02 -3.34476e+02 Constr. rmsd 3.35603e-06 DD step 1939999 vol min/aver 0.314 load imb.: force 6.2% pme mesh/force 1.308 Step Time 1940000 3880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28468e+03 2.39397e+04 1.66780e+04 1.71632e+02 2.74536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30843e+04 -1.71982e+03 -1.49167e+05 5.81672e+02 -1.35570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56420e+04 -7.99284e+04 -1.83033e+04 3.06335e+02 -1.78014e+02 Constr. rmsd 3.28764e-06 DD step 1944999 vol min/aver 0.319 load imb.: force 5.2% pme mesh/force 1.190 Step Time 1945000 3890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26938e+03 2.38731e+04 1.69461e+04 1.58348e+02 2.88005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36818e+04 -2.31723e+03 -1.48314e+05 5.90577e+02 -1.35595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -7.99607e+04 -1.80118e+04 3.06292e+02 1.76842e+01 Constr. rmsd 3.18169e-06 DD step 1949999 vol min/aver 0.300 load imb.: force 6.3% pme mesh/force 1.175 Step Time 1950000 3900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37624e+03 2.40875e+04 1.67880e+04 1.56163e+02 2.75368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34476e+04 -2.04574e+03 -1.48545e+05 5.72559e+02 -1.35304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57428e+04 -7.95612e+04 -1.79924e+04 3.06890e+02 2.12280e+02 Constr. rmsd 3.18847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1954999 vol min/aver 0.299! load imb.: force 8.7% pme mesh/force 1.148 Step Time 1955000 3910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45547e+03 2.40862e+04 1.68729e+04 1.41276e+02 2.77159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33875e+04 -2.59164e+03 -1.47904e+05 5.51278e+02 -1.35004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40086e+04 -8.09956e+04 -1.77678e+04 2.97342e+02 -4.41477e+02 Constr. rmsd 3.13535e-06 DD step 1959999 vol min/aver 0.340 load imb.: force 10.5% pme mesh/force 1.157 Step Time 1960000 3920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33487e+03 2.39287e+04 1.70287e+04 1.64183e+02 2.77595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37377e+04 -3.14347e+03 -1.47091e+05 5.78442e+02 -1.35161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53085e+04 -7.98527e+04 -1.77952e+04 3.04499e+02 -7.30703e+02 Constr. rmsd 3.15755e-06 DD step 1964999 vol min/aver 0.333 load imb.: force 11.4% pme mesh/force 1.252 Step Time 1965000 3930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26775e+03 2.42225e+04 1.68558e+04 1.80849e+02 2.82515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37483e+04 -2.04490e+03 -1.48546e+05 5.59291e+02 -1.35428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52054e+04 -8.02228e+04 -1.75536e+04 3.03931e+02 1.48772e+01 Constr. rmsd 3.15169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1969999 vol min/aver 0.299! load imb.: force 6.6% pme mesh/force 1.194 Step Time 1970000 3940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25247e+03 2.38085e+04 1.70479e+04 1.56021e+02 2.78671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37311e+04 -2.03382e+03 -1.49242e+05 5.77569e+02 -1.36378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42196e+04 -8.21583e+04 -1.72178e+04 2.98504e+02 7.13537e+00 Constr. rmsd 3.11839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1974999 vol min/aver 0.296! load imb.: force 9.6% pme mesh/force 1.179 Step Time 1975000 3950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45187e+03 2.36053e+04 1.67946e+04 1.68596e+02 2.81386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38762e+04 -2.50609e+03 -1.48342e+05 5.56591e+02 -1.36333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49367e+04 -8.13964e+04 -1.72197e+04 3.02452e+02 1.82082e+02 Constr. rmsd 3.19402e-06 DD step 1979999 vol min/aver 0.324 load imb.: force 10.8% pme mesh/force 1.188 Step Time 1980000 3960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37587e+03 2.38186e+04 1.71189e+04 1.51315e+02 2.78312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36607e+04 -1.72201e+03 -1.49131e+05 5.85593e+02 -1.35680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49879e+04 -8.06923e+04 -1.69567e+04 3.02734e+02 9.34901e+01 Constr. rmsd 3.13684e-06 DD step 1984999 vol min/aver 0.306 load imb.: force 6.4% pme mesh/force 1.213 Step Time 1985000 3970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51821e+03 2.36061e+04 1.71085e+04 1.83562e+02 2.85694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36891e+04 -1.41913e+03 -1.49468e+05 5.91405e+02 -1.35712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46120e+04 -8.10999e+04 -1.66905e+04 3.00665e+02 3.90634e+02 Constr. rmsd 3.18065e-06 DD step 1989999 vol min/aver 0.359 load imb.: force 8.6% pme mesh/force 1.325 Step Time 1990000 3980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30059e+03 2.37649e+04 1.69085e+04 1.76340e+02 2.79898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38254e+04 -2.29723e+03 -1.48313e+05 5.71711e+02 -1.35914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49936e+04 -8.09206e+04 -1.67105e+04 3.02766e+02 9.76059e-01 Constr. rmsd 3.20326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1994999 vol min/aver 0.318! load imb.: force 6.7% pme mesh/force 1.223 Step Time 1995000 3990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45252e+03 2.35752e+04 1.70676e+04 1.58096e+02 2.82477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33917e+04 -2.62606e+03 -1.47723e+05 5.81178e+02 -1.35081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52261e+04 -7.98548e+04 -1.65379e+04 3.04045e+02 -2.98363e+02 Constr. rmsd 3.38484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1999999 vol min/aver 0.347! load imb.: force 6.3% pme mesh/force 1.227 Step Time 2000000 4000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46468e+03 2.42906e+04 1.67345e+04 1.56880e+02 2.76529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33256e+04 -2.75590e+03 -1.47748e+05 6.12925e+02 -1.34805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51433e+04 -7.96612e+04 -1.63982e+04 3.03589e+02 -3.01172e+02 Constr. rmsd 3.21639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2004999 vol min/aver 0.323! load imb.: force 5.3% pme mesh/force 1.215 Step Time 2005000 4010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48685e+03 2.38205e+04 1.67949e+04 1.90624e+02 2.84761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32863e+04 -2.25295e+03 -1.48515e+05 5.89194e+02 -1.35325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53745e+04 -7.99503e+04 -1.61830e+04 3.04862e+02 3.57145e+02 Constr. rmsd 3.21341e-06 DD step 2009999 vol min/aver 0.325 load imb.: force 6.1% pme mesh/force 1.174 Step Time 2010000 4020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37933e+03 2.40690e+04 1.67260e+04 1.14434e+02 2.96140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30417e+04 -2.02489e+03 -1.48902e+05 5.96096e+02 -1.35123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45131e+04 -8.06095e+04 -1.58846e+04 3.00120e+02 2.16363e+02 Constr. rmsd 3.17220e-06 DD step 2014999 vol min/aver 0.328 load imb.: force 4.2% pme mesh/force 1.196 Step Time 2015000 4030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32281e+03 2.40997e+04 1.69009e+04 1.78282e+02 2.85254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30649e+04 -2.94034e+03 -1.48267e+05 5.52943e+02 -1.35365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48582e+04 -8.05065e+04 -1.59506e+04 3.02020e+02 -3.84513e+02 Constr. rmsd 3.14163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2019999 vol min/aver 0.310! load imb.: force 4.7% pme mesh/force 1.220 Step Time 2020000 4040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30888e+03 2.38451e+04 1.68410e+04 2.01583e+02 2.76474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28627e+04 -2.19824e+03 -1.49779e+05 6.22383e+02 -1.36256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51297e+04 -8.11262e+04 -1.57846e+04 3.03514e+02 -3.79413e+02 Constr. rmsd 3.15481e-06 DD step 2024999 vol min/aver 0.316 load imb.: force 6.9% pme mesh/force 1.200 Step Time 2025000 4050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20351e+03 2.42041e+04 1.67815e+04 1.45013e+02 2.78037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31879e+04 -3.02841e+03 -1.47420e+05 5.91972e+02 -1.34930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49343e+04 -7.99953e+04 -1.58270e+04 3.02439e+02 -2.75001e+02 Constr. rmsd 3.20386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2029999 vol min/aver 0.288! load imb.: force 9.0% pme mesh/force 1.223 Step Time 2030000 4060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30008e+03 2.35229e+04 1.70046e+04 1.41200e+02 2.88109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32023e+04 -1.89933e+03 -1.48802e+05 5.92910e+02 -1.35461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44092e+04 -8.10518e+04 -1.56425e+04 2.99548e+02 2.27585e+02 Constr. rmsd 3.22631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2034999 vol min/aver 0.331! load imb.: force 6.9% pme mesh/force 1.256 Step Time 2035000 4070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40229e+03 2.38683e+04 1.67423e+04 1.80501e+02 2.85890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34664e+04 -2.03007e+03 -1.48042e+05 5.75354e+02 -1.34911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55636e+04 -7.93477e+04 -1.56407e+04 3.05904e+02 -6.96045e+01 Constr. rmsd 3.20543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2039999 vol min/aver 0.310! load imb.: force 6.1% pme mesh/force 1.229 Step Time 2040000 4080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41469e+03 2.35319e+04 1.70147e+04 1.56635e+02 2.82468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36054e+04 -1.92073e+03 -1.49068e+05 5.69290e+02 -1.36083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49652e+04 -8.11173e+04 -1.53450e+04 3.02609e+02 -2.19142e+02 Constr. rmsd 3.07509e-06 DD step 2044999 vol min/aver 0.330 load imb.: force 5.7% pme mesh/force 1.209 Step Time 2045000 4090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38019e+03 2.40686e+04 1.68899e+04 1.74628e+02 2.78269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34555e+04 -2.61185e+03 -1.48149e+05 5.65223e+02 -1.35355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47189e+04 -8.06362e+04 -1.51825e+04 3.01253e+02 2.44108e+02 Constr. rmsd 3.09692e-06 DD step 2049999 vol min/aver 0.316 load imb.: force 6.9% pme mesh/force 1.153 Step Time 2050000 4100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45955e+03 2.39092e+04 1.69093e+04 1.62126e+02 2.88657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31100e+04 -2.45021e+03 -1.48447e+05 5.69455e+02 -1.35111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52227e+04 -7.98885e+04 -1.50798e+04 3.04026e+02 -2.99675e+02 Constr. rmsd 3.22080e-06 DD step 2054999 vol min/aver 0.325 load imb.: force 5.1% pme mesh/force 1.200 Step Time 2055000 4110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30537e+03 2.38656e+04 1.70806e+04 1.50818e+02 2.78495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34243e+04 -2.00801e+03 -1.49548e+05 5.74481e+02 -1.36219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47033e+04 -8.15157e+04 -1.46132e+04 3.01167e+02 -3.11660e+02 Constr. rmsd 3.30920e-06 DD step 2059999 vol min/aver 0.319 load imb.: force 6.4% pme mesh/force 1.256 Step Time 2060000 4120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49378e+03 2.38406e+04 1.69603e+04 1.49275e+02 2.91870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32853e+04 -2.02257e+03 -1.48908e+05 5.70011e+02 -1.35283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50127e+04 -8.02700e+04 -1.43766e+04 3.02870e+02 5.28885e+02 Constr. rmsd 3.21176e-06 DD step 2064999 vol min/aver 0.343 load imb.: force 8.3% pme mesh/force 1.228 Step Time 2065000 4130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33053e+03 2.38737e+04 1.69911e+04 1.36960e+02 2.88302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32774e+04 -2.26748e+03 -1.48949e+05 5.87788e+02 -1.35690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49049e+04 -8.07854e+04 -1.42094e+04 3.02277e+02 -2.81585e+02 Constr. rmsd 3.23309e-06 DD step 2069999 vol min/aver 0.321 load imb.: force 5.7% pme mesh/force 1.213 Step Time 2070000 4140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26865e+03 2.39370e+04 1.69884e+04 1.53643e+02 2.87425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32478e+04 -2.79567e+03 -1.48279e+05 5.58130e+02 -1.35542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54747e+04 -8.00677e+04 -1.40549e+04 3.05414e+02 4.63632e+02 Constr. rmsd 3.43025e-06 DD step 2074999 vol min/aver 0.325 load imb.: force 4.3% pme mesh/force 1.260 Step Time 2075000 4150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22720e+03 2.41039e+04 1.67396e+04 1.61287e+02 2.72526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34648e+04 -2.92418e+03 -1.48389e+05 5.89382e+02 -1.36231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48755e+04 -8.13557e+04 -1.40828e+04 3.02115e+02 -3.36556e+02 Constr. rmsd 3.09425e-06 DD step 2079999 vol min/aver 0.316 load imb.: force 5.3% pme mesh/force 1.339 Step Time 2080000 4160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37183e+03 2.39871e+04 1.68001e+04 1.60974e+02 2.84368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33499e+04 -1.69792e+03 -1.50091e+05 5.47050e+02 -1.36428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47853e+04 -8.16428e+04 -1.38212e+04 3.01619e+02 -1.25037e+02 Constr. rmsd 3.06686e-06 DD step 2084999 vol min/aver 0.364 load imb.: force 5.5% pme mesh/force 1.183 Step Time 2085000 4170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52599e+03 2.38664e+04 1.68588e+04 1.78682e+02 2.87033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33072e+04 -2.19697e+03 -1.48977e+05 5.76138e+02 -1.35605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42011e+04 -8.14039e+04 -1.37179e+04 2.98402e+02 -1.95172e+02 Constr. rmsd 3.20735e-06 DD step 2089999 vol min/aver 0.324 load imb.: force 13.1% pme mesh/force 1.214 Step Time 2090000 4180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20455e+03 2.42935e+04 1.70095e+04 1.75390e+02 2.86879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36072e+04 -1.76849e+03 -1.48611e+05 5.52475e+02 -1.34883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52817e+04 -7.96013e+04 -1.35926e+04 3.04351e+02 5.14234e+02 Constr. rmsd 3.17085e-06 DD step 2094999 vol min/aver 0.343 load imb.: force 5.1% pme mesh/force 1.240 Step Time 2095000 4190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39027e+03 2.38175e+04 1.69910e+04 1.68448e+02 2.76780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40615e+04 -2.22346e+03 -1.47516e+05 5.83829e+02 -1.35082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50935e+04 -7.99888e+04 -1.36068e+04 3.03315e+02 2.24961e+02 Constr. rmsd 3.24354e-06 DD step 2099999 vol min/aver 0.315 load imb.: force 7.8% pme mesh/force 1.180 Step Time 2100000 4200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38713e+03 2.39717e+04 1.69521e+04 1.61631e+02 2.88774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38970e+04 -2.53348e+03 -1.48128e+05 5.92450e+02 -1.35606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47794e+04 -8.08266e+04 -1.35070e+04 3.01586e+02 -2.13904e+02 Constr. rmsd 3.27367e-06 DD step 2104999 vol min/aver 0.313 load imb.: force 6.1% pme mesh/force 1.220 Step Time 2105000 4210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27242e+03 2.40408e+04 1.69588e+04 1.73173e+02 2.84086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35549e+04 -2.92580e+03 -1.48044e+05 5.56394e+02 -1.35683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52774e+04 -8.04051e+04 -1.30417e+04 3.04328e+02 2.72977e+01 Constr. rmsd 3.17734e-06 DD step 2109999 vol min/aver 0.319 load imb.: force 5.3% pme mesh/force 1.177 Step Time 2110000 4220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54804e+03 2.39654e+04 1.68744e+04 1.65978e+02 2.79736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35996e+04 -2.19966e+03 -1.49223e+05 5.64992e+02 -1.36106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51752e+04 -8.09310e+04 -1.27434e+04 3.03765e+02 1.48458e+02 Constr. rmsd 2.92476e-06 DD step 2114999 vol min/aver 0.332 load imb.: force 4.9% pme mesh/force 1.200 Step Time 2115000 4230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45178e+03 2.39626e+04 1.67285e+04 1.52479e+02 2.89331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31942e+04 -2.35081e+03 -1.49055e+05 5.71773e+02 -1.35840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51333e+04 -8.07065e+04 -1.26113e+04 3.03534e+02 1.99736e+02 Constr. rmsd 3.10758e-06 DD step 2119999 vol min/aver 0.393 load imb.: force 6.5% pme mesh/force 1.403 Step Time 2120000 4240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47731e+03 2.33998e+04 1.68235e+04 1.84080e+02 2.82439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32743e+04 -1.88623e+03 -1.49716e+05 6.22350e+02 -1.36545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44524e+04 -8.20928e+04 -1.23144e+04 2.99786e+02 4.44091e+02 Constr. rmsd 3.13432e-06 DD step 2124999 vol min/aver 0.366 load imb.: force 6.0% pme mesh/force 1.227 Step Time 2125000 4250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47741e+03 2.38307e+04 1.68051e+04 1.70289e+02 2.90242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30766e+04 -2.66858e+03 -1.49235e+05 5.71559e+02 -1.36222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49612e+04 -8.12611e+04 -1.22303e+04 3.02587e+02 -1.24113e+02 Constr. rmsd 3.07054e-06 DD step 2129999 vol min/aver 0.365 load imb.: force 6.0% pme mesh/force 1.257 Step Time 2130000 4260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41767e+03 2.42067e+04 1.70208e+04 2.16227e+02 2.76055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32183e+04 -2.40246e+03 -1.48395e+05 6.33551e+02 -1.34760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51469e+04 -7.96134e+04 -1.20327e+04 3.03609e+02 1.86347e+02 Constr. rmsd 3.19746e-06 DD step 2134999 vol min/aver 0.342 load imb.: force 7.0% pme mesh/force 1.227 Step Time 2135000 4270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38677e+03 2.40164e+04 1.70184e+04 1.54104e+02 2.96266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31993e+04 -1.77141e+03 -1.49579e+05 5.92969e+02 -1.35419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52243e+04 -8.01946e+04 -1.18495e+04 3.04036e+02 5.74178e+02 Constr. rmsd 3.03910e-06 DD step 2139999 vol min/aver 0.331 load imb.: force 5.6% pme mesh/force 1.231 Step Time 2140000 4280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29303e+03 2.39673e+04 1.69403e+04 1.91738e+02 2.86288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31484e+04 -2.70273e+03 -1.48860e+05 5.33636e+02 -1.35922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51347e+04 -8.07873e+04 -1.19270e+04 3.03542e+02 -3.22922e+02 Constr. rmsd 3.30355e-06 DD step 2144999 vol min/aver 0.333 load imb.: force 6.3% pme mesh/force 1.188 Step Time 2145000 4290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32471e+03 2.37053e+04 1.68248e+04 1.55689e+02 2.82941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33862e+04 -1.99327e+03 -1.49242e+05 5.80912e+02 -1.36201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41289e+04 -8.20717e+04 -1.18633e+04 2.98005e+02 -1.55283e+02 Constr. rmsd 2.89000e-06 DD step 2149999 vol min/aver 0.325 load imb.: force 7.7% pme mesh/force 1.218 Step Time 2150000 4300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48250e+03 2.38329e+04 1.69585e+04 1.56779e+02 2.85605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32908e+04 -2.37542e+03 -1.49181e+05 5.58800e+02 -1.36001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51357e+04 -8.08658e+04 -1.15069e+04 3.03547e+02 -2.83956e+02 Constr. rmsd 3.23841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2154999 vol min/aver 0.311! load imb.: force 4.7% pme mesh/force 1.196 Step Time 2155000 4310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44161e+03 2.38194e+04 1.68220e+04 1.80968e+02 2.79499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29087e+04 -2.38871e+03 -1.48835e+05 5.69378e+02 -1.35504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47610e+04 -8.07428e+04 -1.14289e+04 3.01485e+02 -6.04833e+02 Constr. rmsd 3.07033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2159999 vol min/aver 0.302! load imb.: force 7.8% pme mesh/force 1.186 Step Time 2160000 4320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39804e+03 2.43090e+04 1.67884e+04 1.59926e+02 2.82837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30591e+04 -2.20515e+03 -1.48568e+05 5.81842e+02 -1.34766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45454e+04 -8.02210e+04 -1.14405e+04 3.00298e+02 -2.36666e+01 Constr. rmsd 3.08248e-06 DD step 2164999 vol min/aver 0.316 load imb.: force 7.8% pme mesh/force 1.426 Step Time 2165000 4330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33872e+03 2.43026e+04 1.69432e+04 1.56150e+02 2.87801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30706e+04 -2.02378e+03 -1.48912e+05 5.90300e+02 -1.34798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51575e+04 -7.96401e+04 -1.13118e+04 3.03668e+02 2.76220e+02 Constr. rmsd 3.28793e-06 DD step 2169999 vol min/aver 0.313 load imb.: force 32.5% pme mesh/force 1.029 Step Time 2170000 4340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39635e+03 2.41997e+04 1.67839e+04 1.76203e+02 2.80680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27302e+04 -2.07588e+03 -1.48783e+05 5.69045e+02 -1.34657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50946e+04 -7.95621e+04 -1.10971e+04 3.03321e+02 -1.59283e+02 Constr. rmsd 3.18589e-06 DD step 2174999 vol min/aver 0.306 load imb.: force 5.7% pme mesh/force 1.224 Step Time 2175000 4350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33962e+03 2.40126e+04 1.68670e+04 1.51438e+02 2.80880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35798e+04 -2.21065e+03 -1.47680e+05 5.93064e+02 -1.34698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50766e+04 -7.96216e+04 -1.11125e+04 3.03222e+02 -2.27243e+02 Constr. rmsd 3.21184e-06 DD step 2179999 vol min/aver 0.327 load imb.: force 11.0% pme mesh/force 1.198 Step Time 2180000 4360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57283e+03 2.42953e+04 1.67002e+04 1.78411e+02 2.74540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33979e+04 -1.97998e+03 -1.48992e+05 5.54658e+02 -1.35323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55870e+04 -7.97360e+04 -1.07010e+04 3.06032e+02 -3.30921e+02 Constr. rmsd 3.22011e-06 DD step 2184999 vol min/aver 0.335 load imb.: force 6.6% pme mesh/force 1.185 Step Time 2185000 4370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41623e+03 2.38716e+04 1.68122e+04 1.75252e+02 2.86577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32249e+04 -1.79894e+03 -1.49256e+05 6.13517e+02 -1.35525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60159e+04 -7.95094e+04 -1.05754e+04 3.08393e+02 1.32905e+02 Constr. rmsd 3.25952e-06 DD step 2189999 vol min/aver 0.314 load imb.: force 7.3% pme mesh/force 1.219 Step Time 2190000 4380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44570e+03 2.40322e+04 1.66872e+04 1.67132e+02 2.88898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32065e+04 -2.79574e+03 -1.48136e+05 5.77747e+02 -1.35339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48929e+04 -8.04460e+04 -1.03647e+04 3.02211e+02 -2.87509e+02 Constr. rmsd 3.03400e-06 DD step 2194999 vol min/aver 0.312 load imb.: force 6.2% pme mesh/force 1.230 Step Time 2195000 4390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28186e+03 2.39265e+04 1.68412e+04 1.63874e+02 2.87648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29424e+04 -2.30252e+03 -1.48478e+05 5.43214e+02 -1.35090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50089e+04 -8.00814e+04 -1.01162e+04 3.02849e+02 -1.52518e+01 Constr. rmsd 3.28266e-06 DD step 2199999 vol min/aver 0.347 load imb.: force 7.7% pme mesh/force 1.227 Step Time 2200000 4400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48214e+03 2.39932e+04 1.68901e+04 1.91025e+02 2.77686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32121e+04 -3.04346e+03 -1.48198e+05 5.61849e+02 -1.35558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52810e+04 -8.02775e+04 -9.93312e+03 3.04347e+02 -4.16821e+02 Constr. rmsd 3.10616e-06 DD step 2204999 vol min/aver 0.364 load imb.: force 8.7% pme mesh/force 1.239 Step Time 2205000 4410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17648e+03 2.36824e+04 1.67612e+04 1.50944e+02 2.78611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32230e+04 -2.34414e+03 -1.48634e+05 5.95746e+02 -1.36049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54208e+04 -8.06278e+04 -9.92267e+03 3.05117e+02 -3.31926e+02 Constr. rmsd 3.13794e-06 DD step 2209999 vol min/aver 0.304 load imb.: force 10.2% pme mesh/force 1.341 Step Time 2210000 4420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25823e+03 2.42014e+04 1.66332e+04 1.55116e+02 2.88706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35035e+04 -2.28562e+03 -1.48750e+05 6.17958e+02 -1.35786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47964e+04 -8.09899e+04 -9.52851e+03 3.01680e+02 2.54098e+02 Constr. rmsd 3.07326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2214999 vol min/aver 0.308! load imb.: force 10.0% pme mesh/force 1.190 Step Time 2215000 4430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35117e+03 2.38829e+04 1.69200e+04 1.55682e+02 2.82958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36061e+04 -1.81381e+03 -1.49685e+05 5.47144e+02 -1.36419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42930e+04 -8.21256e+04 -9.41580e+03 2.98908e+02 2.76654e+02 Constr. rmsd 3.05654e-06 DD step 2219999 vol min/aver 0.327 load imb.: force 11.1% pme mesh/force 1.273 Step Time 2220000 4440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43994e+03 2.39031e+04 1.69175e+04 1.85899e+02 2.87023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34004e+04 -2.00816e+03 -1.49093e+05 5.85721e+02 -1.35600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45317e+04 -8.10680e+04 -9.29608e+03 3.00223e+02 -8.98436e+01 Constr. rmsd 3.21077e-06 DD step 2224999 vol min/aver 0.332 load imb.: force 5.8% pme mesh/force 1.194 Step Time 2225000 4450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52288e+03 2.38511e+04 1.69782e+04 1.45399e+02 2.85864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37385e+04 -2.61073e+03 -1.48073e+05 5.69347e+02 -1.35496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47325e+04 -8.07638e+04 -9.09948e+03 3.01328e+02 -3.38752e+02 Constr. rmsd 3.13520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2229999 vol min/aver 0.298! load imb.: force 7.1% pme mesh/force 1.222 Step Time 2230000 4460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46793e+03 2.45523e+04 1.66878e+04 1.76343e+02 2.85815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33557e+04 -2.06833e+03 -1.48772e+05 5.70799e+02 -1.34883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49433e+04 -7.99393e+04 -9.27056e+03 3.02489e+02 -2.76003e+02 Constr. rmsd 3.34530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2234999 vol min/aver 0.307! load imb.: force 7.6% pme mesh/force 1.196 Step Time 2235000 4470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40747e+03 2.42700e+04 1.69176e+04 1.57899e+02 2.82255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35275e+04 -2.08267e+03 -1.48551e+05 5.46507e+02 -1.35039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52216e+04 -7.98171e+04 -8.76555e+03 3.04021e+02 1.73073e+02 Constr. rmsd 3.17589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2239999 vol min/aver 0.303! load imb.: force 6.8% pme mesh/force 1.175 Step Time 2240000 4480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39955e+03 2.39285e+04 1.69002e+04 1.80618e+02 2.84683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35748e+04 -2.10216e+03 -1.48732e+05 5.23131e+02 -1.35630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48186e+04 -8.08113e+04 -8.61812e+03 3.01802e+02 1.79992e+02 Constr. rmsd 2.97926e-06 DD step 2244999 vol min/aver 0.335 load imb.: force 9.9% pme mesh/force 1.113 Step Time 2245000 4490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39687e+03 2.37199e+04 1.68498e+04 1.82902e+02 2.78623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36202e+04 -2.11344e+03 -1.49381e+05 5.71504e+02 -1.36608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50775e+04 -8.15303e+04 -8.58072e+03 3.03227e+02 1.72685e+02 Constr. rmsd 3.11362e-06 DD step 2249999 vol min/aver 0.354 load imb.: force 6.1% pme mesh/force 1.210 Step Time 2250000 4500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45115e+03 2.41651e+04 1.68379e+04 1.78703e+02 2.85061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35035e+04 -2.48198e+03 -1.48041e+05 5.61696e+02 -1.34982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56607e+04 -7.93208e+04 -8.31028e+03 3.06438e+02 -3.98791e+01 Constr. rmsd 3.09368e-06 DD step 2254999 vol min/aver 0.304 load imb.: force 7.4% pme mesh/force 1.248 Step Time 2255000 4510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26483e+03 2.40360e+04 1.68778e+04 1.76609e+02 2.87615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37421e+04 -2.51451e+03 -1.48190e+05 5.72315e+02 -1.35643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58579e+04 -7.97855e+04 -8.08670e+03 3.07524e+02 1.33871e+02 Constr. rmsd 3.14146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2259999 vol min/aver 0.294! load imb.: force 6.7% pme mesh/force 1.255 Step Time 2260000 4520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28256e+03 2.39697e+04 1.66327e+04 1.56242e+02 2.82362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32789e+04 -1.98313e+03 -1.48930e+05 5.93730e+02 -1.35733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46400e+04 -8.10934e+04 -7.92848e+03 3.00818e+02 -2.03302e+01 Constr. rmsd 3.17681e-06 DD step 2264999 vol min/aver 0.295 load imb.: force 5.5% pme mesh/force 1.231 Step Time 2265000 4530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50724e+03 2.33538e+04 1.67267e+04 1.45629e+02 2.80403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34565e+04 -1.80255e+03 -1.48829e+05 5.81150e+02 -1.35970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47413e+04 -8.12286e+04 -7.84527e+03 3.01376e+02 8.33729e+01 Constr. rmsd 3.25730e-06 DD step 2269999 vol min/aver 0.315 load imb.: force 6.3% pme mesh/force 1.246 Step Time 2270000 4540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55619e+03 2.38777e+04 1.67773e+04 1.57089e+02 2.83486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36608e+04 -2.51486e+03 -1.48285e+05 6.21317e+02 -1.35636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50530e+04 -8.05828e+04 -7.65636e+03 3.03092e+02 -2.12376e+02 Constr. rmsd 3.10292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2274999 vol min/aver 0.301! load imb.: force 6.5% pme mesh/force 1.223 Step Time 2275000 4550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28766e+03 2.39677e+04 1.68484e+04 1.94063e+02 2.91412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37048e+04 -1.81892e+03 -1.48956e+05 5.56820e+02 -1.35711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46465e+04 -8.10644e+04 -7.47748e+03 3.00854e+02 6.38295e+02 Constr. rmsd 3.07093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2279999 vol min/aver 0.294! load imb.: force 7.6% pme mesh/force 1.178 Step Time 2280000 4560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26352e+03 2.41428e+04 1.66563e+04 1.25197e+02 2.82111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34988e+04 -2.25319e+03 -1.49373e+05 5.55143e+02 -1.36561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42462e+04 -8.23147e+04 -7.09061e+03 2.98650e+02 5.67506e+01 Constr. rmsd 3.04294e-06 DD step 2284999 vol min/aver 0.328 load imb.: force 8.4% pme mesh/force 1.203 Step Time 2285000 4570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21344e+03 2.37370e+04 1.69131e+04 1.52138e+02 2.89798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35819e+04 -2.35729e+03 -1.48773e+05 5.83880e+02 -1.36215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51034e+04 -8.11112e+04 -6.99795e+03 3.03370e+02 3.88052e+02 Constr. rmsd 3.26939e-06 DD step 2289999 vol min/aver 0.319 load imb.: force 5.2% pme mesh/force 1.203 Step Time 2290000 4580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29678e+03 2.40739e+04 1.67153e+04 1.83419e+02 2.76514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32797e+04 -1.63618e+03 -1.49846e+05 5.54204e+02 -1.36173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50154e+04 -8.11575e+04 -6.93007e+03 3.02885e+02 -5.50213e+01 Constr. rmsd 3.28894e-06 DD step 2294999 vol min/aver 0.326 load imb.: force 7.0% pme mesh/force 1.474 Step Time 2295000 4590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58837e+03 2.42420e+04 1.68583e+04 1.81678e+02 2.88653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38974e+04 -2.21413e+03 -1.48053e+05 5.95439e+02 -1.34812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53619e+04 -7.94502e+04 -6.90953e+03 3.04793e+02 -1.40158e+02 Constr. rmsd 3.20509e-06 DD step 2299999 vol min/aver 0.355 load imb.: force 5.1% pme mesh/force 1.216 Step Time 2300000 4600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32199e+03 2.42808e+04 1.68900e+04 1.36949e+02 2.81386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33116e+04 -2.68991e+03 -1.48494e+05 5.83314e+02 -1.35468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55413e+04 -7.99270e+04 -6.71876e+03 3.05781e+02 -2.06011e+02 Constr. rmsd 3.19482e-06 DD step 2304999 vol min/aver 0.399 load imb.: force 5.7% pme mesh/force 1.226 Step Time 2305000 4610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48960e+03 2.39935e+04 1.69178e+04 1.84306e+02 2.89152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36039e+04 -2.39547e+03 -1.48223e+05 5.59321e+02 -1.35187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47307e+04 -8.04562e+04 -6.62098e+03 3.01318e+02 2.35659e+02 Constr. rmsd 3.12798e-06 DD step 2309999 vol min/aver 0.357 load imb.: force 6.1% pme mesh/force 1.209 Step Time 2310000 4620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36167e+03 2.42714e+04 1.67792e+04 1.57909e+02 2.80480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32025e+04 -2.49287e+03 -1.48714e+05 5.76643e+02 -1.35457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53370e+04 -8.01205e+04 -6.40178e+03 3.04656e+02 -5.88699e+01 Constr. rmsd 3.23476e-06 DD step 2314999 vol min/aver 0.338 load imb.: force 7.2% pme mesh/force 1.191 Step Time 2315000 4630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30536e+03 2.38574e+04 1.69633e+04 1.79110e+02 2.82624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32158e+04 -1.84646e+03 -1.49278e+05 5.73197e+02 -1.35635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50259e+04 -8.06093e+04 -6.30083e+03 3.02943e+02 7.56061e+01 Constr. rmsd 3.17188e-06 DD step 2319999 vol min/aver 0.325 load imb.: force 6.0% pme mesh/force 1.210 Step Time 2320000 4640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24854e+03 2.35398e+04 1.65123e+04 1.99257e+02 2.83782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32931e+04 -2.20738e+03 -1.49400e+05 5.67984e+02 -1.36995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50190e+04 -8.19758e+04 -6.02309e+03 3.02905e+02 4.88661e+02 Constr. rmsd 3.24158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2324999 vol min/aver 0.297! load imb.: force 7.7% pme mesh/force 1.194 Step Time 2325000 4650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36357e+03 2.39491e+04 1.68508e+04 1.90719e+02 2.80925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33628e+04 -2.49408e+03 -1.49024e+05 5.79136e+02 -1.36138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56608e+04 -8.04776e+04 -5.76863e+03 3.06439e+02 -1.17704e+02 Constr. rmsd 3.20817e-06 DD step 2329999 vol min/aver 0.342 load imb.: force 5.6% pme mesh/force 1.221 Step Time 2330000 4660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36067e+03 2.43289e+04 1.67453e+04 1.44682e+02 2.79825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32402e+04 -2.63679e+03 -1.48604e+05 5.99157e+02 -1.35504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54722e+04 -8.00316e+04 -5.67563e+03 3.05400e+02 3.38552e+02 Constr. rmsd 3.28694e-06 DD step 2334999 vol min/aver 0.322 load imb.: force 8.2% pme mesh/force 1.208 Step Time 2335000 4670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45050e+03 2.41368e+04 1.71054e+04 1.71091e+02 2.94489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35296e+04 -2.67210e+03 -1.47582e+05 5.58154e+02 -1.34417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57843e+04 -7.86323e+04 -5.59682e+03 3.07119e+02 1.44907e+01 Constr. rmsd 3.30257e-06 DD step 2339999 vol min/aver 0.305 load imb.: force 6.0% pme mesh/force 1.261 Step Time 2340000 4680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39018e+03 2.41297e+04 1.67242e+04 1.57394e+02 2.91159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32212e+04 -1.89399e+03 -1.48949e+05 6.13425e+02 -1.35137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46368e+04 -8.05004e+04 -5.64184e+03 3.00801e+02 -1.98120e+02 Constr. rmsd 3.33284e-06 DD step 2344999 vol min/aver 0.321 load imb.: force 8.1% pme mesh/force 1.199 Step Time 2345000 4690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42876e+03 2.35982e+04 1.69767e+04 1.60346e+02 2.82592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33844e+04 -2.04580e+03 -1.48991e+05 5.54469e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51557e+04 -8.07207e+04 -5.31686e+03 3.03658e+02 3.32733e+02 Constr. rmsd 3.17509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2349999 vol min/aver 0.301! load imb.: force 8.3% pme mesh/force 1.234 Step Time 2350000 4700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20358e+03 2.42469e+04 1.69067e+04 1.74030e+02 2.87600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35671e+04 -2.22395e+03 -1.48688e+05 5.74019e+02 -1.35498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48442e+04 -8.06534e+04 -5.06734e+03 3.01942e+02 1.43982e+02 Constr. rmsd 3.10153e-06 DD step 2354999 vol min/aver 0.314 load imb.: force 5.3% pme mesh/force 1.210 Step Time 2355000 4710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24255e+03 2.39452e+04 1.66090e+04 1.77163e+02 2.90471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35536e+04 -1.63719e+03 -1.50153e+05 5.89125e+02 -1.36876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48049e+04 -8.20710e+04 -4.74091e+03 3.01726e+02 9.24177e+02 Constr. rmsd 3.29415e-06 DD step 2359999 vol min/aver 0.340 load imb.: force 4.2% pme mesh/force 1.209 Step Time 2360000 4720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19176e+03 2.44389e+04 1.68305e+04 2.02546e+02 2.80733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35985e+04 -2.82102e+03 -1.47560e+05 5.81505e+02 -1.34927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54309e+04 -7.94959e+04 -4.57195e+03 3.05173e+02 -3.72488e+01 Constr. rmsd 3.25065e-06 DD step 2364999 vol min/aver 0.313 load imb.: force 6.5% pme mesh/force 1.182 Step Time 2365000 4730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42718e+03 2.40852e+04 1.68058e+04 1.65563e+02 2.85275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34794e+04 -1.67963e+03 -1.49376e+05 6.03202e+02 -1.35595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51972e+04 -8.03980e+04 -4.49123e+03 3.03886e+02 5.35639e+02 Constr. rmsd 3.15923e-06 DD step 2369999 vol min/aver 0.318 load imb.: force 9.0% pme mesh/force 1.194 Step Time 2370000 4740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25684e+03 2.39869e+04 1.66748e+04 1.52221e+02 2.84685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33535e+04 -2.43312e+03 -1.48191e+05 5.80278e+02 -1.35479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50661e+04 -8.04132e+04 -4.54619e+03 3.03165e+02 -2.24303e+02 Constr. rmsd 3.13819e-06 DD step 2374999 vol min/aver 0.308 load imb.: force 6.2% pme mesh/force 1.218 Step Time 2375000 4750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49489e+03 2.37325e+04 1.68136e+04 1.77221e+02 2.81695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33699e+04 -1.86918e+03 -1.48438e+05 5.87895e+02 -1.35054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45193e+04 -8.05349e+04 -4.38760e+03 3.00154e+02 -2.17342e+02 Constr. rmsd 3.01399e-06 DD step 2379999 vol min/aver 0.337 load imb.: force 5.2% pme mesh/force 1.211 Step Time 2380000 4760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39533e+03 2.42027e+04 1.67784e+04 1.63437e+02 2.90786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32095e+04 -2.45641e+03 -1.48229e+05 5.52171e+02 -1.34895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54293e+04 -7.94655e+04 -4.09215e+03 3.05164e+02 3.38298e+02 Constr. rmsd 3.08590e-06 DD step 2384999 vol min/aver 0.329 load imb.: force 6.8% pme mesh/force 1.194 Step Time 2385000 4770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19626e+03 2.37218e+04 1.68435e+04 1.70053e+02 2.90817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31826e+04 -2.09548e+03 -1.48992e+05 5.63845e+02 -1.35866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50479e+04 -8.08185e+04 -4.05665e+03 3.03064e+02 2.16328e+02 Constr. rmsd 3.13885e-06 DD step 2389999 vol min/aver 0.323 load imb.: force 5.2% pme mesh/force 1.207 Step Time 2390000 4780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23668e+03 2.37294e+04 1.68038e+04 1.80207e+02 2.75798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32651e+04 -2.79992e+03 -1.48627e+05 5.73994e+02 -1.36410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47940e+04 -8.16162e+04 -3.89887e+03 3.01666e+02 -1.70074e+02 Constr. rmsd 3.21668e-06 DD step 2394999 vol min/aver 0.304 load imb.: force 6.4% pme mesh/force 1.205 Step Time 2395000 4790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49458e+03 2.38767e+04 1.68449e+04 1.54857e+02 2.94118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30857e+04 -2.30612e+03 -1.49106e+05 5.63830e+02 -1.35622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48086e+04 -8.08136e+04 -3.62188e+03 3.01747e+02 2.37189e+02 Constr. rmsd 3.12000e-06 DD step 2399999 vol min/aver 0.349 load imb.: force 7.8% pme mesh/force 1.194 Step Time 2400000 4800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49516e+03 2.38935e+04 1.66639e+04 1.59837e+02 2.92612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28656e+04 -2.37593e+03 -1.48896e+05 5.44981e+02 -1.35454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58829e+04 -7.95713e+04 -3.66254e+03 3.07661e+02 -1.70721e+02 Constr. rmsd 3.16832e-06 DD step 2404999 vol min/aver 0.325 load imb.: force 6.5% pme mesh/force 1.203 Step Time 2405000 4810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43568e+03 2.41889e+04 1.67869e+04 1.92679e+02 2.79022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33700e+04 -2.32565e+03 -1.47514e+05 5.88387e+02 -1.34227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53496e+04 -7.88776e+04 -3.52249e+03 3.04725e+02 -1.48777e+02 Constr. rmsd 3.32991e-06 DD step 2409999 vol min/aver 0.343 load imb.: force 5.2% pme mesh/force 1.182 Step Time 2410000 4820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35306e+03 2.39250e+04 1.69582e+04 1.93854e+02 2.82047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36583e+04 -2.49364e+03 -1.48377e+05 5.74336e+02 -1.35704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47940e+04 -8.09103e+04 -3.32735e+03 3.01666e+02 1.96204e+02 Constr. rmsd 3.15945e-06 DD step 2414999 vol min/aver 0.336 load imb.: force 5.3% pme mesh/force 1.240 Step Time 2415000 4830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22685e+03 2.35919e+04 1.66743e+04 1.74359e+02 2.84697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34811e+04 -1.96971e+03 -1.48953e+05 5.70932e+02 -1.36319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50131e+04 -8.13054e+04 -3.04099e+03 3.02872e+02 5.17259e+02 Constr. rmsd 3.17067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2419999 vol min/aver 0.323! load imb.: force 6.4% pme mesh/force 1.178 Step Time 2420000 4840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51324e+03 2.37850e+04 1.68184e+04 1.89793e+02 2.78954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34121e+04 -2.89299e+03 -1.48292e+05 5.61831e+02 -1.35940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40469e+04 -8.18928e+04 -2.85943e+03 2.97553e+02 -5.09086e+02 Constr. rmsd 3.22222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2424999 vol min/aver 0.304! load imb.: force 5.5% pme mesh/force 1.190 Step Time 2425000 4850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28989e+03 2.39529e+04 1.68570e+04 1.74673e+02 2.82913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32935e+04 -2.38222e+03 -1.48394e+05 5.74088e+02 -1.35392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44797e+04 -8.09128e+04 -2.72330e+03 2.99936e+02 1.41271e+01 Constr. rmsd 3.14023e-06 DD step 2429999 vol min/aver 0.324 load imb.: force 6.2% pme mesh/force 1.152 Step Time 2430000 4860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35771e+03 2.36634e+04 1.66982e+04 1.74648e+02 2.88882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28955e+04 -2.42048e+03 -1.48539e+05 5.94185e+02 -1.35478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47042e+04 -8.07738e+04 -2.76456e+03 3.01172e+02 1.86711e+02 Constr. rmsd 3.31681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2434999 vol min/aver 0.328! load imb.: force 6.3% pme mesh/force 1.161 Step Time 2435000 4870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15068e+03 2.38107e+04 1.68361e+04 2.24582e+02 2.90533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33115e+04 -2.13377e+03 -1.48136e+05 5.96334e+02 -1.35057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58188e+04 -7.92384e+04 -2.62138e+03 3.07309e+02 2.57814e+02 Constr. rmsd 3.14529e-06 DD step 2439999 vol min/aver 0.341 load imb.: force 5.6% pme mesh/force 1.190 Step Time 2440000 4880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36017e+03 2.36880e+04 1.67615e+04 1.73003e+02 2.83308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32545e+04 -2.67253e+03 -1.47691e+05 5.81365e+02 -1.35221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46645e+04 -8.05561e+04 -2.39652e+03 3.00953e+02 -3.46761e+02 Constr. rmsd 3.15784e-06 DD step 2444999 vol min/aver 0.352 load imb.: force 27.4% pme mesh/force 1.149 Step Time 2445000 4890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29686e+03 2.38585e+04 1.66851e+04 1.70855e+02 2.87824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28813e+04 -2.37052e+03 -1.48623e+05 5.76635e+02 -1.35409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50030e+04 -8.04061e+04 -2.14588e+03 3.02817e+02 -1.00797e+02 Constr. rmsd 3.16552e-06 DD step 2449999 vol min/aver 0.342 load imb.: force 7.9% pme mesh/force 1.220 Step Time 2450000 4900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36943e+03 2.38813e+04 1.68024e+04 1.68654e+02 2.86088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30865e+04 -2.38751e+03 -1.48933e+05 5.90435e+02 -1.35734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49015e+04 -8.08328e+04 -1.88558e+03 3.02258e+02 1.43936e+01 Constr. rmsd 3.17482e-06 DD step 2454999 vol min/aver 0.322 load imb.: force 5.5% pme mesh/force 1.184 Step Time 2455000 4910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40264e+03 2.34075e+04 1.68076e+04 1.87151e+02 2.91694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33885e+04 -2.47846e+03 -1.48637e+05 5.63986e+02 -1.36218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51924e+04 -8.10254e+04 -1.88624e+03 3.03860e+02 1.64130e+02 Constr. rmsd 3.22061e-06 DD step 2459999 vol min/aver 0.376 load imb.: force 4.3% pme mesh/force 1.218 Step Time 2460000 4920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65373e+03 2.39282e+04 1.67959e+04 2.13397e+02 2.81156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30094e+04 -2.08112e+03 -1.48776e+05 5.52885e+02 -1.34911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52801e+04 -7.96305e+04 -1.79470e+03 3.04342e+02 2.95566e+02 Constr. rmsd 3.33106e-06 DD step 2464999 vol min/aver 0.340 load imb.: force 5.3% pme mesh/force 1.210 Step Time 2465000 4930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54619e+03 2.44505e+04 1.66261e+04 1.69551e+02 2.70968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30648e+04 -2.28124e+03 -1.48345e+05 5.81805e+02 -1.34607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56169e+04 -7.89905e+04 -1.79718e+03 3.06197e+02 -2.26916e+02 Constr. rmsd 3.00455e-06 DD step 2469999 vol min/aver 0.351 load imb.: force 5.1% pme mesh/force 1.196 Step Time 2470000 4940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47752e+03 2.43501e+04 1.66618e+04 1.91983e+02 2.76462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30841e+04 -1.99952e+03 -1.48950e+05 5.75696e+02 -1.35012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44175e+04 -8.05946e+04 -1.37138e+03 2.99593e+02 1.89395e+02 Constr. rmsd 3.25284e-06 DD step 2474999 vol min/aver 0.377 load imb.: force 7.5% pme mesh/force 1.328 Step Time 2475000 4950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36285e+03 2.39515e+04 1.68393e+04 1.96383e+02 2.76838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30123e+04 -2.48271e+03 -1.49102e+05 5.88559e+02 -1.35890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47846e+04 -8.11055e+04 -1.21110e+03 3.01614e+02 -3.66906e+02 Constr. rmsd 3.22514e-06 DD step 2479999 vol min/aver 0.320 load imb.: force 7.6% pme mesh/force 1.289 Step Time 2480000 4960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48508e+03 2.38776e+04 1.65819e+04 1.53408e+02 2.87032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28719e+04 -2.32191e+03 -1.48538e+05 5.63203e+02 -1.35201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46454e+04 -8.05552e+04 -1.18137e+03 3.00848e+02 -1.99930e+00 Constr. rmsd 2.97763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2484999 vol min/aver 0.328! load imb.: force 5.5% pme mesh/force 1.330 Step Time 2485000 4970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32110e+03 2.38902e+04 1.64036e+04 2.04893e+02 2.88323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31065e+04 -2.38350e+03 -1.48257e+05 5.50081e+02 -1.35494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46017e+04 -8.08922e+04 -9.80617e+02 3.00608e+02 -2.54143e+02 Constr. rmsd 3.18479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2489999 vol min/aver 0.350! load imb.: force 7.8% pme mesh/force 1.136 Step Time 2490000 4980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26258e+03 2.40457e+04 1.65755e+04 1.48623e+02 2.79670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33866e+04 -2.09846e+03 -1.49814e+05 5.64569e+02 -1.36905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47013e+04 -8.22040e+04 -7.38547e+02 3.01156e+02 -7.52928e+00 Constr. rmsd 3.16875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2494999 vol min/aver 0.323! load imb.: force 7.6% pme mesh/force 1.198 Step Time 2495000 4990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23574e+03 2.38309e+04 1.68705e+04 1.99204e+02 2.80808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31003e+04 -2.64428e+03 -1.48930e+05 5.98211e+02 -1.36132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52504e+04 -8.08814e+04 -6.96242e+02 3.04179e+02 2.97563e+02 Constr. rmsd 3.11535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2499999 vol min/aver 0.325! load imb.: force 8.1% pme mesh/force 1.187 Step Time 2500000 5000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43743e+03 2.37776e+04 1.68987e+04 1.41359e+02 2.94117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33373e+04 -2.63801e+03 -1.48568e+05 5.93573e+02 -1.35754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44037e+04 -8.13499e+04 -3.91539e+02 2.99517e+02 -2.52387e+02 Constr. rmsd 3.12667e-06 DD step 2504999 vol min/aver 0.305 load imb.: force 5.5% pme mesh/force 1.328 Step Time 2505000 5010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38771e+03 2.39027e+04 1.66782e+04 1.51450e+02 2.79743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32049e+04 -1.89154e+03 -1.49792e+05 5.61343e+02 -1.36410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39200e+04 -8.24899e+04 -9.13672e+01 2.96855e+02 8.25746e+01 Constr. rmsd 2.90998e-06 DD step 2509999 vol min/aver 0.300 load imb.: force 8.3% pme mesh/force 1.174 Step Time 2510000 5020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23009e+03 2.41790e+04 1.68571e+04 1.93980e+02 2.84256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35441e+04 -2.31406e+03 -1.48183e+05 5.39291e+02 -1.35199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47100e+04 -8.04891e+04 -1.38398e+02 3.01204e+02 1.79944e+02 Constr. rmsd 3.18266e-06 DD step 2514999 vol min/aver 0.330 load imb.: force 8.5% pme mesh/force 1.255 Step Time 2515000 5030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36382e+03 2.39182e+04 1.68089e+04 1.56621e+02 2.84937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35174e+04 -2.51937e+03 -1.48386e+05 5.89808e+02 -1.35736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50918e+04 -8.06438e+04 6.12578e+01 3.03306e+02 2.97132e+01 Constr. rmsd 3.20103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2519999 vol min/aver 0.314! load imb.: force 6.6% pme mesh/force 1.243 Step Time 2520000 5040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35506e+03 2.37523e+04 1.67303e+04 1.50907e+02 2.85278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32075e+04 -2.24135e+03 -1.48330e+05 5.48749e+02 -1.35389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49491e+04 -8.04397e+04 2.17312e+02 3.02520e+02 4.49670e+02 Constr. rmsd 3.17617e-06 DD step 2524999 vol min/aver 0.330 load imb.: force 6.7% pme mesh/force 1.199 Step Time 2525000 5050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55349e+03 2.35367e+04 1.68380e+04 1.72405e+02 2.84464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33311e+04 -2.55375e+03 -1.49148e+05 5.61747e+02 -1.36526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47293e+04 -8.17966e+04 4.38445e+02 3.01310e+02 -7.01083e+01 Constr. rmsd 3.33899e-06 DD step 2529999 vol min/aver 0.318 load imb.: force 8.9% pme mesh/force 1.220 Step Time 2530000 5060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24180e+03 2.42528e+04 1.68273e+04 1.79347e+02 2.82614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34046e+04 -2.32740e+03 -1.48653e+05 5.34739e+02 -1.35523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49108e+04 -8.06123e+04 5.51055e+02 3.02309e+02 -5.93328e+01 Constr. rmsd 3.11540e-06 DD step 2534999 vol min/aver 0.336 load imb.: force 5.9% pme mesh/force 1.222 Step Time 2535000 5070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35830e+03 2.35266e+04 1.66913e+04 1.66706e+02 2.83918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34144e+04 -2.16834e+03 -1.49484e+05 5.86081e+02 -1.36898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48504e+04 -8.20479e+04 7.88570e+02 3.01977e+02 5.87800e+01 Constr. rmsd 3.16643e-06 DD step 2539999 vol min/aver 0.358 load imb.: force 8.2% pme mesh/force 1.228 Step Time 2540000 5080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47331e+03 2.39739e+04 1.67058e+04 1.82815e+02 2.85031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31310e+04 -2.60138e+03 -1.48637e+05 5.49912e+02 -1.35633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45036e+04 -8.11293e+04 1.08248e+03 3.00068e+02 -2.47075e+02 Constr. rmsd 3.24042e-06 DD step 2544999 vol min/aver 0.330 load imb.: force 6.5% pme mesh/force 1.298 Step Time 2545000 5090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16841e+03 2.39978e+04 1.67181e+04 1.87942e+02 2.93302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31050e+04 -2.04337e+03 -1.49355e+05 5.58757e+02 -1.35939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43348e+04 -8.16040e+04 1.23299e+03 2.99138e+02 3.42082e+02 Constr. rmsd 3.06890e-06 DD step 2549999 vol min/aver 0.328 load imb.: force 6.2% pme mesh/force 1.240 Step Time 2550000 5100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29287e+03 2.43379e+04 1.68627e+04 1.39820e+02 2.81460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33587e+04 -2.76729e+03 -1.48288e+05 5.51862e+02 -1.35415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45345e+04 -8.08801e+04 1.21048e+03 3.00238e+02 -3.20342e+02 Constr. rmsd 3.08060e-06 DD step 2554999 vol min/aver 0.329 load imb.: force 6.2% pme mesh/force 1.180 Step Time 2555000 5110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26471e+03 2.36783e+04 1.67671e+04 1.36961e+02 2.76701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35003e+04 -2.18030e+03 -1.49145e+05 5.61855e+02 -1.36650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48708e+04 -8.17789e+04 1.45096e+03 3.02089e+02 1.95795e+01 Constr. rmsd 3.18455e-06 DD step 2559999 vol min/aver 0.341 load imb.: force 8.8% pme mesh/force 1.181 Step Time 2560000 5120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31439e+03 2.43229e+04 1.68746e+04 1.70146e+02 2.82920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35504e+04 -3.03821e+03 -1.48109e+05 5.80781e+02 -1.35606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43567e+04 -8.12492e+04 1.63502e+03 2.99259e+02 -4.36405e+02 Constr. rmsd 3.17063e-06 DD step 2564999 vol min/aver 0.370 load imb.: force 8.2% pme mesh/force 1.183 Step Time 2565000 5130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23004e+03 2.37544e+04 1.68637e+04 1.88740e+02 2.80294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31857e+04 -2.33778e+03 -1.49469e+05 5.79438e+02 -1.36573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49899e+04 -8.15834e+04 1.91588e+03 3.02745e+02 3.16083e+02 Constr. rmsd 3.14863e-06 DD step 2569999 vol min/aver 0.301 load imb.: force 6.0% pme mesh/force 1.203 Step Time 2570000 5140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40784e+03 2.35741e+04 1.68844e+04 1.81692e+02 2.84022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32219e+04 -2.42356e+03 -1.49033e+05 5.31464e+02 -1.36258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49414e+04 -8.13171e+04 1.62119e+03 3.02478e+02 -4.20975e+02 Constr. rmsd 3.19129e-06 DD step 2574999 vol min/aver 0.318 load imb.: force 8.8% pme mesh/force 1.218 Step Time 2575000 5150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31622e+03 2.43734e+04 1.66793e+04 1.75483e+02 2.76020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33484e+04 -2.62653e+03 -1.48561e+05 5.93661e+02 -1.35637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45099e+04 -8.11275e+04 1.96223e+03 3.00102e+02 -7.22153e+02 Constr. rmsd 3.24856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2579999 vol min/aver 0.294! load imb.: force 6.2% pme mesh/force 1.235 Step Time 2580000 5160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24575e+03 2.41961e+04 1.66760e+04 1.85289e+02 2.88657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28164e+04 -1.97004e+03 -1.49049e+05 5.87255e+02 -1.35059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48320e+04 -8.02265e+04 2.14694e+03 3.01876e+02 -2.58203e+02 Constr. rmsd 3.19762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2584999 vol min/aver 0.294! load imb.: force 6.2% pme mesh/force 1.243 Step Time 2585000 5170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41820e+03 2.41368e+04 1.66638e+04 1.66972e+02 2.81365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31110e+04 -2.44072e+03 -1.49062e+05 5.92120e+02 -1.35822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45464e+04 -8.12757e+04 2.20060e+03 3.00303e+02 -1.86889e+02 Constr. rmsd 3.12835e-06 DD step 2589999 vol min/aver 0.304 load imb.: force 5.6% pme mesh/force 1.194 Step Time 2590000 5180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51137e+03 2.34997e+04 1.67360e+04 1.76794e+02 2.88889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29211e+04 -1.94002e+03 -1.49832e+05 5.67599e+02 -1.36313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55103e+04 -8.08024e+04 2.36205e+03 3.05610e+02 3.83817e+02 Constr. rmsd 3.23459e-06 DD step 2594999 vol min/aver 0.336 load imb.: force 6.0% pme mesh/force 1.187 Step Time 2595000 5190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49635e+03 2.38865e+04 1.65652e+04 1.68911e+02 2.74233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29818e+04 -1.69646e+03 -1.49341e+05 5.70837e+02 -1.35589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51709e+04 -8.04179e+04 2.25462e+03 3.03741e+02 -4.04248e+02 Constr. rmsd 3.17570e-06 DD step 2599999 vol min/aver 0.327 load imb.: force 6.8% pme mesh/force 1.176 Step Time 2600000 5200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24958e+03 2.40173e+04 1.67976e+04 1.75090e+02 2.81548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31868e+04 -2.35044e+03 -1.48555e+05 5.56237e+02 -1.35481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58395e+04 -7.96410e+04 2.75382e+03 3.07422e+02 1.34875e+02 Constr. rmsd 3.11223e-06 DD step 2604999 vol min/aver 0.329 load imb.: force 9.7% pme mesh/force 1.182 Step Time 2605000 5210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19787e+03 2.37214e+04 1.66986e+04 1.52346e+02 2.80447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30151e+04 -1.89208e+03 -1.49461e+05 5.73537e+02 -1.36220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47975e+04 -8.14228e+04 3.01780e+03 3.01685e+02 8.12766e+01 Constr. rmsd 3.13529e-06 DD step 2609999 vol min/aver 0.326 load imb.: force 8.0% pme mesh/force 1.249 Step Time 2610000 5220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35823e+03 2.40759e+04 1.68219e+04 1.64548e+02 2.83783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30786e+04 -2.10476e+03 -1.49524e+05 5.46456e+02 -1.35903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47082e+04 -8.11943e+04 3.08311e+03 3.01194e+02 -2.85696e+01 Constr. rmsd 3.11136e-06 DD step 2614999 vol min/aver 0.334 load imb.: force 6.4% pme mesh/force 1.218 Step Time 2615000 5230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41617e+03 2.39109e+04 1.65852e+04 1.24840e+02 2.67371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31794e+04 -3.40701e+03 -1.48006e+05 5.52439e+02 -1.36329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54283e+04 -8.09008e+04 3.01723e+03 3.05159e+02 -1.16791e+03 Constr. rmsd 3.21831e-06 DD step 2619999 vol min/aver 0.327 load imb.: force 9.2% pme mesh/force 1.212 Step Time 2620000 5240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40471e+03 2.38309e+04 1.67142e+04 1.71800e+02 2.70014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33580e+04 -2.08279e+03 -1.48954e+05 5.86730e+02 -1.35986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47636e+04 -8.12224e+04 3.10700e+03 3.01499e+02 -1.55284e+02 Constr. rmsd 3.19549e-06 DD step 2624999 vol min/aver 0.398 load imb.: force 5.9% pme mesh/force 1.213 Step Time 2625000 5250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36942e+03 2.41814e+04 1.68421e+04 1.53973e+02 2.83519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31061e+04 -2.62205e+03 -1.48401e+05 5.90158e+02 -1.35157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51394e+04 -8.00172e+04 3.42144e+03 3.03568e+02 -2.23318e+02 Constr. rmsd 3.19531e-06 DD step 2629999 vol min/aver 0.362 load imb.: force 7.4% pme mesh/force 1.226 Step Time 2630000 5260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40056e+03 2.42688e+04 1.66904e+04 1.70228e+02 2.83944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28373e+04 -2.19915e+03 -1.48953e+05 5.73254e+02 -1.35047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54290e+04 -7.96177e+04 3.69155e+03 3.05162e+02 -5.28356e+01 Constr. rmsd 3.11708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2634999 vol min/aver 0.304! load imb.: force 5.4% pme mesh/force 1.230 Step Time 2635000 5270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53139e+03 2.42224e+04 1.68578e+04 1.36830e+02 2.97674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31001e+04 -2.65743e+03 -1.47342e+05 6.20323e+02 -1.33754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54935e+04 -7.82603e+04 3.54247e+03 3.05517e+02 -2.81757e+02 Constr. rmsd 3.26211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2639999 vol min/aver 0.290! load imb.: force 7.0% pme mesh/force 1.257 Step Time 2640000 5280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44044e+03 2.45896e+04 1.67478e+04 1.98856e+02 2.74724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31008e+04 -1.88475e+03 -1.49015e+05 5.60704e+02 -1.34716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55661e+04 -7.91502e+04 3.73636e+03 3.05917e+02 4.78601e+02 Constr. rmsd 3.27732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2644999 vol min/aver 0.291! load imb.: force 5.6% pme mesh/force 1.244 Step Time 2645000 5290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31479e+03 2.37799e+04 1.69099e+04 1.66185e+02 2.93329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30691e+04 -2.61254e+03 -1.49070e+05 5.44430e+02 -1.36103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53916e+04 -8.07111e+04 4.04694e+03 3.04956e+02 -2.06937e+02 Constr. rmsd 3.12987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2649999 vol min/aver 0.304! load imb.: force 8.8% pme mesh/force 1.276 Step Time 2650000 5300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47721e+03 2.37711e+04 1.66392e+04 1.51235e+02 2.86653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30485e+04 -2.32712e+03 -1.49994e+05 6.01752e+02 -1.36863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43568e+04 -8.25061e+04 4.14934e+03 2.99259e+02 1.45787e+02 Constr. rmsd 3.14835e-06 DD step 2654999 vol min/aver 0.339 load imb.: force 8.2% pme mesh/force 1.177 Step Time 2655000 5310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15609e+03 2.38945e+04 1.67023e+04 1.68684e+02 2.92826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30020e+04 -2.62179e+03 -1.48914e+05 5.82783e+02 -1.36105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45843e+04 -8.15209e+04 4.43216e+03 3.00512e+02 -1.88919e+02 Constr. rmsd 2.91183e-06 DD step 2659999 vol min/aver 0.368 load imb.: force 9.2% pme mesh/force 1.220 Step Time 2660000 5320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37146e+03 2.40322e+04 1.67871e+04 1.26851e+02 2.86691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31108e+04 -2.34087e+03 -1.49037e+05 6.07609e+02 -1.35696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47270e+04 -8.09690e+04 4.56976e+03 3.01298e+02 3.03718e+02 Constr. rmsd 3.03066e-06 DD step 2664999 vol min/aver 0.356 load imb.: force 6.7% pme mesh/force 1.200 Step Time 2665000 5330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26085e+03 2.37469e+04 1.67172e+04 1.78443e+02 2.84726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30930e+04 -2.30155e+03 -1.49580e+05 5.39453e+02 -1.36685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43691e+04 -8.23155e+04 4.61555e+03 2.99327e+02 1.43213e+02 Constr. rmsd 3.20399e-06 DD step 2669999 vol min/aver 0.327 load imb.: force 8.5% pme mesh/force 1.360 Step Time 2670000 5340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31170e+03 2.39500e+04 1.65947e+04 2.13242e+02 2.78999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29229e+04 -1.53808e+03 -1.50309e+05 5.79578e+02 -1.36330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52395e+04 -8.10907e+04 4.75048e+03 3.04119e+02 3.24810e+01 Constr. rmsd 3.21072e-06 DD step 2674999 vol min/aver 0.357 load imb.: force 6.4% pme mesh/force 1.208 Step Time 2675000 5350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41863e+03 2.39620e+04 1.63698e+04 1.76165e+02 2.80560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28766e+04 -2.33576e+03 -1.49433e+05 5.30551e+02 -1.36382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52353e+04 -8.11470e+04 5.24938e+03 3.04096e+02 -1.28034e+02 Constr. rmsd 3.17955e-06 DD step 2679999 vol min/aver 0.338 load imb.: force 6.4% pme mesh/force 1.265 Step Time 2680000 5360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24064e+03 2.41201e+04 1.64565e+04 1.85398e+02 2.83985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32836e+04 -2.45804e+03 -1.49465e+05 5.26852e+02 -1.36838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50865e+04 -8.17512e+04 5.65858e+03 3.03277e+02 -1.45660e+02 Constr. rmsd 3.31343e-06 DD step 2684999 vol min/aver 0.330 load imb.: force 10.9% pme mesh/force 1.183 Step Time 2685000 5370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16775e+03 2.41267e+04 1.67942e+04 1.69629e+02 2.78426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30927e+04 -3.28310e+03 -1.48722e+05 5.89787e+02 -1.36465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48346e+04 -8.16305e+04 5.53938e+03 3.01890e+02 -5.57455e+02 Constr. rmsd 3.04062e-06 DD step 2689999 vol min/aver 0.378 load imb.: force 5.7% pme mesh/force 1.196 Step Time 2690000 5380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27893e+03 2.38349e+04 1.67882e+04 1.94720e+02 2.81390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33576e+04 -2.00945e+03 -1.49982e+05 5.47336e+02 -1.36891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50902e+04 -8.18007e+04 5.65802e+03 3.03297e+02 -3.86054e+02 Constr. rmsd 3.03638e-06 DD step 2694999 vol min/aver 0.366 load imb.: force 4.1% pme mesh/force 1.192 Step Time 2695000 5390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33476e+03 2.39557e+04 1.67420e+04 1.86989e+02 2.77430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35474e+04 -2.16041e+03 -1.48803e+05 5.39493e+02 -1.35978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50496e+04 -8.09279e+04 5.76168e+03 3.03074e+02 -4.11881e+02 Constr. rmsd 3.11273e-06 DD step 2699999 vol min/aver 0.357 load imb.: force 6.1% pme mesh/force 1.157 Step Time 2700000 5400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29489e+03 2.44118e+04 1.68493e+04 2.03606e+02 2.78831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32024e+04 -2.49492e+03 -1.48600e+05 5.47142e+02 -1.35202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49718e+04 -8.02304e+04 5.83166e+03 3.02645e+02 -5.11405e+02 Constr. rmsd 3.07918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2704999 vol min/aver 0.328! load imb.: force 9.8% pme mesh/force 1.197 Step Time 2705000 5410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31796e+03 2.41192e+04 1.68540e+04 1.76347e+02 2.87227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34699e+04 -2.48202e+03 -1.48599e+05 5.71036e+02 -1.35640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49276e+04 -8.07122e+04 6.01316e+03 3.02402e+02 1.47721e+02 Constr. rmsd 3.18363e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2709999 vol min/aver 0.477! load imb.: force 7.4% pme mesh/force 1.257 Step Time 2710000 5420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56736e+03 2.40516e+04 1.67430e+04 1.70162e+02 2.83772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33162e+04 -2.64817e+03 -1.49214e+05 5.50089e+02 -1.36259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52614e+04 -8.09974e+04 6.06710e+03 3.04240e+02 -4.10288e+02 Constr. rmsd 3.16062e-06 DD step 2714999 vol min/aver 0.349 load imb.: force 7.5% pme mesh/force 1.214 Step Time 2715000 5430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36499e+03 2.42776e+04 1.67338e+04 1.55251e+02 2.80313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31328e+04 -2.74040e+03 -1.49015e+05 5.70027e+02 -1.35984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49336e+04 -8.10501e+04 6.49261e+03 3.02435e+02 -1.07396e+02 Constr. rmsd 3.08112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2719999 vol min/aver 0.326! load imb.: force 7.6% pme mesh/force 1.177 Step Time 2720000 5440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52829e+03 2.37078e+04 1.67804e+04 1.89800e+02 2.84522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29929e+04 -2.50640e+03 -1.49324e+05 5.53254e+02 -1.36218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50036e+04 -8.12148e+04 6.65819e+03 3.02820e+02 -1.83345e+02 Constr. rmsd 3.15311e-06 DD step 2724999 vol min/aver 0.332 load imb.: force 4.2% pme mesh/force 1.234 Step Time 2725000 5450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46089e+03 2.42439e+04 1.67670e+04 2.08082e+02 2.90921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29945e+04 -1.71197e+03 -1.49625e+05 6.00589e+02 -1.35142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57194e+04 -7.94223e+04 6.77773e+03 3.06761e+02 3.65528e+02 Constr. rmsd 3.12073e-06 DD step 2729999 vol min/aver 0.340 load imb.: force 8.6% pme mesh/force 1.211 Step Time 2730000 5460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44554e+03 2.41548e+04 1.68858e+04 1.74108e+02 2.78982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31969e+04 -2.45680e+03 -1.49472e+05 5.76883e+02 -1.36099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48997e+04 -8.11995e+04 6.96759e+03 3.02248e+02 -4.90754e+02 Constr. rmsd 3.24277e-06 DD step 2734999 vol min/aver 0.295 load imb.: force 7.7% pme mesh/force 1.431 Step Time 2735000 5470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33205e+03 2.38464e+04 1.67465e+04 1.73285e+02 2.84828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35066e+04 -2.60557e+03 -1.49088e+05 5.53997e+02 -1.36700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52443e+04 -8.14552e+04 7.10813e+03 3.04146e+02 2.63958e+02 Constr. rmsd 3.18713e-06 DD step 2739999 vol min/aver 0.303 load imb.: force 7.9% pme mesh/force 1.182 Step Time 2740000 5480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53748e+03 2.39537e+04 1.66477e+04 1.94241e+02 2.84279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35233e+04 -2.24168e+03 -1.48626e+05 5.62723e+02 -1.35652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49076e+04 -8.07445e+04 6.98534e+03 3.02292e+02 2.80424e+02 Constr. rmsd 3.35069e-06 DD step 2744999 vol min/aver 0.324 load imb.: force 4.7% pme mesh/force 1.263 Step Time 2745000 5490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55708e+03 2.42974e+04 1.68428e+04 1.93164e+02 2.81438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35380e+04 -3.18108e+03 -1.48150e+05 5.65414e+02 -1.35599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50311e+04 -8.05680e+04 7.50878e+03 3.02971e+02 -4.42000e+01 Constr. rmsd 3.11407e-06 DD step 2749999 vol min/aver 0.402 load imb.: force 5.5% pme mesh/force 1.203 Step Time 2750000 5500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44355e+03 2.43432e+04 1.70804e+04 2.12221e+02 2.88453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32868e+04 -2.68230e+03 -1.47274e+05 5.61590e+02 -1.33717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53731e+04 -7.83443e+04 7.50542e+03 3.04855e+02 5.58921e+02 Constr. rmsd 3.28850e-06 DD step 2754999 vol min/aver 0.316 load imb.: force 6.0% pme mesh/force 1.144 Step Time 2755000 5510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35231e+03 2.41674e+04 1.67623e+04 1.49088e+02 2.88801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33314e+04 -2.63892e+03 -1.48458e+05 5.93130e+02 -1.35516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53696e+04 -8.01460e+04 7.81877e+03 3.04835e+02 1.18946e+02 Constr. rmsd 3.09491e-06 DD step 2759999 vol min/aver 0.352 load imb.: force 7.5% pme mesh/force 1.197 Step Time 2760000 5520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32611e+03 2.41269e+04 1.70066e+04 1.46662e+02 2.84601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34813e+04 -2.10662e+03 -1.48554e+05 5.97616e+02 -1.35092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53010e+04 -7.97909e+04 7.97061e+03 3.04457e+02 -2.29061e+02 Constr. rmsd 3.31285e-06 DD step 2764999 vol min/aver 0.413 load imb.: force 7.9% pme mesh/force 1.221 Step Time 2765000 5530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51456e+03 2.38047e+04 1.69547e+04 1.63596e+02 2.86708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32428e+04 -2.20865e+03 -1.49005e+05 5.43420e+02 -1.35608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51175e+04 -8.04909e+04 7.98323e+03 3.03448e+02 3.27233e+02 Constr. rmsd 3.27871e-06 DD step 2769999 vol min/aver 0.324 load imb.: force 7.6% pme mesh/force 1.211 Step Time 2770000 5540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44744e+03 2.42501e+04 1.70180e+04 1.48327e+02 2.75882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32852e+04 -2.52831e+03 -1.48421e+05 5.58269e+02 -1.35054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54632e+04 -7.95904e+04 8.11888e+03 3.05351e+02 -2.30538e+02 Constr. rmsd 3.21333e-06 DD step 2774999 vol min/aver 0.369 load imb.: force 5.6% pme mesh/force 1.242 Step Time 2775000 5550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35656e+03 2.38041e+04 1.68286e+04 2.19309e+02 2.98849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30354e+04 -3.08080e+03 -1.48540e+05 5.90223e+02 -1.35869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47706e+04 -8.10986e+04 8.20434e+03 3.01538e+02 1.40790e+02 Constr. rmsd 3.22982e-06 DD step 2779999 vol min/aver 0.357 load imb.: force 5.0% pme mesh/force 1.233 Step Time 2780000 5560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26314e+03 2.41119e+04 1.68073e+04 1.70208e+02 2.81984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34654e+04 -2.15533e+03 -1.49383e+05 6.02700e+02 -1.36228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46803e+04 -8.15479e+04 8.47364e+03 3.01041e+02 5.02205e+02 Constr. rmsd 3.24081e-06 DD step 2784999 vol min/aver 0.383 load imb.: force 5.7% pme mesh/force 1.235 Step Time 2785000 5570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43218e+03 2.38535e+04 1.69099e+04 1.85865e+02 2.73666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37923e+04 -2.75538e+03 -1.48241e+05 6.07933e+02 -1.36063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52154e+04 -8.08475e+04 8.69300e+03 3.03986e+02 -3.26021e+02 Constr. rmsd 3.18302e-06 DD step 2789999 vol min/aver 0.318 load imb.: force 5.9% pme mesh/force 1.151 Step Time 2790000 5580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30053e+03 2.36885e+04 1.66410e+04 2.01682e+02 2.83702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32027e+04 -2.16775e+03 -1.49079e+05 6.02126e+02 -1.36179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46137e+04 -8.15650e+04 8.74312e+03 3.00674e+02 2.39744e+02 Constr. rmsd 3.21938e-06 DD step 2794999 vol min/aver 0.338 load imb.: force 6.0% pme mesh/force 1.178 Step Time 2795000 5590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23602e+03 2.37755e+04 1.71534e+04 1.56903e+02 2.84983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35054e+04 -1.54801e+03 -1.49303e+05 5.59231e+02 -1.35625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51503e+04 -8.04748e+04 8.87486e+03 3.03628e+02 6.98339e+01 Constr. rmsd 3.18618e-06 DD step 2799999 vol min/aver 0.368 load imb.: force 6.6% pme mesh/force 1.426 Step Time 2800000 5600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32680e+03 2.35853e+04 1.68151e+04 1.90290e+02 2.82405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35948e+04 -1.60631e+03 -1.49191e+05 5.73640e+02 -1.36077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51902e+04 -8.08864e+04 8.96041e+03 3.03847e+02 -4.02330e+01 Constr. rmsd 3.18360e-06 DD step 2804999 vol min/aver 0.398 load imb.: force 4.3% pme mesh/force 1.256 Step Time 2805000 5610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37676e+03 2.37671e+04 1.68419e+04 1.28769e+02 2.86045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36126e+04 -2.34867e+03 -1.48362e+05 5.69215e+02 -1.35779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52615e+04 -8.05175e+04 9.16203e+03 3.04240e+02 -3.15230e+02 Constr. rmsd 3.11068e-06 DD step 2809999 vol min/aver 0.351 load imb.: force 9.8% pme mesh/force 1.195 Step Time 2810000 5620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35593e+03 2.40439e+04 1.70531e+04 1.57959e+02 2.81458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33963e+04 -2.39281e+03 -1.48510e+05 5.44837e+02 -1.35329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47156e+04 -8.06137e+04 9.28373e+03 3.01234e+02 1.62770e+02 Constr. rmsd 3.14272e-06 DD step 2814999 vol min/aver 0.350 load imb.: force 5.2% pme mesh/force 1.206 Step Time 2815000 5630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46533e+03 2.40723e+04 1.70758e+04 1.75574e+02 2.72988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35246e+04 -2.37854e+03 -1.48542e+05 5.55147e+02 -1.35371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56924e+04 -7.96782e+04 9.50280e+03 3.06612e+02 1.16237e+02 Constr. rmsd 3.29726e-06 DD step 2819999 vol min/aver 0.336 load imb.: force 8.6% pme mesh/force 1.155 Step Time 2820000 5640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39016e+03 2.38021e+04 1.69332e+04 1.69893e+02 2.88857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32338e+04 -2.65238e+03 -1.48724e+05 5.46851e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49484e+04 -8.09308e+04 9.67130e+03 3.02516e+02 -2.35616e+02 Constr. rmsd 3.09258e-06 DD step 2824999 vol min/aver 0.395 load imb.: force 6.0% pme mesh/force 1.198 Step Time 2825000 5650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41059e+03 2.41130e+04 1.70325e+04 1.87824e+02 2.93135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34413e+04 -2.14824e+03 -1.48096e+05 5.79769e+02 -1.34430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50226e+04 -7.94076e+04 9.79130e+03 3.02925e+02 3.46858e+02 Constr. rmsd 3.22281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2829999 vol min/aver 0.325! load imb.: force 7.4% pme mesh/force 1.222 Step Time 2830000 5660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19965e+03 2.37841e+04 1.68030e+04 1.55805e+02 2.83006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35100e+04 -2.32409e+03 -1.48666e+05 5.52740e+02 -1.36174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42828e+04 -8.18915e+04 9.79625e+03 2.98852e+02 -1.42876e+02 Constr. rmsd 3.19551e-06 DD step 2834999 vol min/aver 0.340 load imb.: force 8.0% pme mesh/force 1.238 Step Time 2835000 5670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54555e+03 2.43353e+04 1.68384e+04 1.82141e+02 2.85405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35291e+04 -2.50849e+03 -1.48063e+05 6.01794e+02 -1.34743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50643e+04 -7.96785e+04 9.96218e+03 3.03155e+02 -4.47755e+02 Constr. rmsd 3.14344e-06 DD step 2839999 vol min/aver 0.324 load imb.: force 5.4% pme mesh/force 1.211 Step Time 2840000 5680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29382e+03 2.41991e+04 1.69830e+04 1.83856e+02 2.95117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31478e+04 -2.57787e+03 -1.48996e+05 5.49926e+02 -1.35561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50642e+04 -8.04970e+04 1.03189e+04 3.03154e+02 4.05458e+02 Constr. rmsd 3.11510e-06 DD step 2844999 vol min/aver 0.382 load imb.: force 5.7% pme mesh/force 1.241 Step Time 2845000 5690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44985e+03 2.39728e+04 1.69824e+04 1.62564e+02 2.86185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33165e+04 -2.04874e+03 -1.49314e+05 5.79570e+02 -1.35671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50176e+04 -8.06529e+04 1.04079e+04 3.02898e+02 -1.31506e+02 Constr. rmsd 3.15135e-06 DD step 2849999 vol min/aver 0.337 load imb.: force 5.3% pme mesh/force 1.223 Step Time 2850000 5700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40682e+03 2.37220e+04 1.67918e+04 1.78514e+02 2.89601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33502e+04 -2.99069e+03 -1.48046e+05 6.18169e+02 -1.35774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48804e+04 -8.08934e+04 1.07241e+04 3.02142e+02 3.10420e+02 Constr. rmsd 3.12623e-06 DD step 2854999 vol min/aver 0.330 load imb.: force 6.9% pme mesh/force 1.221 Step Time 2855000 5710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36230e+03 2.42143e+04 1.68778e+04 1.59633e+02 2.75835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34113e+04 -2.16636e+03 -1.49000e+05 5.45060e+02 -1.35661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51381e+04 -8.05226e+04 1.07390e+04 3.03561e+02 -2.51501e+02 Constr. rmsd 3.14654e-06 DD step 2859999 vol min/aver 0.341 load imb.: force 6.1% pme mesh/force 1.184 Step Time 2860000 5720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29496e+03 2.41124e+04 1.66286e+04 1.69506e+02 2.79204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33599e+04 -2.51523e+03 -1.48744e+05 5.95674e+02 -1.36026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52882e+04 -8.07377e+04 1.09162e+04 3.04387e+02 -2.27056e+02 Constr. rmsd 3.26359e-06 DD step 2864999 vol min/aver 0.329 load imb.: force 10.1% pme mesh/force 1.173 Step Time 2865000 5730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29633e+03 2.38880e+04 1.66849e+04 1.43199e+02 2.71823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34250e+04 -2.32203e+03 -1.49747e+05 5.87025e+02 -1.37176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51885e+04 -8.19879e+04 1.11828e+04 3.03838e+02 -2.11108e+02 Constr. rmsd 3.14458e-06 DD step 2869999 vol min/aver 0.327 load imb.: force 6.7% pme mesh/force 1.202 Step Time 2870000 5740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24140e+03 2.41225e+04 1.68129e+04 1.56847e+02 2.85490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30397e+04 -2.51883e+03 -1.49060e+05 5.86468e+02 -1.35843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46218e+04 -8.12217e+04 1.13101e+04 3.00718e+02 -2.35112e+02 Constr. rmsd 3.13640e-06 DD step 2874999 vol min/aver 0.371 load imb.: force 7.4% pme mesh/force 1.204 Step Time 2875000 5750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22966e+03 2.39859e+04 1.66590e+04 1.57210e+02 2.79359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30706e+04 -1.52189e+03 -1.49760e+05 5.97130e+02 -1.35930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48231e+04 -8.11071e+04 1.10318e+04 3.01827e+02 6.41223e+02 Constr. rmsd 3.24793e-06 DD step 2879999 vol min/aver 0.414 load imb.: force 8.8% pme mesh/force 1.208 Step Time 2880000 5760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43475e+03 2.42972e+04 1.67672e+04 1.74105e+02 2.83503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31326e+04 -2.21799e+03 -1.49130e+05 5.68678e+02 -1.35404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53511e+04 -8.00526e+04 1.15139e+04 3.04733e+02 9.10952e+01 Constr. rmsd 3.22427e-06 DD step 2884999 vol min/aver 0.337 load imb.: force 4.6% pme mesh/force 1.232 Step Time 2885000 5770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22037e+03 2.38337e+04 1.68199e+04 1.40666e+02 2.88364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31681e+04 -2.64454e+03 -1.48657e+05 5.36253e+02 -1.36035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52868e+04 -8.07483e+04 1.17748e+04 3.04380e+02 4.27656e+02 Constr. rmsd 3.24321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2889999 vol min/aver 0.314! load imb.: force 8.5% pme mesh/force 1.198 Step Time 2890000 5780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19798e+03 2.37719e+04 1.67068e+04 1.93341e+02 2.85875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30869e+04 -3.03281e+03 -1.48219e+05 5.40416e+02 -1.36069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50016e+04 -8.10678e+04 1.19654e+04 3.02809e+02 3.86958e+02 Constr. rmsd 3.29240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2894999 vol min/aver 0.300! load imb.: force 7.7% pme mesh/force 1.181 Step Time 2895000 5790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22660e+03 2.39662e+04 1.70302e+04 1.78430e+02 2.81816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32577e+04 -2.34923e+03 -1.48143e+05 5.49686e+02 -1.34981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56163e+04 -7.93642e+04 1.18752e+04 3.06194e+02 -4.34374e+02 Constr. rmsd 3.31388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2899999 vol min/aver 0.300! load imb.: force 9.6% pme mesh/force 1.206 Step Time 2900000 5800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41809e+03 2.42675e+04 1.69464e+04 1.87533e+02 2.84911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35687e+04 -2.64946e+03 -1.47615e+05 6.19299e+02 -1.34546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61960e+04 -7.83496e+04 1.21296e+04 3.09385e+02 4.92001e+02 Constr. rmsd 3.50816e-06 DD step 2904999 vol min/aver 0.310 load imb.: force 5.9% pme mesh/force 1.247 Step Time 2905000 5810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24948e+03 2.41810e+04 1.69426e+04 1.89575e+02 2.91525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32823e+04 -2.05133e+03 -1.48782e+05 5.61921e+02 -1.35076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53478e+04 -7.97279e+04 1.21144e+04 3.04715e+02 2.17274e+02 Constr. rmsd 3.14871e-06 DD step 2909999 vol min/aver 0.347 load imb.: force 6.4% pme mesh/force 1.194 Step Time 2910000 5820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36473e+03 2.36877e+04 1.69598e+04 1.73519e+02 2.83475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39380e+04 -2.05918e+03 -1.48234e+05 5.99212e+02 -1.35611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43478e+04 -8.12637e+04 1.22043e+04 2.99210e+02 -5.94793e+01 Constr. rmsd 3.43740e-06 DD step 2914999 vol min/aver 0.315 load imb.: force 4.8% pme mesh/force 1.204 Step Time 2915000 5830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25030e+03 2.42804e+04 1.70506e+04 1.74488e+02 2.79260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36812e+04 -2.58357e+03 -1.47636e+05 6.12454e+02 -1.34740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58779e+04 -7.88617e+04 1.22417e+04 3.07634e+02 1.45008e+02 Constr. rmsd 3.24290e-06 DD step 2919999 vol min/aver 0.332 load imb.: force 7.3% pme mesh/force 1.188 Step Time 2920000 5840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35448e+03 2.39967e+04 1.70513e+04 1.69359e+02 2.79011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33915e+04 -2.74075e+03 -1.47408e+05 5.37095e+02 -1.34641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55952e+04 -7.90463e+04 1.26400e+04 3.06077e+02 -2.41460e+02 Constr. rmsd 3.31329e-06 DD step 2924999 vol min/aver 0.341 load imb.: force 5.2% pme mesh/force 1.220 Step Time 2925000 5850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31755e+03 2.42305e+04 1.67792e+04 1.57641e+02 2.79198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37795e+04 -2.60335e+03 -1.47845e+05 5.72941e+02 -1.35378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49114e+04 -8.04661e+04 1.27380e+04 3.02313e+02 2.86795e+02 Constr. rmsd 3.29439e-06 DD step 2929999 vol min/aver 0.330 load imb.: force 10.2% pme mesh/force 1.211 Step Time 2930000 5860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07404e+03 2.41665e+04 1.69309e+04 2.14544e+02 2.92993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39846e+04 -2.31548e+03 -1.48220e+05 5.83283e+02 -1.35621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48109e+04 -8.08104e+04 1.28651e+04 3.01759e+02 5.37553e+02 Constr. rmsd 2.95321e-06 DD step 2934999 vol min/aver 0.355 load imb.: force 6.7% pme mesh/force 1.232 Step Time 2935000 5870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28475e+03 2.42703e+04 1.68862e+04 1.75219e+02 2.70414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36279e+04 -2.50711e+03 -1.48461e+05 5.78959e+02 -1.35696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51296e+04 -8.05666e+04 1.31366e+04 3.03514e+02 -1.56046e+02 Constr. rmsd 3.24871e-06 DD step 2939999 vol min/aver 0.344 load imb.: force 9.3% pme mesh/force 1.247 Step Time 2940000 5880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41171e+03 2.37461e+04 1.70150e+04 1.75174e+02 2.84372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38342e+04 -2.17787e+03 -1.48333e+05 5.78520e+02 -1.35575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52868e+04 -8.02884e+04 1.31885e+04 3.04379e+02 1.51364e+02 Constr. rmsd 3.11327e-06 DD step 2944999 vol min/aver 0.337 load imb.: force 6.8% pme mesh/force 1.224 Step Time 2945000 5890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39480e+03 2.43714e+04 1.70764e+04 1.95734e+02 2.75599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36422e+04 -1.97760e+03 -1.48495e+05 6.05296e+02 -1.34715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57110e+04 -7.90039e+04 1.34657e+04 3.06715e+02 4.43624e+02 Constr. rmsd 3.27106e-06 DD step 2949999 vol min/aver 0.372 load imb.: force 6.9% pme mesh/force 1.199 Step Time 2950000 5900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40785e+03 2.39746e+04 1.68511e+04 1.73103e+02 2.79057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37880e+04 -2.87051e+03 -1.47941e+05 5.70818e+02 -1.35832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45479e+04 -8.12839e+04 1.36507e+04 3.00311e+02 -1.44204e+01 Constr. rmsd 3.09754e-06 DD step 2954999 vol min/aver 0.335 load imb.: force 8.4% pme mesh/force 1.167 Step Time 2955000 5910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53709e+03 2.38524e+04 1.69835e+04 1.45943e+02 2.79717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37558e+04 -1.57148e+03 -1.49023e+05 5.87088e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56118e+04 -7.98353e+04 1.37498e+04 3.06168e+02 -1.07665e+02 Constr. rmsd 3.22368e-06 DD step 2959999 vol min/aver 0.361 load imb.: force 8.8% pme mesh/force 1.169 Step Time 2960000 5920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48853e+03 2.38913e+04 1.69568e+04 1.90528e+02 2.84660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37970e+04 -2.29371e+03 -1.48138e+05 5.87758e+02 -1.35267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57883e+04 -7.94785e+04 1.39833e+04 3.07141e+02 -6.90742e+01 Constr. rmsd 3.14888e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2964999 vol min/aver 0.471! load imb.: force 8.7% pme mesh/force 1.203 Step Time 2965000 5930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28172e+03 2.40351e+04 1.69808e+04 1.55056e+02 2.86569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38694e+04 -2.50409e+03 -1.47944e+05 5.88651e+02 -1.35410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43977e+04 -8.10127e+04 1.38551e+04 2.99485e+02 -4.41638e+01 Constr. rmsd 3.24166e-06 DD step 2969999 vol min/aver 0.378 load imb.: force 30.1% pme mesh/force 1.016 Step Time 2970000 5940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35201e+03 2.40296e+04 1.69421e+04 1.64949e+02 2.91079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36431e+04 -2.12093e+03 -1.48314e+05 5.54559e+02 -1.35124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48510e+04 -8.02728e+04 1.42197e+04 3.01980e+02 3.20969e+02 Constr. rmsd 3.13039e-06 DD step 2974999 vol min/aver 0.424 load imb.: force 6.3% pme mesh/force 1.370 Step Time 2975000 5950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34887e+03 2.38566e+04 1.68120e+04 2.16354e+02 2.85341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37685e+04 -2.27873e+03 -1.48683e+05 5.69797e+02 -1.36074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56147e+04 -8.04589e+04 1.43469e+04 3.06184e+02 -3.63830e+02 Constr. rmsd 3.17037e-06 DD step 2979999 vol min/aver 0.379 load imb.: force 8.0% pme mesh/force 1.175 Step Time 2980000 5960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18704e+03 2.43472e+04 1.68908e+04 1.60209e+02 2.91801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34738e+04 -2.41262e+03 -1.48024e+05 5.93465e+02 -1.34814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38065e+04 -8.10075e+04 1.45848e+04 2.96230e+02 7.46920e+01 Constr. rmsd 3.10951e-06 DD step 2984999 vol min/aver 0.354 load imb.: force 5.0% pme mesh/force 1.217 Step Time 2985000 5970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38751e+03 2.38990e+04 1.68252e+04 1.54583e+02 2.87121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37619e+04 -2.23616e+03 -1.48110e+05 5.96002e+02 -1.35375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52632e+04 -8.01117e+04 1.46900e+04 3.04249e+02 1.67907e+02 Constr. rmsd 3.20645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2989999 vol min/aver 0.398! load imb.: force 9.9% pme mesh/force 1.196 Step Time 2990000 5980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35714e+03 2.37753e+04 1.69166e+04 1.79271e+02 2.87276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37370e+04 -1.60543e+03 -1.48512e+05 5.76886e+02 -1.35176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50654e+04 -8.01108e+04 1.47146e+04 3.03161e+02 -2.42640e+02 Constr. rmsd 3.28039e-06 DD step 2994999 vol min/aver 0.420 load imb.: force 5.5% pme mesh/force 1.194 Step Time 2995000 5990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39742e+03 2.40878e+04 1.70900e+04 1.47461e+02 2.87310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38713e+04 -2.17314e+03 -1.48202e+05 5.72711e+02 -1.35078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49293e+04 -8.01484e+04 1.50204e+04 3.02411e+02 -1.87580e+02 Constr. rmsd 3.20080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2999999 vol min/aver 0.325! load imb.: force 6.9% pme mesh/force 1.192 Step Time 3000000 6000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41401e+03 2.40860e+04 1.70020e+04 1.60593e+02 2.86201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38414e+04 -2.64145e+03 -1.47268e+05 5.73844e+02 -1.34653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48346e+04 -7.98181e+04 1.51608e+04 3.01890e+02 -2.77025e+02 Constr. rmsd 3.20477e-06 DD step 3004999 vol min/aver 0.331 load imb.: force 7.3% pme mesh/force 1.186 Step Time 3005000 6010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48470e+03 2.39320e+04 1.68660e+04 1.89387e+02 2.81092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36696e+04 -2.17126e+03 -1.47752e+05 5.87892e+02 -1.34722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47445e+04 -7.99780e+04 1.53746e+04 3.01394e+02 8.51517e+00 Constr. rmsd 3.20665e-06 DD step 3009999 vol min/aver 0.327 load imb.: force 6.7% pme mesh/force 1.235 Step Time 3010000 6020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21841e+03 2.38627e+04 1.70183e+04 1.91596e+02 2.79582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35456e+04 -1.84907e+03 -1.48645e+05 5.84812e+02 -1.35369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40861e+04 -8.12824e+04 1.52832e+04 2.97769e+02 -1.16502e+02 Constr. rmsd 3.09910e-06 DD step 3014999 vol min/aver 0.337 load imb.: force 7.3% pme mesh/force 1.277 Step Time 3015000 6030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29702e+03 2.38100e+04 1.70463e+04 1.70578e+02 2.93457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35455e+04 -2.43049e+03 -1.47754e+05 5.71269e+02 -1.34900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53467e+04 -7.95533e+04 1.56203e+04 3.04709e+02 2.57329e+02 Constr. rmsd 3.17446e-06 DD step 3019999 vol min/aver 0.361 load imb.: force 11.1% pme mesh/force 1.266 Step Time 3020000 6040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49047e+03 2.41291e+04 1.68752e+04 1.99352e+02 2.81351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39248e+04 -2.39010e+03 -1.47545e+05 5.73857e+02 -1.34778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55372e+04 -7.92411e+04 1.55472e+04 3.05758e+02 3.44044e+02 Constr. rmsd 3.24700e-06 DD step 3024999 vol min/aver 0.318 load imb.: force 6.3% pme mesh/force 1.252 Step Time 3025000 6050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23250e+03 2.35595e+04 1.68214e+04 1.92283e+02 2.87840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36571e+04 -2.14417e+03 -1.49098e+05 5.53282e+02 -1.36662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.35882e+04 -8.30735e+04 1.56626e+04 2.95028e+02 4.86481e+01 Constr. rmsd 2.99097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3029999 vol min/aver 0.363! load imb.: force 10.0% pme mesh/force 1.231 Step Time 3030000 6060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43665e+03 2.39665e+04 1.67089e+04 1.50875e+02 2.83455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34231e+04 -2.79382e+03 -1.48038e+05 5.70945e+02 -1.35586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49433e+04 -8.06428e+04 1.60882e+04 3.02489e+02 2.41686e+02 Constr. rmsd 3.14938e-06 DD step 3034999 vol min/aver 0.341 load imb.: force 7.3% pme mesh/force 1.236 Step Time 3035000 6070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20686e+03 2.38894e+04 1.68881e+04 1.91365e+02 2.84103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40689e+04 -2.37473e+03 -1.47192e+05 5.36926e+02 -1.35081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50863e+04 -7.99952e+04 1.60696e+04 3.03275e+02 1.02977e+02 Constr. rmsd 3.12573e-06 DD step 3039999 vol min/aver 0.361 load imb.: force 6.6% pme mesh/force 1.169 Step Time 3040000 6080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43625e+03 2.39687e+04 1.67413e+04 1.66795e+02 2.80336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37459e+04 -2.91164e+03 -1.47031e+05 5.47272e+02 -1.35024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50535e+04 -7.99710e+04 1.62193e+04 3.03095e+02 -3.61839e+02 Constr. rmsd 3.10757e-06 DD step 3044999 vol min/aver 0.342 load imb.: force 5.5% pme mesh/force 1.218 Step Time 3045000 6090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28067e+03 2.43563e+04 1.68937e+04 1.40594e+02 2.70215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37557e+04 -2.38159e+03 -1.48434e+05 6.01139e+02 -1.35597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49500e+04 -8.06469e+04 1.64291e+04 3.02525e+02 -3.02924e+02 Constr. rmsd 2.99357e-06 DD step 3049999 vol min/aver 0.325 load imb.: force 7.4% pme mesh/force 1.193 Step Time 3050000 6100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40685e+03 2.39762e+04 1.68160e+04 1.75926e+02 2.84936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37114e+04 -2.81380e+03 -1.47718e+05 5.98640e+02 -1.35421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56587e+04 -7.97621e+04 1.68047e+04 3.06427e+02 -2.46874e+01 Constr. rmsd 3.17676e-06 DD step 3054999 vol min/aver 0.313 load imb.: force 7.5% pme mesh/force 1.166 Step Time 3055000 6110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33250e+03 2.40459e+04 1.68162e+04 1.40934e+02 2.81587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37586e+04 -2.39800e+03 -1.47786e+05 5.45718e+02 -1.35246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49121e+04 -8.03336e+04 1.69449e+04 3.02317e+02 5.72508e+02 Constr. rmsd 3.14299e-06 DD step 3059999 vol min/aver 0.309 load imb.: force 7.8% pme mesh/force 1.206 Step Time 3060000 6120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52170e+03 2.40537e+04 1.70385e+04 1.56654e+02 2.78686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34904e+04 -2.74212e+03 -1.48148e+05 5.66821e+02 -1.35256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48561e+04 -8.03998e+04 1.70400e+04 3.02008e+02 -4.05119e+02 Constr. rmsd 3.01925e-06 DD step 3064999 vol min/aver 0.315 load imb.: force 7.6% pme mesh/force 1.209 Step Time 3065000 6130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52226e+03 2.38318e+04 1.70543e+04 1.85481e+02 2.83672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33174e+04 -2.29226e+03 -1.48188e+05 5.68846e+02 -1.34799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51062e+04 -7.96924e+04 1.68926e+04 3.03385e+02 -4.52674e+02 Constr. rmsd 3.10444e-06 DD step 3069999 vol min/aver 0.323 load imb.: force 9.3% pme mesh/force 1.277 Step Time 3070000 6140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45844e+03 2.37996e+04 1.70002e+04 1.66460e+02 2.78548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31594e+04 -1.70337e+03 -1.49195e+05 5.67426e+02 -1.35280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54058e+04 -7.98742e+04 1.73419e+04 3.05034e+02 -2.40138e+01 Constr. rmsd 3.25312e-06 DD step 3074999 vol min/aver 0.329 load imb.: force 4.1% pme mesh/force 1.202 Step Time 3075000 6150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28268e+03 2.40987e+04 1.69481e+04 1.55283e+02 2.64109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36745e+04 -3.07726e+03 -1.47871e+05 6.10072e+02 -1.35887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45848e+04 -8.13019e+04 1.74787e+04 3.00515e+02 -4.99515e+02 Constr. rmsd 3.16860e-06 DD step 3079999 vol min/aver 0.362 load imb.: force 4.5% pme mesh/force 1.196 Step Time 3080000 6160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21753e+03 2.39769e+04 1.66842e+04 1.58490e+02 2.83237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34070e+04 -2.29672e+03 -1.49131e+05 6.42477e+02 -1.36323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52800e+04 -8.10426e+04 1.77867e+04 3.04342e+02 3.68135e+02 Constr. rmsd 3.28137e-06 DD step 3084999 vol min/aver 0.340 load imb.: force 7.0% pme mesh/force 1.183 Step Time 3085000 6170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46033e+03 2.39624e+04 1.68208e+04 1.20326e+02 2.80333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35164e+04 -1.90694e+03 -1.48509e+05 5.62619e+02 -1.35203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47013e+04 -8.05018e+04 1.79141e+04 3.01156e+02 4.65376e+01 Constr. rmsd 3.26567e-06 DD step 3089999 vol min/aver 0.351 load imb.: force 6.7% pme mesh/force 1.211 Step Time 3090000 6180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32409e+03 2.39127e+04 1.67759e+04 1.33002e+02 2.87334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35663e+04 -2.54230e+03 -1.48672e+05 5.24217e+02 -1.36237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52518e+04 -8.09851e+04 1.80719e+04 3.04186e+02 -2.13195e+02 Constr. rmsd 3.25926e-06 DD step 3094999 vol min/aver 0.323 load imb.: force 9.4% pme mesh/force 1.209 Step Time 3095000 6190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34788e+03 2.41042e+04 1.70457e+04 1.82529e+02 2.87987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34296e+04 -1.33380e+03 -1.49548e+05 5.62401e+02 -1.35189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56282e+04 -7.95611e+04 1.83532e+04 3.06259e+02 7.73361e+02 Constr. rmsd 3.29553e-06 DD step 3099999 vol min/aver 0.320 load imb.: force 5.0% pme mesh/force 1.206 Step Time 3100000 6200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37766e+03 2.40361e+04 1.68634e+04 1.33737e+02 2.86966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36327e+04 -2.13082e+03 -1.48886e+05 5.80567e+02 -1.35789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51041e+04 -8.06845e+04 1.82910e+04 3.03373e+02 -7.17257e+01 Constr. rmsd 3.13868e-06 DD step 3104999 vol min/aver 0.316 load imb.: force 10.2% pme mesh/force 1.413 Step Time 3105000 6210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52326e+03 2.40670e+04 1.68553e+04 1.71878e+02 2.89208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37266e+04 -2.17612e+03 -1.48385e+05 5.64321e+02 -1.35213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49329e+04 -8.02806e+04 1.84718e+04 3.02431e+02 1.73755e+02 Constr. rmsd 3.11415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3109999 vol min/aver 0.308! load imb.: force 6.4% pme mesh/force 1.210 Step Time 3110000 6220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22626e+03 2.39260e+04 1.69536e+04 1.87605e+02 2.86947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36526e+04 -1.35108e+03 -1.49049e+05 5.80710e+02 -1.35309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52261e+04 -8.00826e+04 1.86028e+04 3.04046e+02 8.37246e+01 Constr. rmsd 3.07795e-06 DD step 3114999 vol min/aver 0.346 load imb.: force 7.1% pme mesh/force 1.241 Step Time 3115000 6230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23399e+03 2.40682e+04 1.66741e+04 1.84770e+02 2.88121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39292e+04 -2.45640e+03 -1.47004e+05 5.69885e+02 -1.34777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58021e+04 -7.89753e+04 1.84442e+04 3.07217e+02 3.74981e+02 Constr. rmsd 3.34195e-06 DD step 3119999 vol min/aver 0.333 load imb.: force 6.9% pme mesh/force 1.334 Step Time 3120000 6240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37826e+03 2.41113e+04 1.65793e+04 1.76396e+02 2.92063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36515e+04 -1.84921e+03 -1.48161e+05 5.72691e+02 -1.34923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51885e+04 -7.97342e+04 1.86523e+04 3.03838e+02 9.20319e+01 Constr. rmsd 3.12431e-06 DD step 3124999 vol min/aver 0.369 load imb.: force 12.2% pme mesh/force 1.169 Step Time 3125000 6250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39684e+03 2.43056e+04 1.68709e+04 1.62540e+02 2.85089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37303e+04 -2.94700e+03 -1.47602e+05 5.66893e+02 -1.35126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49089e+04 -8.02167e+04 1.89546e+04 3.02299e+02 -1.43849e+02 Constr. rmsd 3.11968e-06 DD step 3129999 vol min/aver 0.404 load imb.: force 6.7% pme mesh/force 1.203 Step Time 3130000 6260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52783e+03 2.38250e+04 1.68430e+04 1.41143e+02 2.85232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35569e+04 -1.81017e+03 -1.48756e+05 5.44826e+02 -1.35389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50516e+04 -8.03375e+04 1.93408e+04 3.03085e+02 7.19043e+02 Constr. rmsd 3.02119e-06 DD step 3134999 vol min/aver 0.355 load imb.: force 5.2% pme mesh/force 1.189 Step Time 3135000 6270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47186e+03 2.43003e+04 1.66867e+04 1.53167e+02 2.84973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36524e+04 -1.97386e+03 -1.47706e+05 5.43851e+02 -1.34327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61845e+04 -7.81423e+04 1.92340e+04 3.09322e+02 -5.62814e+02 Constr. rmsd 3.18824e-06 DD step 3139999 vol min/aver 0.356 load imb.: force 5.3% pme mesh/force 1.200 Step Time 3140000 6280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52578e+03 2.39432e+04 1.67949e+04 1.60611e+02 2.78166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36975e+04 -2.36450e+03 -1.47883e+05 6.03847e+02 -1.35135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49830e+04 -8.01523e+04 1.94243e+04 3.02707e+02 -5.17085e+02 Constr. rmsd 3.19254e-06 DD step 3144999 vol min/aver 0.370 load imb.: force 8.8% pme mesh/force 1.219 Step Time 3145000 6290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32858e+03 2.38489e+04 1.67852e+04 1.46620e+02 2.76735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35029e+04 -2.04049e+03 -1.48796e+05 5.94891e+02 -1.35868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54617e+04 -8.04058e+04 1.96196e+04 3.05342e+02 1.73046e+02 Constr. rmsd 3.24343e-06 DD step 3149999 vol min/aver 0.348 load imb.: force 8.1% pme mesh/force 1.245 Step Time 3150000 6300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30214e+03 2.41973e+04 1.66617e+04 1.35040e+02 2.82845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36325e+04 -2.35130e+03 -1.48326e+05 5.91916e+02 -1.35593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53994e+04 -8.01938e+04 1.96662e+04 3.04999e+02 -2.22069e+02 Constr. rmsd 3.17934e-06 DD step 3154999 vol min/aver 0.376 load imb.: force 5.5% pme mesh/force 1.222 Step Time 3155000 6310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50629e+03 2.39785e+04 1.68099e+04 1.94523e+02 2.81826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32981e+04 -2.21807e+03 -1.48381e+05 5.63566e+02 -1.35026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55649e+04 -7.94608e+04 1.97522e+04 3.05911e+02 -2.04673e+02 Constr. rmsd 3.16062e-06 DD step 3159999 vol min/aver 0.357 load imb.: force 6.1% pme mesh/force 1.278 Step Time 3160000 6320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29603e+03 2.42047e+04 1.66247e+04 1.42076e+02 2.86952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33333e+04 -2.08740e+03 -1.48988e+05 5.19593e+02 -1.35752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52187e+04 -8.05337e+04 2.02209e+04 3.04004e+02 3.78342e+00 Constr. rmsd 3.08147e-06 DD step 3164999 vol min/aver 0.352 load imb.: force 10.5% pme mesh/force 1.314 Step Time 3165000 6330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34053e+03 2.37988e+04 1.66965e+04 1.77894e+02 2.83571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34060e+04 -2.10565e+03 -1.48579e+05 5.95525e+02 -1.35646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46824e+04 -8.09635e+04 2.03279e+04 3.01052e+02 -5.59105e+01 Constr. rmsd 3.07462e-06 DD step 3169999 vol min/aver 0.337 load imb.: force 5.0% pme mesh/force 1.247 Step Time 3170000 6340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46303e+03 2.40990e+04 1.66836e+04 1.12524e+02 2.74253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35127e+04 -1.92143e+03 -1.48626e+05 5.77155e+02 -1.35382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55695e+04 -7.98127e+04 2.04223e+04 3.05936e+02 1.29879e+02 Constr. rmsd 3.32764e-06 DD step 3174999 vol min/aver 0.362 load imb.: force 5.6% pme mesh/force 1.231 Step Time 3175000 6350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31077e+03 2.41528e+04 1.68021e+04 1.34839e+02 2.70134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39548e+04 -1.84212e+03 -1.49492e+05 5.64655e+02 -1.36622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48775e+04 -8.17449e+04 2.07393e+04 3.02126e+02 1.35408e+00 Constr. rmsd 3.06873e-06 DD step 3179999 vol min/aver 0.389 load imb.: force 5.5% pme mesh/force 1.222 Step Time 3180000 6360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48130e+03 2.38760e+04 1.64983e+04 1.58911e+02 2.74491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34256e+04 -2.24182e+03 -1.48977e+05 5.95781e+02 -1.36289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53506e+04 -8.09382e+04 2.08074e+04 3.04731e+02 -3.87788e+02 Constr. rmsd 3.20636e-06 DD step 3184999 vol min/aver 0.377 load imb.: force 7.5% pme mesh/force 1.183 Step Time 3185000 6370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50106e+03 2.43393e+04 1.66935e+04 1.53004e+02 2.88445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32076e+04 -2.22680e+03 -1.48243e+05 5.48224e+02 -1.34558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56086e+04 -7.89496e+04 2.08409e+04 3.06151e+02 2.18530e+02 Constr. rmsd 3.09299e-06 DD step 3189999 vol min/aver 0.327 load imb.: force 5.5% pme mesh/force 1.212 Step Time 3190000 6380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40536e+03 2.40580e+04 1.68059e+04 1.61055e+02 2.78905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33772e+04 -2.21609e+03 -1.48847e+05 5.95499e+02 -1.35625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43976e+04 -8.12276e+04 2.10260e+04 2.99484e+02 -1.55297e+02 Constr. rmsd 3.14194e-06 DD step 3194999 vol min/aver 0.350 load imb.: force 6.2% pme mesh/force 1.247 Step Time 3195000 6390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30791e+03 2.40865e+04 1.68126e+04 1.60975e+02 2.81855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35825e+04 -2.28057e+03 -1.48792e+05 5.99490e+02 -1.35869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47919e+04 -8.10767e+04 2.10938e+04 3.01655e+02 -8.44630e+01 Constr. rmsd 3.26935e-06 DD step 3199999 vol min/aver 0.353 load imb.: force 9.5% pme mesh/force 1.199 Step Time 3200000 6400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31465e+03 2.37523e+04 1.67318e+04 1.53500e+02 2.79329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33760e+04 -2.41690e+03 -1.48823e+05 5.56695e+02 -1.36313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47012e+04 -8.16120e+04 2.13998e+04 3.01155e+02 -1.40258e+02 Constr. rmsd 3.16126e-06 Writing checkpoint, step 3202200 at Tue Mar 7 21:12:19 2023 DD step 3204999 vol min/aver 0.410 load imb.: force 8.3% pme mesh/force 1.222 Step Time 3205000 6410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18158e+03 2.37534e+04 1.70555e+04 2.01713e+02 2.88391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34332e+04 -1.99440e+03 -1.48890e+05 5.86446e+02 -1.35655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52594e+04 -8.03960e+04 2.17026e+04 3.04228e+02 1.77432e+02 Constr. rmsd 3.19851e-06 DD step 3209999 vol min/aver 0.346 load imb.: force 8.2% pme mesh/force 1.244 Step Time 3210000 6420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46777e+03 2.37988e+04 1.65449e+04 1.68810e+02 2.81117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32123e+04 -2.23877e+03 -1.48791e+05 5.62659e+02 -1.35888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55737e+04 -8.03142e+04 2.18632e+04 3.05959e+02 -2.60237e+02 Constr. rmsd 3.26940e-06 DD step 3214999 vol min/aver 0.379 load imb.: force 5.1% pme mesh/force 1.196 Step Time 3215000 6430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50091e+03 2.41333e+04 1.67824e+04 2.03958e+02 2.81480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36024e+04 -1.79542e+03 -1.49004e+05 6.10330e+02 -1.35356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52238e+04 -8.01320e+04 2.21112e+04 3.04033e+02 2.91594e+02 Constr. rmsd 3.21762e-06 DD step 3219999 vol min/aver 0.365 load imb.: force 5.8% pme mesh/force 1.207 Step Time 3220000 6440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31946e+03 2.39141e+04 1.67491e+04 1.57494e+02 2.80919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33386e+04 -1.81529e+03 -1.49405e+05 6.26915e+02 -1.35982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49895e+04 -8.09930e+04 2.21735e+04 3.02743e+02 5.49278e+02 Constr. rmsd 3.27183e-06 DD step 3224999 vol min/aver 0.346 load imb.: force 11.9% pme mesh/force 1.221 Step Time 3225000 6450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23279e+03 2.44141e+04 1.66500e+04 2.01493e+02 2.74842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34625e+04 -1.73311e+03 -1.50348e+05 5.85054e+02 -1.36712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51739e+04 -8.15377e+04 2.21811e+04 3.03758e+02 -6.03239e+01 Constr. rmsd 3.18786e-06 DD step 3229999 vol min/aver 0.355 load imb.: force 5.0% pme mesh/force 1.196 Step Time 3230000 6460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40054e+03 2.38458e+04 1.66568e+04 1.73209e+02 2.77920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35086e+04 -2.09239e+03 -1.48470e+05 6.32191e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56963e+04 -7.98867e+04 2.22202e+04 3.06634e+02 -1.37675e+02 Constr. rmsd 3.25223e-06 DD step 3234999 vol min/aver 0.374 load imb.: force 6.5% pme mesh/force 1.200 Step Time 3235000 6470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27356e+03 2.44222e+04 1.69566e+04 1.84169e+02 2.82467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39951e+04 -2.24512e+03 -1.48204e+05 6.26284e+02 -1.35156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56126e+04 -7.95437e+04 2.24929e+04 3.06173e+02 2.06406e+02 Constr. rmsd 3.13510e-06 DD step 3239999 vol min/aver 0.331 load imb.: force 9.9% pme mesh/force 1.482 Step Time 3240000 6480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37031e+03 2.37727e+04 1.67835e+04 1.79291e+02 2.85023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35426e+04 -2.00726e+03 -1.49141e+05 5.64876e+02 -1.36171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49084e+04 -8.12621e+04 2.25345e+04 3.02296e+02 2.54262e+02 Constr. rmsd 3.05343e-06 DD step 3244999 vol min/aver 0.396 load imb.: force 7.0% pme mesh/force 1.190 Step Time 3245000 6490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48798e+03 2.39243e+04 1.68443e+04 1.61001e+02 2.78600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35245e+04 -2.23347e+03 -1.49181e+05 5.55223e+02 -1.36181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51903e+04 -8.09902e+04 2.28802e+04 3.03848e+02 -4.87210e+02 Constr. rmsd 3.39687e-06 DD step 3249999 vol min/aver 0.304 load imb.: force 7.3% pme mesh/force 1.228 Step Time 3250000 6500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47756e+03 2.36827e+04 1.66215e+04 1.60454e+02 2.73414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36306e+04 -2.38589e+03 -1.48278e+05 5.98964e+02 -1.36019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51224e+04 -8.08967e+04 2.28246e+04 3.03474e+02 -8.54832e+01 Constr. rmsd 3.26708e-06 DD step 3254999 vol min/aver 0.340 load imb.: force 7.6% pme mesh/force 1.213 Step Time 3255000 6510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54805e+03 2.37751e+04 1.67364e+04 1.82656e+02 2.74951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32798e+04 -2.47933e+03 -1.48521e+05 5.57140e+02 -1.35731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51903e+04 -8.05410e+04 2.30340e+04 3.03848e+02 -9.39520e+01 Constr. rmsd 3.27085e-06 DD step 3259999 vol min/aver 0.349 load imb.: force 5.7% pme mesh/force 1.210 Step Time 3260000 6520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28050e+03 2.39731e+04 1.67331e+04 2.21462e+02 2.89110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33392e+04 -2.24077e+03 -1.49147e+05 5.33030e+02 -1.36095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51084e+04 -8.09866e+04 2.34089e+04 3.03397e+02 6.97017e+02 Constr. rmsd 3.26480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3264999 vol min/aver 0.320! load imb.: force 7.0% pme mesh/force 1.195 Step Time 3265000 6530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28043e+03 2.42157e+04 1.66819e+04 1.42531e+02 2.82791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34407e+04 -2.67800e+03 -1.49045e+05 5.57122e+02 -1.36458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51955e+04 -8.12628e+04 2.35221e+04 3.03877e+02 -8.27093e+01 Constr. rmsd 3.02167e-06 DD step 3269999 vol min/aver 0.332 load imb.: force 6.7% pme mesh/force 1.235 Step Time 3270000 6540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39864e+03 2.37793e+04 1.67637e+04 1.80936e+02 2.85972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37394e+04 -2.33990e+03 -1.49147e+05 5.60168e+02 -1.36684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44688e+04 -8.22155e+04 2.34842e+04 2.99876e+02 -2.50882e+02 Constr. rmsd 3.38795e-06 DD step 3274999 vol min/aver 0.310 load imb.: force 9.1% pme mesh/force 1.139 Step Time 3275000 6550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41271e+03 2.40520e+04 1.69432e+04 1.46304e+02 2.88476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38283e+04 -2.26798e+03 -1.48391e+05 6.15038e+02 -1.35434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54335e+04 -8.00001e+04 2.36694e+04 3.05187e+02 1.88453e+02 Constr. rmsd 3.19825e-06 DD step 3279999 vol min/aver 0.313 load imb.: force 9.0% pme mesh/force 1.313 Step Time 3280000 6560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52306e+03 2.42281e+04 1.67969e+04 1.90903e+02 2.86924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36139e+04 -1.80976e+03 -1.48642e+05 5.97015e+02 -1.34860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53571e+04 -7.95033e+04 2.39186e+04 3.04766e+02 5.32761e+02 Constr. rmsd 3.29297e-06 DD step 3284999 vol min/aver 0.328 load imb.: force 6.8% pme mesh/force 1.180 Step Time 3285000 6570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26094e+03 2.38023e+04 1.69129e+04 1.89412e+02 2.88681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37112e+04 -2.64348e+03 -1.48732e+05 5.65772e+02 -1.36468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43351e+04 -8.21330e+04 2.39132e+04 2.99140e+02 5.27526e+01 Constr. rmsd 2.93377e-06 DD step 3289999 vol min/aver 0.355 load imb.: force 8.0% pme mesh/force 1.253 Step Time 3290000 6580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26915e+03 2.41239e+04 1.68134e+04 1.71486e+02 2.79282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35997e+04 -2.88924e+03 -1.47086e+05 5.91094e+02 -1.34813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48075e+04 -8.00057e+04 2.39633e+04 3.01741e+02 -6.02088e+02 Constr. rmsd 3.13758e-06 DD step 3294999 vol min/aver 0.356 load imb.: force 5.8% pme mesh/force 1.174 Step Time 3295000 6590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36296e+03 2.37517e+04 1.67677e+04 1.49277e+02 2.76988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33247e+04 -2.35266e+03 -1.48500e+05 6.27709e+02 -1.35748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50462e+04 -8.07018e+04 2.42547e+04 3.03055e+02 -1.43313e+02 Constr. rmsd 3.21434e-06 DD step 3299999 vol min/aver 0.330 load imb.: force 7.4% pme mesh/force 1.194 Step Time 3300000 6600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52070e+03 2.44713e+04 1.68099e+04 1.38864e+02 2.68278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38047e+04 -2.40803e+03 -1.47611e+05 5.93623e+02 -1.34607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61151e+04 -7.84918e+04 2.44770e+04 3.08939e+02 -1.48307e+02 Constr. rmsd 3.32047e-06 DD step 3304999 vol min/aver 0.336 load imb.: force 10.5% pme mesh/force 1.197 Step Time 3305000 6610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42918e+03 2.42106e+04 1.68574e+04 1.62346e+02 2.81316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37005e+04 -2.36864e+03 -1.48950e+05 5.78453e+02 -1.35968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41709e+04 -8.17975e+04 2.45379e+04 2.98236e+02 -1.85893e+02 Constr. rmsd 3.01987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3309999 vol min/aver 0.314! load imb.: force 6.1% pme mesh/force 1.177 Step Time 3310000 6620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40701e+03 2.42638e+04 1.68224e+04 1.53422e+02 2.75020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37390e+04 -2.76300e+03 -1.48043e+05 6.01966e+02 -1.35546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49590e+04 -8.05868e+04 2.46828e+04 3.02574e+02 -2.78062e+02 Constr. rmsd 3.06318e-06 DD step 3314999 vol min/aver 0.324 load imb.: force 8.7% pme mesh/force 1.409 Step Time 3315000 6630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33727e+03 2.44669e+04 1.66492e+04 1.39362e+02 2.89358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33922e+04 -2.27086e+03 -1.48704e+05 5.63437e+02 -1.35317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46376e+04 -8.06799e+04 2.48785e+04 3.00805e+02 2.27286e+02 Constr. rmsd 3.18947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3319999 vol min/aver 0.320! load imb.: force 5.3% pme mesh/force 1.204 Step Time 3320000 6640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36794e+03 2.38707e+04 1.68189e+04 1.52224e+02 2.80565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35592e+04 -2.42247e+03 -1.48846e+05 5.90378e+02 -1.36222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52169e+04 -8.10051e+04 2.51517e+04 3.03995e+02 3.00002e+02 Constr. rmsd 3.15382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3324999 vol min/aver 0.298! load imb.: force 6.7% pme mesh/force 1.281 Step Time 3325000 6650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17163e+03 2.37644e+04 1.68593e+04 1.93697e+02 2.84471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35923e+04 -2.37492e+03 -1.47937e+05 5.76976e+02 -1.35493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43963e+04 -8.10968e+04 2.50914e+04 2.99477e+02 3.29246e+02 Constr. rmsd 3.19585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3329999 vol min/aver 0.304! load imb.: force 5.5% pme mesh/force 1.216 Step Time 3330000 6660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46852e+03 2.37830e+04 1.67736e+04 1.58700e+02 2.85254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32391e+04 -2.26244e+03 -1.49319e+05 5.52283e+02 -1.36231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48737e+04 -8.13577e+04 2.54046e+04 3.02105e+02 -1.00210e+02 Constr. rmsd 3.13735e-06 DD step 3334999 vol min/aver 0.346 load imb.: force 5.8% pme mesh/force 1.230 Step Time 3335000 6670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53403e+03 2.40387e+04 1.68062e+04 1.73391e+02 2.77665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32186e+04 -2.27830e+03 -1.48576e+05 5.94167e+02 -1.35150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45748e+04 -8.05752e+04 2.52075e+04 3.00459e+02 -4.09504e+02 Constr. rmsd 3.15595e-06 DD step 3339999 vol min/aver 0.307 load imb.: force 6.4% pme mesh/force 1.193 Step Time 3340000 6680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36514e+03 2.40837e+04 1.69124e+04 1.88912e+02 2.86953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32765e+04 -2.60168e+03 -1.47834e+05 5.62772e+02 -1.34729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48752e+04 -7.98541e+04 2.56374e+04 3.02113e+02 4.07622e+02 Constr. rmsd 3.18661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3344999 vol min/aver 0.331! load imb.: force 22.6% pme mesh/force 1.038 Step Time 3345000 6690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41663e+03 2.40316e+04 1.66442e+04 1.74632e+02 2.80746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36099e+04 -2.16607e+03 -1.48395e+05 5.65082e+02 -1.35532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45854e+04 -8.09461e+04 2.57963e+04 3.00518e+02 4.25830e+02 Constr. rmsd 3.26231e-06 DD step 3349999 vol min/aver 0.297 load imb.: force 8.1% pme mesh/force 1.447 Step Time 3350000 6700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36645e+03 2.40778e+04 1.68899e+04 1.47555e+02 2.85536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36100e+04 -2.23960e+03 -1.48538e+05 5.77904e+02 -1.35473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50433e+04 -8.04297e+04 2.58452e+04 3.03039e+02 8.93351e+01 Constr. rmsd 3.34505e-06 DD step 3354999 vol min/aver 0.316 load imb.: force 5.8% pme mesh/force 1.243 Step Time 3355000 6710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24641e+03 2.37392e+04 1.70432e+04 1.68142e+02 2.87082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33442e+04 -2.17202e+03 -1.48998e+05 5.87717e+02 -1.35859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45010e+04 -8.13583e+04 2.60329e+04 3.00053e+02 -2.11770e+02 Constr. rmsd 2.95327e-06 DD step 3359999 vol min/aver 0.334 load imb.: force 6.4% pme mesh/force 1.250 Step Time 3360000 6720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39262e+03 2.41957e+04 1.66335e+04 1.76648e+02 2.82228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36610e+04 -2.17355e+03 -1.48240e+05 5.76529e+02 -1.35278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54694e+04 -7.98083e+04 2.62295e+04 3.05385e+02 2.40470e+02 Constr. rmsd 3.14697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3364999 vol min/aver 0.334! load imb.: force 5.3% pme mesh/force 1.224 Step Time 3365000 6730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27865e+03 2.41586e+04 1.68067e+04 1.66603e+02 2.81879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33879e+04 -2.57371e+03 -1.48343e+05 5.90136e+02 -1.35485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54125e+04 -8.00723e+04 2.63520e+04 3.05071e+02 -2.74639e+02 Constr. rmsd 3.24768e-06 DD step 3369999 vol min/aver 0.326 load imb.: force 7.2% pme mesh/force 1.253 Step Time 3370000 6740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24432e+03 2.36780e+04 1.69898e+04 1.96121e+02 2.83996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39069e+04 -2.37611e+03 -1.48413e+05 5.68284e+02 -1.36179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57961e+04 -8.03833e+04 2.63396e+04 3.07184e+02 -3.80843e+01 Constr. rmsd 3.26469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3374999 vol min/aver 0.303! load imb.: force 5.5% pme mesh/force 1.201 Step Time 3375000 6750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24882e+03 2.41624e+04 1.68849e+04 1.46158e+02 2.84102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36141e+04 -1.59638e+03 -1.49128e+05 6.02224e+02 -1.35453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48804e+04 -8.05724e+04 2.66500e+04 3.02142e+02 2.83533e+02 Constr. rmsd 3.13923e-06 DD step 3379999 vol min/aver 0.324 load imb.: force 6.4% pme mesh/force 1.228 Step Time 3380000 6760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28951e+03 2.40145e+04 1.66259e+04 1.94352e+02 2.78542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36836e+04 -2.64281e+03 -1.48870e+05 5.46043e+02 -1.36741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44418e+04 -8.22993e+04 2.71337e+04 2.99728e+02 2.14592e+02 Constr. rmsd 3.09576e-06 DD step 3384999 vol min/aver 0.332 load imb.: force 6.3% pme mesh/force 1.188 Step Time 3385000 6770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49542e+03 2.44508e+04 1.68591e+04 1.69152e+02 2.89809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35265e+04 -2.20760e+03 -1.48319e+05 6.21252e+02 -1.34559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49984e+04 -7.95609e+04 2.71189e+04 3.02792e+02 2.55502e+02 Constr. rmsd 3.14891e-06 DD step 3389999 vol min/aver 0.381 load imb.: force 6.5% pme mesh/force 1.240 Step Time 3390000 6780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42185e+03 2.40694e+04 1.66984e+04 1.67965e+02 2.75450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37379e+04 -1.86468e+03 -1.48349e+05 5.81254e+02 -1.35258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52325e+04 -8.00260e+04 2.71087e+04 3.04080e+02 -5.08721e+01 Constr. rmsd 3.36324e-06 DD step 3394999 vol min/aver 0.328 load imb.: force 5.3% pme mesh/force 1.357 Step Time 3395000 6790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43438e+03 2.42490e+04 1.68818e+04 2.01119e+02 2.80110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36985e+04 -2.61432e+03 -1.48268e+05 6.29403e+02 -1.35384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46543e+04 -8.07294e+04 2.73113e+04 3.00897e+02 -2.39803e+02 Constr. rmsd 3.33352e-06 DD step 3399999 vol min/aver 0.392 load imb.: force 9.7% pme mesh/force 1.157 Step Time 3400000 6800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36906e+03 2.46388e+04 1.68595e+04 1.90515e+02 2.87512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40554e+04 -2.50248e+03 -1.46900e+05 6.26879e+02 -1.33898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48924e+04 -7.90060e+04 2.72967e+04 3.02208e+02 -1.04520e+01 Constr. rmsd 3.15877e-06 DD step 3404999 vol min/aver 0.329 load imb.: force 6.8% pme mesh/force 1.191 Step Time 3405000 6810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58991e+03 2.37175e+04 1.69604e+04 2.00537e+02 2.85283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40225e+04 -1.90387e+03 -1.48328e+05 5.78883e+02 -1.35355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54159e+04 -7.99388e+04 2.77355e+04 3.05090e+02 5.44054e+02 Constr. rmsd 3.22398e-06 DD step 3409999 vol min/aver 0.340 load imb.: force 8.2% pme mesh/force 1.154 Step Time 3410000 6820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19239e+03 2.39890e+04 1.68849e+04 1.48554e+02 2.79920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38666e+04 -2.45413e+03 -1.47966e+05 5.44740e+02 -1.35728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50779e+04 -8.06498e+04 2.77263e+04 3.03229e+02 3.29949e+02 Constr. rmsd 3.36087e-06 DD step 3414999 vol min/aver 0.339 load imb.: force 9.9% pme mesh/force 1.357 Step Time 3415000 6830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42578e+03 2.38697e+04 1.71257e+04 1.74303e+02 2.81192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38307e+04 -3.27829e+03 -1.47532e+05 6.41226e+02 -1.35592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55261e+04 -8.00659e+04 2.78606e+04 3.05697e+02 1.38278e+02 Constr. rmsd 3.20282e-06 DD step 3419999 vol min/aver 0.332 load imb.: force 7.9% pme mesh/force 1.201 Step Time 3420000 6840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32435e+03 2.41376e+04 1.68512e+04 1.76273e+02 2.73360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34525e+04 -2.39225e+03 -1.48020e+05 5.47779e+02 -1.35094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52115e+04 -7.98824e+04 2.80975e+04 3.03965e+02 4.32788e+01 Constr. rmsd 3.18659e-06 DD step 3424999 vol min/aver 0.342 load imb.: force 5.7% pme mesh/force 1.213 Step Time 3425000 6850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46351e+03 2.41811e+04 1.68799e+04 1.62607e+02 2.72888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39017e+04 -2.28469e+03 -1.48497e+05 5.95707e+02 -1.35672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56894e+04 -7.99823e+04 2.81895e+04 3.06596e+02 1.78500e+01 Constr. rmsd 3.31395e-06 DD step 3429999 vol min/aver 0.330 load imb.: force 6.4% pme mesh/force 1.198 Step Time 3430000 6860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39869e+03 2.40003e+04 1.66531e+04 1.23511e+02 2.78939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33736e+04 -2.41074e+03 -1.48789e+05 5.81142e+02 -1.36027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50056e+04 -8.10215e+04 2.85788e+04 3.02831e+02 -2.27962e+02 Constr. rmsd 3.20284e-06 DD step 3434999 vol min/aver 0.320 load imb.: force 8.4% pme mesh/force 1.230 Step Time 3435000 6870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26248e+03 2.40590e+04 1.68007e+04 1.74341e+02 2.83641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32832e+04 -2.54006e+03 -1.48354e+05 5.93766e+02 -1.35450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60411e+04 -7.94091e+04 2.82445e+04 3.08532e+02 -2.11021e+02 Constr. rmsd 3.19388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3439999 vol min/aver 0.312! load imb.: force 6.0% pme mesh/force 1.187 Step Time 3440000 6880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33563e+03 2.39845e+04 1.69580e+04 1.58426e+02 2.82278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36268e+04 -2.54120e+03 -1.48798e+05 5.90680e+02 -1.36116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48417e+04 -8.12740e+04 2.87488e+04 3.01929e+02 1.35482e+02 Constr. rmsd 3.18954e-06 DD step 3444999 vol min/aver 0.321 load imb.: force 5.6% pme mesh/force 1.207 Step Time 3445000 6890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33281e+03 2.34512e+04 1.68767e+04 1.44381e+02 2.86364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31774e+04 -2.36414e+03 -1.49032e+05 5.96261e+02 -1.36308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46899e+04 -8.16184e+04 2.88370e+04 3.01093e+02 -3.23855e+02 Constr. rmsd 3.07821e-06 DD step 3449999 vol min/aver 0.319 load imb.: force 4.4% pme mesh/force 1.189 Step Time 3450000 6900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49957e+03 2.36966e+04 1.67604e+04 1.61637e+02 2.74458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35256e+04 -2.25921e+03 -1.48851e+05 5.89202e+02 -1.36184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46142e+04 -8.15695e+04 2.91306e+04 3.00677e+02 -4.06283e+02 Constr. rmsd 3.25305e-06 DD step 3454999 vol min/aver 0.350 load imb.: force 5.6% pme mesh/force 1.195 Step Time 3455000 6910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25766e+03 2.42134e+04 1.68955e+04 1.79028e+02 2.71160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38151e+04 -2.47758e+03 -1.48564e+05 5.97725e+02 -1.36002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50311e+04 -8.09710e+04 2.92538e+04 3.02972e+02 -1.65432e+02 Constr. rmsd 3.24845e-06 DD step 3459999 vol min/aver 0.369 load imb.: force 6.5% pme mesh/force 1.203 Step Time 3460000 6920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41074e+03 2.39614e+04 1.68130e+04 2.21384e+02 2.90352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36352e+04 -2.04456e+03 -1.48882e+05 5.94967e+02 -1.35656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53171e+04 -8.03392e+04 2.94150e+04 3.04546e+02 5.15592e+02 Constr. rmsd 3.15633e-06 DD step 3464999 vol min/aver 0.337 load imb.: force 6.1% pme mesh/force 1.223 Step Time 3465000 6930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32771e+03 2.37811e+04 1.67952e+04 1.51997e+02 2.91000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34433e+04 -2.05130e+03 -1.49297e+05 6.33656e+02 -1.36192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51326e+04 -8.10595e+04 2.96826e+04 3.03531e+02 1.33564e+02 Constr. rmsd 3.16593e-06 DD step 3469999 vol min/aver 0.327 load imb.: force 5.4% pme mesh/force 1.457 Step Time 3470000 6940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34996e+03 2.40630e+04 1.67787e+04 1.82295e+02 2.78485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35532e+04 -1.77908e+03 -1.48548e+05 5.58147e+02 -1.35164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44885e+04 -8.06753e+04 2.95899e+04 2.99984e+02 2.26837e+02 Constr. rmsd 3.17019e-06 DD step 3474999 vol min/aver 0.300 load imb.: force 7.2% pme mesh/force 1.256 Step Time 3475000 6950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44992e+03 2.38343e+04 1.66756e+04 1.83279e+02 2.89042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34502e+04 -2.47197e+03 -1.48520e+05 5.77664e+02 -1.35831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47919e+04 -8.10387e+04 2.99331e+04 3.01655e+02 -1.08097e+02 Constr. rmsd 3.12835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3479999 vol min/aver 0.287! load imb.: force 7.6% pme mesh/force 1.219 Step Time 3480000 6960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35240e+03 2.35932e+04 1.70460e+04 1.57431e+02 2.80656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33489e+04 -2.06633e+03 -1.48949e+05 6.04990e+02 -1.35804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48060e+04 -8.09975e+04 3.01617e+04 3.01733e+02 3.97187e+02 Constr. rmsd 3.07099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3484999 vol min/aver 0.310! load imb.: force 6.4% pme mesh/force 1.259 Step Time 3485000 6970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39143e+03 2.40963e+04 1.69760e+04 1.44236e+02 2.82529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34353e+04 -2.01910e+03 -1.48654e+05 5.52331e+02 -1.35123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54864e+04 -7.96362e+04 2.99998e+04 3.05478e+02 -3.52385e+01 Constr. rmsd 3.18951e-06 DD step 3489999 vol min/aver 0.380 load imb.: force 7.9% pme mesh/force 1.206 Step Time 3490000 6980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39167e+03 2.36894e+04 1.69977e+04 1.63644e+02 2.84062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31441e+04 -1.48720e+03 -1.49704e+05 5.80338e+02 -1.35671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56704e+04 -8.00010e+04 3.00721e+04 3.06492e+02 -1.44289e+02 Constr. rmsd 3.29862e-06 DD step 3494999 vol min/aver 0.345 load imb.: force 7.6% pme mesh/force 1.165 Step Time 3495000 6990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41764e+03 2.37442e+04 1.70676e+04 1.92617e+02 2.87497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29193e+04 -2.29006e+03 -1.48831e+05 5.78588e+02 -1.35164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54980e+04 -7.96664e+04 3.03406e+04 3.05542e+02 4.64496e+02 Constr. rmsd 3.21417e-06 DD step 3499999 vol min/aver 0.304 load imb.: force 6.6% pme mesh/force 1.338 Step Time 3500000 7000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41343e+03 2.40434e+04 1.65575e+04 1.95352e+02 2.74328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31850e+04 -2.67974e+03 -1.48970e+05 5.99390e+02 -1.36282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46457e+04 -8.16367e+04 3.07038e+04 3.00850e+02 -3.31950e+02 Constr. rmsd 3.15901e-06 DD step 3504999 vol min/aver 0.340 load imb.: force 26.8% pme mesh/force 1.124 Step Time 3505000 7010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33708e+03 2.38918e+04 1.67015e+04 1.43700e+02 2.71373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29436e+04 -2.89285e+03 -1.48435e+05 5.68037e+02 -1.35916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49387e+04 -8.09770e+04 3.08788e+04 3.02463e+02 -1.05389e+02 Constr. rmsd 3.20553e-06 DD step 3509999 vol min/aver 0.325 load imb.: force 21.7% pme mesh/force 1.205 Step Time 3510000 7020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56616e+03 2.37623e+04 1.66750e+04 2.07225e+02 2.81271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28842e+04 -2.69743e+03 -1.48459e+05 5.44500e+02 -1.35473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61814e+04 -7.92913e+04 3.11962e+04 3.09305e+02 -1.37446e+02 Constr. rmsd 3.27443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3514999 vol min/aver 0.296! load imb.: force 8.3% pme mesh/force 1.164 Step Time 3515000 7030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39580e+03 2.44510e+04 1.68110e+04 1.58678e+02 2.93965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28242e+04 -2.40082e+03 -1.48655e+05 5.92131e+02 -1.34532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53597e+04 -7.91724e+04 3.11235e+04 3.04781e+02 4.39952e+02 Constr. rmsd 3.30343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3519999 vol min/aver 0.283! load imb.: force 8.8% pme mesh/force 1.204 Step Time 3520000 7040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33868e+03 2.36867e+04 1.66162e+04 1.81606e+02 2.75445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26019e+04 -2.80627e+03 -1.48667e+05 6.02005e+02 -1.35895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44661e+04 -8.14290e+04 3.13973e+04 2.99861e+02 -1.69551e+01 Constr. rmsd 3.28913e-06 DD step 3524999 vol min/aver 0.291 load imb.: force 6.6% pme mesh/force 1.212 Step Time 3525000 7050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30994e+03 2.41929e+04 1.66818e+04 1.89082e+02 2.83317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.23218e+04 -2.09871e+03 -1.50001e+05 6.02922e+02 -1.35612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46793e+04 -8.09329e+04 3.15667e+04 3.01035e+02 -4.90824e+01 Constr. rmsd 3.13257e-06 DD step 3529999 vol min/aver 0.307 load imb.: force 7.5% pme mesh/force 1.219 Step Time 3530000 7060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34447e+03 2.38573e+04 1.67479e+04 2.11703e+02 2.85056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31189e+04 -2.37077e+03 -1.48873e+05 6.13091e+02 -1.35738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51709e+04 -8.05672e+04 3.16273e+04 3.03741e+02 2.18514e+02 Constr. rmsd 3.27277e-06 DD step 3534999 vol min/aver 0.311 load imb.: force 6.9% pme mesh/force 1.200 Step Time 3535000 7070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47940e+03 2.40905e+04 1.67924e+04 1.63134e+02 2.84915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29927e+04 -2.95836e+03 -1.49221e+05 5.71073e+02 -1.36226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47476e+04 -8.14786e+04 3.21358e+04 3.01411e+02 2.53047e+02 Constr. rmsd 3.03379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3539999 vol min/aver 0.299! load imb.: force 4.7% pme mesh/force 1.194 Step Time 3540000 7080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48378e+03 2.38921e+04 1.65815e+04 1.91924e+02 2.78441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34157e+04 -2.01852e+03 -1.48732e+05 5.88283e+02 -1.35644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49442e+04 -8.06996e+04 3.16473e+04 3.02493e+02 -1.36297e+01 Constr. rmsd 3.14016e-06 DD step 3544999 vol min/aver 0.352 load imb.: force 7.9% pme mesh/force 1.193 Step Time 3545000 7090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44236e+03 2.36813e+04 1.68571e+04 1.66992e+02 2.88232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32323e+04 -3.21154e+03 -1.47717e+05 5.34038e+02 -1.35597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54803e+04 -8.01164e+04 3.21610e+04 3.05445e+02 -1.77355e+02 Constr. rmsd 3.34685e-06 DD step 3549999 vol min/aver 0.351 load imb.: force 5.7% pme mesh/force 1.196 Step Time 3550000 7100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42992e+03 2.36710e+04 1.66706e+04 1.87765e+02 2.90325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33042e+04 -1.62218e+03 -1.48854e+05 5.80033e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57377e+04 -7.95997e+04 3.20499e+04 3.06862e+02 4.67207e+02 Constr. rmsd 3.20008e-06 DD step 3554999 vol min/aver 0.339 load imb.: force 7.0% pme mesh/force 1.295 Step Time 3555000 7110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41952e+03 2.37906e+04 1.68236e+04 1.54446e+02 2.83753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33529e+04 -1.76988e+03 -1.49357e+05 5.54370e+02 -1.35900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48759e+04 -8.10237e+04 3.22464e+04 3.02117e+02 -1.44852e+02 Constr. rmsd 3.11865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3559999 vol min/aver 0.337! load imb.: force 19.7% pme mesh/force 1.148 Step Time 3560000 7120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27037e+03 2.41150e+04 1.68699e+04 1.64080e+02 2.84498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34072e+04 -3.11932e+03 -1.47270e+05 6.15336e+02 -1.34917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51150e+04 -7.98019e+04 3.25508e+04 3.03433e+02 -5.51792e+01 Constr. rmsd 3.26899e-06 DD step 3564999 vol min/aver 0.385 load imb.: force 6.6% pme mesh/force 1.248 Step Time 3565000 7130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27748e+03 2.39575e+04 1.67749e+04 2.08544e+02 2.68292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32072e+04 -2.40556e+03 -1.49788e+05 5.37826e+02 -1.36961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46046e+04 -8.23565e+04 3.28887e+04 3.00624e+02 -7.76846e+00 Constr. rmsd 3.12988e-06 DD step 3569999 vol min/aver 0.409 load imb.: force 9.7% pme mesh/force 1.273 Step Time 3570000 7140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32124e+03 2.33887e+04 1.68664e+04 1.66891e+02 2.83326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31934e+04 -1.73163e+03 -1.49895e+05 5.47376e+02 -1.36696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50531e+04 -8.16427e+04 3.27439e+04 3.03093e+02 -9.55854e+01 Constr. rmsd 3.11537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3574999 vol min/aver 0.276! load imb.: force 7.5% pme mesh/force 1.202 Step Time 3575000 7150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35816e+03 2.43046e+04 1.69929e+04 1.99847e+02 2.74683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34664e+04 -2.39900e+03 -1.47988e+05 5.48634e+02 -1.34702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51466e+04 -7.95559e+04 3.28521e+04 3.03608e+02 -1.41164e+02 Constr. rmsd 3.17191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3579999 vol min/aver 0.271! load imb.: force 8.1% pme mesh/force 1.069 Step Time 3580000 7160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50217e+03 2.42196e+04 1.67079e+04 1.81133e+02 2.77235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30441e+04 -2.17887e+03 -1.49160e+05 5.98608e+02 -1.35401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53101e+04 -8.00912e+04 3.31052e+04 3.04508e+02 -1.81644e+02 Constr. rmsd 3.21409e-06 DD step 3584999 vol min/aver 0.306 load imb.: force 6.5% pme mesh/force 1.224 Step Time 3585000 7170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30246e+03 2.42840e+04 1.68071e+04 1.69290e+02 2.92536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34811e+04 -2.62359e+03 -1.49046e+05 5.77788e+02 -1.36085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46519e+04 -8.14332e+04 3.32781e+04 3.00884e+02 -1.82521e+02 Constr. rmsd 3.11656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3589999 vol min/aver 0.305! load imb.: force 13.7% pme mesh/force 1.182 Step Time 3590000 7180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29371e+03 2.38487e+04 1.69511e+04 1.72569e+02 2.87847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34703e+04 -1.84486e+03 -1.49534e+05 5.46781e+02 -1.36158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50202e+04 -8.11377e+04 3.35969e+04 3.02912e+02 5.18023e+02 Constr. rmsd 3.22067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3594999 vol min/aver 0.338! load imb.: force 10.1% pme mesh/force 1.217 Step Time 3595000 7190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42715e+03 2.41734e+04 1.67960e+04 2.17036e+02 2.91407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30403e+04 -2.42307e+03 -1.48904e+05 5.98505e+02 -1.35241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49737e+04 -8.02675e+04 3.37211e+04 3.02655e+02 2.58107e+02 Constr. rmsd 3.01454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3599999 vol min/aver 0.267! load imb.: force 14.0% pme mesh/force 1.239 Step Time 3600000 7200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29682e+03 2.39376e+04 1.67543e+04 1.53114e+02 2.83711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31025e+04 -2.17283e+03 -1.49054e+05 5.61075e+02 -1.35789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53140e+04 -8.04749e+04 3.38367e+04 3.04529e+02 6.00471e+02 Constr. rmsd 3.11323e-06 DD step 3604999 vol min/aver 0.348 load imb.: force 5.0% pme mesh/force 1.215 Step Time 3605000 7210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24050e+03 2.40444e+04 1.66872e+04 1.72470e+02 2.78141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31664e+04 -2.54940e+03 -1.49288e+05 5.64064e+02 -1.36513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56002e+04 -8.09133e+04 3.42549e+04 3.06105e+02 4.23391e+02 Constr. rmsd 3.19443e-06 DD step 3609999 vol min/aver 0.287 load imb.: force 5.5% pme mesh/force 1.313 Step Time 3610000 7220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34692e+03 2.38975e+04 1.68478e+04 1.78372e+02 2.98375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32642e+04 -2.78190e+03 -1.48385e+05 5.45565e+02 -1.35631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51088e+04 -8.05221e+04 3.41774e+04 3.03400e+02 1.76531e+00 Constr. rmsd 3.16466e-06 DD step 3614999 vol min/aver 0.351 load imb.: force 5.7% pme mesh/force 1.281 Step Time 3615000 7230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41328e+03 2.44039e+04 1.67998e+04 2.05973e+02 2.82077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30733e+04 -2.09342e+03 -1.48479e+05 5.85917e+02 -1.34416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58110e+04 -7.86047e+04 3.41612e+04 3.07266e+02 -2.50422e+02 Constr. rmsd 3.13323e-06 DD step 3619999 vol min/aver 0.358 load imb.: force 6.3% pme mesh/force 1.281 Step Time 3620000 7240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34919e+03 2.36894e+04 1.68065e+04 1.70264e+02 2.65932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31924e+04 -2.97910e+03 -1.47830e+05 5.62463e+02 -1.35764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52281e+04 -8.05359e+04 3.43578e+04 3.04056e+02 -6.35097e+02 Constr. rmsd 3.32166e-06 DD step 3624999 vol min/aver 0.403 load imb.: force 8.3% pme mesh/force 1.182 Step Time 3625000 7250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34314e+03 2.37840e+04 1.65429e+04 1.72945e+02 2.91081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30652e+04 -1.82769e+03 -1.49327e+05 5.77644e+02 -1.35888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40992e+04 -8.17889e+04 3.43824e+04 2.97841e+02 4.52710e+02 Constr. rmsd 3.38220e-06 DD step 3629999 vol min/aver 0.363 load imb.: force 6.7% pme mesh/force 1.245 Step Time 3630000 7260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25818e+03 2.39415e+04 1.68473e+04 2.04374e+02 2.87122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35027e+04 -1.63754e+03 -1.49505e+05 5.74595e+02 -1.35948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49048e+04 -8.10434e+04 3.47449e+04 3.02276e+02 3.71863e+02 Constr. rmsd 3.26596e-06 DD step 3634999 vol min/aver 0.365 load imb.: force 5.0% pme mesh/force 1.222 Step Time 3635000 7270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30891e+03 2.38072e+04 1.68841e+04 1.90993e+02 2.81694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33342e+04 -3.04518e+03 -1.47968e+05 5.97705e+02 -1.35742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53286e+04 -8.04134e+04 3.51641e+04 3.04609e+02 -2.05401e+02 Constr. rmsd 3.28209e-06 DD step 3639999 vol min/aver 0.352 load imb.: force 6.3% pme mesh/force 1.216 Step Time 3640000 7280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37714e+03 2.38489e+04 1.67639e+04 1.47049e+02 2.92542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34597e+04 -2.35963e+03 -1.48837e+05 5.71028e+02 -1.36022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53706e+04 -8.06519e+04 3.52332e+04 3.04841e+02 3.15748e+02 Constr. rmsd 3.25934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3644999 vol min/aver 0.359! load imb.: force 6.5% pme mesh/force 1.171 Step Time 3645000 7290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33445e+03 2.41153e+04 1.68193e+04 1.48223e+02 2.87821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34357e+04 -2.81622e+03 -1.47697e+05 5.39566e+02 -1.35114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56527e+04 -7.94615e+04 3.54278e+04 3.06394e+02 2.10617e+02 Constr. rmsd 3.21850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3649999 vol min/aver 0.332! load imb.: force 5.8% pme mesh/force 1.211 Step Time 3650000 7300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51443e+03 2.44294e+04 1.69471e+04 1.61437e+02 2.72445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36654e+04 -2.31931e+03 -1.47507e+05 5.69384e+02 -1.34146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42833e+04 -7.98622e+04 3.53739e+04 2.98855e+02 -1.77327e+02 Constr. rmsd 3.15838e-06 DD step 3654999 vol min/aver 0.363 load imb.: force 8.2% pme mesh/force 1.193 Step Time 3655000 7310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43075e+03 2.40463e+04 1.69322e+04 1.74737e+02 2.85127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36128e+04 -2.10596e+03 -1.49382e+05 5.75392e+02 -1.36090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50462e+04 -8.10438e+04 3.55918e+04 3.03055e+02 -2.05549e+02 Constr. rmsd 3.17249e-06 DD step 3659999 vol min/aver 0.350 load imb.: force 10.4% pme mesh/force 1.182 Step Time 3660000 7320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27232e+03 2.38222e+04 1.68475e+04 1.62635e+02 2.83860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31856e+04 -2.09653e+03 -1.49769e+05 5.78318e+02 -1.36530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45104e+04 -8.20191e+04 3.59713e+04 3.00105e+02 3.64906e+02 Constr. rmsd 3.06300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3664999 vol min/aver 0.382! load imb.: force 13.8% pme mesh/force 1.237 Step Time 3665000 7330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36929e+03 2.41561e+04 1.67852e+04 1.82825e+02 2.71590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34736e+04 -3.04114e+03 -1.47651e+05 5.44900e+02 -1.35411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48039e+04 -8.06076e+04 3.60323e+04 3.01721e+02 6.04993e+01 Constr. rmsd 3.21847e-06 DD step 3669999 vol min/aver 0.383 load imb.: force 5.9% pme mesh/force 1.233 Step Time 3670000 7340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52852e+03 2.41466e+04 1.69191e+04 1.99935e+02 2.75938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35709e+04 -3.05292e+03 -1.47107e+05 6.00381e+02 -1.34577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56611e+04 -7.89158e+04 3.58321e+04 3.06440e+02 -2.50742e+02 Constr. rmsd 3.24931e-06 DD step 3674999 vol min/aver 0.386 load imb.: force 6.4% pme mesh/force 1.212 Step Time 3675000 7350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52909e+03 2.36195e+04 1.68426e+04 1.68617e+02 2.72158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38807e+04 -2.56774e+03 -1.48504e+05 6.13453e+02 -1.36458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44514e+04 -8.20062e+04 3.62573e+04 2.99780e+02 -1.39641e+02 Constr. rmsd 3.05637e-06 DD step 3679999 vol min/aver 0.336 load imb.: force 7.7% pme mesh/force 1.231 Step Time 3680000 7360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34931e+03 2.43081e+04 1.70241e+04 1.72203e+02 2.89033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39615e+04 -2.78863e+03 -1.48362e+05 5.96157e+02 -1.35772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49006e+04 -8.08715e+04 3.64674e+04 3.02253e+02 2.69684e+01 Constr. rmsd 3.09478e-06 DD step 3684999 vol min/aver 0.328 load imb.: force 7.2% pme mesh/force 1.218 Step Time 3685000 7370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28236e+03 2.39401e+04 1.67545e+04 1.29727e+02 2.78250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36579e+04 -2.41681e+03 -1.48504e+05 5.52241e+02 -1.36137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50088e+04 -8.11284e+04 3.66994e+04 3.02849e+02 -2.76490e+02 Constr. rmsd 3.20382e-06 DD step 3689999 vol min/aver 0.344 load imb.: force 5.7% pme mesh/force 1.192 Step Time 3690000 7380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32820e+03 2.44829e+04 1.67326e+04 1.84657e+02 2.69026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31958e+04 -2.75156e+03 -1.47993e+05 5.88699e+02 -1.34933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51239e+04 -7.98087e+04 3.65187e+04 3.03483e+02 -3.44014e+02 Constr. rmsd 3.19701e-06 DD step 3694999 vol min/aver 0.379 load imb.: force 9.0% pme mesh/force 1.202 Step Time 3695000 7390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40828e+03 2.41696e+04 1.70362e+04 1.66970e+02 2.76409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36280e+04 -2.30706e+03 -1.48358e+05 5.67403e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51917e+04 -7.99887e+04 3.68261e+04 3.03856e+02 -8.17632e+00 Constr. rmsd 3.20289e-06 DD step 3699999 vol min/aver 0.333 load imb.: force 6.1% pme mesh/force 1.198 Step Time 3700000 7400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31882e+03 2.40504e+04 1.67041e+04 1.77788e+02 2.86531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35177e+04 -3.14123e+03 -1.47217e+05 5.64756e+02 -1.35195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56646e+04 -7.95302e+04 3.71816e+04 3.06459e+02 1.14374e+02 Constr. rmsd 3.12067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3704999 vol min/aver 0.291! load imb.: force 6.0% pme mesh/force 1.224 Step Time 3705000 7410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33253e+03 2.43140e+04 1.67576e+04 1.98717e+02 2.78811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36340e+04 -1.97887e+03 -1.49293e+05 6.05700e+02 -1.35910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52747e+04 -8.06350e+04 3.71998e+04 3.04313e+02 1.73931e+01 Constr. rmsd 3.26910e-06 DD step 3709999 vol min/aver 0.289 load imb.: force 5.9% pme mesh/force 1.181 Step Time 3710000 7420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38391e+03 2.42810e+04 1.69037e+04 1.83698e+02 2.76577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35552e+04 -2.12557e+03 -1.49009e+05 5.47954e+02 -1.35624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55417e+04 -8.00824e+04 3.74006e+04 3.05783e+02 -1.29447e+01 Constr. rmsd 3.26355e-06 DD step 3714999 vol min/aver 0.310 load imb.: force 13.5% pme mesh/force 1.310 Step Time 3715000 7430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37056e+03 2.41475e+04 1.68266e+04 1.86133e+02 2.72870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30987e+04 -1.95047e+03 -1.49165e+05 5.81006e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52187e+04 -8.01550e+04 3.72989e+04 3.04005e+02 -1.69072e+02 Constr. rmsd 3.03857e-06 DD step 3719999 vol min/aver 0.307 load imb.: force 5.3% pme mesh/force 1.410 Step Time 3720000 7440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59908e+03 2.41542e+04 1.67709e+04 1.63199e+02 2.85157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34365e+04 -2.59872e+03 -1.47714e+05 5.61308e+02 -1.34649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50890e+04 -7.95598e+04 3.75811e+04 3.03291e+02 -1.65287e+02 Constr. rmsd 3.27687e-06 DD step 3724999 vol min/aver 0.320 load imb.: force 5.6% pme mesh/force 1.243 Step Time 3725000 7450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53517e+03 2.38600e+04 1.68510e+04 1.79430e+02 2.79544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35526e+04 -2.04052e+03 -1.49374e+05 5.52163e+02 -1.36194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44811e+04 -8.17128e+04 3.78163e+04 2.99944e+02 -7.16054e+01 Constr. rmsd 3.10747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3729999 vol min/aver 0.290! load imb.: force 5.6% pme mesh/force 1.212 Step Time 3730000 7460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38802e+03 2.40386e+04 1.66232e+04 1.93206e+02 2.78257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32056e+04 -2.03136e+03 -1.49196e+05 5.83491e+02 -1.35824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49291e+04 -8.08950e+04 3.79092e+04 3.02410e+02 -1.64162e+02 Constr. rmsd 3.19139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3734999 vol min/aver 0.297! load imb.: force 4.0% pme mesh/force 1.214 Step Time 3735000 7470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42731e+03 2.41363e+04 1.67891e+04 1.84754e+02 2.70542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32502e+04 -1.79186e+03 -1.48884e+05 5.30114e+02 -1.35153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52161e+04 -7.99370e+04 3.81907e+04 3.03990e+02 -1.93436e+02 Constr. rmsd 3.15022e-06 DD step 3739999 vol min/aver 0.326 load imb.: force 5.1% pme mesh/force 1.235 Step Time 3740000 7480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35568e+03 2.39030e+04 1.68100e+04 1.58567e+02 2.85818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32683e+04 -2.56571e+03 -1.48956e+05 5.98226e+02 -1.36106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50291e+04 -8.10768e+04 3.82495e+04 3.02961e+02 4.19394e+02 Constr. rmsd 3.19990e-06 DD step 3744999 vol min/aver 0.362 load imb.: force 5.0% pme mesh/force 1.225 Step Time 3745000 7490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36268e+03 2.38171e+04 1.68593e+04 1.49173e+02 2.71417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36359e+04 -2.97893e+03 -1.48064e+05 5.66870e+02 -1.36209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51111e+04 -8.10982e+04 3.85607e+04 3.03412e+02 -3.03872e+01 Constr. rmsd 3.16611e-06 DD step 3749999 vol min/aver 0.313 load imb.: force 4.5% pme mesh/force 1.222 Step Time 3750000 7500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49453e+03 2.39879e+04 1.69256e+04 1.53244e+02 2.64462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36131e+04 -2.60412e+03 -1.47925e+05 5.33143e+02 -1.35403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43161e+04 -8.10866e+04 3.84742e+04 2.99035e+02 -3.56659e+02 Constr. rmsd 3.13322e-06 DD step 3754999 vol min/aver 0.296 load imb.: force 7.1% pme mesh/force 1.428 Step Time 3755000 7510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40500e+03 2.39261e+04 1.66742e+04 1.47037e+02 2.74746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32631e+04 -1.89394e+03 -1.48980e+05 5.86837e+02 -1.35650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47401e+04 -8.09100e+04 3.86423e+04 3.01370e+02 -6.32654e+00 Constr. rmsd 3.14191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3759999 vol min/aver 0.328! load imb.: force 8.2% pme mesh/force 1.223 Step Time 3760000 7520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39358e+03 2.41074e+04 1.68296e+04 1.64621e+02 2.80229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35971e+04 -1.94196e+03 -1.49209e+05 5.60907e+02 -1.35890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50362e+04 -8.08536e+04 3.89361e+04 3.03000e+02 2.48652e+02 Constr. rmsd 3.31344e-06 DD step 3764999 vol min/aver 0.344 load imb.: force 9.2% pme mesh/force 1.307 Step Time 3765000 7530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43833e+03 2.44065e+04 1.67183e+04 1.70757e+02 2.80679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33560e+04 -2.29926e+03 -1.48507e+05 5.99162e+02 -1.35022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53236e+04 -7.96984e+04 3.90571e+04 3.04582e+02 2.62874e+02 Constr. rmsd 3.26984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3769999 vol min/aver 0.312! load imb.: force 9.2% pme mesh/force 1.202 Step Time 3770000 7540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38201e+03 2.40349e+04 1.69181e+04 1.77027e+02 2.84672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38117e+04 -1.70523e+03 -1.49383e+05 5.59471e+02 -1.35981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48225e+04 -8.11589e+04 3.93323e+04 3.01823e+02 -1.25979e+02 Constr. rmsd 3.21626e-06 DD step 3774999 vol min/aver 0.329 load imb.: force 5.3% pme mesh/force 1.263 Step Time 3775000 7550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31674e+03 2.37773e+04 1.68319e+04 1.68769e+02 2.81186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36609e+04 -2.11390e+03 -1.48473e+05 5.57559e+02 -1.35784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37867e+04 -8.19971e+04 3.93500e+04 2.96121e+02 5.44600e+01 Constr. rmsd 3.21155e-06 DD step 3779999 vol min/aver 0.337 load imb.: force 5.5% pme mesh/force 1.216 Step Time 3780000 7560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34195e+03 2.41158e+04 1.67985e+04 1.47074e+02 2.87641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35723e+04 -2.73440e+03 -1.47498e+05 5.56890e+02 -1.34968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49486e+04 -8.00191e+04 3.95817e+04 3.02517e+02 1.68905e+02 Constr. rmsd 3.26142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3784999 vol min/aver 0.322! load imb.: force 7.2% pme mesh/force 1.182 Step Time 3785000 7570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28591e+03 2.39915e+04 1.66255e+04 1.63990e+02 2.87522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32388e+04 -2.35046e+03 -1.48948e+05 5.73710e+02 -1.36021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46531e+04 -8.13683e+04 3.97235e+04 3.00891e+02 1.43825e+02 Constr. rmsd 3.31447e-06 DD step 3789999 vol min/aver 0.340 load imb.: force 5.7% pme mesh/force 1.170 Step Time 3790000 7580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40017e+03 2.39680e+04 1.67134e+04 1.52753e+02 2.80465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37779e+04 -1.62203e+03 -1.49455e+05 5.44577e+02 -1.36271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53729e+04 -8.08984e+04 4.00015e+04 3.04853e+02 1.37882e+02 Constr. rmsd 3.14015e-06 DD step 3794999 vol min/aver 0.327 load imb.: force 6.2% pme mesh/force 1.215 Step Time 3795000 7590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46748e+03 2.37421e+04 1.67848e+04 1.37079e+02 2.83610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38110e+04 -2.65378e+03 -1.48008e+05 5.76266e+02 -1.35929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41499e+04 -8.17792e+04 4.00527e+04 2.98121e+02 -2.93057e+02 Constr. rmsd 3.13605e-06 DD step 3799999 vol min/aver 0.310 load imb.: force 10.5% pme mesh/force 1.163 Step Time 3800000 7600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27401e+03 2.41224e+04 1.68561e+04 1.64564e+02 2.82393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36825e+04 -2.54753e+03 -1.47372e+05 5.68085e+02 -1.34792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54563e+04 -7.93361e+04 4.03217e+04 3.05313e+02 1.67054e+02 Constr. rmsd 3.15640e-06 DD step 3804999 vol min/aver 0.413 load imb.: force 9.4% pme mesh/force 1.288 Step Time 3805000 7610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22052e+03 2.36957e+04 1.67978e+04 1.53426e+02 2.85024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33259e+04 -2.84436e+03 -1.48400e+05 5.99754e+02 -1.36253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49561e+04 -8.12968e+04 4.04357e+04 3.02559e+02 2.07373e+02 Constr. rmsd 3.31874e-06 DD step 3809999 vol min/aver 0.347 load imb.: force 6.1% pme mesh/force 1.235 Step Time 3810000 7620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55148e+03 2.40837e+04 1.68072e+04 1.81108e+02 2.77828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37808e+04 -2.90444e+03 -1.47762e+05 5.77774e+02 -1.35468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51644e+04 -8.03035e+04 4.06331e+04 3.03706e+02 -3.42843e+02 Constr. rmsd 3.18185e-06 DD step 3814999 vol min/aver 0.326 load imb.: force 8.3% pme mesh/force 1.220 Step Time 3815000 7630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38049e+03 2.41205e+04 1.69350e+04 1.60842e+02 2.82421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37036e+04 -2.29350e+03 -1.48614e+05 5.79744e+02 -1.35611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42688e+04 -8.13420e+04 4.07564e+04 2.98775e+02 1.71257e+02 Constr. rmsd 3.02614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3819999 vol min/aver 0.367! load imb.: force 6.2% pme mesh/force 1.233 Step Time 3820000 7640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26705e+03 2.42759e+04 1.67840e+04 1.84466e+02 2.78573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38455e+04 -2.75352e+03 -1.48228e+05 5.70775e+02 -1.35959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53971e+04 -8.05618e+04 4.08001e+04 3.04987e+02 -8.16711e+01 Constr. rmsd 3.17442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3824999 vol min/aver 0.301! load imb.: force 7.3% pme mesh/force 1.247 Step Time 3825000 7650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31876e+03 2.40898e+04 1.69495e+04 1.72132e+02 2.83350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39340e+04 -2.94093e+03 -1.47991e+05 5.91430e+02 -1.35910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44811e+04 -8.14293e+04 4.11050e+04 2.99944e+02 -2.50014e+02 Constr. rmsd 3.21313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3829999 vol min/aver 0.306! load imb.: force 6.3% pme mesh/force 1.280 Step Time 3830000 7660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38136e+03 2.37341e+04 1.71567e+04 1.30406e+02 2.84283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38626e+04 -2.57845e+03 -1.48911e+05 5.26341e+02 -1.36580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44346e+04 -8.21452e+04 4.12032e+04 2.99688e+02 -1.18373e+02 Constr. rmsd 3.17971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3834999 vol min/aver 0.310! load imb.: force 5.5% pme mesh/force 1.251 Step Time 3835000 7670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29234e+03 2.36941e+04 1.68800e+04 1.68863e+02 2.87291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39185e+04 -2.53927e+03 -1.48164e+05 5.57376e+02 -1.36156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53678e+04 -8.07886e+04 4.12066e+04 3.04825e+02 -2.79784e+02 Constr. rmsd 3.13776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3839999 vol min/aver 0.316! load imb.: force 12.5% pme mesh/force 1.227 Step Time 3840000 7680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49457e+03 2.40926e+04 1.69332e+04 1.41730e+02 2.77466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42418e+04 -1.98144e+03 -1.48230e+05 5.55671e+02 -1.35461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53335e+04 -8.01278e+04 4.13447e+04 3.04636e+02 -1.43483e+02 Constr. rmsd 3.27608e-06 DD step 3844999 vol min/aver 0.304 load imb.: force 6.3% pme mesh/force 1.170 Step Time 3845000 7690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57047e+03 2.39039e+04 1.68139e+04 1.91806e+02 2.90323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39284e+04 -2.11012e+03 -1.48531e+05 5.64628e+02 -1.35622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56600e+04 -7.99617e+04 4.18944e+04 3.06434e+02 2.51783e+02 Constr. rmsd 3.31071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3849999 vol min/aver 0.316! load imb.: force 4.9% pme mesh/force 1.216 Step Time 3850000 7700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23519e+03 2.41641e+04 1.69840e+04 1.75586e+02 2.86561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39470e+04 -2.22960e+03 -1.49403e+05 5.41231e+02 -1.36614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46689e+04 -8.19446e+04 4.19115e+04 3.00978e+02 5.14749e+01 Constr. rmsd 3.10294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3854999 vol min/aver 0.277! load imb.: force 7.1% pme mesh/force 1.242 Step Time 3855000 7710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39462e+03 2.40688e+04 1.67716e+04 1.65606e+02 2.78352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42298e+04 -2.07142e+03 -1.48470e+05 5.67183e+02 -1.36020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50570e+04 -8.09631e+04 4.20308e+04 3.03115e+02 6.29164e+01 Constr. rmsd 3.12800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3859999 vol min/aver 0.272! load imb.: force 7.0% pme mesh/force 1.341 Step Time 3860000 7720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35943e+03 2.38985e+04 1.68778e+04 1.51464e+02 2.86743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40844e+04 -2.44066e+03 -1.48026e+05 5.61734e+02 -1.35835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44659e+04 -8.13687e+04 4.22049e+04 2.99860e+02 -1.48360e+01 Constr. rmsd 3.16097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3864999 vol min/aver 0.296! load imb.: force 6.5% pme mesh/force 1.242 Step Time 3865000 7730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25233e+03 2.43485e+04 1.66943e+04 1.87524e+02 2.78381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37978e+04 -2.98029e+03 -1.48031e+05 5.73961e+02 -1.35968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55036e+04 -8.04647e+04 4.23472e+04 3.05573e+02 1.85069e+02 Constr. rmsd 3.35209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3869999 vol min/aver 0.279! load imb.: force 5.7% pme mesh/force 1.212 Step Time 3870000 7740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39199e+03 2.40186e+04 1.67439e+04 1.52727e+02 2.81717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34361e+04 -2.14292e+03 -1.49714e+05 5.99928e+02 -1.36569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49272e+04 -8.16416e+04 4.24803e+04 3.02400e+02 -1.32286e+02 Constr. rmsd 3.05647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3874999 vol min/aver 0.290! load imb.: force 8.7% pme mesh/force 1.193 Step Time 3875000 7750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36019e+03 2.40980e+04 1.68152e+04 1.56551e+02 2.82309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34287e+04 -2.93915e+03 -1.48057e+05 6.06652e+02 -1.35565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53930e+04 -8.01723e+04 4.25718e+04 3.04964e+02 -4.91410e+02 Constr. rmsd 3.23515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3879999 vol min/aver 0.291! load imb.: force 6.3% pme mesh/force 1.203 Step Time 3880000 7760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49522e+03 2.37501e+04 1.68707e+04 1.89327e+02 2.84650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36714e+04 -2.66873e+03 -1.48035e+05 5.86904e+02 -1.35637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53213e+04 -8.03152e+04 4.28576e+04 3.04570e+02 -1.93259e+02 Constr. rmsd 3.27054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3884999 vol min/aver 0.292! load imb.: force 6.5% pme mesh/force 1.209 Step Time 3885000 7770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25281e+03 2.40335e+04 1.68908e+04 1.82065e+02 2.86322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37753e+04 -2.58866e+03 -1.48199e+05 5.86317e+02 -1.35754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53924e+04 -8.03615e+04 4.30189e+04 3.04961e+02 5.63088e+01 Constr. rmsd 3.14347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3889999 vol min/aver 0.265! load imb.: force 6.9% pme mesh/force 1.191 Step Time 3890000 7780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50050e+03 2.41806e+04 1.66981e+04 1.84541e+02 2.77153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36939e+04 -2.37132e+03 -1.47678e+05 5.95403e+02 -1.34813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53612e+04 -7.94519e+04 4.28815e+04 3.04789e+02 -1.52177e+02 Constr. rmsd 3.22029e-06 DD step 3894999 vol min/aver 0.336 load imb.: force 6.8% pme mesh/force 1.188 Step Time 3895000 7790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33406e+03 2.38021e+04 1.67758e+04 2.17988e+02 2.75608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39731e+04 -2.99923e+03 -1.47402e+05 5.51896e+02 -1.35936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53361e+04 -8.05999e+04 4.31412e+04 3.04651e+02 -2.38216e+02 Constr. rmsd 3.21491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3899999 vol min/aver 0.302! load imb.: force 5.8% pme mesh/force 1.259 Step Time 3900000 7800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39595e+03 2.42180e+04 1.67035e+04 1.53558e+02 2.71410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36071e+04 -2.63288e+03 -1.47752e+05 5.86410e+02 -1.35220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55702e+04 -7.96500e+04 4.32306e+04 3.05940e+02 1.35934e+01 Constr. rmsd 3.16260e-06 DD step 3904999 vol min/aver 0.383 load imb.: force 7.2% pme mesh/force 1.211 Step Time 3905000 7810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41792e+03 2.41403e+04 1.69158e+04 1.94355e+02 2.76429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36795e+04 -2.51201e+03 -1.47887e+05 5.38067e+02 -1.35107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48593e+04 -8.02481e+04 4.34721e+04 3.02026e+02 -2.84600e+02 Constr. rmsd 3.16195e-06 DD step 3909999 vol min/aver 0.332 load imb.: force 8.3% pme mesh/force 1.209 Step Time 3910000 7820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40004e+03 2.44665e+04 1.71000e+04 1.89710e+02 2.82226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37254e+04 -2.43336e+03 -1.48222e+05 5.83513e+02 -1.34819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53825e+04 -7.94362e+04 4.36520e+04 3.04906e+02 1.37429e+02 Constr. rmsd 3.17152e-06 DD step 3914999 vol min/aver 0.323 load imb.: force 7.1% pme mesh/force 1.219 Step Time 3915000 7830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37146e+03 2.44186e+04 1.70113e+04 1.42722e+02 2.86200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37998e+04 -2.74050e+03 -1.48357e+05 5.79126e+02 -1.35512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53337e+04 -8.01782e+04 4.39624e+04 3.04638e+02 -2.03613e+02 Constr. rmsd 3.18724e-06 DD step 3919999 vol min/aver 0.376 load imb.: force 6.7% pme mesh/force 1.228 Step Time 3920000 7840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24579e+03 2.40940e+04 1.68739e+04 1.93176e+02 2.86210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36478e+04 -2.37303e+03 -1.48905e+05 5.75877e+02 -1.36081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48474e+04 -8.12334e+04 4.42426e+04 3.01960e+02 -1.50277e+02 Constr. rmsd 3.08681e-06 DD step 3924999 vol min/aver 0.325 load imb.: force 4.9% pme mesh/force 1.209 Step Time 3925000 7850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25455e+03 2.42624e+04 1.68445e+04 1.46351e+02 2.77454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37661e+04 -2.38525e+03 -1.49207e+05 5.65656e+02 -1.36511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59505e+04 -8.05602e+04 4.42287e+04 3.08034e+02 -2.70371e+02 Constr. rmsd 3.20573e-06 DD step 3929999 vol min/aver 0.300 load imb.: force 4.8% pme mesh/force 1.183 Step Time 3930000 7860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49140e+03 2.38479e+04 1.65498e+04 1.61103e+02 2.78356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35193e+04 -2.81431e+03 -1.48283e+05 5.80366e+02 -1.36202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51603e+04 -8.10418e+04 4.42685e+04 3.03683e+02 -2.25025e+02 Constr. rmsd 3.28421e-06 DD step 3934999 vol min/aver 0.309 load imb.: force 4.7% pme mesh/force 1.241 Step Time 3935000 7870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34449e+03 2.39768e+04 1.67971e+04 1.87507e+02 2.85222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37648e+04 -2.83967e+03 -1.48280e+05 5.58607e+02 -1.36168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51272e+04 -8.10405e+04 4.45509e+04 3.03501e+02 1.81864e+02 Constr. rmsd 3.21135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3939999 vol min/aver 0.278! load imb.: force 7.7% pme mesh/force 1.258 Step Time 3940000 7880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43002e+03 2.37104e+04 1.68840e+04 2.19102e+02 2.88206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33051e+04 -2.46504e+03 -1.48725e+05 5.83707e+02 -1.35786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60704e+04 -7.97152e+04 4.46987e+04 3.08694e+02 3.13077e+02 Constr. rmsd 3.16726e-06 DD step 3944999 vol min/aver 0.302 load imb.: force 6.6% pme mesh/force 1.204 Step Time 3945000 7890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21778e+03 2.37767e+04 1.70777e+04 1.82636e+02 2.75203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35254e+04 -2.07785e+03 -1.49115e+05 5.94472e+02 -1.36117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49547e+04 -8.11624e+04 4.46786e+04 3.02551e+02 -5.10046e+02 Constr. rmsd 3.23472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3949999 vol min/aver 0.287! load imb.: force 11.4% pme mesh/force 1.222 Step Time 3950000 7900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50137e+03 2.38853e+04 1.69443e+04 1.66290e+02 2.87116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36499e+04 -2.35477e+03 -1.48073e+05 5.64618e+02 -1.35145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53481e+04 -7.97965e+04 4.50315e+04 3.04717e+02 2.94743e+02 Constr. rmsd 3.27828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3954999 vol min/aver 0.302! load imb.: force 6.9% pme mesh/force 1.196 Step Time 3955000 7910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38865e+03 2.42291e+04 1.69516e+04 1.58854e+02 2.81702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38215e+04 -2.85072e+03 -1.48605e+05 5.09911e+02 -1.36222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53634e+04 -8.08585e+04 4.53749e+04 3.04801e+02 -2.78375e+02 Constr. rmsd 3.24164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3959999 vol min/aver 0.290! load imb.: force 7.1% pme mesh/force 1.210 Step Time 3960000 7920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20977e+03 2.39185e+04 1.68680e+04 1.81748e+02 2.75497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36208e+04 -2.37131e+03 -1.48224e+05 5.56372e+02 -1.35727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50090e+04 -8.07180e+04 4.54272e+04 3.02850e+02 3.17291e+02 Constr. rmsd 3.33773e-06 DD step 3964999 vol min/aver 0.305 load imb.: force 7.8% pme mesh/force 1.229 Step Time 3965000 7930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24409e+03 2.37975e+04 1.70750e+04 1.56586e+02 2.96508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35889e+04 -1.91658e+03 -1.49899e+05 5.46297e+02 -1.36619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47999e+04 -8.18195e+04 4.56199e+04 3.01699e+02 4.83147e+02 Constr. rmsd 3.09208e-06 DD step 3969999 vol min/aver 0.278 load imb.: force 7.3% pme mesh/force 1.336 Step Time 3970000 7940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44205e+03 2.41675e+04 1.67982e+04 1.71590e+02 2.77519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38703e+04 -2.57816e+03 -1.47895e+05 5.93752e+02 -1.35395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53506e+04 -8.00448e+04 4.54385e+04 3.04731e+02 -3.10541e+02 Constr. rmsd 3.25765e-06 DD step 3974999 vol min/aver 0.296 load imb.: force 5.1% pme mesh/force 1.238 Step Time 3975000 7950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29904e+03 2.40866e+04 1.68525e+04 1.56635e+02 2.79120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41158e+04 -2.18828e+03 -1.48030e+05 5.90359e+02 -1.35557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51238e+04 -8.04335e+04 4.56422e+04 3.03482e+02 1.88028e+02 Constr. rmsd 3.20863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3979999 vol min/aver 0.283! load imb.: force 14.6% pme mesh/force 1.219 Step Time 3980000 7960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21765e+03 2.40840e+04 1.68471e+04 1.56396e+02 2.77968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35722e+04 -2.67910e+03 -1.47783e+05 5.58896e+02 -1.35391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51552e+04 -8.02356e+04 4.58507e+04 3.03655e+02 -5.71701e+02 Constr. rmsd 3.13030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3984999 vol min/aver 0.281! load imb.: force 8.6% pme mesh/force 1.238 Step Time 3985000 7970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42582e+03 2.39237e+04 1.71599e+04 1.84916e+02 2.82296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37225e+04 -2.24288e+03 -1.48223e+05 5.39698e+02 -1.35131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51169e+04 -8.00145e+04 4.60686e+04 3.03444e+02 5.09170e+02 Constr. rmsd 3.27443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3989999 vol min/aver 0.284! load imb.: force 6.5% pme mesh/force 1.191 Step Time 3990000 7980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63742e+03 2.36783e+04 1.69384e+04 1.74568e+02 2.77213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35744e+04 -3.15726e+03 -1.47928e+05 5.80394e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51034e+04 -8.07753e+04 4.62620e+04 3.03370e+02 -6.34505e+02 Constr. rmsd 3.24356e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3994999 vol min/aver 0.286! load imb.: force 8.4% pme mesh/force 1.169 Step Time 3995000 7990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32970e+03 2.41886e+04 1.70844e+04 1.45629e+02 2.86950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38987e+04 -2.65297e+03 -1.47654e+05 6.16475e+02 -1.34971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53665e+04 -7.96046e+04 4.63083e+04 3.04818e+02 2.66648e+02 Constr. rmsd 3.24051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3999999 vol min/aver 0.279! load imb.: force 6.4% pme mesh/force 1.194 Step Time 4000000 8000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28811e+03 2.41539e+04 1.69203e+04 1.68373e+02 2.91792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41044e+04 -2.24367e+03 -1.47602e+05 5.94364e+02 -1.34907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52063e+04 -7.97011e+04 4.65315e+04 3.03936e+02 1.83124e+01 Constr. rmsd 3.10483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4004999 vol min/aver 0.290! load imb.: force 5.6% pme mesh/force 1.271 Step Time 4005000 8010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30124e+03 2.40004e+04 1.69780e+04 1.84261e+02 2.92055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38907e+04 -2.23076e+03 -1.48641e+05 5.90651e+02 -1.35787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53552e+04 -8.04319e+04 4.68698e+04 3.04756e+02 2.94184e+02 Constr. rmsd 3.21806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4009999 vol min/aver 0.280! load imb.: force 6.6% pme mesh/force 1.256 Step Time 4010000 8020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52383e+03 2.41749e+04 1.70398e+04 1.81335e+02 2.82806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38528e+04 -2.65071e+03 -1.47981e+05 5.64715e+02 -1.35172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52121e+04 -7.99599e+04 4.68739e+04 3.03968e+02 -7.11941e+01 Constr. rmsd 3.19830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4014999 vol min/aver 0.276! load imb.: force 5.1% pme mesh/force 1.203 Step Time 4015000 8030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21314e+03 2.35428e+04 1.66780e+04 1.62205e+02 2.88943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38075e+04 -2.44661e+03 -1.48342e+05 5.74439e+02 -1.36536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50447e+04 -8.14914e+04 4.70951e+04 3.03047e+02 7.67134e+01 Constr. rmsd 3.36408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4019999 vol min/aver 0.276! load imb.: force 10.3% pme mesh/force 1.236 Step Time 4020000 8040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42394e+03 2.38579e+04 1.68632e+04 1.51135e+02 2.76344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42010e+04 -2.97995e+03 -1.47425e+05 6.10409e+02 -1.35936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58905e+04 -8.00450e+04 4.72466e+04 3.07703e+02 -8.19733e+02 Constr. rmsd 3.09018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4024999 vol min/aver 0.284! load imb.: force 6.9% pme mesh/force 1.232 Step Time 4025000 8050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23602e+03 2.40339e+04 1.67846e+04 1.31410e+02 2.89613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36803e+04 -2.92784e+03 -1.48305e+05 6.00282e+02 -1.36230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53509e+04 -8.08795e+04 4.74237e+04 3.04733e+02 -4.67503e+02 Constr. rmsd 3.27795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4029999 vol min/aver 0.283! load imb.: force 9.7% pme mesh/force 1.244 Step Time 4030000 8060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42948e+03 2.36717e+04 1.65872e+04 1.64903e+02 2.81503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38372e+04 -2.38290e+03 -1.48564e+05 5.77805e+02 -1.36538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47107e+04 -8.18273e+04 4.76452e+04 3.01208e+02 1.10957e+02 Constr. rmsd 3.22853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4034999 vol min/aver 0.287! load imb.: force 5.0% pme mesh/force 1.230 Step Time 4035000 8070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28890e+03 2.40688e+04 1.70647e+04 1.59617e+02 2.82434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41539e+04 -2.44084e+03 -1.48354e+05 6.25865e+02 -1.35916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46646e+04 -8.12515e+04 4.77653e+04 3.00954e+02 2.38603e+02 Constr. rmsd 3.10466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4039999 vol min/aver 0.285! load imb.: force 7.2% pme mesh/force 1.225 Step Time 4040000 8080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37888e+03 2.41005e+04 1.68730e+04 1.58977e+02 2.83939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37040e+04 -2.48230e+03 -1.47773e+05 5.35552e+02 -1.35073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49479e+04 -8.01254e+04 4.78268e+04 3.02514e+02 -2.42538e+02 Constr. rmsd 3.32645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4044999 vol min/aver 0.287! load imb.: force 6.5% pme mesh/force 1.219 Step Time 4045000 8090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28680e+03 2.42247e+04 1.68831e+04 1.39419e+02 2.86183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35810e+04 -2.56205e+03 -1.48569e+05 5.99051e+02 -1.35717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52369e+04 -8.04801e+04 4.81258e+04 3.04105e+02 -5.52204e+01 Constr. rmsd 3.28182e-06 DD step 4049999 vol min/aver 0.295 load imb.: force 5.3% pme mesh/force 1.239 Step Time 4050000 8100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29788e+03 2.44307e+04 1.67876e+04 1.88656e+02 2.76823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35637e+04 -2.45649e+03 -1.48261e+05 5.52791e+02 -1.35255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50705e+04 -8.01843e+04 4.82867e+04 3.03189e+02 -5.72884e+01 Constr. rmsd 3.09409e-06 DD step 4054999 vol min/aver 0.312 load imb.: force 9.7% pme mesh/force 1.339 Step Time 4055000 8110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38092e+03 2.41614e+04 1.70221e+04 1.66259e+02 2.85259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39869e+04 -2.69981e+03 -1.47979e+05 6.15276e+02 -1.35468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50506e+04 -8.04170e+04 4.83297e+04 3.03079e+02 -1.14224e+02 Constr. rmsd 3.25595e-06 DD step 4059999 vol min/aver 0.302 load imb.: force 8.5% pme mesh/force 1.190 Step Time 4060000 8120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35899e+03 2.41210e+04 1.69135e+04 1.84071e+02 2.81339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41158e+04 -2.66996e+03 -1.47590e+05 5.47541e+02 -1.35437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45793e+04 -8.08579e+04 4.83410e+04 3.00485e+02 -4.55985e+02 Constr. rmsd 3.13620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4064999 vol min/aver 0.286! load imb.: force 7.0% pme mesh/force 1.197 Step Time 4065000 8130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34614e+03 2.37944e+04 1.68278e+04 2.14678e+02 2.86794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37908e+04 -1.62254e+03 -1.48474e+05 5.60642e+02 -1.35276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57349e+04 -7.95410e+04 4.87075e+04 3.06846e+02 4.00578e+02 Constr. rmsd 3.24842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4069999 vol min/aver 0.276! load imb.: force 5.6% pme mesh/force 1.185 Step Time 4070000 8140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46198e+03 2.40269e+04 1.69840e+04 1.58804e+02 2.91046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37216e+04 -2.39607e+03 -1.48610e+05 5.62132e+02 -1.35623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49450e+04 -8.06783e+04 4.91936e+04 3.02498e+02 1.26897e+02 Constr. rmsd 3.15258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4074999 vol min/aver 0.285! load imb.: force 7.1% pme mesh/force 1.222 Step Time 4075000 8150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16798e+03 2.43172e+04 1.68268e+04 2.12472e+02 2.83899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37851e+04 -2.98794e+03 -1.47255e+05 5.57798e+02 -1.35107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59753e+04 -7.91319e+04 4.91675e+04 3.08170e+02 -2.19968e+02 Constr. rmsd 3.20647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4079999 vol min/aver 0.286! load imb.: force 5.1% pme mesh/force 1.213 Step Time 4080000 8160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25975e+03 2.40468e+04 1.68874e+04 1.46164e+02 2.91347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37429e+04 -3.31906e+03 -1.46452e+05 5.51076e+02 -1.34709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56801e+04 -7.90293e+04 4.92505e+04 3.06545e+02 3.47022e+02 Constr. rmsd 3.15786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4084999 vol min/aver 0.272! load imb.: force 7.9% pme mesh/force 1.372 Step Time 4085000 8170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30370e+03 2.36778e+04 1.69586e+04 1.69523e+02 2.87422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36581e+04 -2.88775e+03 -1.47820e+05 6.05168e+02 -1.35777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45435e+04 -8.12338e+04 4.94958e+04 3.00287e+02 2.09350e+02 Constr. rmsd 3.03528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4089999 vol min/aver 0.280! load imb.: force 7.7% pme mesh/force 1.417 Step Time 4090000 8180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41361e+03 2.35328e+04 1.68516e+04 1.82123e+02 2.74967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35089e+04 -2.78767e+03 -1.49047e+05 5.47992e+02 -1.37066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48833e+04 -8.21822e+04 4.97258e+04 3.02158e+02 -5.45992e+02 Constr. rmsd 3.08928e-06 DD step 4094999 vol min/aver 0.299 load imb.: force 6.1% pme mesh/force 1.200 Step Time 4095000 8190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30737e+03 2.40400e+04 1.69725e+04 1.84672e+02 2.84772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36631e+04 -2.28387e+03 -1.49087e+05 5.68313e+02 -1.36113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50036e+04 -8.11094e+04 4.98523e+04 3.02820e+02 -2.76239e+02 Constr. rmsd 3.23515e-06 DD step 4099999 vol min/aver 0.301 load imb.: force 8.4% pme mesh/force 1.155 Step Time 4100000 8200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35039e+03 2.38704e+04 1.70988e+04 1.82089e+02 2.81149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34271e+04 -2.38068e+03 -1.48355e+05 5.62224e+02 -1.35287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51626e+04 -8.01243e+04 4.99961e+04 3.03696e+02 -1.32237e+01 Constr. rmsd 3.25254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4104999 vol min/aver 0.323! load imb.: force 5.0% pme mesh/force 1.237 Step Time 4105000 8210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38366e+03 2.37260e+04 1.69464e+04 1.46817e+02 2.78135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34064e+04 -2.97066e+03 -1.47756e+05 5.23892e+02 -1.35625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52488e+04 -8.03762e+04 4.99493e+04 3.04171e+02 -1.53712e+02 Constr. rmsd 3.13190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4109999 vol min/aver 0.304! load imb.: force 7.0% pme mesh/force 1.201 Step Time 4110000 8220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39579e+03 2.40672e+04 1.69194e+04 1.85345e+02 2.81780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36612e+04 -2.80323e+03 -1.48359e+05 5.74864e+02 -1.35863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46486e+04 -8.12148e+04 5.02660e+04 3.00866e+02 1.19999e+02 Constr. rmsd 3.13067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4114999 vol min/aver 0.286! load imb.: force 10.8% pme mesh/force 1.257 Step Time 4115000 8230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40892e+03 2.38865e+04 1.69988e+04 1.81345e+02 2.85521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38463e+04 -2.19288e+03 -1.47972e+05 5.53674e+02 -1.35127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52241e+04 -7.99027e+04 5.05949e+04 3.04035e+02 1.75326e+02 Constr. rmsd 3.26731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4119999 vol min/aver 0.293! load imb.: force 5.9% pme mesh/force 1.288 Step Time 4120000 8240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47889e+03 2.37192e+04 1.71164e+04 1.55945e+02 2.86118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37839e+04 -2.53554e+03 -1.47457e+05 5.75052e+02 -1.34869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53590e+04 -7.95105e+04 5.04436e+04 3.04777e+02 -5.30572e+01 Constr. rmsd 3.12332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4124999 vol min/aver 0.286! load imb.: force 7.9% pme mesh/force 1.292 Step Time 4125000 8250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40454e+03 2.38418e+04 1.68937e+04 1.93359e+02 2.89972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36702e+04 -2.20144e+03 -1.49136e+05 5.77731e+02 -1.36197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47991e+04 -8.13980e+04 5.07364e+04 3.01694e+02 1.18252e+02 Constr. rmsd 3.20379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4129999 vol min/aver 0.292! load imb.: force 7.7% pme mesh/force 1.189 Step Time 4130000 8260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31761e+03 2.39882e+04 1.70733e+04 1.84541e+02 2.94662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34522e+04 -2.53030e+03 -1.48229e+05 5.62310e+02 -1.35139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50903e+04 -8.00491e+04 5.08478e+04 3.03298e+02 1.08172e+02 Constr. rmsd 3.25655e-06 DD step 4134999 vol min/aver 0.286 load imb.: force 6.3% pme mesh/force 1.213 Step Time 4135000 8270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25263e+03 2.41379e+04 1.69455e+04 1.79436e+02 2.86518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38479e+04 -2.04259e+03 -1.48721e+05 5.87009e+02 -1.35644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42720e+04 -8.13722e+04 5.12431e+04 2.98793e+02 4.01191e+01 Constr. rmsd 3.14272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4139999 vol min/aver 0.284! load imb.: force 5.5% pme mesh/force 1.301 Step Time 4140000 8280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56852e+03 2.37381e+04 1.70358e+04 1.62035e+02 2.89109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36469e+04 -2.63432e+03 -1.47976e+05 5.73956e+02 -1.35288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57776e+04 -7.95099e+04 5.12374e+04 3.07082e+02 4.35947e+02 Constr. rmsd 3.27283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4144999 vol min/aver 0.300! load imb.: force 13.2% pme mesh/force 1.370 Step Time 4145000 8290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22245e+03 2.37820e+04 1.70090e+04 1.91666e+02 2.93345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37018e+04 -2.57817e+03 -1.47870e+05 6.26663e+02 -1.35384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46149e+04 -8.07695e+04 5.11813e+04 3.00680e+02 -4.64690e+01 Constr. rmsd 3.06463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4149999 vol min/aver 0.281! load imb.: force 9.1% pme mesh/force 1.160 Step Time 4150000 8300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37858e+03 2.35458e+04 1.67469e+04 1.65817e+02 2.75812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35692e+04 -2.71876e+03 -1.48125e+05 5.34880e+02 -1.36283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37114e+04 -8.25719e+04 5.15656e+04 2.95706e+02 -1.64881e+02 Constr. rmsd 3.04940e-06 DD step 4154999 vol min/aver 0.310 load imb.: force 9.5% pme mesh/force 1.251 Step Time 4155000 8310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47579e+03 2.39240e+04 1.68602e+04 1.82529e+02 2.81905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35348e+04 -2.03340e+03 -1.49052e+05 5.82248e+02 -1.35776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54016e+04 -8.03744e+04 5.15864e+04 3.05012e+02 -2.52923e+02 Constr. rmsd 3.12638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4159999 vol min/aver 0.296! load imb.: force 5.4% pme mesh/force 1.256 Step Time 4160000 8320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25606e+03 2.40983e+04 1.69237e+04 1.46133e+02 2.85263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35836e+04 -2.37390e+03 -1.48467e+05 6.15525e+02 -1.35532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49258e+04 -8.06061e+04 5.18165e+04 3.02392e+02 2.23470e+02 Constr. rmsd 3.19021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4164999 vol min/aver 0.301! load imb.: force 5.6% pme mesh/force 1.214 Step Time 4165000 8330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56798e+03 2.39840e+04 1.68822e+04 1.68015e+02 2.82152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35147e+04 -2.46824e+03 -1.48501e+05 5.84561e+02 -1.35476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47847e+04 -8.06916e+04 5.20707e+04 3.01615e+02 3.24393e+02 Constr. rmsd 3.10654e-06 DD step 4169999 vol min/aver 0.317 load imb.: force 6.9% pme mesh/force 1.221 Step Time 4170000 8340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43779e+03 2.40518e+04 1.68713e+04 1.69327e+02 2.76038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34395e+04 -3.04293e+03 -1.47665e+05 5.58050e+02 -1.35299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49255e+04 -8.03736e+04 5.23984e+04 3.02391e+02 -4.46071e+02 Constr. rmsd 3.29934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4174999 vol min/aver 0.299! load imb.: force 10.1% pme mesh/force 1.185 Step Time 4175000 8350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39319e+03 2.42381e+04 1.66561e+04 1.44958e+02 2.77562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36740e+04 -2.86617e+03 -1.47904e+05 5.71665e+02 -1.35664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56030e+04 -8.00614e+04 5.24978e+04 3.06121e+02 -6.33376e+01 Constr. rmsd 3.18440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4179999 vol min/aver 0.289! load imb.: force 5.3% pme mesh/force 1.353 Step Time 4180000 8360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30656e+03 2.37123e+04 1.67744e+04 1.36454e+02 2.87661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32227e+04 -2.46746e+03 -1.48586e+05 5.58254e+02 -1.35911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49120e+04 -8.09991e+04 5.24648e+04 3.02316e+02 -4.61738e+02 Constr. rmsd 3.22441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4184999 vol min/aver 0.334! load imb.: force 5.8% pme mesh/force 1.242 Step Time 4185000 8370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28341e+03 2.40968e+04 1.71308e+04 1.73349e+02 2.84987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36405e+04 -2.20332e+03 -1.47672e+05 5.43852e+02 -1.34437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60583e+04 -7.83791e+04 5.26532e+04 3.08627e+02 2.40806e+02 Constr. rmsd 3.24605e-06 DD step 4189999 vol min/aver 0.333 load imb.: force 7.0% pme mesh/force 1.249 Step Time 4190000 8380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49339e+03 2.38867e+04 1.68490e+04 1.54566e+02 2.82242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33180e+04 -2.15801e+03 -1.49184e+05 5.91541e+02 -1.35862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49851e+04 -8.08770e+04 5.28637e+04 3.02719e+02 3.60453e+02 Constr. rmsd 3.12434e-06 DD step 4194999 vol min/aver 0.401 load imb.: force 6.5% pme mesh/force 1.223 Step Time 4195000 8390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47198e+03 2.39555e+04 1.69146e+04 1.71974e+02 2.79242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34061e+04 -2.76929e+03 -1.48104e+05 5.61259e+02 -1.35412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50277e+04 -8.03841e+04 5.29761e+04 3.02953e+02 -1.59415e+02 Constr. rmsd 3.11846e-06 DD step 4199999 vol min/aver 0.357 load imb.: force 6.3% pme mesh/force 1.245 Step Time 4200000 8400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23542e+03 2.43474e+04 1.68562e+04 1.72032e+02 2.86487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29875e+04 -2.12132e+03 -1.49221e+05 5.52161e+02 -1.35301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55682e+04 -7.97331e+04 5.31973e+04 3.05929e+02 1.94308e+02 Constr. rmsd 3.11696e-06 DD step 4204999 vol min/aver 0.408 load imb.: force 6.7% pme mesh/force 1.325 Step Time 4205000 8410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40999e+03 2.38421e+04 1.68394e+04 1.54907e+02 2.80230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34842e+04 -3.27598e+03 -1.47613e+05 5.76191e+02 -1.35748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45800e+04 -8.11680e+04 5.34231e+04 3.00488e+02 -2.90539e+02 Constr. rmsd 3.09027e-06 DD step 4209999 vol min/aver 0.306 load imb.: force 6.3% pme mesh/force 1.240 Step Time 4210000 8420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38279e+03 2.37327e+04 1.68756e+04 1.35951e+02 2.84457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31932e+04 -2.49177e+03 -1.48788e+05 5.63746e+02 -1.35938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49674e+04 -8.09701e+04 5.35350e+04 3.02621e+02 -3.05534e+02 Constr. rmsd 3.21769e-06 DD step 4214999 vol min/aver 0.341 load imb.: force 7.3% pme mesh/force 1.279 Step Time 4215000 8430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49163e+03 2.34453e+04 1.68776e+04 1.74245e+02 2.81233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33311e+04 -2.55451e+03 -1.48817e+05 5.69324e+02 -1.36332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57056e+04 -8.06265e+04 5.36818e+04 3.06685e+02 -4.95544e+02 Constr. rmsd 3.22745e-06 DD step 4219999 vol min/aver 0.326 load imb.: force 7.3% pme mesh/force 1.290 Step Time 4220000 8440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21148e+03 2.40577e+04 1.67884e+04 2.08637e+02 2.87430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30335e+04 -2.25174e+03 -1.49540e+05 5.69795e+02 -1.36115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48242e+04 -8.12903e+04 5.41836e+04 3.01833e+02 3.57772e+02 Constr. rmsd 3.18763e-06 DD step 4224999 vol min/aver 0.330 load imb.: force 5.7% pme mesh/force 1.269 Step Time 4225000 8450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46309e+03 2.40385e+04 1.71375e+04 1.92131e+02 2.90457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36867e+04 -2.58525e+03 -1.47460e+05 6.19346e+02 -1.34377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50075e+04 -7.93693e+04 5.41605e+04 3.02842e+02 9.49114e+01 Constr. rmsd 3.24355e-06 DD step 4229999 vol min/aver 0.371 load imb.: force 6.1% pme mesh/force 1.216 Step Time 4230000 8460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31801e+03 2.40232e+04 1.69259e+04 1.53667e+02 2.73858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37258e+04 -2.91966e+03 -1.47374e+05 5.49293e+02 -1.35311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55105e+04 -7.98004e+04 5.42506e+04 3.05611e+02 -2.38689e+02 Constr. rmsd 3.28250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4234999 vol min/aver 0.310! load imb.: force 8.6% pme mesh/force 1.158 Step Time 4235000 8470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23744e+03 2.39127e+04 1.68265e+04 1.53916e+02 2.87018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34584e+04 -2.29740e+03 -1.48401e+05 5.58984e+02 -1.35597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48561e+04 -8.07406e+04 5.42940e+04 3.02008e+02 4.83881e+02 Constr. rmsd 3.04697e-06 DD step 4239999 vol min/aver 0.310 load imb.: force 6.0% pme mesh/force 1.233 Step Time 4240000 8480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53546e+03 2.41750e+04 1.69254e+04 1.54351e+02 2.79238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35667e+04 -3.03187e+03 -1.47246e+05 6.12480e+02 -1.34650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50781e+04 -7.95714e+04 5.44122e+04 3.03231e+02 -3.64400e+02 Constr. rmsd 3.18691e-06 DD step 4244999 vol min/aver 0.368 load imb.: force 7.5% pme mesh/force 1.226 Step Time 4245000 8490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32409e+03 2.37290e+04 1.68207e+04 1.96891e+02 2.82703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31554e+04 -2.17038e+03 -1.49249e+05 5.36759e+02 -1.36140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47562e+04 -8.13842e+04 5.46693e+04 3.01458e+02 3.44870e+01 Constr. rmsd 3.18548e-06 DD step 4249999 vol min/aver 0.340 load imb.: force 5.9% pme mesh/force 1.208 Step Time 4250000 8500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34807e+03 2.40136e+04 1.66993e+04 1.66141e+02 2.80399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34076e+04 -2.18522e+03 -1.49208e+05 5.29842e+02 -1.36240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48813e+04 -8.13584e+04 5.48689e+04 3.02147e+02 1.15695e+02 Constr. rmsd 3.15627e-06 DD step 4254999 vol min/aver 0.375 load imb.: force 5.0% pme mesh/force 1.219 Step Time 4255000 8510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31492e+03 2.39814e+04 1.68267e+04 1.63403e+02 2.72024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36447e+04 -2.13497e+03 -1.48708e+05 5.91316e+02 -1.35890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52909e+04 -8.05993e+04 5.50584e+04 3.04402e+02 -5.49879e+02 Constr. rmsd 3.22120e-06 DD step 4259999 vol min/aver 0.300 load imb.: force 6.0% pme mesh/force 1.259 Step Time 4260000 8520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39243e+03 2.39486e+04 1.67514e+04 1.36465e+02 2.83015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35639e+04 -2.95831e+03 -1.47575e+05 5.95105e+02 -1.35443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49459e+04 -8.04972e+04 5.53673e+04 3.02503e+02 9.36238e+01 Constr. rmsd 3.06257e-06 DD step 4264999 vol min/aver 0.348 load imb.: force 9.7% pme mesh/force 1.174 Step Time 4265000 8530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33428e+03 2.38552e+04 1.68774e+04 1.71259e+02 2.79958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36090e+04 -2.46184e+03 -1.49090e+05 5.83066e+02 -1.36540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46481e+04 -8.18922e+04 5.55348e+04 3.00863e+02 -3.26554e+01 Constr. rmsd 3.20264e-06 DD step 4269999 vol min/aver 0.375 load imb.: force 7.1% pme mesh/force 1.245 Step Time 4270000 8540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54611e+03 2.37518e+04 1.69094e+04 1.62521e+02 2.84583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36545e+04 -2.05582e+03 -1.49368e+05 5.74611e+02 -1.36288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55107e+04 -8.07773e+04 5.56307e+04 3.05612e+02 2.09156e+02 Constr. rmsd 3.26854e-06 DD step 4274999 vol min/aver 0.379 load imb.: force 6.6% pme mesh/force 1.295 Step Time 4275000 8550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31631e+03 2.40045e+04 1.69826e+04 1.59113e+02 2.88821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32294e+04 -2.64076e+03 -1.48447e+05 5.61225e+02 -1.35405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50122e+04 -8.03926e+04 5.57486e+04 3.02867e+02 5.64549e+02 Constr. rmsd 3.24590e-06 DD step 4279999 vol min/aver 0.406 load imb.: force 7.9% pme mesh/force 1.209 Step Time 4280000 8560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37288e+03 2.41557e+04 1.70292e+04 1.70646e+02 2.75278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31491e+04 -2.23252e+03 -1.48526e+05 5.84958e+02 -1.34842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50080e+04 -7.98339e+04 5.56228e+04 3.02844e+02 -6.76053e+02 Constr. rmsd 3.19516e-06 DD step 4284999 vol min/aver 0.408 load imb.: force 9.7% pme mesh/force 1.230 Step Time 4285000 8570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45336e+03 2.42612e+04 1.69519e+04 1.84789e+02 2.82980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34330e+04 -2.14355e+03 -1.48792e+05 5.83698e+02 -1.35104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53752e+04 -7.97283e+04 5.60862e+04 3.04866e+02 2.39325e+02 Constr. rmsd 3.14640e-06 DD step 4289999 vol min/aver 0.319 load imb.: force 3.9% pme mesh/force 1.262 Step Time 4290000 8580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29614e+03 2.38993e+04 1.69035e+04 1.66814e+02 2.74463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36492e+04 -2.87232e+03 -1.48259e+05 5.86897e+02 -1.36183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48199e+04 -8.13630e+04 5.62794e+04 3.01809e+02 -1.11994e+02 Constr. rmsd 3.18093e-06 DD step 4294999 vol min/aver 0.322 load imb.: force 8.4% pme mesh/force 1.244 Step Time 4295000 8590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39655e+03 2.36365e+04 1.68511e+04 1.64741e+02 2.85676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31915e+04 -2.63028e+03 -1.49231e+05 5.96125e+02 -1.36551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43671e+04 -8.21836e+04 5.65181e+04 2.99316e+02 -4.23958e+01 Constr. rmsd 3.14958e-06 DD step 4299999 vol min/aver 0.371 load imb.: force 4.8% pme mesh/force 1.188 Step Time 4300000 8600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23367e+03 2.41252e+04 1.67264e+04 1.74668e+02 2.84716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35654e+04 -3.03538e+03 -1.47730e+05 5.66490e+02 -1.35657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52649e+04 -8.03925e+04 5.64627e+04 3.04259e+02 -3.82339e+01 Constr. rmsd 3.18989e-06 DD step 4304999 vol min/aver 0.348 load imb.: force 6.5% pme mesh/force 1.190 Step Time 4305000 8610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38930e+03 2.41037e+04 1.67826e+04 1.76351e+02 2.81167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31005e+04 -2.19922e+03 -1.48342e+05 5.80721e+02 -1.34797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51902e+04 -7.96067e+04 5.64511e+04 3.03848e+02 -2.62249e+02 Constr. rmsd 3.17274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4309999 vol min/aver 0.314! load imb.: force 7.9% pme mesh/force 1.239 Step Time 4310000 8620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49321e+03 2.39395e+04 1.69610e+04 1.56999e+02 2.78465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34699e+04 -2.00517e+03 -1.48699e+05 5.99254e+02 -1.35239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53325e+04 -7.99067e+04 5.68720e+04 3.04631e+02 -1.72255e+02 Constr. rmsd 3.24921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4314999 vol min/aver 0.330! load imb.: force 5.2% pme mesh/force 1.203 Step Time 4315000 8630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23463e+03 2.38510e+04 1.68700e+04 1.91461e+02 2.87133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38076e+04 -2.79296e+03 -1.47926e+05 5.84380e+02 -1.35924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50506e+04 -8.08730e+04 5.70419e+04 3.03079e+02 -3.64964e+02 Constr. rmsd 3.19185e-06 DD step 4319999 vol min/aver 0.361 load imb.: force 6.9% pme mesh/force 1.152 Step Time 4320000 8640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51168e+03 2.42033e+04 1.67216e+04 1.58341e+02 2.69622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39542e+04 -2.85128e+03 -1.47387e+05 5.39552e+02 -1.35362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53513e+04 -8.00106e+04 5.70483e+04 3.04735e+02 -4.83736e+02 Constr. rmsd 3.24795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4324999 vol min/aver 0.299! load imb.: force 6.3% pme mesh/force 1.243 Step Time 4325000 8650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48271e+03 2.38408e+04 1.67650e+04 1.72915e+02 2.86663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35492e+04 -2.09979e+03 -1.48916e+05 6.01476e+02 -1.35836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49287e+04 -8.09072e+04 5.71973e+04 3.02408e+02 2.16891e+02 Constr. rmsd 3.26370e-06 DD step 4329999 vol min/aver 0.324 load imb.: force 6.1% pme mesh/force 1.282 Step Time 4330000 8660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32720e+03 2.43806e+04 1.68571e+04 1.72660e+02 2.76838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35505e+04 -2.43137e+03 -1.48406e+05 5.82176e+02 -1.35300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51992e+04 -8.01007e+04 5.75405e+04 3.03897e+02 -4.93608e+02 Constr. rmsd 3.26858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4334999 vol min/aver 0.299! load imb.: force 5.0% pme mesh/force 1.225 Step Time 4335000 8670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54292e+03 2.40053e+04 1.68087e+04 1.65713e+02 2.79708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35897e+04 -1.99208e+03 -1.48296e+05 5.91782e+02 -1.34966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51339e+04 -7.98319e+04 5.75485e+04 3.03538e+02 2.62916e+02 Constr. rmsd 3.20492e-06 DD step 4339999 vol min/aver 0.323 load imb.: force 7.9% pme mesh/force 1.273 Step Time 4340000 8680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24964e+03 2.39901e+04 1.67276e+04 1.97357e+02 2.77708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31255e+04 -2.04044e+03 -1.49487e+05 5.64607e+02 -1.36146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47737e+04 -8.13727e+04 5.78665e+04 3.01555e+02 2.30744e+02 Constr. rmsd 3.19620e-06 DD step 4344999 vol min/aver 0.342 load imb.: force 6.4% pme mesh/force 1.225 Step Time 4345000 8690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43265e+03 2.38413e+04 1.67543e+04 1.77818e+02 2.86472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35504e+04 -2.61102e+03 -1.48839e+05 5.53010e+02 -1.36377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43319e+04 -8.20451e+04 5.82929e+04 2.99122e+02 7.55128e+02 Constr. rmsd 3.14835e-06 DD step 4349999 vol min/aver 0.292 load imb.: force 8.7% pme mesh/force 1.330 Step Time 4350000 8700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30468e+03 2.35804e+04 1.67183e+04 1.66881e+02 2.82496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32043e+04 -1.87661e+03 -1.49708e+05 5.95654e+02 -1.36598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42727e+04 -8.23253e+04 5.84091e+04 2.98796e+02 5.85384e+01 Constr. rmsd 3.11429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4354999 vol min/aver 0.291! load imb.: force 5.3% pme mesh/force 1.223 Step Time 4355000 8710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22765e+03 2.42778e+04 1.69721e+04 1.89408e+02 2.93090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31798e+04 -1.89077e+03 -1.49644e+05 5.93771e+02 -1.35523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51233e+04 -8.03997e+04 5.83994e+04 3.03479e+02 4.53536e+02 Constr. rmsd 3.05615e-06 DD step 4359999 vol min/aver 0.316 load imb.: force 6.1% pme mesh/force 1.253 Step Time 4360000 8720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51329e+03 2.39667e+04 1.68519e+04 1.73109e+02 2.81386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33866e+04 -1.90985e+03 -1.49347e+05 5.83640e+02 -1.35741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52307e+04 -8.05099e+04 5.86545e+04 3.04071e+02 3.11430e+01 Constr. rmsd 3.18060e-06 DD step 4364999 vol min/aver 0.342 load imb.: force 5.7% pme mesh/force 1.225 Step Time 4365000 8730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40326e+03 2.39659e+04 1.68388e+04 1.75279e+02 2.78405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29532e+04 -2.08618e+03 -1.49629e+05 5.76415e+02 -1.35925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48114e+04 -8.11135e+04 5.87049e+04 3.01762e+02 2.24837e+02 Constr. rmsd 3.11745e-06 DD step 4369999 vol min/aver 0.313 load imb.: force 7.2% pme mesh/force 1.198 Step Time 4370000 8740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41190e+03 2.41692e+04 1.70641e+04 1.82078e+02 2.87196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31472e+04 -2.93841e+03 -1.48730e+05 5.65618e+02 -1.35550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51025e+04 -8.04479e+04 5.87643e+04 3.03365e+02 -5.75567e+02 Constr. rmsd 3.09425e-06 DD step 4374999 vol min/aver 0.315 load imb.: force 6.5% pme mesh/force 1.194 Step Time 4375000 8750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25519e+03 2.41765e+04 1.65519e+04 1.46229e+02 2.75735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31818e+04 -2.93811e+03 -1.48043e+05 5.82748e+02 -1.35692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56585e+04 -8.00339e+04 5.88602e+04 3.06426e+02 -2.64792e+02 Constr. rmsd 3.23528e-06 DD step 4379999 vol min/aver 0.298 load imb.: force 4.6% pme mesh/force 1.205 Step Time 4380000 8760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43342e+03 2.39169e+04 1.67845e+04 1.63375e+02 2.82259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30098e+04 -1.96741e+03 -1.49355e+05 5.78914e+02 -1.35632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52007e+04 -8.04318e+04 5.92628e+04 3.03905e+02 3.35463e+02 Constr. rmsd 3.16409e-06 DD step 4384999 vol min/aver 0.301 load imb.: force 7.6% pme mesh/force 1.206 Step Time 4385000 8770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57040e+03 2.40732e+04 1.68873e+04 1.42759e+02 2.80089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32062e+04 -2.63116e+03 -1.48799e+05 5.70830e+02 -1.35591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50880e+04 -8.05027e+04 5.94102e+04 3.03285e+02 1.79141e+02 Constr. rmsd 3.03834e-06 DD step 4389999 vol min/aver 0.328 load imb.: force 5.8% pme mesh/force 1.269 Step Time 4390000 8780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30661e+03 2.37769e+04 1.67370e+04 1.75435e+02 2.81712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29361e+04 -2.26242e+03 -1.48868e+05 5.58442e+02 -1.35696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48888e+04 -8.08067e+04 5.93748e+04 3.02188e+02 1.28109e+02 Constr. rmsd 3.25371e-06 DD step 4394999 vol min/aver 0.382 load imb.: force 6.1% pme mesh/force 1.244 Step Time 4395000 8790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43326e+03 2.38159e+04 1.65959e+04 1.59891e+02 2.82052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32896e+04 -2.28642e+03 -1.49265e+05 5.70496e+02 -1.36445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43276e+04 -8.21176e+04 5.95730e+04 2.99099e+02 -1.42246e+02 Constr. rmsd 3.12370e-06 DD step 4399999 vol min/aver 0.338 load imb.: force 5.9% pme mesh/force 1.216 Step Time 4400000 8800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37577e+03 2.42398e+04 1.69391e+04 1.83065e+02 2.84553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33883e+04 -2.60694e+03 -1.48714e+05 5.44093e+02 -1.35582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39389e+04 -8.16427e+04 5.98621e+04 2.96959e+02 3.94770e+01 Constr. rmsd 3.15836e-06 DD step 4404999 vol min/aver 0.352 load imb.: force 7.3% pme mesh/force 1.233 Step Time 4405000 8810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34026e+03 2.41545e+04 1.66185e+04 1.61409e+02 2.79431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32528e+04 -2.47829e+03 -1.48051e+05 5.62280e+02 -1.35151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58137e+04 -7.93370e+04 5.98956e+04 3.07280e+02 5.06464e+02 Constr. rmsd 3.33855e-06 DD step 4409999 vol min/aver 0.434 load imb.: force 3.8% pme mesh/force 1.238 Step Time 4410000 8820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44282e+03 2.39657e+04 1.67425e+04 1.69235e+02 2.89739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30229e+04 -1.89504e+03 -1.49243e+05 5.90174e+02 -1.35354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54636e+04 -7.98900e+04 5.99553e+04 3.05353e+02 2.78471e+02 Constr. rmsd 3.28478e-06 DD step 4414999 vol min/aver 0.354 load imb.: force 6.7% pme mesh/force 1.206 Step Time 4415000 8830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33518e+03 2.35382e+04 1.67862e+04 1.84394e+02 2.82326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32980e+04 -1.67479e+03 -1.49498e+05 5.89787e+02 -1.36214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44564e+04 -8.17575e+04 6.02894e+04 2.99808e+02 3.67095e+02 Constr. rmsd 3.08629e-06 DD step 4419999 vol min/aver 0.399 load imb.: force 7.1% pme mesh/force 1.204 Step Time 4420000 8840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27345e+03 2.34201e+04 1.70456e+04 1.69316e+02 2.90690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33316e+04 -1.90515e+03 -1.49713e+05 5.42459e+02 -1.36592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47344e+04 -8.18580e+04 6.05084e+04 3.01338e+02 9.89914e+01 Constr. rmsd 3.17191e-06 DD step 4424999 vol min/aver 0.375 load imb.: force 9.1% pme mesh/force 1.235 Step Time 4425000 8850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35933e+03 2.40169e+04 1.66786e+04 1.78079e+02 2.74443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31702e+04 -2.22962e+03 -1.49789e+05 5.81845e+02 -1.36630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42164e+04 -8.24133e+04 6.07223e+04 2.98487e+02 5.03089e+01 Constr. rmsd 3.25647e-06 DD step 4429999 vol min/aver 0.389 load imb.: force 7.0% pme mesh/force 1.255 Step Time 4430000 8860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32397e+03 2.39688e+04 1.66428e+04 1.58464e+02 2.74584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31575e+04 -2.26411e+03 -1.49585e+05 5.64541e+02 -1.36603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49875e+04 -8.16151e+04 6.09516e+04 3.02732e+02 1.34893e+02 Constr. rmsd 3.01774e-06 DD step 4434999 vol min/aver 0.371 load imb.: force 5.2% pme mesh/force 1.238 Step Time 4435000 8870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31318e+03 2.43837e+04 1.67977e+04 1.63282e+02 2.81576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31695e+04 -1.84518e+03 -1.48821e+05 5.72580e+02 -1.34789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58755e+04 -7.89139e+04 6.08101e+04 3.07620e+02 3.28586e+02 Constr. rmsd 3.38948e-06 DD step 4439999 vol min/aver 0.418 load imb.: force 8.4% pme mesh/force 1.259 Step Time 4440000 8880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37857e+03 2.39912e+04 1.67659e+04 1.97009e+02 2.78289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33136e+04 -1.85624e+03 -1.48780e+05 6.07215e+02 -1.35227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53831e+04 -7.98440e+04 6.09156e+04 3.04910e+02 -8.21566e+01 Constr. rmsd 3.23557e-06 DD step 4444999 vol min/aver 0.393 load imb.: force 7.9% pme mesh/force 1.248 Step Time 4445000 8890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31103e+03 2.42371e+04 1.68242e+04 1.70277e+02 2.77310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35434e+04 -2.03388e+03 -1.49715e+05 5.79560e+02 -1.36397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50045e+04 -8.13926e+04 6.14255e+04 3.02825e+02 2.48617e+02 Constr. rmsd 3.29493e-06 DD step 4449999 vol min/aver 0.389 load imb.: force 9.8% pme mesh/force 1.153 Step Time 4450000 8900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26088e+03 2.42777e+04 1.67088e+04 2.04337e+02 2.74917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32848e+04 -2.56147e+03 -1.49129e+05 5.67669e+02 -1.36207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49508e+04 -8.12561e+04 6.16813e+04 3.02530e+02 -3.02296e+01 Constr. rmsd 3.08887e-06 DD step 4454999 vol min/aver 0.318 load imb.: force 9.1% pme mesh/force 1.257 Step Time 4455000 8910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27836e+03 2.37303e+04 1.68554e+04 1.43571e+02 2.85619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32654e+04 -2.03723e+03 -1.49224e+05 5.50943e+02 -1.36112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54237e+04 -8.06887e+04 6.16449e+04 3.05133e+02 2.48741e+02 Constr. rmsd 3.22973e-06 DD step 4459999 vol min/aver 0.322 load imb.: force 8.1% pme mesh/force 1.267 Step Time 4460000 8920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31145e+03 2.37763e+04 1.70362e+04 1.81062e+02 2.74626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33881e+04 -2.87072e+03 -1.48170e+05 5.71165e+02 -1.35806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51405e+04 -8.06659e+04 6.17853e+04 3.03574e+02 -5.30500e+02 Constr. rmsd 3.21051e-06 DD step 4464999 vol min/aver 0.349 load imb.: force 5.9% pme mesh/force 1.235 Step Time 4465000 8930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35785e+03 2.42385e+04 1.70153e+04 1.57089e+02 2.88453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35477e+04 -2.08545e+03 -1.48665e+05 6.18831e+02 -1.35026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61090e+04 -7.89174e+04 6.17889e+04 3.08906e+02 2.76949e+02 Constr. rmsd 3.38260e-06 DD step 4469999 vol min/aver 0.337 load imb.: force 6.4% pme mesh/force 1.250 Step Time 4470000 8940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55872e+03 2.39407e+04 1.69477e+04 2.30974e+02 2.81674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36459e+04 -2.31739e+03 -1.48415e+05 6.55107e+02 -1.35228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54732e+04 -7.97547e+04 6.20469e+04 3.05406e+02 -1.64956e+02 Constr. rmsd 3.08404e-06 DD step 4474999 vol min/aver 0.343 load imb.: force 6.7% pme mesh/force 1.201 Step Time 4475000 8950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32343e+03 2.36312e+04 1.66747e+04 1.58501e+02 2.85816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36419e+04 -1.93199e+03 -1.48634e+05 5.33812e+02 -1.36028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50373e+04 -8.09910e+04 6.22092e+04 3.03006e+02 1.77687e+01 Constr. rmsd 3.31176e-06 DD step 4479999 vol min/aver 0.388 load imb.: force 8.6% pme mesh/force 1.211 Step Time 4480000 8960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51057e+03 2.43286e+04 1.67576e+04 1.90920e+02 2.81842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34921e+04 -1.86798e+03 -1.48750e+05 6.24280e+02 -1.34879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50708e+04 -7.98085e+04 6.22466e+04 3.03190e+02 1.39372e+02 Constr. rmsd 3.16587e-06 DD step 4484999 vol min/aver 0.372 load imb.: force 9.6% pme mesh/force 1.202 Step Time 4485000 8970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29715e+03 2.39116e+04 1.66886e+04 1.47939e+02 2.80446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33964e+04 -2.32227e+03 -1.48814e+05 5.85391e+02 -1.36098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50519e+04 -8.10458e+04 6.25922e+04 3.03086e+02 -8.06667e+01 Constr. rmsd 3.12452e-06 DD step 4489999 vol min/aver 0.339 load imb.: force 6.6% pme mesh/force 1.265 Step Time 4490000 8980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47578e+03 2.35143e+04 1.68155e+04 1.47330e+02 2.78199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35415e+04 -2.29269e+03 -1.48376e+05 5.57109e+02 -1.35918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50254e+04 -8.08925e+04 6.26369e+04 3.02940e+02 -1.43472e+02 Constr. rmsd 3.12515e-06 DD step 4494999 vol min/aver 0.345 load imb.: force 5.3% pme mesh/force 1.278 Step Time 4495000 8990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52492e+03 2.42262e+04 1.67911e+04 1.80197e+02 2.72412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34178e+04 -3.87033e+03 -1.46738e+05 5.85408e+02 -1.34994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57524e+04 -7.92414e+04 6.28981e+04 3.06943e+02 -7.45717e+02 Constr. rmsd 3.13728e-06 DD step 4499999 vol min/aver 0.377 load imb.: force 5.7% pme mesh/force 1.234 Step Time 4500000 9000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27979e+03 2.40298e+04 1.68055e+04 1.67423e+02 2.80417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35956e+04 -1.69295e+03 -1.49352e+05 5.33852e+02 -1.36020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50540e+04 -8.09659e+04 6.31522e+04 3.03098e+02 3.40718e+02 Constr. rmsd 3.15586e-06 DD step 4504999 vol min/aver 0.333 load imb.: force 4.2% pme mesh/force 1.219 Step Time 4505000 9010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23706e+03 2.41249e+04 1.66138e+04 1.33091e+02 2.70522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32656e+04 -2.87758e+03 -1.47716e+05 5.65719e+02 -1.35480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48878e+04 -8.05921e+04 6.33189e+04 3.02183e+02 -2.15643e+02 Constr. rmsd 3.22652e-06 DD step 4509999 vol min/aver 0.316 load imb.: force 6.8% pme mesh/force 1.163 Step Time 4510000 9020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36424e+03 2.40153e+04 1.67904e+04 1.61600e+02 2.80734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32187e+04 -2.22849e+03 -1.48432e+05 5.80536e+02 -1.35159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46748e+04 -8.04846e+04 6.32291e+04 3.01010e+02 -2.71882e+02 Constr. rmsd 3.14745e-06 DD step 4514999 vol min/aver 0.307 load imb.: force 6.7% pme mesh/force 1.371 Step Time 4515000 9030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44668e+03 2.42012e+04 1.69361e+04 1.82979e+02 2.88683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35004e+04 -2.46404e+03 -1.47792e+05 5.98498e+02 -1.34505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55402e+04 -7.89645e+04 6.34046e+04 3.05774e+02 4.89235e+02 Constr. rmsd 3.15348e-06 DD step 4519999 vol min/aver 0.335 load imb.: force 14.0% pme mesh/force 1.284 Step Time 4520000 9040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36626e+03 2.41238e+04 1.67962e+04 1.69975e+02 2.82375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31315e+04 -2.45457e+03 -1.48833e+05 6.11334e+02 -1.35528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45646e+04 -8.09635e+04 6.37166e+04 3.00404e+02 2.20220e+02 Constr. rmsd 3.32000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4524999 vol min/aver 0.286! load imb.: force 8.6% pme mesh/force 1.260 Step Time 4525000 9050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33524e+03 2.38727e+04 1.69518e+04 1.81446e+02 2.92281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34533e+04 -2.97762e+03 -1.47717e+05 6.00150e+02 -1.35284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48520e+04 -8.04319e+04 6.37687e+04 3.01986e+02 2.04868e+02 Constr. rmsd 3.16100e-06 DD step 4529999 vol min/aver 0.344 load imb.: force 8.9% pme mesh/force 1.197 Step Time 4530000 9060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33468e+03 2.41529e+04 1.69562e+04 1.40269e+02 2.95140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34361e+04 -2.37778e+03 -1.47986e+05 5.89404e+02 -1.34675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52678e+04 -7.94075e+04 6.38225e+04 3.04275e+02 3.67894e+02 Constr. rmsd 3.17179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4534999 vol min/aver 0.288! load imb.: force 6.4% pme mesh/force 1.212 Step Time 4535000 9070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45945e+03 2.38053e+04 1.68441e+04 1.67919e+02 2.83414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31274e+04 -2.59223e+03 -1.48568e+05 5.97810e+02 -1.35579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50376e+04 -8.05414e+04 6.40041e+04 3.03007e+02 -6.04787e+02 Constr. rmsd 3.07205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4539999 vol min/aver 0.299! load imb.: force 6.5% pme mesh/force 1.218 Step Time 4540000 9080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32794e+03 2.39941e+04 1.66920e+04 1.79431e+02 2.71835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34006e+04 -2.74584e+03 -1.48686e+05 5.61261e+02 -1.36359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51521e+04 -8.12070e+04 6.44303e+04 3.03638e+02 -1.77580e+02 Constr. rmsd 3.07856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4544999 vol min/aver 0.289! load imb.: force 6.7% pme mesh/force 1.202 Step Time 4545000 9090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36171e+03 2.39983e+04 1.69038e+04 1.70918e+02 2.77812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36104e+04 -1.74730e+03 -1.49320e+05 5.50602e+02 -1.35915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54673e+04 -8.04474e+04 6.44605e+04 3.05373e+02 7.87202e+02 Constr. rmsd 3.09340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4549999 vol min/aver 0.300! load imb.: force 6.2% pme mesh/force 1.189 Step Time 4550000 9100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43063e+03 2.40589e+04 1.67962e+04 1.43485e+02 2.81298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33779e+04 -2.77929e+03 -1.48910e+05 5.75760e+02 -1.36249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52352e+04 -8.10140e+04 6.49001e+04 3.04095e+02 -4.88620e+02 Constr. rmsd 3.29409e-06 DD step 4554999 vol min/aver 0.315 load imb.: force 6.0% pme mesh/force 1.204 Step Time 4555000 9110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34316e+03 2.40404e+04 1.66892e+04 1.80358e+02 2.88023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37173e+04 -2.63564e+03 -1.47870e+05 6.27414e+02 -1.35463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45118e+04 -8.09508e+04 6.45868e+04 3.00113e+02 3.00741e+01 Constr. rmsd 3.11725e-06 DD step 4559999 vol min/aver 0.331 load imb.: force 12.5% pme mesh/force 1.323 Step Time 4560000 9120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30410e+03 2.40340e+04 1.69170e+04 1.56402e+02 2.75814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35139e+04 -2.31450e+03 -1.48470e+05 6.01919e+02 -1.35527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52813e+04 -8.02459e+04 6.47677e+04 3.04349e+02 -2.21196e+02 Constr. rmsd 3.18755e-06 DD step 4564999 vol min/aver 0.324 load imb.: force 7.5% pme mesh/force 1.186 Step Time 4565000 9130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35151e+03 2.38994e+04 1.69319e+04 1.39169e+02 2.75838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35616e+04 -2.05531e+03 -1.49447e+05 5.85847e+02 -1.36398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56911e+04 -8.07068e+04 6.51245e+04 3.06606e+02 -1.56906e+02 Constr. rmsd 3.15347e-06 DD step 4569999 vol min/aver 0.329 load imb.: force 8.1% pme mesh/force 1.259 Step Time 4570000 9140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29925e+03 2.39059e+04 1.68751e+04 1.63101e+02 2.90225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34694e+04 -2.33421e+03 -1.48612e+05 5.85539e+02 -1.35684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49207e+04 -8.07634e+04 6.52648e+04 3.02364e+02 2.64211e+02 Constr. rmsd 3.19698e-06 DD step 4574999 vol min/aver 0.371 load imb.: force 7.5% pme mesh/force 1.208 Step Time 4575000 9150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28643e+03 2.42472e+04 1.65545e+04 1.84193e+02 2.83744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33729e+04 -2.31374e+03 -1.47779e+05 5.48172e+02 -1.34808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44620e+04 -8.03463e+04 6.52052e+04 2.99838e+02 -1.84972e+02 Constr. rmsd 3.10122e-06 DD step 4579999 vol min/aver 0.344 load imb.: force 8.4% pme mesh/force 1.277 Step Time 4580000 9160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35826e+03 2.41247e+04 1.69217e+04 1.74043e+02 2.87742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34671e+04 -1.65054e+03 -1.49039e+05 5.57180e+02 -1.35143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50321e+04 -8.01111e+04 6.54234e+04 3.02977e+02 4.04402e+02 Constr. rmsd 3.07939e-06 DD step 4584999 vol min/aver 0.317 load imb.: force 5.6% pme mesh/force 1.250 Step Time 4585000 9170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35330e+03 2.41407e+04 1.69120e+04 1.11707e+02 2.82155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37545e+04 -2.72000e+03 -1.47782e+05 5.71641e+02 -1.35346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47637e+04 -8.05822e+04 6.57430e+04 3.01499e+02 -2.76455e+01 Constr. rmsd 3.17837e-06 DD step 4589999 vol min/aver 0.339 load imb.: force 6.3% pme mesh/force 1.232 Step Time 4590000 9180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32707e+03 2.41036e+04 1.67815e+04 1.60757e+02 2.77929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33185e+04 -2.08386e+03 -1.49070e+05 6.02187e+02 -1.35718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48542e+04 -8.08634e+04 6.59238e+04 3.01998e+02 -1.50210e+01 Constr. rmsd 3.05822e-06 DD step 4594999 vol min/aver 0.335 load imb.: force 6.3% pme mesh/force 1.234 Step Time 4595000 9190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40825e+03 2.40544e+04 1.68676e+04 1.92909e+02 2.84168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36757e+04 -2.60580e+03 -1.47902e+05 5.89478e+02 -1.35229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51999e+04 -8.00291e+04 6.59164e+04 3.03901e+02 -7.69665e+02 Constr. rmsd 3.09873e-06 DD step 4599999 vol min/aver 0.321 load imb.: force 10.3% pme mesh/force 1.202 Step Time 4600000 9200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23899e+03 2.35855e+04 1.67048e+04 1.66276e+02 2.84171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34797e+04 -2.08697e+03 -1.48455e+05 5.79673e+02 -1.35905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46984e+04 -8.12066e+04 6.59281e+04 3.01140e+02 -1.93421e+02 Constr. rmsd 3.25120e-06 DD step 4604999 vol min/aver 0.321 load imb.: force 4.8% pme mesh/force 1.211 Step Time 4605000 9210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28154e+03 2.37235e+04 1.64503e+04 1.43873e+02 2.75439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32343e+04 -1.90354e+03 -1.50043e+05 6.06857e+02 -1.37220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42225e+04 -8.29976e+04 6.64795e+04 2.98520e+02 4.67390e+02 Constr. rmsd 3.16083e-06 DD step 4609999 vol min/aver 0.417 load imb.: force 4.7% pme mesh/force 1.240 Step Time 4610000 9220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42025e+03 2.41389e+04 1.66667e+04 1.26954e+02 2.81962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31254e+04 -1.94950e+03 -1.48515e+05 6.07154e+02 -1.34811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55070e+04 -7.93038e+04 6.64600e+04 3.05592e+02 9.37864e+01 Constr. rmsd 3.20350e-06 DD step 4614999 vol min/aver 0.365 load imb.: force 7.3% pme mesh/force 1.196 Step Time 4615000 9230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29451e+03 2.42897e+04 1.69154e+04 1.46410e+02 2.79419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35664e+04 -2.39152e+03 -1.48344e+05 5.93736e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53210e+04 -7.99475e+04 6.65835e+04 3.04568e+02 -3.57540e+01 Constr. rmsd 3.19011e-06 DD step 4619999 vol min/aver 0.401 load imb.: force 5.6% pme mesh/force 1.276 Step Time 4620000 9240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36711e+03 2.39029e+04 1.68604e+04 1.71230e+02 2.78740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33140e+04 -2.07482e+03 -1.49079e+05 5.98287e+02 -1.35781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51949e+04 -8.05859e+04 6.67513e+04 3.03874e+02 1.96859e+02 Constr. rmsd 3.18925e-06 DD step 4624999 vol min/aver 0.335 load imb.: force 7.8% pme mesh/force 1.276 Step Time 4625000 9250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53391e+03 2.39255e+04 1.69120e+04 1.95581e+02 2.78974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34279e+04 -2.63315e+03 -1.48351e+05 5.76467e+02 -1.35479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46265e+04 -8.08528e+04 6.70039e+04 3.00744e+02 -3.54444e+02 Constr. rmsd 3.13129e-06 DD step 4629999 vol min/aver 0.354 load imb.: force 6.9% pme mesh/force 1.227 Step Time 4630000 9260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40513e+03 2.41671e+04 1.68087e+04 1.94272e+02 2.77834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34864e+04 -2.00288e+03 -1.48915e+05 5.63654e+02 -1.35487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55797e+04 -7.99077e+04 6.71650e+04 3.05992e+02 1.40799e+02 Constr. rmsd 3.26888e-06 DD step 4634999 vol min/aver 0.349 load imb.: force 5.9% pme mesh/force 1.212 Step Time 4635000 9270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39825e+03 2.34494e+04 1.68246e+04 1.35032e+02 2.90226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36197e+04 -2.36892e+03 -1.48241e+05 5.90602e+02 -1.35930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43685e+04 -8.15614e+04 6.73648e+04 2.99324e+02 2.65984e+02 Constr. rmsd 3.13874e-06 DD step 4639999 vol min/aver 0.418 load imb.: force 6.9% pme mesh/force 1.236 Step Time 4640000 9280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31724e+03 2.40971e+04 1.68859e+04 1.70903e+02 2.85542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38084e+04 -2.92979e+03 -1.47078e+05 5.73565e+02 -1.34916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52088e+04 -7.97071e+04 6.73771e+04 3.03950e+02 -6.04103e+02 Constr. rmsd 3.16194e-06 DD step 4644999 vol min/aver 0.351 load imb.: force 7.9% pme mesh/force 1.189 Step Time 4645000 9290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14618e+03 2.37426e+04 1.70358e+04 1.90496e+02 2.87919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34575e+04 -2.21356e+03 -1.49088e+05 6.20882e+02 -1.36144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44168e+04 -8.17270e+04 6.75574e+04 2.99590e+02 2.83223e+02 Constr. rmsd 3.21702e-06 DD step 4649999 vol min/aver 0.304 load imb.: force 7.2% pme mesh/force 1.223 Step Time 4650000 9300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46122e+03 2.42156e+04 1.69714e+04 1.65042e+02 2.81861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34523e+04 -2.55332e+03 -1.48291e+05 5.52729e+02 -1.35112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53971e+04 -7.97146e+04 6.77605e+04 3.04987e+02 7.74181e+01 Constr. rmsd 3.27396e-06 DD step 4654999 vol min/aver 0.307 load imb.: force 5.4% pme mesh/force 1.324 Step Time 4655000 9310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.01007e+03 2.41750e+04 1.70453e+04 1.60082e+02 2.80865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31304e+04 -2.30534e+03 -1.48704e+05 5.78250e+02 -1.35362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45815e+04 -8.07808e+04 6.77784e+04 3.00496e+02 5.07401e+02 Constr. rmsd 3.14905e-06 DD step 4659999 vol min/aver 0.351 load imb.: force 6.6% pme mesh/force 1.181 Step Time 4660000 9320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33149e+03 2.44413e+04 1.70859e+04 1.89409e+02 2.90680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33346e+04 -2.92633e+03 -1.47645e+05 5.65197e+02 -1.34386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52318e+04 -7.91544e+04 6.80478e+04 3.04077e+02 4.30949e+01 Constr. rmsd 3.26106e-06 DD step 4664999 vol min/aver 0.347 load imb.: force 4.4% pme mesh/force 1.259 Step Time 4665000 9330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41564e+03 2.40473e+04 1.69184e+04 1.60718e+02 2.88973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29583e+04 -2.38261e+03 -1.48277e+05 5.63232e+02 -1.34623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54942e+04 -7.91292e+04 6.81421e+04 3.05521e+02 2.62172e+02 Constr. rmsd 3.31769e-06 DD step 4669999 vol min/aver 0.324 load imb.: force 11.5% pme mesh/force 1.279 Step Time 4670000 9340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50343e+03 2.39120e+04 1.69946e+04 1.48381e+02 2.81836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32337e+04 -2.15155e+03 -1.48609e+05 5.90508e+02 -1.35027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41359e+04 -8.08915e+04 6.82909e+04 2.98043e+02 -3.57209e+02 Constr. rmsd 3.00993e-06 DD step 4674999 vol min/aver 0.376 load imb.: force 5.9% pme mesh/force 1.194 Step Time 4675000 9350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48301e+03 2.40948e+04 1.69285e+04 1.53889e+02 2.78073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34322e+04 -2.86827e+03 -1.48271e+05 6.14826e+02 -1.35516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55912e+04 -7.99249e+04 6.85613e+04 3.06055e+02 -2.92784e+02 Constr. rmsd 3.12570e-06 DD step 4679999 vol min/aver 0.347 load imb.: force 5.5% pme mesh/force 1.230 Step Time 4680000 9360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37397e+03 2.43026e+04 1.69955e+04 1.39426e+02 2.81004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29999e+04 -2.29343e+03 -1.49313e+05 5.84310e+02 -1.35400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51584e+04 -8.02419e+04 6.87902e+04 3.03673e+02 -4.15937e+01 Constr. rmsd 3.11314e-06 DD step 4684999 vol min/aver 0.329 load imb.: force 10.8% pme mesh/force 1.240 Step Time 4685000 9370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43928e+03 2.36879e+04 1.69300e+04 1.61769e+02 2.86570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33811e+04 -3.02574e+03 -1.48151e+05 5.56645e+02 -1.35917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48793e+04 -8.10375e+04 6.90335e+04 3.02136e+02 1.28446e+02 Constr. rmsd 3.20413e-06 DD step 4689999 vol min/aver 0.302 load imb.: force 7.6% pme mesh/force 1.200 Step Time 4690000 9380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32769e+03 2.39818e+04 1.67353e+04 1.51999e+02 2.86325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29648e+04 -3.07664e+03 -1.47436e+05 6.12465e+02 -1.34805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50348e+04 -7.97698e+04 6.89599e+04 3.02992e+02 -5.60343e+02 Constr. rmsd 3.12561e-06 DD step 4694999 vol min/aver 0.317 load imb.: force 11.0% pme mesh/force 1.221 Step Time 4695000 9390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44515e+03 2.44007e+04 1.68966e+04 1.79077e+02 2.76179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34014e+04 -1.98395e+03 -1.49047e+05 5.59052e+02 -1.35190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52974e+04 -7.98928e+04 6.91196e+04 3.04438e+02 -3.41120e+01 Constr. rmsd 3.27203e-06 DD step 4699999 vol min/aver 0.302 load imb.: force 7.5% pme mesh/force 1.250 Step Time 4700000 9400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52195e+03 2.39750e+04 1.68030e+04 1.83875e+02 2.81345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36015e+04 -2.19101e+03 -1.48361e+05 5.86817e+02 -1.35270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57605e+04 -7.95093e+04 6.93760e+04 3.06988e+02 1.57985e+02 Constr. rmsd 3.18206e-06 DD step 4704999 vol min/aver 0.316 load imb.: force 5.7% pme mesh/force 1.428 Step Time 4705000 9410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48806e+03 2.41419e+04 1.69807e+04 1.70489e+02 2.74232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39299e+04 -1.92405e+03 -1.49063e+05 5.53500e+02 -1.35840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48366e+04 -8.10034e+04 6.94981e+04 3.01901e+02 -2.74857e+02 Constr. rmsd 3.08918e-06 DD step 4709999 vol min/aver 0.350 load imb.: force 5.5% pme mesh/force 1.269 Step Time 4710000 9420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53078e+03 2.39454e+04 1.66576e+04 1.50152e+02 2.76796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35744e+04 -1.83168e+03 -1.48938e+05 5.48498e+02 -1.35744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47039e+04 -8.10399e+04 6.95944e+04 3.01170e+02 1.59625e+02 Constr. rmsd 3.06412e-06 DD step 4714999 vol min/aver 0.390 load imb.: force 20.9% pme mesh/force 1.272 Step Time 4715000 9430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20132e+03 2.38287e+04 1.71083e+04 1.78577e+02 2.87017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34813e+04 -2.19182e+03 -1.48372e+05 6.19586e+02 -1.35239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50979e+04 -8.01406e+04 6.96909e+04 3.03340e+02 1.93380e+02 Constr. rmsd 3.23539e-06 DD step 4719999 vol min/aver 0.327 load imb.: force 5.2% pme mesh/force 1.240 Step Time 4720000 9440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26532e+03 2.39487e+04 1.68618e+04 1.66209e+02 2.75161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36995e+04 -1.54797e+03 -1.49648e+05 5.83729e+02 -1.36318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51747e+04 -8.11433e+04 7.01012e+04 3.03762e+02 4.72047e+02 Constr. rmsd 3.16447e-06 DD step 4724999 vol min/aver 0.350 load imb.: force 7.1% pme mesh/force 1.232 Step Time 4725000 9450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39447e+03 2.37926e+04 1.67139e+04 1.80686e+02 2.84572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32598e+04 -2.22632e+03 -1.49319e+05 5.73636e+02 -1.36304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47428e+04 -8.15611e+04 7.01309e+04 3.01384e+02 -5.02873e+02 Constr. rmsd 3.16826e-06 DD step 4729999 vol min/aver 0.306 load imb.: force 6.5% pme mesh/force 1.164 Step Time 4730000 9460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41422e+03 2.39483e+04 1.70384e+04 1.56495e+02 2.77301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39522e+04 -2.48225e+03 -1.48378e+05 5.97415e+02 -1.35885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47817e+04 -8.11032e+04 7.02951e+04 3.01599e+02 -2.44997e+02 Constr. rmsd 3.12332e-06 DD step 4734999 vol min/aver 0.340 load imb.: force 9.7% pme mesh/force 1.426 Step Time 4735000 9470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37995e+03 2.42801e+04 1.69280e+04 1.74677e+02 2.84845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33334e+04 -2.54790e+03 -1.48573e+05 6.04969e+02 -1.35238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52932e+04 -7.99452e+04 7.03843e+04 3.04415e+02 -2.25229e+02 Constr. rmsd 3.19606e-06 DD step 4739999 vol min/aver 0.347 load imb.: force 5.8% pme mesh/force 1.294 Step Time 4740000 9480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32990e+03 2.37555e+04 1.68258e+04 1.72992e+02 2.91270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31757e+04 -1.76540e+03 -1.49536e+05 5.68999e+02 -1.35911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45773e+04 -8.13338e+04 7.07618e+04 3.00473e+02 3.26111e+02 Constr. rmsd 3.06751e-06 DD step 4744999 vol min/aver 0.335 load imb.: force 3.9% pme mesh/force 1.304 Step Time 4745000 9490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45090e+03 2.43074e+04 1.68146e+04 1.71304e+02 2.81760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31670e+04 -1.74498e+03 -1.49237e+05 5.93465e+02 -1.34994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52499e+04 -7.97440e+04 7.10370e+04 3.04176e+02 5.43796e+02 Constr. rmsd 3.17877e-06 DD step 4749999 vol min/aver 0.372 load imb.: force 7.1% pme mesh/force 1.217 Step Time 4750000 9500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25079e+03 2.37864e+04 1.66722e+04 1.82906e+02 2.77261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32771e+04 -2.45379e+03 -1.48336e+05 5.67725e+02 -1.35835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53934e+04 -8.04412e+04 7.08361e+04 3.04967e+02 -2.70795e+02 Constr. rmsd 3.17557e-06 DD step 4754999 vol min/aver 0.321 load imb.: force 9.5% pme mesh/force 1.207 Step Time 4755000 9510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57865e+03 2.39138e+04 1.70221e+04 1.99958e+02 2.82843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37281e+04 -2.47496e+03 -1.47689e+05 5.60298e+02 -1.34789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52379e+04 -7.95508e+04 7.11462e+04 3.04110e+02 -2.77740e+01 Constr. rmsd 3.16909e-06 DD step 4759999 vol min/aver 0.346 load imb.: force 4.9% pme mesh/force 1.221 Step Time 4760000 9520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35259e+03 2.40672e+04 1.69735e+04 1.49725e+02 2.85208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36199e+04 -2.46071e+03 -1.49234e+05 5.31686e+02 -1.36388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41229e+04 -8.22650e+04 7.13491e+04 2.97971e+02 -7.73570e+00 Constr. rmsd 3.04638e-06 DD step 4764999 vol min/aver 0.357 load imb.: force 7.2% pme mesh/force 1.289 Step Time 4765000 9530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36483e+03 2.42321e+04 1.69338e+04 1.63529e+02 2.79429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35898e+04 -3.01412e+03 -1.47437e+05 6.25926e+02 -1.34927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52061e+04 -7.97204e+04 7.14496e+04 3.03935e+02 -5.60694e+02 Constr. rmsd 3.00492e-06 DD step 4769999 vol min/aver 0.383 load imb.: force 6.3% pme mesh/force 1.228 Step Time 4770000 9540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36692e+03 2.38928e+04 1.70996e+04 1.88149e+02 2.91183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37276e+04 -2.10141e+03 -1.48683e+05 5.83955e+02 -1.35469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54765e+04 -7.99924e+04 7.16291e+04 3.05424e+02 1.99192e+02 Constr. rmsd 3.28419e-06 DD step 4774999 vol min/aver 0.390 load imb.: force 4.8% pme mesh/force 1.210 Step Time 4775000 9550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33715e+03 2.42112e+04 1.69718e+04 1.89570e+02 2.89461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33447e+04 -2.12418e+03 -1.48667e+05 5.77619e+02 -1.34954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56887e+04 -7.92655e+04 7.18163e+04 3.06592e+02 2.38602e+02 Constr. rmsd 3.10968e-06 DD step 4779999 vol min/aver 0.322 load imb.: force 10.7% pme mesh/force 1.151 Step Time 4780000 9560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28644e+03 2.41485e+04 1.70578e+04 1.52772e+02 2.84199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39320e+04 -2.18638e+03 -1.48761e+05 6.40016e+02 -1.35752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52346e+04 -8.05175e+04 7.22291e+04 3.04092e+02 2.90142e+02 Constr. rmsd 3.10103e-06 DD step 4784999 vol min/aver 0.348 load imb.: force 10.7% pme mesh/force 1.218 Step Time 4785000 9570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43787e+03 2.39123e+04 1.67590e+04 1.53717e+02 2.78441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36856e+04 -2.14142e+03 -1.48249e+05 5.82470e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57509e+04 -7.96958e+04 7.22260e+04 3.06934e+02 7.96865e+01 Constr. rmsd 3.20918e-06 Writing checkpoint, step 4785700 at Tue Mar 7 21:27:19 2023 DD step 4789999 vol min/aver 0.340 load imb.: force 8.0% pme mesh/force 1.205 Step Time 4790000 9580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50530e+03 2.42869e+04 1.68711e+04 1.61217e+02 2.83177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39716e+04 -1.71601e+03 -1.49168e+05 5.90038e+02 -1.35609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53779e+04 -8.02311e+04 7.23925e+04 3.04881e+02 3.96517e+02 Constr. rmsd 3.26327e-06 DD step 4794999 vol min/aver 0.365 load imb.: force 4.8% pme mesh/force 1.452 Step Time 4795000 9590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19002e+03 2.39088e+04 1.66989e+04 2.02666e+02 2.71003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39766e+04 -2.09402e+03 -1.48237e+05 5.70833e+02 -1.36026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48396e+04 -8.11866e+04 7.24567e+04 3.01917e+02 1.58554e+02 Constr. rmsd 3.21071e-06 DD step 4799999 vol min/aver 0.401 load imb.: force 6.2% pme mesh/force 1.183 Step Time 4800000 9600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22864e+03 2.38577e+04 1.68651e+04 1.49175e+02 2.70632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41058e+04 -2.89456e+03 -1.47888e+05 5.59872e+02 -1.36522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41840e+04 -8.23378e+04 7.26523e+04 2.98308e+02 -1.60204e+02 Constr. rmsd 3.18532e-06 DD step 4804999 vol min/aver 0.381 load imb.: force 6.2% pme mesh/force 1.271 Step Time 4805000 9610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32214e+03 2.39357e+04 1.69529e+04 1.72253e+02 2.81072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43706e+04 -2.09412e+03 -1.47818e+05 5.83396e+02 -1.35506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49496e+04 -8.05561e+04 7.27869e+04 3.02523e+02 -8.83282e+01 Constr. rmsd 3.13406e-06 DD step 4809999 vol min/aver 0.319 load imb.: force 7.9% pme mesh/force 1.214 Step Time 4810000 9620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18877e+03 2.42971e+04 1.68650e+04 1.67004e+02 2.64353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39867e+04 -2.73136e+03 -1.47854e+05 5.91494e+02 -1.35820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44092e+04 -8.14104e+04 7.29747e+04 2.99548e+02 -2.47989e+02 Constr. rmsd 3.09184e-06 DD step 4814999 vol min/aver 0.347 load imb.: force 5.8% pme mesh/force 1.194 Step Time 4815000 9630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26577e+03 2.37796e+04 1.69993e+04 1.47293e+02 2.90497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42004e+04 -2.54792e+03 -1.48038e+05 5.51544e+02 -1.36138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51220e+04 -8.10160e+04 7.29782e+04 3.03472e+02 -3.73394e+02 Constr. rmsd 3.18471e-06 DD step 4819999 vol min/aver 0.360 load imb.: force 7.6% pme mesh/force 1.227 Step Time 4820000 9640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32529e+03 2.39833e+04 1.70858e+04 1.56697e+02 2.89089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41555e+04 -2.45637e+03 -1.47162e+05 6.17456e+02 -1.34715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48611e+04 -7.98535e+04 7.30378e+04 3.02036e+02 2.29855e+02 Constr. rmsd 3.22105e-06 DD step 4824999 vol min/aver 0.345 load imb.: force 6.6% pme mesh/force 1.386 Step Time 4825000 9650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34318e+03 2.39813e+04 1.69908e+04 1.48141e+02 2.81797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40463e+04 -2.92162e+03 -1.47001e+05 5.78665e+02 -1.35109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49239e+04 -8.01847e+04 7.32788e+04 3.02381e+02 1.16445e+02 Constr. rmsd 3.25671e-06 DD step 4829999 vol min/aver 0.460 load imb.: force 8.5% pme mesh/force 1.207 Step Time 4830000 9660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32686e+03 2.37772e+04 1.67991e+04 1.42354e+02 2.85207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39725e+04 -2.43875e+03 -1.48471e+05 5.74996e+02 -1.36410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45220e+04 -8.18876e+04 7.36042e+04 3.00169e+02 1.45565e+02 Constr. rmsd 3.25071e-06 DD step 4834999 vol min/aver 0.355 load imb.: force 7.0% pme mesh/force 1.304 Step Time 4835000 9670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35965e+03 2.36674e+04 1.68505e+04 1.99043e+02 2.73019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42548e+04 -2.58040e+03 -1.48164e+05 5.71613e+02 -1.36621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49910e+04 -8.16299e+04 7.37752e+04 3.02751e+02 1.05780e+02 Constr. rmsd 3.12414e-06 DD step 4839999 vol min/aver 0.373 load imb.: force 6.3% pme mesh/force 1.274 Step Time 4840000 9680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43705e+03 2.37285e+04 1.68125e+04 1.98776e+02 2.78507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38201e+04 -1.80973e+03 -1.48761e+05 6.11679e+02 -1.35817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51135e+04 -8.07034e+04 7.37050e+04 3.03426e+02 -8.80122e+01 Constr. rmsd 3.28341e-06 DD step 4844999 vol min/aver 0.412 load imb.: force 6.8% pme mesh/force 1.222 Step Time 4845000 9690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50752e+03 2.40846e+04 1.68421e+04 2.17386e+02 2.81305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34338e+04 -2.87130e+03 -1.47619e+05 5.81724e+02 -1.34878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55478e+04 -7.93301e+04 7.40158e+04 3.05816e+02 2.79074e+02 Constr. rmsd 2.99352e-06 DD step 4849999 vol min/aver 0.315 load imb.: force 7.3% pme mesh/force 1.192 Step Time 4850000 9700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38285e+03 2.42593e+04 1.71036e+04 1.56660e+02 2.84543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36497e+04 -2.33404e+03 -1.48328e+05 5.59270e+02 -1.35005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55932e+04 -7.94119e+04 7.42425e+04 3.06066e+02 1.32008e+02 Constr. rmsd 3.26462e-06 DD step 4854999 vol min/aver 0.336 load imb.: force 7.7% pme mesh/force 1.203 Step Time 4855000 9710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38389e+03 2.42032e+04 1.68160e+04 1.90264e+02 2.78443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33947e+04 -1.86981e+03 -1.49014e+05 6.16213e+02 -1.35284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55396e+04 -7.97446e+04 7.43397e+04 3.05771e+02 5.00031e+02 Constr. rmsd 3.16006e-06 DD step 4859999 vol min/aver 0.348 load imb.: force 9.4% pme mesh/force 1.246 Step Time 4860000 9720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32891e+03 2.41811e+04 1.69411e+04 1.67843e+02 2.81616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36656e+04 -2.68968e+03 -1.47731e+05 5.45931e+02 -1.35105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51123e+04 -7.99931e+04 7.45351e+04 3.03419e+02 3.48306e+02 Constr. rmsd 3.18029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4864999 vol min/aver 0.304! load imb.: force 5.9% pme mesh/force 1.275 Step Time 4865000 9730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32258e+03 2.40342e+04 1.70906e+04 1.96360e+02 2.81775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36595e+04 -2.44692e+03 -1.47717e+05 5.43077e+02 -1.34819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51744e+04 -7.96445e+04 7.43704e+04 3.03761e+02 2.95437e+02 Constr. rmsd 3.31593e-06 DD step 4869999 vol min/aver 0.315 load imb.: force 5.5% pme mesh/force 1.224 Step Time 4870000 9740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30239e+03 2.39936e+04 1.68405e+04 2.05636e+02 2.80012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32750e+04 -2.00173e+03 -1.49322e+05 5.87034e+02 -1.35870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54459e+04 -8.04237e+04 7.49717e+04 3.05255e+02 -1.65583e+02 Constr. rmsd 3.21701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4874999 vol min/aver 0.301! load imb.: force 11.0% pme mesh/force 1.268 Step Time 4875000 9750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32739e+03 2.39671e+04 1.69083e+04 1.52666e+02 2.88696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33193e+04 -2.22410e+03 -1.48667e+05 5.78484e+02 -1.35390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54315e+04 -7.99582e+04 7.50163e+04 3.05176e+02 1.94941e+02 Constr. rmsd 3.11960e-06 DD step 4879999 vol min/aver 0.316 load imb.: force 5.8% pme mesh/force 1.266 Step Time 4880000 9760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49034e+03 2.40643e+04 1.68500e+04 1.64529e+02 2.77262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35024e+04 -2.57427e+03 -1.47914e+05 5.77085e+02 -1.35072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51924e+04 -7.98796e+04 7.49402e+04 3.03860e+02 -2.61256e+02 Constr. rmsd 3.05382e-06 DD step 4884999 vol min/aver 0.383 load imb.: force 9.0% pme mesh/force 1.252 Step Time 4885000 9770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35027e+03 2.41979e+04 1.69704e+04 2.04857e+02 2.80859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36166e+04 -3.01408e+03 -1.46829e+05 5.81608e+02 -1.34346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53395e+04 -7.90065e+04 7.51403e+04 3.04670e+02 -3.71431e+02 Constr. rmsd 3.12358e-06 DD step 4889999 vol min/aver 0.318 load imb.: force 7.4% pme mesh/force 1.237 Step Time 4890000 9780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40248e+03 2.39354e+04 1.68648e+04 1.79981e+02 2.92631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34091e+04 -2.31084e+03 -1.48323e+05 5.80041e+02 -1.35154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51566e+04 -7.99971e+04 7.53358e+04 3.03662e+02 5.70441e+02 Constr. rmsd 3.11898e-06 DD step 4894999 vol min/aver 0.381 load imb.: force 7.7% pme mesh/force 1.153 Step Time 4895000 9790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46906e+03 2.37028e+04 1.68207e+04 1.74306e+02 2.86714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33661e+04 -2.61888e+03 -1.48369e+05 5.98045e+02 -1.35722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52439e+04 -8.04778e+04 7.56429e+04 3.04143e+02 -2.06167e+02 Constr. rmsd 3.29153e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4899999 vol min/aver 0.394! load imb.: force 7.7% pme mesh/force 1.169 Step Time 4900000 9800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37394e+03 2.42566e+04 1.68399e+04 1.47741e+02 2.76913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37691e+04 -2.75916e+03 -1.47474e+05 5.78933e+02 -1.35036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54872e+04 -7.95493e+04 7.58289e+04 3.05483e+02 -1.68073e+02 Constr. rmsd 3.12147e-06 DD step 4904999 vol min/aver 0.444 load imb.: force 5.3% pme mesh/force 1.260 Step Time 4905000 9810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44702e+03 2.41087e+04 1.70042e+04 2.05996e+02 2.84033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37104e+04 -2.95905e+03 -1.47466e+05 5.73197e+02 -1.34956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53106e+04 -7.96450e+04 7.60291e+04 3.04511e+02 -4.72432e+02 Constr. rmsd 3.07502e-06 DD step 4909999 vol min/aver 0.474 load imb.: force 7.1% pme mesh/force 1.232 Step Time 4910000 9820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47913e+03 2.40070e+04 1.69974e+04 1.56366e+02 2.81295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35822e+04 -3.09562e+03 -1.47262e+05 6.07685e+02 -1.34879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48672e+04 -8.00118e+04 7.60153e+04 3.02069e+02 -2.44808e+02 Constr. rmsd 3.01108e-06 DD step 4914999 vol min/aver 0.446 load imb.: force 6.9% pme mesh/force 1.221 Step Time 4915000 9830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27420e+03 2.38567e+04 1.69360e+04 1.63030e+02 2.76809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31016e+04 -1.98030e+03 -1.49124e+05 5.74218e+02 -1.35634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49966e+04 -8.06373e+04 7.62917e+04 3.02782e+02 3.14676e+02 Constr. rmsd 3.18089e-06 DD step 4919999 vol min/aver 0.350 load imb.: force 5.4% pme mesh/force 1.269 Step Time 4920000 9840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40778e+03 2.38834e+04 1.69646e+04 1.81097e+02 2.81746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40178e+04 -2.14621e+03 -1.48459e+05 5.67892e+02 -1.35801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49813e+04 -8.08200e+04 7.65419e+04 3.02697e+02 5.40721e+02 Constr. rmsd 3.30128e-06 DD step 4924999 vol min/aver 0.321 load imb.: force 6.1% pme mesh/force 1.247 Step Time 4925000 9850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31301e+03 2.42357e+04 1.69637e+04 1.81757e+02 2.75974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36609e+04 -2.20643e+03 -1.48684e+05 5.47635e+02 -1.35550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45650e+04 -8.09852e+04 7.65982e+04 3.00406e+02 -2.51821e+02 Constr. rmsd 3.24301e-06 DD step 4929999 vol min/aver 0.322 load imb.: force 6.8% pme mesh/force 1.349 Step Time 4930000 9860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27387e+03 2.41818e+04 1.70223e+04 2.05828e+02 2.79887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39667e+04 -2.18052e+03 -1.47514e+05 5.95066e+02 -1.34583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51649e+04 -7.94184e+04 7.66274e+04 3.03708e+02 -1.93272e+02 Constr. rmsd 3.14774e-06 DD step 4934999 vol min/aver 0.302 load imb.: force 6.2% pme mesh/force 1.163 Step Time 4935000 9870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32386e+03 2.40341e+04 1.68331e+04 1.51265e+02 2.77847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34804e+04 -2.45044e+03 -1.48370e+05 5.50764e+02 -1.35629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53073e+04 -8.03220e+04 7.66856e+04 3.04492e+02 -3.07815e+02 Constr. rmsd 3.25566e-06 DD step 4939999 vol min/aver 0.315 load imb.: force 8.2% pme mesh/force 1.257 Step Time 4940000 9880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12746e+03 2.38644e+04 1.68865e+04 1.64631e+02 2.94405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35651e+04 -2.26321e+03 -1.47946e+05 5.54492e+02 -1.35233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47947e+04 -8.04386e+04 7.68679e+04 3.01670e+02 6.53015e+02 Constr. rmsd 3.13350e-06 DD step 4944999 vol min/aver 0.332 load imb.: force 7.5% pme mesh/force 1.253 Step Time 4945000 9890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40332e+03 2.39321e+04 1.68057e+04 1.68899e+02 2.84188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36447e+04 -2.49025e+03 -1.47812e+05 5.76808e+02 -1.35218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50795e+04 -8.01384e+04 7.71425e+04 3.03238e+02 1.47065e+02 Constr. rmsd 3.31748e-06 DD step 4949999 vol min/aver 0.307 load imb.: force 6.5% pme mesh/force 1.258 Step Time 4950000 9900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24797e+03 2.33585e+04 1.70624e+04 1.50329e+02 2.92491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37092e+04 -2.15731e+03 -1.48657e+05 5.41340e+02 -1.36238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50362e+04 -8.12019e+04 7.69293e+04 3.03000e+02 1.89786e+02 Constr. rmsd 3.23920e-06 DD step 4954999 vol min/aver 0.361 load imb.: force 5.6% pme mesh/force 1.327 Step Time 4955000 9910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34638e+03 2.40045e+04 1.68657e+04 1.83133e+02 2.74923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37271e+04 -1.95437e+03 -1.48842e+05 5.95375e+02 -1.35779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52973e+04 -8.04815e+04 7.75606e+04 3.04437e+02 -7.73549e+01 Constr. rmsd 3.20081e-06 DD step 4959999 vol min/aver 0.350 load imb.: force 9.2% pme mesh/force 1.234 Step Time 4960000 9920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46555e+03 2.36934e+04 1.70092e+04 1.60362e+02 2.85124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35243e+04 -2.62420e+03 -1.47876e+05 6.04484e+02 -1.35240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46195e+04 -8.06206e+04 7.77444e+04 3.00706e+02 -2.46192e+02 Constr. rmsd 3.27416e-06 DD step 4964999 vol min/aver 0.346 load imb.: force 6.4% pme mesh/force 1.227 Step Time 4965000 9930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32789e+03 2.39568e+04 1.69180e+04 2.39906e+02 2.80488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36926e+04 -1.62713e+03 -1.49419e+05 6.02838e+02 -1.35888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47219e+04 -8.11665e+04 7.80297e+04 3.01269e+02 4.00675e+02 Constr. rmsd 3.15537e-06 DD step 4969999 vol min/aver 0.311 load imb.: force 5.1% pme mesh/force 1.266 Step Time 4970000 9940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28755e+03 2.41314e+04 1.69418e+04 1.47121e+02 2.91886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34929e+04 -2.97826e+03 -1.47543e+05 5.74198e+02 -1.35014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51332e+04 -7.98805e+04 7.80479e+04 3.03534e+02 1.84238e+02 Constr. rmsd 3.27261e-06 DD step 4974999 vol min/aver 0.318 load imb.: force 9.4% pme mesh/force 1.232 Step Time 4975000 9950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30775e+03 2.41467e+04 1.67588e+04 1.66065e+02 2.80137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36573e+04 -2.78518e+03 -1.47432e+05 5.78812e+02 -1.35115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52634e+04 -7.98514e+04 7.81830e+04 3.04251e+02 5.36998e+01 Constr. rmsd 3.09651e-06 DD step 4979999 vol min/aver 0.336 load imb.: force 5.3% pme mesh/force 1.229 Step Time 4980000 9960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31470e+03 2.37706e+04 1.67759e+04 1.80924e+02 2.84046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35405e+04 -2.26690e+03 -1.48545e+05 5.78689e+02 -1.35891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49918e+04 -8.08992e+04 7.82883e+04 3.02755e+02 4.10784e+01 Constr. rmsd 3.19428e-06 DD step 4984999 vol min/aver 0.334 load imb.: force 9.8% pme mesh/force 1.189 Step Time 4985000 9970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26063e+03 2.37467e+04 1.69457e+04 1.79281e+02 2.84722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35384e+04 -1.81798e+03 -1.49398e+05 6.02283e+02 -1.36172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45106e+04 -8.16618e+04 7.84347e+04 3.00106e+02 -1.28645e+02 Constr. rmsd 3.10018e-06 DD step 4989999 vol min/aver 0.309 load imb.: force 7.2% pme mesh/force 1.205 Step Time 4990000 9980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45588e+03 2.38476e+04 1.68291e+04 1.49867e+02 2.82433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37940e+04 -2.50404e+03 -1.48063e+05 6.04379e+02 -1.35650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48942e+04 -8.07561e+04 7.84376e+04 3.02218e+02 -3.73810e+02 Constr. rmsd 3.16768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4994999 vol min/aver 0.295! load imb.: force 7.2% pme mesh/force 1.240 Step Time 4995000 9990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45988e+03 2.39574e+04 1.69587e+04 1.66628e+02 2.86810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38670e+04 -2.15642e+03 -1.48112e+05 5.96618e+02 -1.35128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45712e+04 -8.05566e+04 7.87608e+04 3.00440e+02 1.02126e+01 Constr. rmsd 3.14575e-06 DD step 4999999 vol min/aver 0.308 load imb.: force 7.8% pme mesh/force 1.177 Step Time 5000000 10000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48162e+03 2.38430e+04 1.67957e+04 1.54932e+02 2.90112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37086e+04 -2.31555e+03 -1.47881e+05 5.90956e+02 -1.35138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55897e+04 -7.95481e+04 7.87610e+04 3.06047e+02 -8.50194e+01 Constr. rmsd 3.18842e-06 DD step 5004999 vol min/aver 0.326 load imb.: force 5.0% pme mesh/force 1.227 Step Time 5005000 10010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30866e+03 2.41665e+04 1.66052e+04 1.68468e+02 2.80998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36845e+04 -2.13777e+03 -1.48985e+05 5.92281e+02 -1.36156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50898e+04 -8.10660e+04 7.88607e+04 3.03295e+02 -2.68077e+02 Constr. rmsd 3.13873e-06 DD step 5009999 vol min/aver 0.303 load imb.: force 6.5% pme mesh/force 1.246 Step Time 5010000 10020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19773e+03 2.39903e+04 1.70371e+04 1.85497e+02 2.84638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35121e+04 -1.54749e+03 -1.49643e+05 6.04703e+02 -1.35841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43734e+04 -8.14675e+04 7.92168e+04 2.99351e+02 -6.25799e+01 Constr. rmsd 3.14930e-06 DD step 5014999 vol min/aver 0.329 load imb.: force 9.7% pme mesh/force 1.189 Step Time 5015000 10030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42999e+03 2.40680e+04 1.69706e+04 1.64096e+02 2.86369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39306e+04 -2.83493e+03 -1.47377e+05 5.81791e+02 -1.35064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55510e+04 -7.95135e+04 7.93173e+04 3.05834e+02 -3.85735e+02 Constr. rmsd 3.17917e-06 DD step 5019999 vol min/aver 0.313 load imb.: force 8.7% pme mesh/force 1.189 Step Time 5020000 10040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36497e+03 2.44000e+04 1.68922e+04 1.94236e+02 2.86323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37836e+04 -2.06161e+03 -1.48803e+05 5.47944e+02 -1.35385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45892e+04 -8.07961e+04 7.95450e+04 3.00539e+02 -2.81149e+02 Constr. rmsd 3.13000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5024999 vol min/aver 0.290! load imb.: force 5.0% pme mesh/force 1.238 Step Time 5025000 10050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31376e+03 2.42385e+04 1.69183e+04 1.95748e+02 2.80692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34112e+04 -2.13800e+03 -1.47868e+05 5.79508e+02 -1.34365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53405e+04 -7.90242e+04 7.94845e+04 3.04675e+02 -1.55465e+02 Constr. rmsd 3.35913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5029999 vol min/aver 0.297! load imb.: force 8.7% pme mesh/force 1.181 Step Time 5030000 10060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26962e+03 2.39487e+04 1.67932e+04 1.65228e+02 2.72298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32270e+04 -2.30998e+03 -1.48222e+05 5.63408e+02 -1.35295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48885e+04 -8.04070e+04 7.99081e+04 3.02186e+02 -2.22373e+02 Constr. rmsd 3.22562e-06 DD step 5034999 vol min/aver 0.350 load imb.: force 7.6% pme mesh/force 1.283 Step Time 5035000 10070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44700e+03 2.39906e+04 1.69757e+04 1.97000e+02 2.81910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38549e+04 -2.34950e+03 -1.47669e+05 5.75351e+02 -1.34869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44229e+04 -8.04460e+04 8.00462e+04 2.99623e+02 -2.56421e+02 Constr. rmsd 3.14533e-06 DD step 5039999 vol min/aver 0.337 load imb.: force 7.0% pme mesh/force 1.379 Step Time 5040000 10080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32049e+03 2.36408e+04 1.70263e+04 2.00207e+02 2.90348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37172e+04 -2.22441e+03 -1.48332e+05 5.45308e+02 -1.35637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50798e+04 -8.05574e+04 8.01098e+04 3.03240e+02 3.64831e+02 Constr. rmsd 3.20173e-06 DD step 5044999 vol min/aver 0.314 load imb.: force 7.9% pme mesh/force 1.170 Step Time 5045000 10090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28876e+03 2.36030e+04 1.69435e+04 1.71758e+02 2.87126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33854e+04 -2.08663e+03 -1.49270e+05 5.68557e+02 -1.36296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47134e+04 -8.15822e+04 8.02594e+04 3.01223e+02 2.10376e+02 Constr. rmsd 3.28840e-06 DD step 5049999 vol min/aver 0.347 load imb.: force 5.9% pme mesh/force 1.269 Step Time 5050000 10100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35243e+03 2.39615e+04 1.67407e+04 1.94821e+02 2.86553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36189e+04 -2.53281e+03 -1.48718e+05 5.73362e+02 -1.36181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49336e+04 -8.12478e+04 8.05530e+04 3.02435e+02 4.72405e+01 Constr. rmsd 3.22303e-06 DD step 5054999 vol min/aver 0.363 load imb.: force 6.9% pme mesh/force 1.249 Step Time 5055000 10110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60024e+03 2.42065e+04 1.68430e+04 2.03926e+02 2.87974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34589e+04 -2.05772e+03 -1.48690e+05 5.81104e+02 -1.34892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53634e+04 -7.95289e+04 8.06366e+04 3.04801e+02 2.15962e+02 Constr. rmsd 3.22090e-06 DD step 5059999 vol min/aver 0.381 load imb.: force 9.0% pme mesh/force 1.226 Step Time 5060000 10120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26501e+03 2.38656e+04 1.70154e+04 1.70389e+02 2.88262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33022e+04 -2.75138e+03 -1.48225e+05 6.17232e+02 -1.35462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55301e+04 -7.99320e+04 8.08865e+04 3.05719e+02 1.17045e+02 Constr. rmsd 3.29266e-06 DD step 5064999 vol min/aver 0.310 load imb.: force 7.0% pme mesh/force 1.207 Step Time 5065000 10130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43407e+03 2.40965e+04 1.69661e+04 1.61695e+02 2.81206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35317e+04 -1.72486e+03 -1.48813e+05 5.64791e+02 -1.35034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55046e+04 -7.95296e+04 8.09032e+04 3.05579e+02 3.78422e+02 Constr. rmsd 3.27950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5069999 vol min/aver 0.318! load imb.: force 5.7% pme mesh/force 1.205 Step Time 5070000 10140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37954e+03 2.39125e+04 1.68603e+04 1.75907e+02 2.75488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36501e+04 -2.73370e+03 -1.47957e+05 5.91714e+02 -1.35666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58651e+04 -7.98008e+04 8.09619e+04 3.07563e+02 -6.33791e+02 Constr. rmsd 3.21484e-06 DD step 5074999 vol min/aver 0.324 load imb.: force 8.0% pme mesh/force 1.207 Step Time 5075000 10150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45414e+03 2.44154e+04 1.67498e+04 1.65418e+02 2.72417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35670e+04 -2.17876e+03 -1.48009e+05 6.20549e+02 -1.34625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56867e+04 -7.89384e+04 8.10889e+04 3.06581e+02 -3.90491e+01 Constr. rmsd 3.20690e-06 DD step 5079999 vol min/aver 0.304 load imb.: force 8.0% pme mesh/force 1.345 Step Time 5080000 10160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40486e+03 2.36249e+04 1.69654e+04 1.75375e+02 2.80864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35440e+04 -2.08315e+03 -1.48226e+05 6.27678e+02 -1.35246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50486e+04 -8.01978e+04 8.11672e+04 3.03068e+02 9.75975e+01 Constr. rmsd 3.13812e-06 DD step 5084999 vol min/aver 0.378 load imb.: force 10.8% pme mesh/force 1.201 Step Time 5085000 10170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43202e+03 2.41807e+04 1.68957e+04 1.57802e+02 2.84519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34248e+04 -2.38371e+03 -1.48538e+05 6.01048e+02 -1.35234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49346e+04 -8.02995e+04 8.17385e+04 3.02441e+02 -3.29613e+02 Constr. rmsd 3.14830e-06 DD step 5089999 vol min/aver 0.339 load imb.: force 5.2% pme mesh/force 1.197 Step Time 5090000 10180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54245e+03 2.42826e+04 1.68716e+04 1.96502e+02 2.79684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32898e+04 -2.58477e+03 -1.49236e+05 6.00533e+02 -1.35820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49976e+04 -8.08226e+04 8.19743e+04 3.02787e+02 1.54005e+02 Constr. rmsd 3.18721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5094999 vol min/aver 0.309! load imb.: force 6.6% pme mesh/force 1.196 Step Time 5095000 10190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37000e+03 2.37564e+04 1.67882e+04 1.89837e+02 2.77288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35114e+04 -1.63550e+03 -1.50017e+05 5.94352e+02 -1.36692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43164e+04 -8.23755e+04 8.20372e+04 2.99037e+02 1.24011e+02 Constr. rmsd 3.20946e-06 DD step 5099999 vol min/aver 0.332 load imb.: force 11.5% pme mesh/force 1.230 Step Time 5100000 10200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32046e+03 2.39820e+04 1.67472e+04 1.79052e+02 2.75285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35406e+04 -2.59909e+03 -1.48461e+05 5.82287e+02 -1.36036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52510e+04 -8.07854e+04 8.20234e+04 3.04182e+02 -6.49812e+02 Constr. rmsd 3.07347e-06 DD step 5104999 vol min/aver 0.382 load imb.: force 6.2% pme mesh/force 1.178 Step Time 5105000 10210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39993e+03 2.39644e+04 1.68451e+04 1.88576e+02 2.72226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35374e+04 -2.89786e+03 -1.48486e+05 5.67595e+02 -1.36233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50318e+04 -8.12014e+04 8.22887e+04 3.02975e+02 -6.79839e+02 Constr. rmsd 3.22410e-06 DD step 5109999 vol min/aver 0.340 load imb.: force 7.8% pme mesh/force 1.215 Step Time 5110000 10220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46072e+03 2.40485e+04 1.68841e+04 1.63991e+02 2.79842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33369e+04 -2.48555e+03 -1.48263e+05 6.00659e+02 -1.35129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57973e+04 -7.93321e+04 8.25227e+04 3.07190e+02 -8.87044e+01 Constr. rmsd 3.29920e-06 DD step 5114999 vol min/aver 0.319 load imb.: force 5.4% pme mesh/force 1.205 Step Time 5115000 10230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31742e+03 2.42519e+04 1.66612e+04 1.92765e+02 2.81640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35648e+04 -2.69208e+03 -1.48501e+05 5.52363e+02 -1.35966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51574e+04 -8.08088e+04 8.25852e+04 3.03667e+02 5.30102e+01 Constr. rmsd 3.26694e-06 DD step 5119999 vol min/aver 0.304 load imb.: force 7.4% pme mesh/force 1.154 Step Time 5120000 10240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47436e+03 2.34882e+04 1.68158e+04 1.82698e+02 2.86655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35195e+04 -2.26996e+03 -1.49412e+05 5.87273e+02 -1.36786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48501e+04 -8.19363e+04 8.28625e+04 3.01975e+02 1.72898e+02 Constr. rmsd 3.10141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5124999 vol min/aver 0.292! load imb.: force 7.2% pme mesh/force 1.496 Step Time 5125000 10250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39807e+03 2.41320e+04 1.67745e+04 1.75252e+02 2.83643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33071e+04 -2.07369e+03 -1.49585e+05 5.67892e+02 -1.36082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46411e+04 -8.14408e+04 8.29804e+04 3.00825e+02 2.46499e+02 Constr. rmsd 3.30429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5129999 vol min/aver 0.296! load imb.: force 6.7% pme mesh/force 1.308 Step Time 5130000 10260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44909e+03 2.43743e+04 1.69967e+04 1.68417e+02 2.74987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36184e+04 -2.48559e+03 -1.48406e+05 5.88251e+02 -1.35184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50222e+04 -8.01617e+04 8.30762e+04 3.02923e+02 -2.53724e+02 Constr. rmsd 3.22395e-06 DD step 5134999 vol min/aver 0.318 load imb.: force 7.5% pme mesh/force 1.255 Step Time 5135000 10270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32496e+03 2.43104e+04 1.70044e+04 1.99186e+02 2.78529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33395e+04 -2.32690e+03 -1.49111e+05 5.60851e+02 -1.35592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55306e+04 -8.00616e+04 8.32456e+04 3.05722e+02 -3.89313e+01 Constr. rmsd 3.22785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5139999 vol min/aver 0.304! load imb.: force 6.4% pme mesh/force 1.225 Step Time 5140000 10280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47816e+03 2.37281e+04 1.69201e+04 1.83637e+02 2.87740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28758e+04 -1.66121e+03 -1.50365e+05 6.06344e+02 -1.36108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51033e+04 -8.10046e+04 8.36055e+04 3.03369e+02 2.57194e+02 Constr. rmsd 3.13768e-06 DD step 5144999 vol min/aver 0.326 load imb.: force 5.2% pme mesh/force 1.192 Step Time 5145000 10290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40134e+03 2.43335e+04 1.69545e+04 1.44156e+02 2.83258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31917e+04 -3.20234e+03 -1.47601e+05 6.17251e+02 -1.34712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59820e+04 -7.87299e+04 8.35834e+04 3.08207e+02 -1.53784e+02 Constr. rmsd 3.32676e-06 DD step 5149999 vol min/aver 0.324 load imb.: force 10.0% pme mesh/force 1.216 Step Time 5150000 10300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33789e+03 2.36589e+04 1.69512e+04 1.69507e+02 2.84315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32953e+04 -2.59143e+03 -1.48926e+05 5.67590e+02 -1.36285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53000e+04 -8.09847e+04 8.36637e+04 3.04452e+02 3.79482e+02 Constr. rmsd 3.16098e-06 DD step 5154999 vol min/aver 0.346 load imb.: force 6.7% pme mesh/force 1.206 Step Time 5155000 10310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44839e+03 2.40849e+04 1.69355e+04 1.46423e+02 2.80789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35764e+04 -2.92993e+03 -1.47925e+05 5.98217e+02 -1.35410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57877e+04 -7.96225e+04 8.37575e+04 3.07137e+02 -1.61171e+02 Constr. rmsd 3.34442e-06 DD step 5159999 vol min/aver 0.331 load imb.: force 5.3% pme mesh/force 1.170 Step Time 5160000 10320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28690e+03 2.41147e+04 1.67674e+04 1.92580e+02 2.77861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35442e+04 -3.26119e+03 -1.47440e+05 5.90760e+02 -1.35514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51884e+04 -8.03256e+04 8.38789e+04 3.03838e+02 -5.62213e+02 Constr. rmsd 3.27218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5164999 vol min/aver 0.285! load imb.: force 8.0% pme mesh/force 1.169 Step Time 5165000 10330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38061e+03 2.40658e+04 1.69528e+04 2.33697e+02 2.80879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37390e+04 -2.80441e+03 -1.46900e+05 5.83169e+02 -1.34419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55616e+04 -7.88571e+04 8.38771e+04 3.05892e+02 3.61145e+01 Constr. rmsd 3.22509e-06 DD step 5169999 vol min/aver 0.322 load imb.: force 6.8% pme mesh/force 1.438 Step Time 5170000 10340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39015e+03 2.39083e+04 1.69653e+04 1.85787e+02 2.74206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34646e+04 -2.92713e+03 -1.47656e+05 6.03127e+02 -1.35253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55600e+04 -7.96933e+04 8.42695e+04 3.05884e+02 -7.93947e+01 Constr. rmsd 3.17081e-06 DD step 5174999 vol min/aver 0.331 load imb.: force 6.5% pme mesh/force 1.195 Step Time 5175000 10350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45883e+03 2.39193e+04 1.68821e+04 1.37771e+02 2.84482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35938e+04 -2.17708e+03 -1.48455e+05 6.26193e+02 -1.35357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51650e+04 -8.01919e+04 8.42438e+04 3.03709e+02 -1.85644e+02 Constr. rmsd 3.17544e-06 DD step 5179999 vol min/aver 0.323 load imb.: force 7.7% pme mesh/force 1.268 Step Time 5180000 10360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30442e+03 2.40233e+04 1.68719e+04 1.94924e+02 2.90596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32704e+04 -2.95392e+03 -1.46847e+05 6.03339e+02 -1.34168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57101e+04 -7.84577e+04 8.45377e+04 3.06710e+02 2.37772e+02 Constr. rmsd 3.34728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5184999 vol min/aver 0.313! load imb.: force 8.5% pme mesh/force 1.209 Step Time 5185000 10370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49046e+03 2.39844e+04 1.69469e+04 1.68310e+02 2.73085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35843e+04 -2.42563e+03 -1.48488e+05 5.64411e+02 -1.35613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48700e+04 -8.07430e+04 8.48652e+04 3.02085e+02 -8.23320e+01 Constr. rmsd 3.13814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5189999 vol min/aver 0.312! load imb.: force 7.7% pme mesh/force 1.213 Step Time 5190000 10380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58952e+03 2.40440e+04 1.69120e+04 1.97068e+02 2.75989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37199e+04 -2.72273e+03 -1.47358e+05 5.85830e+02 -1.34712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46714e+04 -8.00406e+04 8.48612e+04 3.00992e+02 -4.36079e+02 Constr. rmsd 3.19894e-06 DD step 5194999 vol min/aver 0.312 load imb.: force 7.9% pme mesh/force 1.169 Step Time 5195000 10390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34991e+03 2.41058e+04 1.68168e+04 2.06720e+02 2.84149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35506e+04 -2.86909e+03 -1.48170e+05 5.72366e+02 -1.35697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57627e+04 -7.99338e+04 8.49239e+04 3.07000e+02 -5.74250e+02 Constr. rmsd 3.15729e-06 DD step 5199999 vol min/aver 0.338 load imb.: force 4.8% pme mesh/force 1.222 Step Time 5200000 10400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34705e+03 2.44473e+04 1.66975e+04 1.73751e+02 2.70333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34457e+04 -2.23650e+03 -1.49082e+05 6.05024e+02 -1.35790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50738e+04 -8.07161e+04 8.50597e+04 3.03207e+02 -1.70604e+02 Constr. rmsd 3.20624e-06 DD step 5204999 vol min/aver 0.351 load imb.: force 6.3% pme mesh/force 1.227 Step Time 5205000 10410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35070e+03 2.40488e+04 1.68227e+04 1.79609e+02 2.85039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32912e+04 -2.36104e+03 -1.49062e+05 5.70359e+02 -1.35891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43880e+04 -8.15033e+04 8.56274e+04 2.99431e+02 8.58628e+01 Constr. rmsd 3.10578e-06 DD step 5209999 vol min/aver 0.328 load imb.: force 7.7% pme mesh/force 1.216 Step Time 5210000 10420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47942e+03 2.40499e+04 1.69152e+04 2.04054e+02 2.83202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36636e+04 -2.28478e+03 -1.48787e+05 6.04803e+02 -1.35650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57746e+04 -7.98758e+04 8.56969e+04 3.07065e+02 -1.78899e+02 Constr. rmsd 3.28143e-06 DD step 5214999 vol min/aver 0.335 load imb.: force 6.2% pme mesh/force 1.223 Step Time 5215000 10430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37214e+03 2.40616e+04 1.69354e+04 1.48490e+02 2.85815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34207e+04 -1.76284e+03 -1.48911e+05 6.07289e+02 -1.35111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56789e+04 -7.94322e+04 8.56404e+04 3.06538e+02 1.43827e+02 Constr. rmsd 3.17652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5219999 vol min/aver 0.313! load imb.: force 7.2% pme mesh/force 1.259 Step Time 5220000 10440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39812e+03 2.40828e+04 1.69128e+04 1.81070e+02 2.91780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32945e+04 -2.30661e+03 -1.48009e+05 6.10066e+02 -1.34508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56605e+04 -7.88474e+04 8.57820e+04 3.06437e+02 -3.90703e+02 Constr. rmsd 3.27967e-06 DD step 5224999 vol min/aver 0.327 load imb.: force 5.1% pme mesh/force 1.342 Step Time 5225000 10450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29768e+03 2.36792e+04 1.70688e+04 1.75993e+02 2.86831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37380e+04 -2.03153e+03 -1.48437e+05 6.17885e+02 -1.35498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51132e+04 -8.03850e+04 8.58267e+04 3.03423e+02 -1.68883e+02 Constr. rmsd 3.22467e-06 DD step 5229999 vol min/aver 0.332 load imb.: force 10.2% pme mesh/force 1.335 Step Time 5230000 10460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55218e+03 2.39032e+04 1.69330e+04 1.61028e+02 2.83106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39892e+04 -1.95083e+03 -1.48203e+05 5.93132e+02 -1.35169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51999e+04 -7.99695e+04 8.61930e+04 3.03901e+02 -6.83432e+01 Constr. rmsd 3.13222e-06 DD step 5234999 vol min/aver 0.331 load imb.: force 9.2% pme mesh/force 1.183 Step Time 5235000 10470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33439e+03 2.43242e+04 1.69355e+04 1.74007e+02 2.95176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37064e+04 -2.15223e+03 -1.48620e+05 5.90047e+02 -1.35169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55240e+04 -7.96446e+04 8.64599e+04 3.05686e+02 5.03538e+02 Constr. rmsd 3.15216e-06 DD step 5239999 vol min/aver 0.321 load imb.: force 6.7% pme mesh/force 1.215 Step Time 5240000 10480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31361e+03 2.41472e+04 1.69144e+04 1.42215e+02 2.81327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37280e+04 -1.87794e+03 -1.48994e+05 5.72299e+02 -1.35697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44974e+04 -8.11992e+04 8.66343e+04 3.00033e+02 4.09332e+02 Constr. rmsd 3.20635e-06 DD step 5244999 vol min/aver 0.348 load imb.: force 8.3% pme mesh/force 1.204 Step Time 5245000 10490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25068e+03 2.39481e+04 1.68916e+04 1.79547e+02 2.76735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37817e+04 -2.30659e+03 -1.48556e+05 5.80192e+02 -1.36026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49012e+04 -8.11251e+04 8.67973e+04 3.02256e+02 -6.07995e+01 Constr. rmsd 3.15323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5249999 vol min/aver 0.310! load imb.: force 7.0% pme mesh/force 1.205 Step Time 5250000 10500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57347e+03 2.40612e+04 1.68942e+04 1.97711e+02 2.83064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39328e+04 -2.01724e+03 -1.48391e+05 6.34853e+02 -1.35149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39859e+04 -8.11631e+04 8.69866e+04 2.97217e+02 -7.39396e+01 Constr. rmsd 3.13813e-06 DD step 5254999 vol min/aver 0.341 load imb.: force 6.4% pme mesh/force 1.252 Step Time 5255000 10510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32102e+03 2.41324e+04 1.70600e+04 1.51603e+02 2.80115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39528e+04 -2.35584e+03 -1.47723e+05 5.50250e+02 -1.35015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54181e+04 -7.95968e+04 8.68473e+04 3.05102e+02 -3.89761e+02 Constr. rmsd 3.33257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5259999 vol min/aver 0.333! load imb.: force 5.8% pme mesh/force 1.248 Step Time 5260000 10520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20961e+03 2.40755e+04 1.70019e+04 1.77286e+02 2.98673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37970e+04 -2.40307e+03 -1.48129e+05 6.04670e+02 -1.35273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53723e+04 -7.99006e+04 8.72720e+04 3.04850e+02 -8.31454e+00 Constr. rmsd 3.20808e-06 DD step 5264999 vol min/aver 0.364 load imb.: force 7.7% pme mesh/force 1.282 Step Time 5265000 10530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32097e+03 2.40127e+04 1.70594e+04 1.58518e+02 2.86244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40912e+04 -2.62104e+03 -1.47460e+05 5.49968e+02 -1.35208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47448e+04 -8.04631e+04 8.73331e+04 3.01395e+02 2.43837e+02 Constr. rmsd 3.22116e-06 DD step 5269999 vol min/aver 0.359 load imb.: force 5.1% pme mesh/force 1.251 Step Time 5270000 10540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20578e+03 2.37821e+04 1.68086e+04 2.14386e+02 2.81456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35968e+04 -2.42635e+03 -1.48628e+05 5.74352e+02 -1.36252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44586e+04 -8.17932e+04 8.74149e+04 2.99820e+02 -1.15521e+02 Constr. rmsd 3.06747e-06 DD step 5274999 vol min/aver 0.346 load imb.: force 5.2% pme mesh/force 1.182 Step Time 5275000 10550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34822e+03 2.41887e+04 1.67788e+04 1.92087e+02 2.92254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39758e+04 -2.17214e+03 -1.48210e+05 6.00076e+02 -1.35328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48749e+04 -8.04526e+04 8.78253e+04 3.02112e+02 9.79103e+00 Constr. rmsd 3.07568e-06 DD step 5279999 vol min/aver 0.361 load imb.: force 6.6% pme mesh/force 1.220 Step Time 5280000 10560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36929e+03 2.40908e+04 1.69277e+04 1.53539e+02 2.84183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37100e+04 -2.30904e+03 -1.47429e+05 5.49521e+02 -1.34515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48286e+04 -7.96869e+04 8.76194e+04 3.01857e+02 -1.40198e+02 Constr. rmsd 3.21006e-06 DD step 5284999 vol min/aver 0.332 load imb.: force 5.8% pme mesh/force 1.208 Step Time 5285000 10570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45223e+03 2.40970e+04 1.70791e+04 1.83577e+02 2.82480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42402e+04 -2.13677e+03 -1.48443e+05 5.90543e+02 -1.35593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40169e+04 -8.15761e+04 8.80230e+04 2.97388e+02 2.55372e+02 Constr. rmsd 3.03132e-06 DD step 5289999 vol min/aver 0.340 load imb.: force 5.9% pme mesh/force 1.237 Step Time 5290000 10580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15578e+03 2.40352e+04 1.68504e+04 1.66390e+02 2.76725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42264e+04 -2.34279e+03 -1.48013e+05 5.54830e+02 -1.36052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53071e+04 -8.07454e+04 8.80463e+04 3.04491e+02 -3.32964e+02 Constr. rmsd 3.29511e-06 DD step 5294999 vol min/aver 0.322 load imb.: force 7.9% pme mesh/force 1.235 Step Time 5295000 10590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40063e+03 2.37098e+04 1.68843e+04 1.82084e+02 2.88752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39600e+04 -2.09376e+03 -1.48105e+05 5.92326e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53887e+04 -8.01136e+04 8.79010e+04 3.04940e+02 -2.74137e+02 Constr. rmsd 3.25175e-06 DD step 5299999 vol min/aver 0.350 load imb.: force 4.9% pme mesh/force 1.226 Step Time 5300000 10600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50465e+03 2.39154e+04 1.68788e+04 1.83207e+02 2.79792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42072e+04 -2.58541e+03 -1.47346e+05 5.76804e+02 -1.35282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51059e+04 -8.01760e+04 8.84561e+04 3.03384e+02 6.72247e+01 Constr. rmsd 3.10661e-06 DD step 5304999 vol min/aver 0.331 load imb.: force 7.9% pme mesh/force 1.204 Step Time 5305000 10610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37741e+03 2.39454e+04 1.70742e+04 1.56037e+02 2.84130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38484e+04 -3.02607e+03 -1.47668e+05 6.06901e+02 -1.35541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45420e+04 -8.09989e+04 8.85373e+04 3.00279e+02 5.96650e+01 Constr. rmsd 3.15189e-06 DD step 5309999 vol min/aver 0.340 load imb.: force 6.4% pme mesh/force 1.231 Step Time 5310000 10620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45447e+03 2.38072e+04 1.66418e+04 2.23803e+02 2.81185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35782e+04 -1.69775e+03 -1.49361e+05 5.50076e+02 -1.36147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40227e+04 -8.21245e+04 8.87769e+04 2.97420e+02 -1.42750e+02 Constr. rmsd 3.04248e-06 DD step 5314999 vol min/aver 0.352 load imb.: force 5.7% pme mesh/force 1.212 Step Time 5315000 10630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43206e+03 2.42149e+04 1.69714e+04 1.51789e+02 2.79827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35948e+04 -2.45690e+03 -1.48183e+05 5.49065e+02 -1.35118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50028e+04 -8.01147e+04 8.88183e+04 3.02816e+02 -4.73627e+01 Constr. rmsd 3.16034e-06 DD step 5319999 vol min/aver 0.325 load imb.: force 6.4% pme mesh/force 1.240 Step Time 5320000 10640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30042e+03 2.40962e+04 1.69485e+04 1.86785e+02 2.88131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39355e+04 -2.15231e+03 -1.49011e+05 5.75345e+02 -1.36110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40242e+04 -8.20858e+04 8.88599e+04 2.97428e+02 2.34101e+02 Constr. rmsd 3.09724e-06 DD step 5324999 vol min/aver 0.328 load imb.: force 7.5% pme mesh/force 1.249 Step Time 5325000 10650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22739e+03 2.36295e+04 1.69809e+04 1.71176e+02 2.80246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38626e+04 -2.66730e+03 -1.48192e+05 5.52857e+02 -1.36357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41792e+04 -8.21782e+04 8.91481e+04 2.98281e+02 6.44063e+01 Constr. rmsd 3.17699e-06 DD step 5329999 vol min/aver 0.316 load imb.: force 5.2% pme mesh/force 1.183 Step Time 5330000 10660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33388e+03 2.37419e+04 1.68296e+04 1.63492e+02 2.81551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35909e+04 -1.93170e+03 -1.49099e+05 5.53241e+02 -1.36184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46519e+04 -8.15322e+04 8.94219e+04 3.00884e+02 -1.40918e+02 Constr. rmsd 3.09096e-06 DD step 5334999 vol min/aver 0.338 load imb.: force 12.2% pme mesh/force 1.208 Step Time 5335000 10670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48341e+03 2.43363e+04 1.71446e+04 1.76211e+02 2.85894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37480e+04 -2.63325e+03 -1.47036e+05 5.85930e+02 -1.33832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56322e+04 -7.81993e+04 8.94067e+04 3.06281e+02 -1.24711e+02 Constr. rmsd 3.29740e-06 DD step 5339999 vol min/aver 0.341 load imb.: force 8.1% pme mesh/force 1.329 Step Time 5340000 10680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35783e+03 2.40165e+04 1.70671e+04 1.46491e+02 2.80565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36186e+04 -1.98264e+03 -1.48683e+05 5.37546e+02 -1.35353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48950e+04 -8.04578e+04 8.93957e+04 3.02223e+02 1.87769e+01 Constr. rmsd 3.10427e-06 DD step 5344999 vol min/aver 0.331 load imb.: force 6.9% pme mesh/force 1.172 Step Time 5345000 10690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45872e+03 2.42764e+04 1.71526e+04 1.73684e+02 2.84621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35076e+04 -2.28667e+03 -1.48360e+05 5.68730e+02 -1.34678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53665e+04 -7.93114e+04 8.96277e+04 3.04818e+02 -1.55737e+02 Constr. rmsd 3.18548e-06 DD step 5349999 vol min/aver 0.366 load imb.: force 11.4% pme mesh/force 1.255 Step Time 5350000 10700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43740e+03 2.39328e+04 1.70251e+04 2.10397e+02 2.79427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33884e+04 -1.69847e+03 -1.49677e+05 5.60724e+02 -1.35803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48323e+04 -8.09709e+04 8.98416e+04 3.01877e+02 1.77285e+02 Constr. rmsd 3.18666e-06 DD step 5354999 vol min/aver 0.340 load imb.: force 7.0% pme mesh/force 1.231 Step Time 5355000 10710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43097e+03 2.44543e+04 1.68007e+04 1.60035e+02 2.74042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33738e+04 -2.87385e+03 -1.47838e+05 5.92811e+02 -1.34906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55827e+04 -7.93236e+04 8.98528e+04 3.06009e+02 -1.65408e+02 Constr. rmsd 3.25743e-06 DD step 5359999 vol min/aver 0.322 load imb.: force 8.0% pme mesh/force 1.203 Step Time 5360000 10720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43767e+03 2.42325e+04 1.69244e+04 1.54424e+02 2.81322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32658e+04 -2.39580e+03 -1.47811e+05 5.83772e+02 -1.34327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57358e+04 -7.85909e+04 8.99116e+04 3.06851e+02 -2.05452e+02 Constr. rmsd 3.16692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5364999 vol min/aver 0.300! load imb.: force 9.3% pme mesh/force 1.282 Step Time 5365000 10730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25800e+03 2.38449e+04 1.66758e+04 1.83499e+02 2.86261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31446e+04 -1.35179e+03 -1.49745e+05 5.78534e+02 -1.35838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53234e+04 -8.05144e+04 9.00659e+04 3.04581e+02 2.23882e+02 Constr. rmsd 3.06119e-06 DD step 5369999 vol min/aver 0.373 load imb.: force 7.1% pme mesh/force 1.254 Step Time 5370000 10740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31867e+03 2.38264e+04 1.69379e+04 1.95467e+02 2.87144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30869e+04 -1.92520e+03 -1.48942e+05 5.82676e+02 -1.35221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54461e+04 -7.97752e+04 9.02358e+04 3.05257e+02 -2.56055e+02 Constr. rmsd 3.14399e-06 DD step 5374999 vol min/aver 0.374 load imb.: force 5.1% pme mesh/force 1.205 Step Time 5375000 10750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44405e+03 2.40853e+04 1.67334e+04 1.87811e+02 2.80389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32092e+04 -2.23048e+03 -1.48628e+05 5.77156e+02 -1.35236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58592e+04 -7.93770e+04 9.04253e+04 3.07531e+02 -4.21937e+02 Constr. rmsd 3.19591e-06 DD step 5379999 vol min/aver 0.389 load imb.: force 6.7% pme mesh/force 1.168 Step Time 5380000 10760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41159e+03 2.37968e+04 1.68701e+04 1.41171e+02 2.87646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31506e+04 -2.01774e+03 -1.49398e+05 5.78029e+02 -1.35892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48180e+04 -8.10742e+04 9.09659e+04 3.01799e+02 3.67673e+02 Constr. rmsd 3.15411e-06 DD step 5384999 vol min/aver 0.355 load imb.: force 5.1% pme mesh/force 1.164 Step Time 5385000 10770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40980e+03 2.36173e+04 1.70197e+04 1.66969e+02 2.97353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33587e+04 -2.09644e+03 -1.48279e+05 5.71311e+02 -1.34975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48910e+04 -8.00842e+04 9.07493e+04 3.02200e+02 2.07783e+02 Constr. rmsd 3.24768e-06 DD step 5389999 vol min/aver 0.337 load imb.: force 4.7% pme mesh/force 1.242 Step Time 5390000 10780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25626e+03 2.41864e+04 1.68390e+04 1.51298e+02 2.81550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34904e+04 -1.82496e+03 -1.48485e+05 5.63800e+02 -1.34988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53559e+04 -7.96324e+04 9.08591e+04 3.04760e+02 -2.24341e+02 Constr. rmsd 3.13651e-06 DD step 5394999 vol min/aver 0.312 load imb.: force 7.8% pme mesh/force 1.209 Step Time 5395000 10790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44697e+03 2.40652e+04 1.70044e+04 1.47427e+02 2.96973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33235e+04 -2.52866e+03 -1.48319e+05 6.10133e+02 -1.34928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47937e+04 -8.01339e+04 9.13680e+04 3.01665e+02 2.46645e+02 Constr. rmsd 3.17796e-06 DD step 5399999 vol min/aver 0.330 load imb.: force 7.8% pme mesh/force 1.193 Step Time 5400000 10800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44799e+03 2.41512e+04 1.69008e+04 1.70060e+02 2.83436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31873e+04 -2.64339e+03 -1.47855e+05 6.15826e+02 -1.34565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47881e+04 -7.97770e+04 9.12369e+04 3.01634e+02 -4.00965e+02 Constr. rmsd 3.26346e-06 DD step 5404999 vol min/aver 0.338 load imb.: force 3.9% pme mesh/force 1.184 Step Time 5405000 10810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19416e+03 2.37387e+04 1.69954e+04 1.17195e+02 2.82255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32881e+04 -2.48708e+03 -1.48733e+05 5.71914e+02 -1.36068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53247e+04 -8.07435e+04 9.18105e+04 3.04588e+02 3.71475e+02 Constr. rmsd 3.26467e-06 DD step 5409999 vol min/aver 0.346 load imb.: force 7.2% pme mesh/force 1.195 Step Time 5410000 10820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52139e+03 2.40750e+04 1.67723e+04 1.68652e+02 2.89386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32149e+04 -2.49466e+03 -1.47689e+05 5.45662e+02 -1.34422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59518e+04 -7.84700e+04 9.17650e+04 3.08040e+02 2.56327e+02 Constr. rmsd 3.27014e-06 DD step 5414999 vol min/aver 0.353 load imb.: force 5.3% pme mesh/force 1.250 Step Time 5415000 10830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41072e+03 2.42097e+04 1.70982e+04 1.91282e+02 2.75869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39398e+04 -2.66402e+03 -1.46970e+05 5.85776e+02 -1.34320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54232e+04 -7.88963e+04 9.19773e+04 3.05130e+02 -5.39830e+01 Constr. rmsd 3.15847e-06 DD step 5419999 vol min/aver 0.311 load imb.: force 6.8% pme mesh/force 1.176 Step Time 5420000 10840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37239e+03 2.37440e+04 1.69489e+04 1.53461e+02 2.85975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36840e+04 -2.21356e+03 -1.48697e+05 5.58388e+02 -1.35958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56477e+04 -8.03102e+04 9.21254e+04 3.06366e+02 -1.42899e+02 Constr. rmsd 3.32492e-06 DD step 5424999 vol min/aver 0.340 load imb.: force 5.3% pme mesh/force 1.186 Step Time 5425000 10850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30993e+03 2.40600e+04 1.68110e+04 1.33494e+02 2.82881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35153e+04 -1.85448e+03 -1.49349e+05 5.55434e+02 -1.36020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45977e+04 -8.14227e+04 9.24982e+04 3.00585e+02 5.25495e+02 Constr. rmsd 3.10683e-06 DD step 5429999 vol min/aver 0.351 load imb.: force 6.8% pme mesh/force 1.251 Step Time 5430000 10860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39436e+03 2.41511e+04 1.70019e+04 1.67971e+02 2.78659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37901e+04 -2.69018e+03 -1.47368e+05 5.33200e+02 -1.34813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59462e+04 -7.88672e+04 9.24099e+04 3.08010e+02 -4.08735e+02 Constr. rmsd 3.23099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5434999 vol min/aver 0.334! load imb.: force 7.2% pme mesh/force 1.219 Step Time 5435000 10870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24712e+03 2.42874e+04 1.71045e+04 2.12991e+02 2.89377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37858e+04 -2.85890e+03 -1.47482e+05 5.72439e+02 -1.34809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52451e+04 -7.95635e+04 9.24381e+04 3.04150e+02 -3.78085e+01 Constr. rmsd 3.26019e-06 DD step 5439999 vol min/aver 0.347 load imb.: force 7.1% pme mesh/force 1.250 Step Time 5440000 10880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37644e+03 2.37765e+04 1.70626e+04 1.89411e+02 2.94071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39229e+04 -2.46143e+03 -1.47227e+05 5.63615e+02 -1.34702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61230e+04 -7.85787e+04 9.25400e+04 3.08983e+02 1.67610e+02 Constr. rmsd 3.37695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5444999 vol min/aver 0.330! load imb.: force 7.2% pme mesh/force 1.236 Step Time 5445000 10890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52318e+03 2.39499e+04 1.67643e+04 2.00651e+02 2.86514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41018e+04 -2.76819e+03 -1.47514e+05 5.58494e+02 -1.35522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55604e+04 -7.99618e+04 9.27666e+04 3.05886e+02 -2.61863e+01 Constr. rmsd 3.19476e-06 DD step 5449999 vol min/aver 0.336 load imb.: force 6.6% pme mesh/force 1.291 Step Time 5450000 10900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38347e+03 2.38392e+04 1.70419e+04 1.74517e+02 2.78591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40792e+04 -2.41518e+03 -1.48520e+05 5.62103e+02 -1.36228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53615e+04 -8.08661e+04 9.31324e+04 3.04791e+02 3.99554e+02 Constr. rmsd 3.34968e-06 DD step 5454999 vol min/aver 0.328 load imb.: force 8.3% pme mesh/force 1.222 Step Time 5455000 10910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36936e+03 2.37434e+04 1.69599e+04 1.69740e+02 2.81769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37851e+04 -1.87362e+03 -1.48620e+05 5.44093e+02 -1.35675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45599e+04 -8.11149e+04 9.28259e+04 3.00378e+02 -4.15538e+02 Constr. rmsd 3.21096e-06 DD step 5459999 vol min/aver 0.314 load imb.: force 6.1% pme mesh/force 1.316 Step Time 5460000 10920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25881e+03 2.44201e+04 1.68959e+04 1.46195e+02 2.91284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36786e+04 -2.34748e+03 -1.47537e+05 5.28528e+02 -1.34401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47329e+04 -7.96678e+04 9.31942e+04 3.01330e+02 2.71647e+02 Constr. rmsd 3.28713e-06 DD step 5464999 vol min/aver 0.349 load imb.: force 7.8% pme mesh/force 1.295 Step Time 5465000 10930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40604e+03 2.40026e+04 1.68130e+04 1.82498e+02 2.78385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35826e+04 -2.44856e+03 -1.48486e+05 6.22133e+02 -1.35707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52001e+04 -8.05064e+04 9.34485e+04 3.03902e+02 -2.77080e+02 Constr. rmsd 3.25764e-06 DD step 5469999 vol min/aver 0.309 load imb.: force 5.8% pme mesh/force 1.189 Step Time 5470000 10940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30551e+03 2.37592e+04 1.68211e+04 1.56385e+02 2.83111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35650e+04 -2.33441e+03 -1.48516e+05 6.21095e+02 -1.35921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51437e+04 -8.07777e+04 9.34608e+04 3.03592e+02 -2.55946e+01 Constr. rmsd 3.16763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5474999 vol min/aver 0.311! load imb.: force 6.8% pme mesh/force 1.183 Step Time 5475000 10950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55599e+03 2.37035e+04 1.67869e+04 1.81794e+02 2.84144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33721e+04 -2.77538e+03 -1.48360e+05 5.68810e+02 -1.35869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50278e+04 -8.08410e+04 9.37322e+04 3.02953e+02 -8.90989e+01 Constr. rmsd 3.26554e-06 DD step 5479999 vol min/aver 0.318 load imb.: force 6.2% pme mesh/force 1.199 Step Time 5480000 10960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25968e+03 2.42217e+04 1.70717e+04 1.86681e+02 2.84533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36976e+04 -1.63101e+03 -1.49152e+05 5.76017e+02 -1.35320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55367e+04 -7.97830e+04 9.39269e+04 3.05755e+02 3.98021e+02 Constr. rmsd 3.19769e-06 DD step 5484999 vol min/aver 0.344 load imb.: force 4.9% pme mesh/force 1.222 Step Time 5485000 10970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41238e+03 2.45733e+04 1.70859e+04 1.82019e+02 2.72867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38960e+04 -1.98832e+03 -1.48409e+05 5.42962e+02 -1.34768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51790e+04 -7.95895e+04 9.41556e+04 3.03786e+02 -9.18105e+01 Constr. rmsd 3.16490e-06 DD step 5489999 vol min/aver 0.328 load imb.: force 7.6% pme mesh/force 1.178 Step Time 5490000 10980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32166e+03 2.39844e+04 1.70708e+04 1.40121e+02 2.91941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32322e+04 -1.88908e+03 -1.48826e+05 6.05831e+02 -1.34905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56654e+04 -7.92400e+04 9.42220e+04 3.06464e+02 6.39200e+02 Constr. rmsd 3.29818e-06 DD step 5494999 vol min/aver 0.362 load imb.: force 4.7% pme mesh/force 1.223 Step Time 5495000 10990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58412e+03 2.40599e+04 1.69448e+04 1.65613e+02 2.86372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33584e+04 -2.28760e+03 -1.48621e+05 6.14828e+02 -1.35034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51687e+04 -7.98651e+04 9.43574e+04 3.03729e+02 -2.91155e+02 Constr. rmsd 3.15087e-06 DD step 5499999 vol min/aver 0.347 load imb.: force 8.8% pme mesh/force 1.220 Step Time 5500000 11000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59052e+03 2.40300e+04 1.71252e+04 1.65283e+02 2.85464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33798e+04 -2.44567e+03 -1.48378e+05 5.89648e+02 -1.34849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57229e+04 -7.91257e+04 9.45600e+04 3.06781e+02 -8.98194e+01 Constr. rmsd 3.21395e-06 DD step 5504999 vol min/aver 0.340 load imb.: force 5.9% pme mesh/force 1.191 Step Time 5505000 11010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25790e+03 2.39043e+04 1.69422e+04 1.60328e+02 2.86669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33228e+04 -2.31153e+03 -1.49617e+05 5.28944e+02 -1.36591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50412e+04 -8.15502e+04 9.49596e+04 3.03027e+02 1.17499e+02 Constr. rmsd 3.25792e-06 DD step 5509999 vol min/aver 0.327 load imb.: force 6.6% pme mesh/force 1.201 Step Time 5510000 11020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34709e+03 2.34812e+04 1.69253e+04 1.52354e+02 2.79613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36409e+04 -2.93314e+03 -1.48314e+05 5.63995e+02 -1.36622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42165e+04 -8.24053e+04 9.51856e+04 2.98487e+02 -9.65756e+01 Constr. rmsd 3.14431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5514999 vol min/aver 0.291! load imb.: force 10.3% pme mesh/force 1.187 Step Time 5515000 11030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33775e+03 2.40607e+04 1.67439e+04 1.77051e+02 2.79062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35696e+04 -2.47951e+03 -1.48132e+05 6.27377e+02 -1.35444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50502e+04 -8.03934e+04 9.49673e+04 3.03077e+02 -4.09768e+02 Constr. rmsd 3.12838e-06 DD step 5519999 vol min/aver 0.327 load imb.: force 6.1% pme mesh/force 1.182 Step Time 5520000 11040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40947e+03 2.41232e+04 1.68438e+04 1.44326e+02 2.71085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32029e+04 -2.78729e+03 -1.48733e+05 5.76280e+02 -1.35915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45834e+04 -8.13315e+04 9.52220e+04 3.00507e+02 -3.03340e+02 Constr. rmsd 3.13704e-06 DD step 5524999 vol min/aver 0.341 load imb.: force 6.4% pme mesh/force 1.176 Step Time 5525000 11050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44509e+03 2.42323e+04 1.68302e+04 1.72705e+02 2.85467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32523e+04 -3.21775e+03 -1.47537e+05 5.66946e+02 -1.34906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53255e+04 -7.95802e+04 9.52641e+04 3.04593e+02 -1.23607e+02 Constr. rmsd 3.16104e-06 DD step 5529999 vol min/aver 0.338 load imb.: force 7.2% pme mesh/force 1.180 Step Time 5530000 11060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25889e+03 2.40494e+04 1.70063e+04 1.64685e+02 2.86926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33399e+04 -1.43396e+03 -1.49492e+05 5.53753e+02 -1.35364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46175e+04 -8.07462e+04 9.56680e+04 3.00695e+02 -1.58363e+02 Constr. rmsd 3.13181e-06 DD step 5534999 vol min/aver 0.358 load imb.: force 6.7% pme mesh/force 1.208 Step Time 5535000 11070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37242e+03 2.40508e+04 1.68882e+04 1.51404e+02 2.87257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33412e+04 -2.62410e+03 -1.48503e+05 6.07873e+02 -1.35525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52664e+04 -8.02582e+04 9.56798e+04 3.04267e+02 -2.61109e+02 Constr. rmsd 3.21925e-06 DD step 5539999 vol min/aver 0.330 load imb.: force 5.6% pme mesh/force 1.254 Step Time 5540000 11080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41048e+03 2.39845e+04 1.72903e+04 1.82256e+02 2.88455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32348e+04 -2.43921e+03 -1.48722e+05 5.60487e+02 -1.35083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45035e+04 -8.05798e+04 9.58065e+04 3.00067e+02 -3.60769e+02 Constr. rmsd 3.04850e-06 DD step 5544999 vol min/aver 0.312 load imb.: force 6.2% pme mesh/force 1.200 Step Time 5545000 11090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43731e+03 2.38294e+04 1.70443e+04 1.62710e+02 2.79478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34814e+04 -2.17379e+03 -1.48808e+05 5.84720e+02 -1.35609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52017e+04 -8.04077e+04 9.59247e+04 3.03911e+02 -5.45358e+01 Constr. rmsd 3.21837e-06 DD step 5549999 vol min/aver 0.337 load imb.: force 8.2% pme mesh/force 1.181 Step Time 5550000 11100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45768e+03 2.40584e+04 1.69637e+04 1.60231e+02 2.71611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36500e+04 -2.94603e+03 -1.47417e+05 5.77463e+02 -1.35079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46819e+04 -8.03974e+04 9.60250e+04 3.01049e+02 -5.91264e+02 Constr. rmsd 3.27092e-06 DD step 5554999 vol min/aver 0.340 load imb.: force 5.8% pme mesh/force 1.216 Step Time 5555000 11110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56232e+03 2.42001e+04 1.68950e+04 1.81035e+02 2.83711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36094e+04 -2.62149e+03 -1.47317e+05 6.01422e+02 -1.34271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54012e+04 -7.88696e+04 9.62768e+04 3.05009e+02 -4.50470e+02 Constr. rmsd 3.26185e-06 DD step 5559999 vol min/aver 0.320 load imb.: force 6.2% pme mesh/force 1.216 Step Time 5560000 11120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40870e+03 2.39310e+04 1.71040e+04 1.96790e+02 2.83384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38886e+04 -2.70053e+03 -1.48207e+05 6.01271e+02 -1.35721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49682e+04 -8.07525e+04 9.64960e+04 3.02626e+02 -1.93185e+02 Constr. rmsd 3.35812e-06 DD step 5564999 vol min/aver 0.321 load imb.: force 9.1% pme mesh/force 1.175 Step Time 5565000 11130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49497e+03 2.43179e+04 1.70100e+04 1.67435e+02 2.97296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35915e+04 -2.87774e+03 -1.47101e+05 5.46157e+02 -1.34061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52300e+04 -7.88312e+04 9.64618e+04 3.04067e+02 -2.50927e+02 Constr. rmsd 3.24006e-06 DD step 5569999 vol min/aver 0.348 load imb.: force 5.2% pme mesh/force 1.266 Step Time 5570000 11140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41504e+03 2.37801e+04 1.68968e+04 2.09329e+02 2.73497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33383e+04 -2.42518e+03 -1.48557e+05 5.47425e+02 -1.35737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45394e+04 -8.11972e+04 9.67138e+04 3.00265e+02 -7.30879e+02 Constr. rmsd 3.15709e-06 DD step 5574999 vol min/aver 0.330 load imb.: force 6.9% pme mesh/force 1.264 Step Time 5575000 11150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45832e+03 2.33409e+04 1.68032e+04 1.71343e+02 2.82127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28790e+04 -2.03029e+03 -1.49862e+05 5.55635e+02 -1.36620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45920e+04 -8.20284e+04 9.69978e+04 3.00554e+02 7.27565e+01 Constr. rmsd 3.16287e-06 DD step 5579999 vol min/aver 0.350 load imb.: force 6.9% pme mesh/force 1.247 Step Time 5580000 11160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29114e+03 2.42581e+04 1.69175e+04 1.54833e+02 2.80540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34663e+04 -2.22092e+03 -1.48765e+05 5.58117e+02 -1.35467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45636e+04 -8.09034e+04 9.70409e+04 3.00398e+02 2.33892e+02 Constr. rmsd 3.17370e-06 DD step 5584999 vol min/aver 0.339 load imb.: force 6.0% pme mesh/force 1.192 Step Time 5585000 11170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33921e+03 2.38379e+04 1.69526e+04 1.98284e+02 2.77196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30913e+04 -2.44160e+03 -1.48973e+05 5.99707e+02 -1.35806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53574e+04 -8.04486e+04 9.72331e+04 3.04768e+02 -3.44711e+02 Constr. rmsd 3.35801e-06 DD step 5589999 vol min/aver 0.402 load imb.: force 10.2% pme mesh/force 1.199 Step Time 5590000 11180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53099e+03 2.42394e+04 1.70528e+04 1.83576e+02 2.85582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32274e+04 -2.56748e+03 -1.48640e+05 5.72538e+02 -1.35000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51700e+04 -7.98301e+04 9.75753e+04 3.03737e+02 -1.20361e+02 Constr. rmsd 3.24854e-06 DD step 5594999 vol min/aver 0.349 load imb.: force 5.8% pme mesh/force 1.236 Step Time 5595000 11190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41750e+03 2.43648e+04 1.71180e+04 1.82957e+02 2.86347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34858e+04 -2.49421e+03 -1.48547e+05 5.81169e+02 -1.34999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49685e+04 -8.00309e+04 9.77162e+04 3.02627e+02 1.24601e+02 Constr. rmsd 3.21818e-06 DD step 5599999 vol min/aver 0.355 load imb.: force 6.1% pme mesh/force 1.175 Step Time 5600000 11200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33901e+03 2.39252e+04 1.69476e+04 1.32375e+02 2.84441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32848e+04 -2.16447e+03 -1.48535e+05 6.04136e+02 -1.35192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52902e+04 -7.99017e+04 9.78138e+04 3.04398e+02 4.70136e+02 Constr. rmsd 3.22382e-06 DD step 5604999 vol min/aver 0.349 load imb.: force 5.8% pme mesh/force 1.200 Step Time 5605000 11210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37590e+03 2.38877e+04 1.69136e+04 1.58865e+02 2.85543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34361e+04 -2.57750e+03 -1.48276e+05 6.01579e+02 -1.35497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47652e+04 -8.07315e+04 9.80283e+04 3.01508e+02 -2.83743e+02 Constr. rmsd 3.09280e-06 DD step 5609999 vol min/aver 0.323 load imb.: force 6.9% pme mesh/force 1.218 Step Time 5610000 11220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33189e+03 2.38887e+04 1.68971e+04 1.85041e+02 2.82701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32615e+04 -3.20802e+03 -1.47890e+05 6.05984e+02 -1.35624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45594e+04 -8.10643e+04 9.80436e+04 3.00375e+02 -2.86036e+02 Constr. rmsd 3.12851e-06 DD step 5614999 vol min/aver 0.375 load imb.: force 4.8% pme mesh/force 1.244 Step Time 5615000 11230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20260e+03 2.36424e+04 1.67859e+04 1.99405e+02 2.90008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33548e+04 -1.85411e+03 -1.49941e+05 5.75888e+02 -1.36844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49199e+04 -8.19242e+04 9.82136e+04 3.02359e+02 5.52701e+02 Constr. rmsd 3.07827e-06 DD step 5619999 vol min/aver 0.357 load imb.: force 6.9% pme mesh/force 1.222 Step Time 5620000 11240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23803e+03 2.44514e+04 1.68609e+04 1.54593e+02 2.79257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38521e+04 -2.07428e+03 -1.47597e+05 6.25951e+02 -1.34400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52184e+04 -7.91817e+04 9.82474e+04 3.04003e+02 4.26631e+02 Constr. rmsd 3.21920e-06 DD step 5624999 vol min/aver 0.310 load imb.: force 7.6% pme mesh/force 1.127 Step Time 5625000 11250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41797e+03 2.40168e+04 1.67591e+04 1.52226e+02 2.78498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35381e+04 -2.63989e+03 -1.47486e+05 5.84271e+02 -1.34949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63047e+04 -7.86442e+04 9.82381e+04 3.09983e+02 -3.31702e+02 Constr. rmsd 3.33917e-06 DD step 5629999 vol min/aver 0.311 load imb.: force 9.7% pme mesh/force 1.225 Step Time 5630000 11260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38912e+03 2.38831e+04 1.69668e+04 1.65548e+02 2.84643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35958e+04 -2.28530e+03 -1.48110e+05 5.60424e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53376e+04 -7.98425e+04 9.83650e+04 3.04659e+02 1.11449e+01 Constr. rmsd 3.19947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5634999 vol min/aver 0.307! load imb.: force 6.1% pme mesh/force 1.206 Step Time 5635000 11270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32710e+03 2.40268e+04 1.69865e+04 1.79889e+02 2.89058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36400e+04 -1.62514e+03 -1.49309e+05 5.34550e+02 -1.35629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -7.99944e+04 9.88826e+04 3.06293e+02 4.04330e+02 Constr. rmsd 3.19550e-06 DD step 5639999 vol min/aver 0.331 load imb.: force 6.7% pme mesh/force 1.294 Step Time 5640000 11280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34925e+03 2.40855e+04 1.68277e+04 1.46771e+02 2.87587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35516e+04 -1.72788e+03 -1.48844e+05 6.05759e+02 -1.35233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51758e+04 -8.00569e+04 9.89475e+04 3.03768e+02 6.57516e+02 Constr. rmsd 3.09403e-06 DD step 5644999 vol min/aver 0.327 load imb.: force 7.0% pme mesh/force 1.215 Step Time 5645000 11290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49773e+03 2.39120e+04 1.70484e+04 1.86453e+02 2.80373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34258e+04 -2.26323e+03 -1.48472e+05 5.58254e+02 -1.35155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53724e+04 -7.97824e+04 9.91288e+04 3.04851e+02 -4.42022e+02 Constr. rmsd 3.12780e-06 DD step 5649999 vol min/aver 0.323 load imb.: force 4.9% pme mesh/force 1.335 Step Time 5650000 11300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38369e+03 2.39896e+04 1.70579e+04 1.71586e+02 2.80022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33102e+04 -2.91512e+03 -1.48355e+05 5.98948e+02 -1.35578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43601e+04 -8.12180e+04 9.93617e+04 2.99278e+02 -1.37570e+02 Constr. rmsd 3.12408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5654999 vol min/aver 0.295! load imb.: force 11.2% pme mesh/force 1.191 Step Time 5655000 11310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38423e+03 2.40292e+04 1.71370e+04 1.39872e+02 2.72641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36453e+04 -2.64224e+03 -1.48298e+05 5.87263e+02 -1.35581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48416e+04 -8.07395e+04 9.95451e+04 3.01929e+02 -3.33274e+02 Constr. rmsd 3.16787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5659999 vol min/aver 0.294! load imb.: force 6.9% pme mesh/force 1.191 Step Time 5660000 11320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34837e+03 2.44139e+04 1.69550e+04 1.59171e+02 2.85236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34798e+04 -2.75312e+03 -1.47693e+05 5.65789e+02 -1.34632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50360e+04 -7.95957e+04 9.95027e+04 3.02999e+02 -1.09016e+02 Constr. rmsd 3.19623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5664999 vol min/aver 0.311! load imb.: force 6.3% pme mesh/force 1.218 Step Time 5665000 11330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49725e+03 2.38370e+04 1.69546e+04 2.16909e+02 2.71265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37089e+04 -2.40517e+03 -1.48344e+05 5.99907e+02 -1.35639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44466e+04 -8.11929e+04 9.96282e+04 2.99754e+02 -7.98433e+01 Constr. rmsd 3.10755e-06 DD step 5669999 vol min/aver 0.323 load imb.: force 5.8% pme mesh/force 1.230 Step Time 5670000 11340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32402e+03 2.44085e+04 1.67801e+04 1.71082e+02 2.81356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31774e+04 -2.96308e+03 -1.47936e+05 5.77878e+02 -1.35002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57650e+04 -7.92366e+04 9.99104e+04 3.07012e+02 -2.54661e+02 Constr. rmsd 3.28314e-06 DD step 5674999 vol min/aver 0.309 load imb.: force 6.9% pme mesh/force 1.478 Step Time 5675000 11350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38758e+03 2.41604e+04 1.67791e+04 1.97607e+02 2.86100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34909e+04 -2.64632e+03 -1.48427e+05 5.94942e+02 -1.35584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50221e+04 -8.05615e+04 9.99829e+04 3.02922e+02 -3.77763e+02 Constr. rmsd 3.27190e-06 DD step 5679999 vol min/aver 0.312 load imb.: force 5.8% pme mesh/force 1.217 Step Time 5680000 11360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47471e+03 2.44326e+04 1.69193e+04 1.89164e+02 2.84396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34915e+04 -1.77598e+03 -1.49173e+05 5.76681e+02 -1.35004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52961e+04 -7.97076e+04 1.00173e+05 3.04431e+02 -2.37429e+02 Constr. rmsd 3.23992e-06 DD step 5684999 vol min/aver 0.316 load imb.: force 6.1% pme mesh/force 1.266 Step Time 5685000 11370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32775e+03 2.39056e+04 1.69688e+04 2.09696e+02 2.88398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34250e+04 -2.39805e+03 -1.48719e+05 5.74488e+02 -1.35672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44481e+04 -8.12239e+04 1.00546e+05 2.99762e+02 1.16594e+02 Constr. rmsd 3.33202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5689999 vol min/aver 0.350! load imb.: force 8.9% pme mesh/force 1.198 Step Time 5690000 11380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33804e+03 2.37890e+04 1.68040e+04 1.53238e+02 2.85475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34046e+04 -1.98937e+03 -1.48717e+05 6.10375e+02 -1.35562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57809e+04 -7.97808e+04 1.00470e+05 3.07100e+02 2.16519e+02 Constr. rmsd 3.22906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5694999 vol min/aver 0.302! load imb.: force 5.7% pme mesh/force 1.205 Step Time 5695000 11390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38945e+03 2.40507e+04 1.69253e+04 1.49094e+02 2.78174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36308e+04 -2.08544e+03 -1.48498e+05 5.93878e+02 -1.35324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49586e+04 -8.03655e+04 1.00682e+05 3.02572e+02 1.55582e+02 Constr. rmsd 3.16555e-06 DD step 5699999 vol min/aver 0.328 load imb.: force 5.9% pme mesh/force 1.205 Step Time 5700000 11400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50431e+03 2.40206e+04 1.67580e+04 1.81011e+02 2.89690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34426e+04 -2.05047e+03 -1.49002e+05 5.85632e+02 -1.35549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57477e+04 -7.98010e+04 1.01027e+05 3.06917e+02 1.70430e+02 Constr. rmsd 3.15611e-06 DD step 5704999 vol min/aver 0.312 load imb.: force 6.3% pme mesh/force 1.174 Step Time 5705000 11410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25566e+03 2.34296e+04 1.67421e+04 1.69633e+02 2.82109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34375e+04 -1.20467e+03 -1.50688e+05 5.66040e+02 -1.37346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48811e+04 -8.24646e+04 1.01277e+05 3.02146e+02 2.20993e+02 Constr. rmsd 2.99517e-06 DD step 5709999 vol min/aver 0.332 load imb.: force 6.6% pme mesh/force 1.222 Step Time 5710000 11420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44601e+03 2.38909e+04 1.68092e+04 1.49412e+02 2.76421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35453e+04 -2.34950e+03 -1.49035e+05 5.81252e+02 -1.36289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45967e+04 -8.16919e+04 1.01516e+05 3.00580e+02 2.36079e+02 Constr. rmsd 3.01973e-06 DD step 5714999 vol min/aver 0.314 load imb.: force 6.2% pme mesh/force 1.181 Step Time 5715000 11430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25559e+03 2.41385e+04 1.70010e+04 1.83639e+02 2.77109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38398e+04 -1.87389e+03 -1.49004e+05 5.82873e+02 -1.35785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46113e+04 -8.11733e+04 1.01569e+05 3.00660e+02 7.40550e+02 Constr. rmsd 3.04432e-06 DD step 5719999 vol min/aver 0.308 load imb.: force 8.2% pme mesh/force 1.227 Step Time 5720000 11440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31331e+03 2.38848e+04 1.68882e+04 2.11128e+02 2.78343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33959e+04 -2.48082e+03 -1.48391e+05 5.88273e+02 -1.35599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49632e+04 -8.06358e+04 1.01613e+05 3.02598e+02 -2.30214e+02 Constr. rmsd 3.20488e-06 DD step 5724999 vol min/aver 0.297 load imb.: force 6.6% pme mesh/force 1.237 Step Time 5725000 11450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41721e+03 2.37524e+04 1.68695e+04 1.77274e+02 2.93784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34936e+04 -2.16718e+03 -1.48432e+05 6.08154e+02 -1.35330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47374e+04 -8.05928e+04 1.01851e+05 3.01355e+02 4.95725e+02 Constr. rmsd 3.06950e-06 DD step 5729999 vol min/aver 0.311 load imb.: force 11.0% pme mesh/force 1.258 Step Time 5730000 11460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36810e+03 2.36307e+04 1.70762e+04 1.44932e+02 2.86529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36799e+04 -2.74314e+03 -1.48013e+05 6.14800e+02 -1.35736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46366e+04 -8.10995e+04 1.02009e+05 3.00800e+02 -1.17674e+02 Constr. rmsd 3.07881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5734999 vol min/aver 0.317! load imb.: force 8.3% pme mesh/force 1.249 Step Time 5735000 11470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31571e+03 2.41731e+04 1.69028e+04 1.47290e+02 2.85295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36147e+04 -2.56242e+03 -1.48217e+05 5.63528e+02 -1.35439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48578e+04 -8.05808e+04 1.02195e+05 3.02017e+02 -1.61723e+02 Constr. rmsd 3.26164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5739999 vol min/aver 0.308! load imb.: force 6.6% pme mesh/force 1.234 Step Time 5740000 11480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30651e+03 2.40108e+04 1.68234e+04 1.51649e+02 2.94012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32998e+04 -2.02868e+03 -1.48817e+05 5.73035e+02 -1.35340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54217e+04 -7.99182e+04 1.02312e+05 3.05122e+02 4.05351e+02 Constr. rmsd 3.38185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5744999 vol min/aver 0.334! load imb.: force 6.0% pme mesh/force 1.202 Step Time 5745000 11490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36674e+03 2.37061e+04 1.67159e+04 1.46152e+02 2.86197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32383e+04 -2.11577e+03 -1.48811e+05 6.03481e+02 -1.35765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47627e+04 -8.10023e+04 1.02353e+05 3.01494e+02 -2.66680e+02 Constr. rmsd 3.26774e-06 DD step 5749999 vol min/aver 0.361 load imb.: force 8.0% pme mesh/force 1.262 Step Time 5750000 11500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40234e+03 2.39622e+04 1.68755e+04 2.00181e+02 2.84080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33307e+04 -2.47194e+03 -1.47690e+05 5.60942e+02 -1.34651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48629e+04 -7.97881e+04 1.02491e+05 3.02046e+02 -5.81164e+01 Constr. rmsd 3.15113e-06 DD step 5754999 vol min/aver 0.306 load imb.: force 7.9% pme mesh/force 1.254 Step Time 5755000 11510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43566e+03 2.41400e+04 1.68922e+04 1.89615e+02 2.91634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34580e+04 -2.50860e+03 -1.47770e+05 5.60449e+02 -1.34602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50492e+04 -7.95532e+04 1.02743e+05 3.03071e+02 -2.87660e+01 Constr. rmsd 3.27441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5759999 vol min/aver 0.314! load imb.: force 5.4% pme mesh/force 1.243 Step Time 5760000 11520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32343e+03 2.40836e+04 1.68670e+04 1.72856e+02 2.77272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35188e+04 -2.29782e+03 -1.48272e+05 5.91414e+02 -1.35278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46920e+04 -8.05858e+04 1.02915e+05 3.01105e+02 -2.95142e+02 Constr. rmsd 3.15492e-06 DD step 5764999 vol min/aver 0.320 load imb.: force 9.9% pme mesh/force 1.218 Step Time 5765000 11530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34553e+03 2.36874e+04 1.69110e+04 1.61987e+02 2.88821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32899e+04 -2.61069e+03 -1.48261e+05 5.98237e+02 -1.35569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55243e+04 -8.00445e+04 1.02873e+05 3.05687e+02 -6.79102e+00 Constr. rmsd 3.22215e-06 DD step 5769999 vol min/aver 0.329 load imb.: force 7.8% pme mesh/force 1.205 Step Time 5770000 11540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24962e+03 2.37436e+04 1.68874e+04 1.52609e+02 2.99965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30622e+04 -1.97457e+03 -1.49113e+05 6.26622e+02 -1.35491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50656e+04 -8.04249e+04 1.03281e+05 3.03162e+02 6.02322e+02 Constr. rmsd 3.28104e-06 DD step 5774999 vol min/aver 0.322 load imb.: force 8.9% pme mesh/force 1.194 Step Time 5775000 11550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43435e+03 2.38977e+04 1.67868e+04 2.13235e+02 2.84770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33910e+04 -2.70265e+03 -1.47996e+05 5.52080e+02 -1.35358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53530e+04 -8.00049e+04 1.03278e+05 3.04744e+02 -1.88273e+02 Constr. rmsd 3.19709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5779999 vol min/aver 0.336! load imb.: force 4.1% pme mesh/force 1.236 Step Time 5780000 11560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37945e+03 2.43957e+04 1.69949e+04 1.71031e+02 2.89692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31163e+04 -2.27197e+03 -1.48615e+05 5.57572e+02 -1.34608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52080e+04 -7.93996e+04 1.03582e+05 3.03946e+02 -1.02695e+02 Constr. rmsd 3.09111e-06 DD step 5784999 vol min/aver 0.329 load imb.: force 5.6% pme mesh/force 1.253 Step Time 5785000 11570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43884e+03 2.40447e+04 1.67828e+04 1.70502e+02 2.95754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29652e+04 -2.43660e+03 -1.48889e+05 6.01268e+02 -1.35295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54226e+04 -7.98724e+04 1.03512e+05 3.05127e+02 -2.27376e+01 Constr. rmsd 3.20876e-06 DD step 5789999 vol min/aver 0.351 load imb.: force 5.8% pme mesh/force 1.254 Step Time 5790000 11580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42495e+03 2.36256e+04 1.67904e+04 1.85006e+02 2.77901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30735e+04 -2.32094e+03 -1.48750e+05 5.73387e+02 -1.35766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51817e+04 -8.05847e+04 1.03746e+05 3.03801e+02 -2.61627e+02 Constr. rmsd 3.11564e-06 DD step 5794999 vol min/aver 0.367 load imb.: force 10.8% pme mesh/force 1.302 Step Time 5795000 11590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33180e+03 2.38214e+04 1.68478e+04 1.58973e+02 2.85051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34000e+04 -2.53491e+03 -1.48070e+05 5.77500e+02 -1.35417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48932e+04 -8.05242e+04 1.03857e+05 3.02212e+02 -2.90620e+02 Constr. rmsd 3.20033e-06 DD step 5799999 vol min/aver 0.355 load imb.: force 5.6% pme mesh/force 1.190 Step Time 5800000 11600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37754e+03 2.37908e+04 1.68520e+04 2.03492e+02 2.76731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34252e+04 -2.04597e+03 -1.49589e+05 5.57478e+02 -1.36511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44425e+04 -8.20688e+04 1.04106e+05 2.99731e+02 9.93805e+01 Constr. rmsd 3.26344e-06 DD step 5804999 vol min/aver 0.366 load imb.: force 6.8% pme mesh/force 1.233 Step Time 5805000 11610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50392e+03 2.41428e+04 1.69599e+04 1.81022e+02 2.95394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33668e+04 -2.91946e+03 -1.47947e+05 5.91154e+02 -1.34901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57850e+04 -7.91156e+04 1.04259e+05 3.07122e+02 1.55053e+02 Constr. rmsd 3.33908e-06 DD step 5809999 vol min/aver 0.332 load imb.: force 5.8% pme mesh/force 1.196 Step Time 5810000 11620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38295e+03 2.36759e+04 1.70805e+04 1.82459e+02 2.90992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32871e+04 -2.34464e+03 -1.48942e+05 5.62638e+02 -1.35780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52535e+04 -8.05261e+04 1.04425e+05 3.04196e+02 3.49430e+02 Constr. rmsd 3.05138e-06 DD step 5814999 vol min/aver 0.398 load imb.: force 7.1% pme mesh/force 1.224 Step Time 5815000 11630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43476e+03 2.41832e+04 1.68556e+04 1.63756e+02 2.83973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33221e+04 -2.45042e+03 -1.47857e+05 5.88287e+02 -1.34564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54656e+04 -7.90984e+04 1.04579e+05 3.05364e+02 -2.89961e+02 Constr. rmsd 3.33399e-06 DD step 5819999 vol min/aver 0.384 load imb.: force 9.1% pme mesh/force 1.239 Step Time 5820000 11640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18660e+03 2.37173e+04 1.68201e+04 1.68469e+02 2.84894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33265e+04 -2.57196e+03 -1.48629e+05 5.76400e+02 -1.36210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49003e+04 -8.13094e+04 1.04568e+05 3.02251e+02 1.76658e+02 Constr. rmsd 3.17921e-06 DD step 5824999 vol min/aver 0.343 load imb.: force 10.7% pme mesh/force 1.365 Step Time 5825000 11650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42025e+03 2.33509e+04 1.71458e+04 1.81472e+02 2.85823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36681e+04 -2.09731e+03 -1.49232e+05 5.92297e+02 -1.36448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48730e+04 -8.15753e+04 1.04912e+05 3.02102e+02 4.96004e+02 Constr. rmsd 3.36736e-06 DD step 5829999 vol min/aver 0.331 load imb.: force 8.9% pme mesh/force 1.191 Step Time 5830000 11660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34908e+03 2.36662e+04 1.69663e+04 1.69420e+02 2.76072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35312e+04 -1.75342e+03 -1.49208e+05 5.85371e+02 -1.35996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48547e+04 -8.11411e+04 1.05207e+05 3.02000e+02 1.85528e+02 Constr. rmsd 3.14489e-06 DD step 5834999 vol min/aver 0.332 load imb.: force 7.5% pme mesh/force 1.218 Step Time 5835000 11670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22643e+03 2.41505e+04 1.70147e+04 2.16639e+02 2.89192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31726e+04 -1.93947e+03 -1.49288e+05 5.74383e+02 -1.35326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49387e+04 -8.03872e+04 1.05425e+05 3.02463e+02 3.24380e+02 Constr. rmsd 3.24546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5839999 vol min/aver 0.333! load imb.: force 6.5% pme mesh/force 1.221 Step Time 5840000 11680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36107e+03 2.37847e+04 1.70113e+04 1.71501e+02 2.82290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33998e+04 -2.56027e+03 -1.49408e+05 6.16940e+02 -1.36600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53877e+04 -8.12126e+04 1.05343e+05 3.04935e+02 -1.55930e+02 Constr. rmsd 3.19094e-06 DD step 5844999 vol min/aver 0.370 load imb.: force 7.0% pme mesh/force 1.182 Step Time 5845000 11690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38356e+03 2.44988e+04 1.70402e+04 1.66700e+02 2.80157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35044e+04 -2.79686e+03 -1.47848e+05 5.49633e+02 -1.34709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55096e+04 -7.91992e+04 1.05478e+05 3.05606e+02 -4.82490e+01 Constr. rmsd 3.23666e-06 DD step 5849999 vol min/aver 0.355 load imb.: force 5.9% pme mesh/force 1.245 Step Time 5850000 11700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37027e+03 2.34351e+04 1.68603e+04 1.78962e+02 2.81458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35706e+04 -2.23239e+03 -1.49064e+05 6.19359e+02 -1.36588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45512e+04 -8.20368e+04 1.05626e+05 3.00329e+02 6.56385e+01 Constr. rmsd 3.18384e-06 DD step 5854999 vol min/aver 0.392 load imb.: force 7.0% pme mesh/force 1.198 Step Time 5855000 11710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59974e+03 2.39357e+04 1.67720e+04 1.37882e+02 2.81752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34987e+04 -2.17605e+03 -1.49104e+05 5.78970e+02 -1.35937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43758e+04 -8.15608e+04 1.05711e+05 2.99364e+02 -2.83987e+02 Constr. rmsd 3.00012e-06 DD step 5859999 vol min/aver 0.348 load imb.: force 8.4% pme mesh/force 1.276 Step Time 5860000 11720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40715e+03 2.39466e+04 1.69029e+04 1.80713e+02 2.86454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32440e+04 -1.61603e+03 -1.49441e+05 5.90185e+02 -1.35409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50388e+04 -8.03702e+04 1.05788e+05 3.03014e+02 5.08209e+02 Constr. rmsd 3.22374e-06 DD step 5864999 vol min/aver 0.342 load imb.: force 7.1% pme mesh/force 1.197 Step Time 5865000 11730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34711e+03 2.39611e+04 1.68561e+04 1.49675e+02 2.86671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30664e+04 -2.21204e+03 -1.49712e+05 5.56944e+02 -1.36253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49686e+04 -8.12839e+04 1.06161e+05 3.02628e+02 4.83114e+01 Constr. rmsd 3.20033e-06 DD step 5869999 vol min/aver 0.389 load imb.: force 5.5% pme mesh/force 1.226 Step Time 5870000 11740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28122e+03 2.42472e+04 1.69329e+04 1.49491e+02 2.79734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32013e+04 -1.91249e+03 -1.48714e+05 5.89487e+02 -1.34830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53632e+04 -7.94669e+04 1.06202e+05 3.04800e+02 -2.13903e+02 Constr. rmsd 3.22493e-06 DD step 5874999 vol min/aver 0.332 load imb.: force 7.5% pme mesh/force 1.207 Step Time 5875000 11750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27178e+03 2.39403e+04 1.67268e+04 1.90888e+02 2.83237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31063e+04 -2.42697e+03 -1.48913e+05 5.71590e+02 -1.35912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48299e+04 -8.10825e+04 1.06239e+05 3.01864e+02 8.15533e+01 Constr. rmsd 3.18436e-06 DD step 5879999 vol min/aver 0.330 load imb.: force 6.4% pme mesh/force 1.214 Step Time 5880000 11760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51185e+03 2.39371e+04 1.66571e+04 1.87807e+02 2.80777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35287e+04 -2.01573e+03 -1.49224e+05 5.67338e+02 -1.36100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40743e+04 -8.20252e+04 1.06628e+05 2.97704e+02 1.21463e+02 Constr. rmsd 3.13280e-06 DD step 5884999 vol min/aver 0.360 load imb.: force 7.0% pme mesh/force 1.180 Step Time 5885000 11770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50559e+03 2.37940e+04 1.67503e+04 1.73505e+02 2.72609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30845e+04 -2.05223e+03 -1.49354e+05 6.04856e+02 -1.35936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50287e+04 -8.09077e+04 1.06705e+05 3.02958e+02 -7.13423e+02 Constr. rmsd 3.28984e-06 DD step 5889999 vol min/aver 0.346 load imb.: force 7.6% pme mesh/force 1.300 Step Time 5890000 11780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36209e+03 2.38642e+04 1.68283e+04 1.82665e+02 2.78299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32110e+04 -2.23145e+03 -1.49761e+05 5.41185e+02 -1.36642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45444e+04 -8.20980e+04 1.06919e+05 3.00292e+02 -3.60224e+02 Constr. rmsd 2.99470e-06 DD step 5894999 vol min/aver 0.365 load imb.: force 6.6% pme mesh/force 1.239 Step Time 5895000 11790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51700e+03 2.37789e+04 1.67248e+04 1.83038e+02 2.93795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31336e+04 -1.97282e+03 -1.49270e+05 5.77186e+02 -1.35657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51918e+04 -8.04656e+04 1.07200e+05 3.03856e+02 4.29175e+02 Constr. rmsd 3.30347e-06 DD step 5899999 vol min/aver 0.319 load imb.: force 6.7% pme mesh/force 1.216 Step Time 5900000 11800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38710e+03 2.43226e+04 1.68741e+04 1.58127e+02 2.96100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31177e+04 -2.85114e+03 -1.48094e+05 5.75331e+02 -1.34784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53720e+04 -7.94124e+04 1.07299e+05 3.04849e+02 -1.43581e+02 Constr. rmsd 3.17993e-06 DD step 5904999 vol min/aver 0.362 load imb.: force 7.1% pme mesh/force 1.220 Step Time 5905000 11810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19947e+03 2.39148e+04 1.67920e+04 1.78498e+02 2.70852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33402e+04 -2.64725e+03 -1.48617e+05 5.72723e+02 -1.36238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44093e+04 -8.18292e+04 1.07419e+05 2.99549e+02 -3.26218e+02 Constr. rmsd 3.12091e-06 DD step 5909999 vol min/aver 0.354 load imb.: force 5.5% pme mesh/force 1.184 Step Time 5910000 11820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49923e+03 2.38360e+04 1.69712e+04 1.99343e+02 2.92374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34263e+04 -2.71746e+03 -1.48285e+05 6.02614e+02 -1.35396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56702e+04 -7.97263e+04 1.07744e+05 3.06490e+02 2.23390e+02 Constr. rmsd 3.28936e-06 DD step 5914999 vol min/aver 0.360 load imb.: force 10.1% pme mesh/force 1.196 Step Time 5915000 11830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48533e+03 2.37959e+04 1.66455e+04 1.72165e+02 2.77550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33009e+04 -2.06462e+03 -1.49214e+05 6.01997e+02 -1.36103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52671e+04 -8.08356e+04 1.07730e+05 3.04271e+02 2.62852e+02 Constr. rmsd 3.22279e-06 DD step 5919999 vol min/aver 0.338 load imb.: force 4.2% pme mesh/force 1.332 Step Time 5920000 11840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38108e+03 2.40492e+04 1.70778e+04 1.63225e+02 2.87828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34040e+04 -2.00105e+03 -1.48006e+05 6.01956e+02 -1.34260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52403e+04 -7.90198e+04 1.07632e+05 3.04123e+02 1.78895e+02 Constr. rmsd 3.24989e-06 DD step 5924999 vol min/aver 0.346 load imb.: force 11.0% pme mesh/force 1.321 Step Time 5925000 11850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46230e+03 2.39940e+04 1.68626e+04 1.54313e+02 2.90100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33534e+04 -2.43747e+03 -1.48327e+05 6.07785e+02 -1.35135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48156e+04 -8.03199e+04 1.07808e+05 3.01785e+02 1.02886e+02 Constr. rmsd 3.16356e-06 DD step 5929999 vol min/aver 0.394 load imb.: force 7.0% pme mesh/force 1.228 Step Time 5930000 11860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45336e+03 2.39429e+04 1.67197e+04 1.72429e+02 2.72805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33433e+04 -1.62899e+03 -1.49128e+05 5.65941e+02 -1.35518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61030e+04 -7.94145e+04 1.07988e+05 3.08873e+02 -1.14497e+02 Constr. rmsd 3.25849e-06 DD step 5934999 vol min/aver 0.374 load imb.: force 7.0% pme mesh/force 1.247 Step Time 5935000 11870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11593e+03 2.38742e+04 1.68345e+04 1.79047e+02 2.79774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29181e+04 -1.62424e+03 -1.50449e+05 5.91164e+02 -1.36599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47300e+04 -8.18686e+04 1.08319e+05 3.01314e+02 5.71663e+00 Constr. rmsd 3.06261e-06 DD step 5939999 vol min/aver 0.335 load imb.: force 6.4% pme mesh/force 1.211 Step Time 5940000 11880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48559e+03 2.38237e+04 1.68797e+04 1.98748e+02 2.79249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34788e+04 -2.24762e+03 -1.48637e+05 5.34413e+02 -1.35649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54085e+04 -8.02402e+04 1.08464e+05 3.05050e+02 -4.65024e+02 Constr. rmsd 3.35591e-06 DD step 5944999 vol min/aver 0.437 load imb.: force 7.0% pme mesh/force 1.214 Step Time 5945000 11890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36539e+03 2.41030e+04 1.67647e+04 2.17197e+02 2.73044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32037e+04 -1.91965e+03 -1.48995e+05 5.22082e+02 -1.35416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50172e+04 -8.03988e+04 1.08461e+05 3.02895e+02 -2.94798e+02 Constr. rmsd 3.14093e-06 DD step 5949999 vol min/aver 0.442 load imb.: force 6.8% pme mesh/force 1.233 Step Time 5950000 11900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42492e+03 2.40252e+04 1.68184e+04 1.93607e+02 2.81539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29965e+04 -1.56527e+03 -1.49390e+05 5.70421e+02 -1.35104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51290e+04 -7.99749e+04 1.08617e+05 3.03511e+02 4.75826e+02 Constr. rmsd 3.14882e-06 DD step 5954999 vol min/aver 0.330 load imb.: force 5.3% pme mesh/force 1.251 Step Time 5955000 11910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39554e+03 2.41926e+04 1.69267e+04 1.56496e+02 2.71986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35636e+04 -2.14358e+03 -1.48743e+05 5.85266e+02 -1.35474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51066e+04 -8.03676e+04 1.08905e+05 3.03387e+02 -1.37143e+02 Constr. rmsd 3.10806e-06 DD step 5959999 vol min/aver 0.368 load imb.: force 7.3% pme mesh/force 1.221 Step Time 5960000 11920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46106e+03 2.38371e+04 1.68266e+04 1.83489e+02 2.81068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32100e+04 -2.35310e+03 -1.48607e+05 5.84300e+02 -1.35466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51322e+04 -8.03343e+04 1.09043e+05 3.03528e+02 -1.87718e+02 Constr. rmsd 3.24053e-06 DD step 5964999 vol min/aver 0.457 load imb.: force 6.7% pme mesh/force 1.222 Step Time 5965000 11930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38669e+03 2.43469e+04 1.68308e+04 1.81543e+02 2.69889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33255e+04 -1.84183e+03 -1.48881e+05 5.65281e+02 -1.35038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48604e+04 -8.01773e+04 1.09059e+05 3.02032e+02 -3.62862e+02 Constr. rmsd 3.35384e-06 DD step 5969999 vol min/aver 0.411 load imb.: force 6.3% pme mesh/force 1.187 Step Time 5970000 11940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34609e+03 2.39928e+04 1.68467e+04 1.57308e+02 2.89727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30376e+04 -1.75328e+03 -1.49405e+05 5.81485e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51014e+04 -8.02724e+04 1.09561e+05 3.03359e+02 7.88452e+02 Constr. rmsd 3.32365e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5974999 vol min/aver 0.441! load imb.: force 7.4% pme mesh/force 1.233 Step Time 5975000 11950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21849e+03 2.36312e+04 1.70050e+04 1.52879e+02 2.74636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31431e+04 -1.31244e+03 -1.50537e+05 5.78723e+02 -1.36659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46113e+04 -8.20482e+04 1.09379e+05 3.00661e+02 -1.84557e+02 Constr. rmsd 3.15012e-06 DD step 5979999 vol min/aver 0.373 load imb.: force 12.7% pme mesh/force 1.214 Step Time 5980000 11960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50120e+03 2.40667e+04 1.68839e+04 1.66993e+02 2.84745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34700e+04 -2.16258e+03 -1.48574e+05 5.81286e+02 -1.35159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51884e+04 -7.99705e+04 1.09673e+05 3.03837e+02 -7.17294e+01 Constr. rmsd 3.19182e-06 DD step 5984999 vol min/aver 0.352 load imb.: force 6.5% pme mesh/force 1.184 Step Time 5985000 11970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36465e+03 2.37511e+04 1.68703e+04 1.78767e+02 2.79250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34321e+04 -1.87595e+03 -1.49355e+05 5.51720e+02 -1.36154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48758e+04 -8.12787e+04 1.09721e+05 3.02117e+02 -2.17934e+02 Constr. rmsd 3.11497e-06 DD step 5989999 vol min/aver 0.398 load imb.: force 10.5% pme mesh/force 1.194 Step Time 5990000 11980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50053e+03 2.36638e+04 1.66050e+04 1.56507e+02 2.78736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33298e+04 -2.20608e+03 -1.48888e+05 5.74988e+02 -1.36135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43514e+04 -8.17838e+04 1.10030e+05 2.99230e+02 -9.56263e+01 Constr. rmsd 3.08831e-06 DD step 5994999 vol min/aver 0.393 load imb.: force 7.3% pme mesh/force 1.252 Step Time 5995000 11990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29349e+03 2.38380e+04 1.67221e+04 1.75516e+02 2.73794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33297e+04 -1.81804e+03 -1.49501e+05 6.29634e+02 -1.36252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53700e+04 -8.08816e+04 1.10030e+05 3.04838e+02 1.18987e+02 Constr. rmsd 3.40634e-06 DD step 5999999 vol min/aver 0.410 load imb.: force 5.9% pme mesh/force 1.253 Step Time 6000000 12000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35653e+03 2.35189e+04 1.66801e+04 1.84983e+02 2.81166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33353e+04 -2.19059e+03 -1.48500e+05 5.96970e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43943e+04 -8.14821e+04 1.10397e+05 2.99466e+02 7.13520e+01 Constr. rmsd 3.11989e-06 DD step 6004999 vol min/aver 0.378 load imb.: force 5.2% pme mesh/force 1.243 Step Time 6005000 12010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44765e+03 2.42160e+04 1.69896e+04 1.59161e+02 2.76950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33033e+04 -2.35788e+03 -1.48649e+05 5.71321e+02 -1.35157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48634e+04 -8.02940e+04 1.10569e+05 3.02049e+02 -3.47600e+02 Constr. rmsd 3.06273e-06 DD step 6009999 vol min/aver 0.404 load imb.: force 7.2% pme mesh/force 1.217 Step Time 6010000 12020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37971e+03 2.37467e+04 1.69417e+04 1.86343e+02 2.78569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33543e+04 -2.78253e+03 -1.48896e+05 5.49616e+02 -1.36443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51881e+04 -8.12547e+04 1.10769e+05 3.03836e+02 -2.66098e+02 Constr. rmsd 3.19552e-06 DD step 6014999 vol min/aver 0.355 load imb.: force 4.3% pme mesh/force 1.217 Step Time 6015000 12030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18144e+03 2.43312e+04 1.68269e+04 1.39191e+02 2.86118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34999e+04 -2.42242e+03 -1.48104e+05 5.96358e+02 -1.35090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43385e+04 -8.07515e+04 1.10788e+05 2.99159e+02 2.53591e+02 Constr. rmsd 3.25640e-06 DD step 6019999 vol min/aver 0.354 load imb.: force 6.1% pme mesh/force 1.233 Step Time 6020000 12040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38171e+03 2.37692e+04 1.67490e+04 1.77082e+02 2.89538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32096e+04 -3.00582e+03 -1.47858e+05 5.74591e+02 -1.35527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55330e+04 -7.99938e+04 1.10898e+05 3.05735e+02 1.16118e+02 Constr. rmsd 3.17303e-06 DD step 6024999 vol min/aver 0.331 load imb.: force 7.0% pme mesh/force 1.200 Step Time 6025000 12050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29236e+03 2.45759e+04 1.69969e+04 1.41831e+02 2.76696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32227e+04 -2.56589e+03 -1.48295e+05 5.42794e+02 -1.34766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56276e+04 -7.91389e+04 1.11130e+05 3.06255e+02 7.70125e+01 Constr. rmsd 3.24742e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6029999 vol min/aver 0.363! load imb.: force 6.7% pme mesh/force 1.304 Step Time 6030000 12060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24684e+03 2.39132e+04 1.70069e+04 1.77882e+02 2.79574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35647e+04 -1.83184e+03 -1.48785e+05 5.73193e+02 -1.35468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39193e+04 -8.15482e+04 1.11070e+05 2.96851e+02 8.69868e+01 Constr. rmsd 3.10797e-06 DD step 6034999 vol min/aver 0.364 load imb.: force 5.5% pme mesh/force 1.228 Step Time 6035000 12070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36439e+03 2.40225e+04 1.68730e+04 1.72566e+02 2.80132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31001e+04 -2.14571e+03 -1.48723e+05 6.13396e+02 -1.35121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56678e+04 -7.94537e+04 1.11256e+05 3.06477e+02 -4.04822e+02 Constr. rmsd 3.28553e-06 DD step 6039999 vol min/aver 0.345 load imb.: force 5.5% pme mesh/force 1.240 Step Time 6040000 12080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42471e+03 2.42810e+04 1.66765e+04 1.59702e+02 2.74161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33692e+04 -2.92652e+03 -1.48084e+05 6.01264e+02 -1.35495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52572e+04 -8.02377e+04 1.11582e+05 3.04216e+02 -2.28486e+02 Constr. rmsd 3.22749e-06 DD step 6044999 vol min/aver 0.356 load imb.: force 6.5% pme mesh/force 1.234 Step Time 6045000 12090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37285e+03 2.39299e+04 1.68978e+04 1.41171e+02 2.84387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34755e+04 -1.70212e+03 -1.48894e+05 5.53457e+02 -1.35332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48769e+04 -8.04553e+04 1.11669e+05 3.02123e+02 2.07166e+02 Constr. rmsd 3.12144e-06 DD step 6049999 vol min/aver 0.354 load imb.: force 6.5% pme mesh/force 1.225 Step Time 6050000 12100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24613e+03 2.41444e+04 1.68839e+04 1.83818e+02 2.84282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33392e+04 -2.12790e+03 -1.48531e+05 5.60078e+02 -1.35137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59601e+04 -7.91766e+04 1.11837e+05 3.08086e+02 4.22195e+02 Constr. rmsd 3.24926e-06 DD step 6054999 vol min/aver 0.370 load imb.: force 7.3% pme mesh/force 1.254 Step Time 6055000 12110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51095e+03 2.40152e+04 1.68874e+04 1.51389e+02 2.76144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35144e+04 -2.66968e+03 -1.48508e+05 5.37287e+02 -1.35828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44368e+04 -8.13916e+04 1.12056e+05 2.99700e+02 -4.01721e+02 Constr. rmsd 3.04272e-06 DD step 6059999 vol min/aver 0.348 load imb.: force 7.2% pme mesh/force 1.302 Step Time 6060000 12120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33037e+03 2.36642e+04 1.70431e+04 1.81560e+02 2.75262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32903e+04 -1.99949e+03 -1.48947e+05 5.75044e+02 -1.35690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49771e+04 -8.07126e+04 1.11828e+05 3.02674e+02 -1.60766e+02 Constr. rmsd 3.14099e-06 DD step 6064999 vol min/aver 0.348 load imb.: force 8.4% pme mesh/force 1.256 Step Time 6065000 12130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36531e+03 2.37259e+04 1.66762e+04 1.84287e+02 2.76993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29385e+04 -2.49221e+03 -1.49010e+05 5.80131e+02 -1.36139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53039e+04 -8.08348e+04 1.11940e+05 3.04474e+02 -5.50080e+02 Constr. rmsd 3.13234e-06 DD step 6069999 vol min/aver 0.344 load imb.: force 6.4% pme mesh/force 1.218 Step Time 6070000 12140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37071e+03 2.36456e+04 1.68285e+04 1.96622e+02 2.85364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33840e+04 -2.03965e+03 -1.48989e+05 5.46132e+02 -1.35972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50002e+04 -8.09713e+04 1.12246e+05 3.02802e+02 2.39805e+02 Constr. rmsd 3.07513e-06 DD step 6074999 vol min/aver 0.354 load imb.: force 6.1% pme mesh/force 1.200 Step Time 6075000 12150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20457e+03 2.44997e+04 1.69940e+04 1.58598e+02 2.83139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31556e+04 -1.85735e+03 -1.49275e+05 5.79480e+02 -1.35020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46101e+04 -8.04103e+04 1.12519e+05 3.00654e+02 8.33592e+01 Constr. rmsd 3.39776e-06 DD step 6079999 vol min/aver 0.347 load imb.: force 5.1% pme mesh/force 1.184 Step Time 6080000 12160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44376e+03 2.37023e+04 1.68943e+04 1.70558e+02 2.80037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35712e+04 -2.03144e+03 -1.48972e+05 5.85584e+02 -1.35978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51547e+04 -8.08230e+04 1.12653e+05 3.03652e+02 -4.83434e+01 Constr. rmsd 3.10067e-06 DD step 6084999 vol min/aver 0.342 load imb.: force 6.6% pme mesh/force 1.196 Step Time 6085000 12170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32753e+03 2.38686e+04 1.66691e+04 1.69249e+02 2.87517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30480e+04 -1.99727e+03 -1.49466e+05 5.49767e+02 -1.36052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51538e+04 -8.08985e+04 1.12918e+05 3.03647e+02 1.04279e+02 Constr. rmsd 3.16203e-06 DD step 6089999 vol min/aver 0.305 load imb.: force 12.9% pme mesh/force 1.453 Step Time 6090000 12180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30931e+03 2.39382e+04 1.66388e+04 1.52944e+02 2.68617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34095e+04 -2.45829e+03 -1.49032e+05 5.84866e+02 -1.36589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45081e+04 -8.20811e+04 1.12847e+05 3.00092e+02 -4.65748e+02 Constr. rmsd 3.17113e-06 DD step 6094999 vol min/aver 0.372 load imb.: force 4.8% pme mesh/force 1.230 Step Time 6095000 12190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31366e+03 2.41950e+04 1.68955e+04 1.56050e+02 2.76862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33308e+04 -1.81162e+03 -1.49501e+05 5.79249e+02 -1.35735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50256e+04 -8.07094e+04 1.13365e+05 3.02942e+02 2.79483e+02 Constr. rmsd 3.21904e-06 DD step 6099999 vol min/aver 0.381 load imb.: force 8.5% pme mesh/force 1.244 Step Time 6100000 12200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64871e+03 2.43009e+04 1.66607e+04 1.66649e+02 2.72005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32271e+04 -2.62102e+03 -1.47999e+05 6.02293e+02 -1.34747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48098e+04 -7.99375e+04 1.13270e+05 3.01753e+02 -4.79565e+02 Constr. rmsd 3.03372e-06 DD step 6104999 vol min/aver 0.331 load imb.: force 7.0% pme mesh/force 1.184 Step Time 6105000 12210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30373e+03 2.42476e+04 1.67983e+04 1.45031e+02 2.79820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30711e+04 -2.57548e+03 -1.48258e+05 5.70511e+02 -1.35041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54331e+04 -7.96076e+04 1.13569e+05 3.05185e+02 -3.80857e+02 Constr. rmsd 3.27664e-06 DD step 6109999 vol min/aver 0.359 load imb.: force 5.5% pme mesh/force 1.212 Step Time 6110000 12220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34189e+03 2.41459e+04 1.69995e+04 1.79883e+02 2.79294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29488e+04 -2.25343e+03 -1.48203e+05 5.88593e+02 -1.34357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64143e+04 -7.79425e+04 1.13654e+05 3.10587e+02 -1.75082e+02 Constr. rmsd 3.23058e-06 DD step 6114999 vol min/aver 0.358 load imb.: force 6.8% pme mesh/force 1.190 Step Time 6115000 12230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25016e+03 2.37843e+04 1.66664e+04 1.64530e+02 2.93568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26126e+04 -2.84323e+03 -1.48594e+05 5.62164e+02 -1.35686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53543e+04 -8.03321e+04 1.13977e+05 3.04751e+02 1.76034e+02 Constr. rmsd 3.20643e-06 DD step 6119999 vol min/aver 0.331 load imb.: force 10.1% pme mesh/force 1.179 Step Time 6120000 12240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40042e+03 2.38200e+04 1.67273e+04 1.98770e+02 2.81666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26880e+04 -2.22578e+03 -1.49550e+05 5.98617e+02 -1.35903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41879e+04 -8.17146e+04 1.14024e+05 2.98330e+02 -2.20999e+02 Constr. rmsd 3.11185e-06 DD step 6124999 vol min/aver 0.333 load imb.: force 7.5% pme mesh/force 1.194 Step Time 6125000 12250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48306e+03 2.41220e+04 1.69061e+04 2.31393e+02 2.82827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28512e+04 -3.21484e+03 -1.48607e+05 5.73064e+02 -1.35529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47561e+04 -8.07729e+04 1.14339e+05 3.01458e+02 -5.80781e+02 Constr. rmsd 3.18655e-06 DD step 6129999 vol min/aver 0.358 load imb.: force 7.4% pme mesh/force 1.227 Step Time 6130000 12260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23477e+03 2.38714e+04 1.68186e+04 1.45227e+02 2.81123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29874e+04 -1.86473e+03 -1.49917e+05 5.49861e+02 -1.36338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50085e+04 -8.13294e+04 1.14383e+05 3.02847e+02 3.96150e+02 Constr. rmsd 3.18347e-06 DD step 6134999 vol min/aver 0.399 load imb.: force 5.5% pme mesh/force 1.243 Step Time 6135000 12270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31528e+03 2.42234e+04 1.65766e+04 2.17368e+02 2.67309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29987e+04 -2.43036e+03 -1.49701e+05 5.44366e+02 -1.36580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37197e+04 -8.28603e+04 1.14480e+05 2.95752e+02 -5.35334e+02 Constr. rmsd 3.08542e-06 DD step 6139999 vol min/aver 0.349 load imb.: force 7.1% pme mesh/force 1.198 Step Time 6140000 12280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22352e+03 2.40230e+04 1.68286e+04 2.05277e+02 2.92676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29448e+04 -2.06960e+03 -1.49007e+05 5.57388e+02 -1.35257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54643e+04 -7.97925e+04 1.14678e+05 3.05357e+02 1.10254e+02 Constr. rmsd 3.32154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6144999 vol min/aver 0.333! load imb.: force 5.9% pme mesh/force 1.213 Step Time 6145000 12290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24138e+03 2.38349e+04 1.67711e+04 1.54632e+02 2.76995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30361e+04 -1.81113e+03 -1.49526e+05 6.01786e+02 -1.36000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46191e+04 -8.13808e+04 1.14857e+05 3.00703e+02 -2.07197e+01 Constr. rmsd 3.17375e-06 DD step 6149999 vol min/aver 0.332 load imb.: force 9.6% pme mesh/force 1.214 Step Time 6150000 12300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22904e+03 2.38122e+04 1.69884e+04 1.58004e+02 2.79520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33100e+04 -2.14106e+03 -1.48849e+05 5.79766e+02 -1.35738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47719e+04 -8.09656e+04 1.14853e+05 3.01545e+02 4.95615e+01 Constr. rmsd 3.15576e-06 DD step 6154999 vol min/aver 0.370 load imb.: force 8.7% pme mesh/force 1.231 Step Time 6155000 12310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43208e+03 2.37068e+04 1.68747e+04 1.84553e+02 2.88384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34207e+04 -2.93078e+03 -1.47607e+05 5.60304e+02 -1.35316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53358e+04 -7.99799e+04 1.14952e+05 3.04649e+02 -2.39503e+02 Constr. rmsd 3.20008e-06 DD step 6159999 vol min/aver 0.382 load imb.: force 5.1% pme mesh/force 1.225 Step Time 6160000 12320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43324e+03 2.40996e+04 1.67688e+04 1.68307e+02 2.76875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31328e+04 -1.98929e+03 -1.48803e+05 5.51959e+02 -1.35135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54280e+04 -7.97069e+04 1.15319e+05 3.05157e+02 -1.03850e+02 Constr. rmsd 3.23396e-06 DD step 6164999 vol min/aver 0.367 load imb.: force 8.4% pme mesh/force 1.151 Step Time 6165000 12330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38611e+03 2.36244e+04 1.66300e+04 2.00227e+02 2.81675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31393e+04 -1.80959e+03 -1.49555e+05 5.80865e+02 -1.36266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50366e+04 -8.12292e+04 1.15059e+05 3.03002e+02 3.45589e+01 Constr. rmsd 3.31492e-06 DD step 6169999 vol min/aver 0.366 load imb.: force 10.4% pme mesh/force 1.230 Step Time 6170000 12340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32748e+03 2.39191e+04 1.67621e+04 2.09768e+02 2.79682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32671e+04 -1.21541e+03 -1.50205e+05 5.82493e+02 -1.36090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55402e+04 -8.05501e+04 1.15560e+05 3.05774e+02 1.87091e+02 Constr. rmsd 3.29645e-06 DD step 6174999 vol min/aver 0.372 load imb.: force 8.2% pme mesh/force 1.229 Step Time 6175000 12350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33341e+03 2.36820e+04 1.67521e+04 1.60901e+02 2.77125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36509e+04 -1.95098e+03 -1.48788e+05 5.89628e+02 -1.36100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54404e+04 -8.06597e+04 1.15507e+05 3.05225e+02 2.34081e+02 Constr. rmsd 3.17710e-06 DD step 6179999 vol min/aver 0.366 load imb.: force 11.4% pme mesh/force 1.177 Step Time 6180000 12360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47346e+03 2.41276e+04 1.70118e+04 1.55310e+02 2.74667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33642e+04 -2.08347e+03 -1.48260e+05 5.69445e+02 -1.34624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58791e+04 -7.87445e+04 1.15703e+05 3.07640e+02 -1.17279e+02 Constr. rmsd 3.16414e-06 DD step 6184999 vol min/aver 0.341 load imb.: force 7.5% pme mesh/force 1.268 Step Time 6185000 12370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41503e+03 2.42088e+04 1.66381e+04 1.42849e+02 2.64707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34643e+04 -2.31220e+03 -1.48993e+05 5.43964e+02 -1.36174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49153e+04 -8.12589e+04 1.15904e+05 3.02334e+02 -4.48689e+02 Constr. rmsd 3.20810e-06 DD step 6189999 vol min/aver 0.350 load imb.: force 7.6% pme mesh/force 1.403 Step Time 6190000 12380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46328e+03 2.40036e+04 1.69458e+04 1.41866e+02 2.76750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32462e+04 -1.70729e+03 -1.49322e+05 5.60203e+02 -1.35393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45616e+04 -8.08312e+04 1.16174e+05 3.00387e+02 -2.27154e+02 Constr. rmsd 3.19754e-06 DD step 6194999 vol min/aver 0.382 load imb.: force 14.5% pme mesh/force 1.247 Step Time 6195000 12390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38341e+03 2.38695e+04 1.67963e+04 2.16519e+02 2.74671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32880e+04 -2.38134e+03 -1.47977e+05 5.87384e+02 -1.35047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53976e+04 -7.96492e+04 1.16436e+05 3.04989e+02 -6.10896e+01 Constr. rmsd 3.24198e-06 DD step 6199999 vol min/aver 0.334 load imb.: force 5.7% pme mesh/force 1.251 Step Time 6200000 12400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39231e+03 2.38088e+04 1.67954e+04 1.64312e+02 2.81726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33049e+04 -1.91550e+03 -1.49015e+05 5.55692e+02 -1.35701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50344e+04 -8.06668e+04 1.16287e+05 3.02990e+02 2.50216e+02 Constr. rmsd 3.31020e-06 DD step 6204999 vol min/aver 0.356 load imb.: force 6.6% pme mesh/force 1.239 Step Time 6205000 12410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33994e+03 2.41663e+04 1.68270e+04 1.76702e+02 2.80424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33732e+04 -2.14157e+03 -1.48427e+05 5.83930e+02 -1.35044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50797e+04 -7.99641e+04 1.16612e+05 3.03239e+02 2.83591e+01 Constr. rmsd 3.18030e-06 DD step 6209999 vol min/aver 0.350 load imb.: force 7.6% pme mesh/force 1.222 Step Time 6210000 12420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22656e+03 2.39579e+04 1.66895e+04 1.94512e+02 2.82702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32262e+04 -2.37299e+03 -1.49026e+05 6.41932e+02 -1.36088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45858e+04 -8.15022e+04 1.16622e+05 3.00520e+02 -8.83562e+01 Constr. rmsd 3.38923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6214999 vol min/aver 0.319! load imb.: force 7.4% pme mesh/force 1.208 Step Time 6215000 12430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41030e+03 2.36808e+04 1.65706e+04 1.60816e+02 2.81149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31937e+04 -2.32994e+03 -1.48870e+05 5.68373e+02 -1.36191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54241e+04 -8.07668e+04 1.16805e+05 3.05135e+02 -1.30907e+02 Constr. rmsd 3.26764e-06 DD step 6219999 vol min/aver 0.345 load imb.: force 6.3% pme mesh/force 1.209 Step Time 6220000 12440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39398e+03 2.39859e+04 1.68065e+04 1.51628e+02 2.79418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33312e+04 -2.32104e+03 -1.49070e+05 5.71536e+02 -1.36019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45104e+04 -8.15085e+04 1.17110e+05 3.00105e+02 -2.67379e+02 Constr. rmsd 3.08198e-06 DD step 6224999 vol min/aver 0.345 load imb.: force 6.2% pme mesh/force 1.209 Step Time 6225000 12450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45119e+03 2.41805e+04 1.68483e+04 1.57553e+02 2.75833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33642e+04 -2.50683e+03 -1.48774e+05 5.88928e+02 -1.35660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44566e+04 -8.12031e+04 1.17256e+05 2.99809e+02 -4.81749e+02 Constr. rmsd 3.12546e-06 DD step 6229999 vol min/aver 0.329 load imb.: force 7.2% pme mesh/force 1.328 Step Time 6230000 12460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44755e+03 2.42550e+04 1.67022e+04 1.80096e+02 2.86049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31657e+04 -2.98218e+03 -1.48724e+05 5.70490e+02 -1.35856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51047e+04 -8.07518e+04 1.17432e+05 3.03377e+02 -2.30319e+02 Constr. rmsd 3.15559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6234999 vol min/aver 0.296! load imb.: force 6.6% pme mesh/force 1.286 Step Time 6235000 12470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46477e+03 2.36822e+04 1.68311e+04 2.14781e+02 2.88771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34400e+04 -2.16684e+03 -1.48373e+05 5.66098e+02 -1.35334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53131e+04 -8.00204e+04 1.17252e+05 3.04524e+02 -1.97529e+02 Constr. rmsd 3.19486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6239999 vol min/aver 0.294! load imb.: force 7.6% pme mesh/force 1.245 Step Time 6240000 12480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41006e+03 2.36753e+04 1.68497e+04 1.64043e+02 2.77361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32074e+04 -1.48721e+03 -1.49492e+05 6.09078e+02 -1.35704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45429e+04 -8.11615e+04 1.17503e+05 3.00284e+02 1.58805e+02 Constr. rmsd 3.08787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6244999 vol min/aver 0.301! load imb.: force 5.9% pme mesh/force 1.273 Step Time 6245000 12490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57023e+03 2.38763e+04 1.68906e+04 1.63953e+02 2.79954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29904e+04 -1.95604e+03 -1.49787e+05 5.59254e+02 -1.35874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51540e+04 -8.07199e+04 1.18011e+05 3.03649e+02 -1.51635e+02 Constr. rmsd 3.19232e-06 DD step 6249999 vol min/aver 0.328 load imb.: force 7.0% pme mesh/force 1.269 Step Time 6250000 12500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17994e+03 2.39985e+04 1.69972e+04 1.71781e+02 2.75961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32378e+04 -2.52319e+03 -1.48421e+05 5.93511e+02 -1.35481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50605e+04 -8.04205e+04 1.17986e+05 3.03134e+02 4.16074e+02 Constr. rmsd 3.31057e-06 DD step 6254999 vol min/aver 0.299 load imb.: force 7.3% pme mesh/force 1.236 Step Time 6255000 12510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45967e+03 2.40616e+04 1.68028e+04 1.77208e+02 2.81314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34564e+04 -1.89712e+03 -1.49098e+05 5.91611e+02 -1.35546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50461e+04 -8.04998e+04 1.17828e+05 3.03054e+02 -3.78224e+02 Constr. rmsd 3.22876e-06 DD step 6259999 vol min/aver 0.389 load imb.: force 7.9% pme mesh/force 1.212 Step Time 6260000 12520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34392e+03 2.37927e+04 1.67554e+04 1.78654e+02 2.82971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29509e+04 -2.52375e+03 -1.48173e+05 5.67619e+02 -1.35179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61106e+04 -7.90688e+04 1.18122e+05 3.08915e+02 -1.55850e+02 Constr. rmsd 3.45330e-06 DD step 6264999 vol min/aver 0.308 load imb.: force 6.0% pme mesh/force 1.250 Step Time 6265000 12530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49315e+03 2.43497e+04 1.68466e+04 1.44839e+02 2.88647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29922e+04 -2.57991e+03 -1.47392e+05 6.13800e+02 -1.33629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52347e+04 -7.83944e+04 1.18272e+05 3.04092e+02 8.13563e+01 Constr. rmsd 3.21924e-06 DD step 6269999 vol min/aver 0.344 load imb.: force 8.1% pme mesh/force 1.257 Step Time 6270000 12540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38298e+03 2.37587e+04 1.68075e+04 1.71170e+02 2.83092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31134e+04 -1.95981e+03 -1.49522e+05 5.63090e+02 -1.36081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39015e+04 -8.21795e+04 1.18566e+05 2.96753e+02 -4.25610e+01 Constr. rmsd 3.02245e-06 DD step 6274999 vol min/aver 0.328 load imb.: force 9.2% pme mesh/force 1.206 Step Time 6275000 12550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30060e+03 2.37475e+04 1.67393e+04 1.88795e+02 2.81612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28848e+04 -1.91483e+03 -1.48980e+05 5.88958e+02 -1.35399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50556e+04 -8.03431e+04 1.18600e+05 3.03106e+02 -2.93250e+02 Constr. rmsd 3.36053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6279999 vol min/aver 0.311! load imb.: force 6.7% pme mesh/force 1.219 Step Time 6280000 12560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27985e+03 2.41528e+04 1.67827e+04 1.61438e+02 2.85960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31926e+04 -2.15162e+03 -1.49458e+05 5.49908e+02 -1.36016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52951e+04 -8.07210e+04 1.18949e+05 3.04425e+02 5.22466e+01 Constr. rmsd 3.25463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6284999 vol min/aver 0.288! load imb.: force 6.1% pme mesh/force 1.200 Step Time 6285000 12570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39884e+03 2.42649e+04 1.67817e+04 1.59808e+02 2.75677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29888e+04 -2.60334e+03 -1.48619e+05 5.28927e+02 -1.35320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55297e+04 -7.97903e+04 1.19085e+05 3.05717e+02 1.34280e+02 Constr. rmsd 3.19462e-06 DD step 6289999 vol min/aver 0.291 load imb.: force 6.5% pme mesh/force 1.240 Step Time 6290000 12580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28381e+03 2.38137e+04 1.68920e+04 1.73977e+02 2.86479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32442e+04 -2.29405e+03 -1.49158e+05 5.56181e+02 -1.36112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43690e+04 -8.17432e+04 1.19317e+05 2.99326e+02 4.16814e+02 Constr. rmsd 3.07716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6294999 vol min/aver 0.284! load imb.: force 10.1% pme mesh/force 1.274 Step Time 6295000 12590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55617e+03 2.36909e+04 1.67821e+04 1.91291e+02 2.74523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31365e+04 -2.06993e+03 -1.47904e+05 5.69419e+02 -1.34575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49242e+04 -7.96507e+04 1.19197e+05 3.02383e+02 -1.62203e+02 Constr. rmsd 3.20867e-06 DD step 6299999 vol min/aver 0.288 load imb.: force 22.3% pme mesh/force 1.173 Step Time 6300000 12600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23232e+03 2.40562e+04 1.69161e+04 1.66366e+02 2.82812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34802e+04 -2.26903e+03 -1.49190e+05 5.54665e+02 -1.36186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45397e+04 -8.16459e+04 1.19562e+05 3.00266e+02 -2.23545e+02 Constr. rmsd 3.14036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6304999 vol min/aver 0.297! load imb.: force 6.2% pme mesh/force 1.211 Step Time 6305000 12610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39803e+03 2.39027e+04 1.67641e+04 1.83771e+02 2.89649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33602e+04 -1.81187e+03 -1.49651e+05 5.35835e+02 -1.36142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53801e+04 -8.07619e+04 1.19788e+05 3.04893e+02 1.90925e+02 Constr. rmsd 3.21105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6309999 vol min/aver 0.284! load imb.: force 8.9% pme mesh/force 1.200 Step Time 6310000 12620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37220e+03 2.39329e+04 1.67133e+04 1.60180e+02 2.82358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33258e+04 -2.00092e+03 -1.49447e+05 5.42030e+02 -1.36230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48156e+04 -8.14143e+04 1.20051e+05 3.01785e+02 2.15008e+02 Constr. rmsd 3.12404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6314999 vol min/aver 0.295! load imb.: force 8.1% pme mesh/force 1.216 Step Time 6315000 12630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41486e+03 2.36242e+04 1.68539e+04 1.63465e+02 2.90090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32983e+04 -2.45648e+03 -1.49347e+05 5.99868e+02 -1.36545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44251e+04 -8.21199e+04 1.20162e+05 2.99635e+02 5.05353e+01 Constr. rmsd 3.16507e-06 DD step 6319999 vol min/aver 0.289 load imb.: force 6.9% pme mesh/force 1.482 Step Time 6320000 12640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14562e+03 2.37636e+04 1.69330e+04 1.64850e+02 2.80185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33382e+04 -1.98404e+03 -1.49254e+05 5.74110e+02 -1.36193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44530e+04 -8.17398e+04 1.20205e+05 2.99789e+02 1.85935e+02 Constr. rmsd 3.21327e-06 DD step 6324999 vol min/aver 0.345 load imb.: force 12.6% pme mesh/force 1.226 Step Time 6325000 12650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40328e+03 2.36230e+04 1.67085e+04 1.50999e+02 2.92618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31536e+04 -2.32789e+03 -1.48905e+05 5.72058e+02 -1.36002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55911e+04 -8.04112e+04 1.20129e+05 3.06055e+02 -1.88904e+02 Constr. rmsd 3.31800e-06 DD step 6329999 vol min/aver 0.300 load imb.: force 6.8% pme mesh/force 1.241 Step Time 6330000 12660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30178e+03 2.37734e+04 1.67785e+04 1.78891e+02 2.85048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32503e+04 -2.39499e+03 -1.48579e+05 5.72441e+02 -1.35769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46084e+04 -8.11602e+04 1.20381e+05 3.00645e+02 1.08307e+02 Constr. rmsd 3.14098e-06 DD step 6334999 vol min/aver 0.322 load imb.: force 6.3% pme mesh/force 1.236 Step Time 6335000 12670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38641e+03 2.39343e+04 1.69768e+04 1.92338e+02 2.89789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34047e+04 -1.71764e+03 -1.49551e+05 5.92802e+02 -1.35693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48706e+04 -8.08220e+04 1.20673e+05 3.02088e+02 3.30618e+02 Constr. rmsd 3.38573e-06 DD step 6339999 vol min/aver 0.313 load imb.: force 5.8% pme mesh/force 1.267 Step Time 6340000 12680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54650e+03 2.37356e+04 1.67181e+04 1.74170e+02 2.85003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33109e+04 -2.47112e+03 -1.49053e+05 5.82383e+02 -1.36228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56196e+04 -8.06081e+04 1.21032e+05 3.06212e+02 2.57601e+02 Constr. rmsd 3.24452e-06 DD step 6344999 vol min/aver 0.317 load imb.: force 6.8% pme mesh/force 1.269 Step Time 6345000 12690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37345e+03 2.41400e+04 1.67337e+04 1.73969e+02 2.80049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33816e+04 -1.74034e+03 -1.49454e+05 5.65080e+02 -1.35790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44631e+04 -8.13265e+04 1.20978e+05 2.99844e+02 1.15221e+02 Constr. rmsd 3.16724e-06 DD step 6349999 vol min/aver 0.320 load imb.: force 5.4% pme mesh/force 1.242 Step Time 6350000 12700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48299e+03 2.40462e+04 1.66165e+04 1.73623e+02 2.85566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32780e+04 -2.04747e+03 -1.49042e+05 5.82599e+02 -1.35610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48507e+04 -8.07595e+04 1.21240e+05 3.01978e+02 3.30696e+02 Constr. rmsd 3.21323e-06 DD step 6354999 vol min/aver 0.360 load imb.: force 7.4% pme mesh/force 1.315 Step Time 6355000 12710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40786e+03 2.39082e+04 1.67643e+04 1.45125e+02 2.73001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35630e+04 -2.03577e+03 -1.48601e+05 6.07745e+02 -1.35636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48315e+04 -8.08049e+04 1.21284e+05 3.01873e+02 -1.55833e+02 Constr. rmsd 3.07584e-06 DD step 6359999 vol min/aver 0.353 load imb.: force 5.5% pme mesh/force 1.246 Step Time 6360000 12720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42543e+03 2.39537e+04 1.69102e+04 1.79230e+02 2.82172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37488e+04 -2.34088e+03 -1.48688e+05 5.85965e+02 -1.35901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55075e+04 -8.03938e+04 1.21544e+05 3.05594e+02 3.60501e+02 Constr. rmsd 3.13579e-06 DD step 6364999 vol min/aver 0.391 load imb.: force 8.1% pme mesh/force 1.305 Step Time 6365000 12730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39678e+03 2.36557e+04 1.69008e+04 1.63579e+02 2.75149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34512e+04 -1.68846e+03 -1.49543e+05 5.82762e+02 -1.36231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53483e+04 -8.08831e+04 1.21520e+05 3.04718e+02 -1.09789e+01 Constr. rmsd 3.26552e-06 Writing checkpoint, step 6369700 at Tue Mar 7 21:42:19 2023 DD step 6369999 vol min/aver 0.317 load imb.: force 7.3% pme mesh/force 1.249 Step Time 6370000 12740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21519e+03 2.39821e+04 1.68502e+04 1.68681e+02 2.88216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32541e+04 -1.93331e+03 -1.49287e+05 5.98665e+02 -1.35778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54004e+04 -8.03775e+04 1.21730e+05 3.05005e+02 3.67947e+02 Constr. rmsd 3.24813e-06 DD step 6374999 vol min/aver 0.416 load imb.: force 5.6% pme mesh/force 1.201 Step Time 6375000 12750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42554e+03 2.37936e+04 1.68325e+04 1.46783e+02 2.78585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34761e+04 -2.41566e+03 -1.48470e+05 5.73869e+02 -1.35803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53625e+04 -8.04409e+04 1.22041e+05 3.04796e+02 3.59386e+02 Constr. rmsd 3.17560e-06 DD step 6379999 vol min/aver 0.337 load imb.: force 6.8% pme mesh/force 1.221 Step Time 6380000 12760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42313e+03 2.40508e+04 1.68476e+04 2.03740e+02 2.83269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33731e+04 -2.36774e+03 -1.49301e+05 5.56062e+02 -1.36128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44740e+04 -8.16536e+04 1.22316e+05 2.99904e+02 1.52114e+02 Constr. rmsd 3.23277e-06 DD step 6384999 vol min/aver 0.339 load imb.: force 5.8% pme mesh/force 1.187 Step Time 6385000 12770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42871e+03 2.38800e+04 1.67540e+04 1.51415e+02 2.68389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37417e+04 -2.74954e+03 -1.48311e+05 5.62188e+02 -1.36342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50422e+04 -8.13000e+04 1.22364e+05 3.03033e+02 -4.92210e+02 Constr. rmsd 3.20308e-06 DD step 6389999 vol min/aver 0.421 load imb.: force 5.6% pme mesh/force 1.225 Step Time 6390000 12780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33943e+03 2.43311e+04 1.66467e+04 1.89470e+02 2.87169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32588e+04 -3.08531e+03 -1.48400e+05 5.88447e+02 -1.35777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41535e+04 -8.16239e+04 1.22652e+05 2.98140e+02 -3.03489e+02 Constr. rmsd 3.07660e-06 DD step 6394999 vol min/aver 0.414 load imb.: force 5.6% pme mesh/force 1.241 Step Time 6395000 12790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44715e+03 2.38332e+04 1.68646e+04 1.61967e+02 2.81492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36457e+04 -2.41487e+03 -1.48400e+05 5.76785e+02 -1.35762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56302e+04 -8.01322e+04 1.22848e+05 3.06270e+02 5.85695e+02 Constr. rmsd 3.26625e-06 DD step 6399999 vol min/aver 0.398 load imb.: force 7.0% pme mesh/force 1.209 Step Time 6400000 12800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46513e+03 2.42418e+04 1.69596e+04 1.40564e+02 2.70690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34942e+04 -2.38232e+03 -1.48770e+05 5.74828e+02 -1.35557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48049e+04 -8.07525e+04 1.22747e+05 3.01727e+02 -3.74148e+02 Constr. rmsd 3.26090e-06 DD step 6404999 vol min/aver 0.373 load imb.: force 6.2% pme mesh/force 1.162 Step Time 6405000 12810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27252e+03 2.37335e+04 1.70079e+04 1.30921e+02 2.84505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37035e+04 -2.01739e+03 -1.48143e+05 5.75408e+02 -1.35299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51972e+04 -8.01017e+04 1.22647e+05 3.03886e+02 -8.68167e+01 Constr. rmsd 3.19857e-06 DD step 6409999 vol min/aver 0.376 load imb.: force 8.2% pme mesh/force 1.197 Step Time 6410000 12820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48984e+03 2.39036e+04 1.67339e+04 1.59631e+02 2.74543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35605e+04 -1.54861e+03 -1.49320e+05 5.70580e+02 -1.35826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41620e+04 -8.16638e+04 1.22977e+05 2.98187e+02 5.03016e+01 Constr. rmsd 3.12715e-06 DD step 6414999 vol min/aver 0.368 load imb.: force 8.2% pme mesh/force 1.211 Step Time 6415000 12830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46933e+03 2.38891e+04 1.69383e+04 1.51021e+02 2.90786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34229e+04 -1.75388e+03 -1.49260e+05 5.94992e+02 -1.35486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49134e+04 -8.05728e+04 1.22906e+05 3.02324e+02 1.67264e+02 Constr. rmsd 3.12648e-06 DD step 6419999 vol min/aver 0.378 load imb.: force 9.5% pme mesh/force 1.208 Step Time 6420000 12840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37629e+03 2.36724e+04 1.69536e+04 1.70055e+02 2.77558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33890e+04 -2.55758e+03 -1.48289e+05 5.80991e+02 -1.35707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50188e+04 -8.06878e+04 1.23333e+05 3.02904e+02 -2.09834e+02 Constr. rmsd 3.23292e-06 DD step 6424999 vol min/aver 0.354 load imb.: force 6.2% pme mesh/force 1.312 Step Time 6425000 12850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40324e+03 2.41690e+04 1.68868e+04 1.87244e+02 2.73972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31799e+04 -2.09455e+03 -1.49513e+05 5.45669e+02 -1.35855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55310e+04 -8.03243e+04 1.23675e+05 3.05724e+02 -2.40250e+02 Constr. rmsd 3.11214e-06 DD step 6429999 vol min/aver 0.342 load imb.: force 8.0% pme mesh/force 1.179 Step Time 6430000 12860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33388e+03 2.36898e+04 1.68709e+04 1.62289e+02 2.83929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35244e+04 -2.23563e+03 -1.49043e+05 5.53606e+02 -1.36353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42191e+04 -8.21342e+04 1.23693e+05 2.98501e+02 2.33197e+02 Constr. rmsd 3.13738e-06 DD step 6434999 vol min/aver 0.314 load imb.: force 7.6% pme mesh/force 1.217 Step Time 6435000 12870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27790e+03 2.41471e+04 1.67978e+04 1.92190e+02 2.80176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35195e+04 -2.52237e+03 -1.48414e+05 5.55367e+02 -1.35683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50638e+04 -8.06195e+04 1.23968e+05 3.03152e+02 6.75539e+01 Constr. rmsd 3.29152e-06 DD step 6439999 vol min/aver 0.407 load imb.: force 5.7% pme mesh/force 1.217 Step Time 6440000 12880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29285e+03 2.42849e+04 1.68562e+04 2.04509e+02 2.84127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34647e+04 -2.40808e+03 -1.48236e+05 6.07828e+02 -1.35021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48161e+04 -8.02053e+04 1.24194e+05 3.01788e+02 2.09010e+02 Constr. rmsd 3.17086e-06 DD step 6444999 vol min/aver 0.401 load imb.: force 6.6% pme mesh/force 1.436 Step Time 6445000 12890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13794e+03 2.35166e+04 1.67991e+04 2.13605e+02 2.77037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32261e+04 -1.70861e+03 -1.49148e+05 5.30509e+02 -1.36115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52106e+04 -8.09041e+04 1.24101e+05 3.03960e+02 2.43876e+02 Constr. rmsd 3.27290e-06 DD step 6449999 vol min/aver 0.365 load imb.: force 7.1% pme mesh/force 1.202 Step Time 6450000 12900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21769e+03 2.39903e+04 1.69731e+04 1.75440e+02 2.79096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33770e+04 -1.93130e+03 -1.48842e+05 5.55600e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53065e+04 -8.01409e+04 1.24149e+05 3.04488e+02 -1.61594e+02 Constr. rmsd 3.12284e-06 DD step 6454999 vol min/aver 0.393 load imb.: force 5.8% pme mesh/force 1.223 Step Time 6455000 12910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53032e+03 2.41534e+04 1.66621e+04 1.55634e+02 2.69184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34728e+04 -2.24213e+03 -1.48632e+05 5.70952e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55910e+04 -7.99916e+04 1.24358e+05 3.06054e+02 3.69993e+01 Constr. rmsd 3.21550e-06 DD step 6459999 vol min/aver 0.361 load imb.: force 7.8% pme mesh/force 1.262 Step Time 6460000 12920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33963e+03 2.38351e+04 1.69414e+04 1.85977e+02 2.88829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33616e+04 -2.81304e+03 -1.48162e+05 5.92451e+02 -1.35554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49968e+04 -8.05572e+04 1.24552e+05 3.02783e+02 -1.73393e+02 Constr. rmsd 3.15749e-06 DD step 6464999 vol min/aver 0.341 load imb.: force 4.9% pme mesh/force 1.209 Step Time 6465000 12930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33216e+03 2.36486e+04 1.68721e+04 1.45367e+02 2.79029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33744e+04 -9.65769e+02 -1.50049e+05 5.93089e+02 -1.36008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45231e+04 -8.14849e+04 1.24686e+05 3.00175e+02 2.90272e+02 Constr. rmsd 3.13907e-06 DD step 6469999 vol min/aver 0.438 load imb.: force 6.5% pme mesh/force 1.220 Step Time 6470000 12940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36122e+03 2.40100e+04 1.69569e+04 1.87656e+02 2.87893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34754e+04 -1.91051e+03 -1.48910e+05 5.77867e+02 -1.35324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43986e+04 -8.09250e+04 1.24788e+05 2.99490e+02 6.04682e+02 Constr. rmsd 3.05651e-06 DD step 6474999 vol min/aver 0.333 load imb.: force 6.5% pme mesh/force 1.516 Step Time 6475000 12950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33031e+03 2.43053e+04 1.69828e+04 1.55208e+02 2.80843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35994e+04 -1.10752e+03 -1.49436e+05 5.78204e+02 -1.34983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47792e+04 -8.02036e+04 1.24945e+05 3.01585e+02 2.30875e+02 Constr. rmsd 3.03096e-06 DD step 6479999 vol min/aver 0.328 load imb.: force 8.6% pme mesh/force 1.205 Step Time 6480000 12960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40450e+03 2.38845e+04 1.69992e+04 1.37597e+02 2.77529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37858e+04 -1.96772e+03 -1.48516e+05 5.66137e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47943e+04 -8.07078e+04 1.25100e+05 3.01668e+02 -2.63100e+02 Constr. rmsd 3.27776e-06 DD step 6484999 vol min/aver 0.341 load imb.: force 7.4% pme mesh/force 1.267 Step Time 6485000 12970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39359e+03 2.40289e+04 1.67547e+04 1.91173e+02 2.72866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35198e+04 -2.75636e+03 -1.47551e+05 5.81102e+02 -1.35149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45397e+04 -8.06093e+04 1.25313e+05 3.00266e+02 -3.34833e+02 Constr. rmsd 3.12506e-06 DD step 6489999 vol min/aver 0.345 load imb.: force 7.4% pme mesh/force 1.156 Step Time 6490000 12980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36298e+03 2.43858e+04 1.67827e+04 1.76129e+02 2.78975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39531e+04 -2.20802e+03 -1.48125e+05 6.00012e+02 -1.35189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53698e+04 -7.98187e+04 1.25559e+05 3.04837e+02 1.33341e+02 Constr. rmsd 3.19319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6494999 vol min/aver 0.302! load imb.: force 6.6% pme mesh/force 1.191 Step Time 6495000 12990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26962e+03 2.40824e+04 1.69233e+04 1.80083e+02 2.90031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38219e+04 -2.20078e+03 -1.48719e+05 5.73120e+02 -1.35813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54486e+04 -8.03646e+04 1.25745e+05 3.05270e+02 1.24841e+02 Constr. rmsd 3.27440e-06 DD step 6499999 vol min/aver 0.348 load imb.: force 6.9% pme mesh/force 1.233 Step Time 6500000 13000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38654e+03 2.38654e+04 1.70110e+04 1.81003e+02 2.81775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37722e+04 -2.47503e+03 -1.48659e+05 5.50233e+02 -1.36095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51301e+04 -8.09646e+04 1.25799e+05 3.03517e+02 -2.84487e+02 Constr. rmsd 3.22003e-06 DD step 6504999 vol min/aver 0.351 load imb.: force 8.0% pme mesh/force 1.330 Step Time 6505000 13010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32357e+03 2.42657e+04 1.68358e+04 1.85871e+02 2.81514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39065e+04 -2.34172e+03 -1.48660e+05 5.56130e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44764e+04 -8.14498e+04 1.26035e+05 2.99918e+02 4.61900e+02 Constr. rmsd 3.13925e-06 DD step 6509999 vol min/aver 0.361 load imb.: force 6.1% pme mesh/force 1.207 Step Time 6510000 13020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35997e+03 2.40013e+04 1.69588e+04 1.69542e+02 2.88527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37331e+04 -2.70260e+03 -1.48007e+05 5.40952e+02 -1.35527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51130e+04 -8.04137e+04 1.26303e+05 3.03423e+02 2.56622e+02 Constr. rmsd 3.14370e-06 DD step 6514999 vol min/aver 0.360 load imb.: force 5.8% pme mesh/force 1.275 Step Time 6515000 13030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32956e+03 2.36123e+04 1.69259e+04 1.77383e+02 2.77869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35934e+04 -1.41925e+03 -1.49954e+05 5.67121e+02 -1.36575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56899e+04 -8.08854e+04 1.26161e+05 3.06599e+02 -2.30520e+02 Constr. rmsd 3.26033e-06 DD step 6519999 vol min/aver 0.416 load imb.: force 4.5% pme mesh/force 1.215 Step Time 6520000 13040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34369e+03 2.41736e+04 1.69907e+04 1.94268e+02 2.78933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38328e+04 -1.67397e+03 -1.48885e+05 5.54159e+02 -1.35346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54194e+04 -7.99265e+04 1.26251e+05 3.05109e+02 2.62629e+02 Constr. rmsd 3.16084e-06 DD step 6524999 vol min/aver 0.409 load imb.: force 7.1% pme mesh/force 1.202 Step Time 6525000 13050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34651e+03 2.41382e+04 1.71900e+04 1.41973e+02 2.75867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41291e+04 -2.42244e+03 -1.48054e+05 5.78868e+02 -1.35452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53626e+04 -8.00892e+04 1.26544e+05 3.04797e+02 3.34123e+01 Constr. rmsd 3.12518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6529999 vol min/aver 0.350! load imb.: force 5.3% pme mesh/force 1.221 Step Time 6530000 13060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39319e+03 2.42496e+04 1.69758e+04 1.68072e+02 2.72899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37442e+04 -2.23801e+03 -1.48989e+05 5.75578e+02 -1.35880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55058e+04 -8.03740e+04 1.27061e+05 3.05585e+02 5.37039e+01 Constr. rmsd 3.30285e-06 DD step 6534999 vol min/aver 0.385 load imb.: force 6.2% pme mesh/force 1.272 Step Time 6535000 13070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28834e+03 2.40404e+04 1.72159e+04 1.93347e+02 2.89123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33986e+04 -2.50462e+03 -1.48342e+05 5.90944e+02 -1.35025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48639e+04 -8.01613e+04 1.27036e+05 3.02051e+02 2.51427e+02 Constr. rmsd 3.14487e-06 DD step 6539999 vol min/aver 0.329 load imb.: force 8.9% pme mesh/force 1.161 Step Time 6540000 13080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39053e+03 2.37507e+04 1.71021e+04 1.84285e+02 2.87966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38522e+04 -2.74535e+03 -1.47247e+05 6.00860e+02 -1.34937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42751e+04 -8.06614e+04 1.27103e+05 2.98809e+02 1.83443e+02 Constr. rmsd 3.08897e-06 DD step 6544999 vol min/aver 0.316 load imb.: force 7.6% pme mesh/force 1.236 Step Time 6545000 13090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33078e+03 2.40967e+04 1.69788e+04 1.79496e+02 2.79159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34195e+04 -2.46288e+03 -1.47780e+05 5.61555e+02 -1.34724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54690e+04 -7.92545e+04 1.27291e+05 3.05383e+02 -7.44540e+02 Constr. rmsd 3.27102e-06 DD step 6549999 vol min/aver 0.363 load imb.: force 6.4% pme mesh/force 1.217 Step Time 6550000 13100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35566e+03 2.41668e+04 1.70040e+04 1.71441e+02 2.89199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37911e+04 -1.41774e+03 -1.48510e+05 5.57424e+02 -1.34571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53378e+04 -7.92335e+04 1.27083e+05 3.04660e+02 4.24149e+02 Constr. rmsd 3.19162e-06 DD step 6554999 vol min/aver 0.335 load imb.: force 8.0% pme mesh/force 1.243 Step Time 6555000 13110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38686e+03 2.41566e+04 1.70148e+04 1.73491e+02 2.88199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32744e+04 -1.91317e+03 -1.48627e+05 5.69558e+02 -1.34631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56136e+04 -7.90178e+04 1.27222e+05 3.06178e+02 1.95840e+02 Constr. rmsd 3.25211e-06 DD step 6559999 vol min/aver 0.341 load imb.: force 6.1% pme mesh/force 1.195 Step Time 6560000 13120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22884e+03 2.38253e+04 1.69513e+04 2.12254e+02 2.80396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38142e+04 -2.32999e+03 -1.48090e+05 5.56339e+02 -1.35656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52304e+04 -8.04256e+04 1.27712e+05 3.04069e+02 3.79185e+02 Constr. rmsd 3.24219e-06 DD step 6564999 vol min/aver 0.319 load imb.: force 7.5% pme mesh/force 1.236 Step Time 6565000 13130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42228e+03 2.38898e+04 1.70035e+04 2.03258e+02 2.87810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39353e+04 -1.68499e+03 -1.48284e+05 5.67722e+02 -1.34940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52910e+04 -7.96488e+04 1.27779e+05 3.04403e+02 4.63503e+02 Constr. rmsd 3.22501e-06 DD step 6569999 vol min/aver 0.344 load imb.: force 5.6% pme mesh/force 1.261 Step Time 6570000 13140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34428e+03 2.36414e+04 1.70679e+04 1.77196e+02 2.81938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37851e+04 -2.34158e+03 -1.48212e+05 6.01754e+02 -1.35687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50440e+04 -8.06427e+04 1.27991e+05 3.03043e+02 -1.25010e+02 Constr. rmsd 3.23336e-06 DD step 6574999 vol min/aver 0.347 load imb.: force 6.3% pme mesh/force 1.229 Step Time 6575000 13150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29925e+03 2.35793e+04 1.69240e+04 1.94950e+02 2.92998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37760e+04 -2.54487e+03 -1.48202e+05 5.98705e+02 -1.35997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56072e+04 -8.03896e+04 1.28364e+05 3.06144e+02 1.74603e+02 Constr. rmsd 3.20173e-06 DD step 6579999 vol min/aver 0.332 load imb.: force 7.5% pme mesh/force 1.236 Step Time 6580000 13160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43163e+03 2.37858e+04 1.70322e+04 1.60558e+02 2.86591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37152e+04 -2.34688e+03 -1.48594e+05 6.11933e+02 -1.35768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40073e+04 -8.17608e+04 1.28358e+05 2.97335e+02 -8.55867e+01 Constr. rmsd 3.14590e-06 DD step 6584999 vol min/aver 0.327 load imb.: force 4.9% pme mesh/force 1.262 Step Time 6585000 13170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49249e+03 2.39299e+04 1.70874e+04 2.14672e+02 2.79136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39102e+04 -2.24613e+03 -1.48241e+05 6.02462e+02 -1.35279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47516e+04 -8.05276e+04 1.28351e+05 3.01433e+02 -1.36696e+02 Constr. rmsd 3.10615e-06 DD step 6589999 vol min/aver 0.344 load imb.: force 7.9% pme mesh/force 1.222 Step Time 6590000 13180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27820e+03 2.40814e+04 1.70551e+04 1.96748e+02 2.88682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38138e+04 -1.25417e+03 -1.50131e+05 6.06233e+02 -1.36094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46075e+04 -8.14869e+04 1.28785e+05 3.00640e+02 2.29497e+02 Constr. rmsd 3.07953e-06 DD step 6594999 vol min/aver 0.323 load imb.: force 4.8% pme mesh/force 1.239 Step Time 6595000 13190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49642e+03 2.37430e+04 1.70903e+04 1.67920e+02 2.83713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38278e+04 -2.27697e+03 -1.49074e+05 5.40530e+02 -1.36304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43617e+04 -8.19420e+04 1.28867e+05 2.99286e+02 -9.84115e+01 Constr. rmsd 3.21911e-06 DD step 6599999 vol min/aver 0.379 load imb.: force 8.5% pme mesh/force 1.230 Step Time 6600000 13200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34917e+03 2.37495e+04 1.68954e+04 1.75135e+02 2.68879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37058e+04 -1.56524e+03 -1.49279e+05 5.84253e+02 -1.36108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48598e+04 -8.12483e+04 1.28924e+05 3.02028e+02 -7.47053e+02 Constr. rmsd 3.08678e-06 DD step 6604999 vol min/aver 0.350 load imb.: force 5.7% pme mesh/force 1.260 Step Time 6605000 13210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53024e+03 2.37997e+04 1.70441e+04 1.90857e+02 2.82959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37578e+04 -2.42998e+03 -1.48431e+05 5.38627e+02 -1.35685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45885e+04 -8.10969e+04 1.28962e+05 3.00535e+02 -4.85894e+02 Constr. rmsd 3.30393e-06 DD step 6609999 vol min/aver 0.369 load imb.: force 5.5% pme mesh/force 1.263 Step Time 6610000 13220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36313e+03 2.36565e+04 1.69303e+04 1.54111e+02 2.85878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35962e+04 -2.18214e+03 -1.48334e+05 6.16757e+02 -1.35533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50934e+04 -8.04392e+04 1.29043e+05 3.03315e+02 -4.86903e+01 Constr. rmsd 3.12724e-06 DD step 6614999 vol min/aver 0.416 load imb.: force 5.0% pme mesh/force 1.218 Step Time 6615000 13230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27509e+03 2.35481e+04 1.69493e+04 1.60028e+02 2.83737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39807e+04 -2.15256e+03 -1.47349e+05 6.13264e+02 -1.35100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45121e+04 -8.05874e+04 1.29022e+05 3.00114e+02 2.26882e+02 Constr. rmsd 3.13426e-06 DD step 6619999 vol min/aver 0.376 load imb.: force 7.0% pme mesh/force 1.198 Step Time 6620000 13240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41352e+03 2.41226e+04 1.68095e+04 1.73982e+02 2.76073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36063e+04 -2.17642e+03 -1.48356e+05 5.46276e+02 -1.35312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50398e+04 -8.02721e+04 1.29379e+05 3.03019e+02 -3.11539e+01 Constr. rmsd 3.03629e-06 DD step 6624999 vol min/aver 0.341 load imb.: force 5.3% pme mesh/force 1.172 Step Time 6625000 13250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28601e+03 2.40350e+04 1.69803e+04 1.57804e+02 2.82447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36038e+04 -1.69972e+03 -1.49552e+05 5.64696e+02 -1.36007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47199e+04 -8.12875e+04 1.29921e+05 3.01259e+02 -1.23152e+01 Constr. rmsd 3.08372e-06 DD step 6629999 vol min/aver 0.314 load imb.: force 6.3% pme mesh/force 1.215 Step Time 6630000 13260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48279e+03 2.41099e+04 1.68934e+04 1.71208e+02 2.81296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35530e+04 -3.01276e+03 -1.47805e+05 5.64228e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53444e+04 -7.99924e+04 1.29824e+05 3.04696e+02 -5.52065e+02 Constr. rmsd 3.25514e-06 DD step 6634999 vol min/aver 0.349 load imb.: force 7.2% pme mesh/force 1.362 Step Time 6635000 13270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17338e+03 2.42085e+04 1.71438e+04 1.68712e+02 2.84532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39139e+04 -1.94614e+03 -1.48489e+05 5.71947e+02 -1.35238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49738e+04 -8.02640e+04 1.30113e+05 3.02656e+02 4.15886e+02 Constr. rmsd 3.08879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6639999 vol min/aver 0.306! load imb.: force 4.8% pme mesh/force 1.232 Step Time 6640000 13280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55371e+03 2.42437e+04 1.69251e+04 1.70827e+02 2.79190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36894e+04 -2.60230e+03 -1.48222e+05 5.87155e+02 -1.35241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45819e+04 -8.06588e+04 1.30277e+05 3.00499e+02 -1.11230e+02 Constr. rmsd 3.09817e-06 DD step 6644999 vol min/aver 0.377 load imb.: force 27.5% pme mesh/force 1.069 Step Time 6645000 13290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41402e+03 2.39046e+04 1.69880e+04 1.84876e+02 2.78143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39484e+04 -2.05338e+03 -1.48112e+05 6.11395e+02 -1.35229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60763e+04 -7.91531e+04 1.30383e+05 3.08726e+02 -2.77733e+02 Constr. rmsd 3.23825e-06 DD step 6649999 vol min/aver 0.318 load imb.: force 6.6% pme mesh/force 1.236 Step Time 6650000 13300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46779e+03 2.41559e+04 1.68011e+04 1.92789e+02 2.81240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37235e+04 -1.81527e+03 -1.48851e+05 6.07780e+02 -1.35352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52006e+04 -8.01518e+04 1.30786e+05 3.03905e+02 7.57453e+02 Constr. rmsd 3.16659e-06 DD step 6654999 vol min/aver 0.344 load imb.: force 10.5% pme mesh/force 1.186 Step Time 6655000 13310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29501e+03 2.42690e+04 1.69478e+04 1.72133e+02 2.81370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35751e+04 -2.42117e+03 -1.48135e+05 5.60112e+02 -1.35073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54543e+04 -7.96188e+04 1.30710e+05 3.05302e+02 -3.45248e+02 Constr. rmsd 3.42199e-06 DD step 6659999 vol min/aver 0.377 load imb.: force 6.0% pme mesh/force 1.273 Step Time 6660000 13320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33302e+03 2.39991e+04 1.68530e+04 2.05031e+02 2.80087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39016e+04 -1.85641e+03 -1.48281e+05 5.96532e+02 -1.35251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49834e+04 -8.02680e+04 1.30924e+05 3.02709e+02 2.79648e+02 Constr. rmsd 3.14532e-06 DD step 6664999 vol min/aver 0.403 load imb.: force 10.8% pme mesh/force 1.120 Step Time 6665000 13330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40583e+03 2.44153e+04 1.70097e+04 1.97413e+02 2.82314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36172e+04 -3.01181e+03 -1.47777e+05 6.23297e+02 -1.34931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45870e+04 -8.03445e+04 1.31012e+05 3.00527e+02 -1.11416e+02 Constr. rmsd 3.13436e-06 DD step 6669999 vol min/aver 0.401 load imb.: force 30.3% pme mesh/force 1.019 Step Time 6670000 13340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30118e+03 2.35179e+04 1.67193e+04 2.39167e+02 2.78504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34763e+04 -2.39770e+03 -1.48660e+05 5.58591e+02 -1.36413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56602e+04 -8.07525e+04 1.31152e+05 3.06435e+02 3.98947e+01 Constr. rmsd 3.19836e-06 DD step 6674999 vol min/aver 0.332 load imb.: force 31.7% pme mesh/force 1.023 Step Time 6675000 13350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52030e+03 2.44762e+04 1.68814e+04 1.81436e+02 2.82644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32081e+04 -2.49238e+03 -1.47877e+05 5.81094e+02 -1.34110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54823e+04 -7.86280e+04 1.31386e+05 3.05456e+02 -9.95937e+01 Constr. rmsd 3.24171e-06 DD step 6679999 vol min/aver 0.402 load imb.: force 24.7% pme mesh/force 1.197 Step Time 6680000 13360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45339e+03 2.44664e+04 1.69536e+04 1.49838e+02 2.86160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34918e+04 -2.70536e+03 -1.47890e+05 5.67751e+02 -1.34635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63124e+04 -7.83228e+04 1.31618e+05 3.10026e+02 -1.18877e+02 Constr. rmsd 3.57044e-06 DD step 6684999 vol min/aver 0.357 load imb.: force 6.7% pme mesh/force 1.261 Step Time 6685000 13370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41649e+03 2.36832e+04 1.68118e+04 1.81477e+02 2.81597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33499e+04 -1.93099e+03 -1.49716e+05 5.84280e+02 -1.36504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40511e+04 -8.24525e+04 1.31736e+05 2.97576e+02 -3.22223e+02 Constr. rmsd 3.03122e-06 DD step 6689999 vol min/aver 0.343 load imb.: force 7.0% pme mesh/force 1.227 Step Time 6690000 13380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23462e+03 2.35647e+04 1.69169e+04 1.92028e+02 2.92954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33373e+04 -2.64535e+03 -1.48320e+05 5.82116e+02 -1.35883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43958e+04 -8.14868e+04 1.31947e+05 2.99474e+02 5.54588e+02 Constr. rmsd 3.11085e-06 DD step 6694999 vol min/aver 0.347 load imb.: force 5.8% pme mesh/force 1.210 Step Time 6695000 13390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17373e+03 2.39649e+04 1.69078e+04 1.66366e+02 2.72352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40650e+04 -2.46050e+03 -1.48212e+05 5.29013e+02 -1.36273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48243e+04 -8.14483e+04 1.31929e+05 3.01833e+02 5.44857e+01 Constr. rmsd 3.35699e-06 DD step 6699999 vol min/aver 0.335 load imb.: force 6.6% pme mesh/force 1.189 Step Time 6700000 13400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38709e+03 2.39483e+04 1.69920e+04 2.08742e+02 2.83695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33909e+04 -2.01480e+03 -1.48176e+05 5.74266e+02 -1.34634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57774e+04 -7.88570e+04 1.32020e+05 3.07081e+02 1.36105e+02 Constr. rmsd 3.25256e-06 DD step 6704999 vol min/aver 0.359 load imb.: force 6.1% pme mesh/force 1.173 Step Time 6705000 13410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25709e+03 2.37462e+04 1.69123e+04 1.87774e+02 2.77370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36132e+04 -2.31377e+03 -1.48004e+05 5.76837e+02 -1.35477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45296e+04 -8.09470e+04 1.32411e+05 3.00210e+02 2.56845e+02 Constr. rmsd 3.23110e-06 DD step 6709999 vol min/aver 0.336 load imb.: force 5.2% pme mesh/force 1.221 Step Time 6710000 13420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37871e+03 2.35906e+04 1.69627e+04 1.43030e+02 2.85763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35687e+04 -2.33297e+03 -1.48948e+05 5.52041e+02 -1.36365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45591e+04 -8.18058e+04 1.32559e+05 3.00373e+02 -3.48585e+01 Constr. rmsd 3.09983e-06 DD step 6714999 vol min/aver 0.322 load imb.: force 11.2% pme mesh/force 1.255 Step Time 6715000 13430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37974e+03 2.36887e+04 1.70284e+04 1.59782e+02 2.85198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37713e+04 -2.05165e+03 -1.48626e+05 5.90238e+02 -1.35750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44237e+04 -8.13261e+04 1.32538e+05 2.99628e+02 7.70074e+01 Constr. rmsd 3.18167e-06 DD step 6719999 vol min/aver 0.326 load imb.: force 12.1% pme mesh/force 1.137 Step Time 6720000 13440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32751e+03 2.37028e+04 1.69841e+04 1.35849e+02 2.88093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37835e+04 -2.60889e+03 -1.48077e+05 5.65124e+02 -1.35873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52031e+04 -8.06697e+04 1.32892e+05 3.03918e+02 4.18580e+01 Constr. rmsd 3.29245e-06 DD step 6724999 vol min/aver 0.285 load imb.: force 5.2% pme mesh/force 1.244 Step Time 6725000 13450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39995e+03 2.42953e+04 1.70012e+04 1.61616e+02 2.83787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33469e+04 -2.41815e+03 -1.48951e+05 5.72507e+02 -1.35448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53779e+04 -8.00697e+04 1.33036e+05 3.04881e+02 -4.75904e+01 Constr. rmsd 3.30480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6729999 vol min/aver 0.348! load imb.: force 10.9% pme mesh/force 1.139 Step Time 6730000 13460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27564e+03 2.43498e+04 1.69435e+04 2.30194e+02 2.83011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34896e+04 -2.38075e+03 -1.48438e+05 5.46075e+02 -1.35133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46874e+04 -8.04460e+04 1.32955e+05 3.01080e+02 3.35250e+02 Constr. rmsd 3.15670e-06 DD step 6734999 vol min/aver 0.332 load imb.: force 8.8% pme mesh/force 1.506 Step Time 6735000 13470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55623e+03 2.40387e+04 1.69170e+04 1.95794e+02 2.73064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34341e+04 -2.59403e+03 -1.48505e+05 5.89315e+02 -1.35505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52240e+04 -8.02814e+04 1.33354e+05 3.04034e+02 -1.75109e+02 Constr. rmsd 3.16604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6739999 vol min/aver 0.315! load imb.: force 11.7% pme mesh/force 1.222 Step Time 6740000 13480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37619e+03 2.37705e+04 1.70481e+04 1.76386e+02 2.86751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37327e+04 -2.42505e+03 -1.48014e+05 5.64595e+02 -1.35368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55139e+04 -7.98545e+04 1.33479e+05 3.05630e+02 -1.18312e+02 Constr. rmsd 3.29625e-06 DD step 6744999 vol min/aver 0.354 load imb.: force 6.6% pme mesh/force 1.269 Step Time 6745000 13490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58614e+03 2.37286e+04 1.70551e+04 1.63367e+02 2.92001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38100e+04 -2.09110e+03 -1.48767e+05 6.12114e+02 -1.35603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52471e+04 -8.03555e+04 1.33748e+05 3.04161e+02 5.22878e+02 Constr. rmsd 3.30166e-06 DD step 6749999 vol min/aver 0.351 load imb.: force 13.2% pme mesh/force 1.153 Step Time 6750000 13500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31574e+03 2.42672e+04 1.70821e+04 1.78434e+02 2.75972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37253e+04 -2.52921e+03 -1.47683e+05 6.11714e+02 -1.34722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54650e+04 -7.92574e+04 1.33886e+05 3.05361e+02 1.61749e+02 Constr. rmsd 3.22938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6754999 vol min/aver 0.327! load imb.: force 13.3% pme mesh/force 1.198 Step Time 6755000 13510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26639e+03 2.38849e+04 1.69852e+04 1.53621e+02 2.88213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37796e+04 -2.32602e+03 -1.47932e+05 5.79406e+02 -1.35286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50176e+04 -8.02687e+04 1.33860e+05 3.02897e+02 2.36991e+02 Constr. rmsd 3.15353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6759999 vol min/aver 0.311! load imb.: force 10.1% pme mesh/force 1.238 Step Time 6760000 13520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32517e+03 2.40526e+04 1.70919e+04 2.03316e+02 2.87992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38967e+04 -2.18915e+03 -1.48108e+05 6.00593e+02 -1.35040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57604e+04 -7.92796e+04 1.34064e+05 3.06987e+02 1.57191e+02 Constr. rmsd 3.16615e-06 DD step 6764999 vol min/aver 0.305 load imb.: force 6.3% pme mesh/force 1.346 Step Time 6765000 13530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30333e+03 2.39101e+04 1.70271e+04 1.89723e+02 2.84112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34809e+04 -1.84197e+03 -1.48908e+05 5.78423e+02 -1.35381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51970e+04 -8.01844e+04 1.34087e+05 3.03885e+02 3.22942e+02 Constr. rmsd 3.23522e-06 DD step 6769999 vol min/aver 0.325 load imb.: force 29.8% pme mesh/force 1.030 Step Time 6770000 13540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46016e+03 2.38510e+04 1.70530e+04 1.52484e+02 2.68660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37452e+04 -2.49723e+03 -1.47712e+05 5.83569e+02 -1.35168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49528e+04 -8.02148e+04 1.34096e+05 3.02541e+02 -8.45734e+02 Constr. rmsd 3.34245e-06 DD step 6774999 vol min/aver 0.336 load imb.: force 5.9% pme mesh/force 1.232 Step Time 6775000 13550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20162e+03 2.39353e+04 1.69683e+04 1.62869e+02 2.93450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31805e+04 -2.49878e+03 -1.48855e+05 5.83322e+02 -1.35749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48761e+04 -8.08727e+04 1.34317e+05 3.02118e+02 -3.29960e+02 Constr. rmsd 3.11890e-06 DD step 6779999 vol min/aver 0.309 load imb.: force 9.6% pme mesh/force 1.192 Step Time 6780000 13560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45662e+03 2.43415e+04 1.69684e+04 1.70473e+02 2.78474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34066e+04 -2.45866e+03 -1.48799e+05 5.50944e+02 -1.35391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48464e+04 -8.05447e+04 1.34802e+05 3.01955e+02 -2.08663e+01 Constr. rmsd 3.13811e-06 DD step 6784999 vol min/aver 0.343 load imb.: force 5.2% pme mesh/force 1.219 Step Time 6785000 13570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46904e+03 2.41641e+04 1.69265e+04 1.60124e+02 2.72500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33122e+04 -2.76844e+03 -1.48865e+05 5.62781e+02 -1.35938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51796e+04 -8.07580e+04 1.34966e+05 3.03789e+02 -5.52312e+02 Constr. rmsd 3.35654e-06 DD step 6789999 vol min/aver 0.342 load imb.: force 10.8% pme mesh/force 1.192 Step Time 6790000 13580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46585e+03 2.44815e+04 1.68052e+04 1.46631e+02 3.00164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31706e+04 -2.74964e+03 -1.47666e+05 5.34143e+02 -1.34151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56107e+04 -7.85405e+04 1.34837e+05 3.06162e+02 -1.29679e+01 Constr. rmsd 3.26745e-06 DD step 6794999 vol min/aver 0.314 load imb.: force 5.4% pme mesh/force 1.294 Step Time 6795000 13590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49253e+03 2.38775e+04 1.67116e+04 1.61078e+02 2.86811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36963e+04 -1.88176e+03 -1.48565e+05 6.09148e+02 -1.35423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50315e+04 -8.03919e+04 1.35225e+05 3.02974e+02 5.44370e+02 Constr. rmsd 3.19223e-06 DD step 6799999 vol min/aver 0.371 load imb.: force 4.9% pme mesh/force 1.192 Step Time 6800000 13600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28695e+03 2.37853e+04 1.67143e+04 1.68752e+02 2.86452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35452e+04 -1.44583e+03 -1.50018e+05 5.33555e+02 -1.36656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48759e+04 -8.17799e+04 1.35500e+05 3.02117e+02 3.01597e+02 Constr. rmsd 3.27737e-06 DD step 6804999 vol min/aver 0.328 load imb.: force 10.3% pme mesh/force 1.216 Step Time 6805000 13610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37930e+03 2.39605e+04 1.69564e+04 1.80573e+02 2.90868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35449e+04 -1.67441e+03 -1.49019e+05 6.31822e+02 -1.35221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47324e+04 -8.04890e+04 1.35449e+05 3.01327e+02 4.81366e+02 Constr. rmsd 3.27976e-06 DD step 6809999 vol min/aver 0.332 load imb.: force 10.1% pme mesh/force 1.191 Step Time 6810000 13620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53060e+03 2.41375e+04 1.69782e+04 1.53228e+02 2.80152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35438e+04 -2.00756e+03 -1.48368e+05 5.48704e+02 -1.34770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55382e+04 -7.92318e+04 1.35399e+05 3.05763e+02 1.22019e+02 Constr. rmsd 3.10143e-06 DD step 6814999 vol min/aver 0.416 load imb.: force 5.9% pme mesh/force 1.191 Step Time 6815000 13630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28682e+03 2.38854e+04 1.66625e+04 1.80433e+02 2.84079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31500e+04 -2.38543e+03 -1.48048e+05 6.06028e+02 -1.35121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53816e+04 -7.97398e+04 1.35792e+05 3.04902e+02 1.63272e+02 Constr. rmsd 3.32240e-06 DD step 6819999 vol min/aver 0.361 load imb.: force 9.7% pme mesh/force 1.199 Step Time 6820000 13640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50537e+03 2.41035e+04 1.66957e+04 1.60662e+02 2.79282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33716e+04 -2.42554e+03 -1.48198e+05 5.76453e+02 -1.35161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54626e+04 -7.96985e+04 1.35733e+05 3.05347e+02 -2.19515e+02 Constr. rmsd 3.22573e-06 DD step 6824999 vol min/aver 0.334 load imb.: force 6.1% pme mesh/force 1.222 Step Time 6825000 13650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24013e+03 2.38564e+04 1.69915e+04 1.80729e+02 2.81123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33815e+04 -2.81089e+03 -1.46804e+05 6.21048e+02 -1.34296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54947e+04 -7.88010e+04 1.35839e+05 3.05524e+02 -1.82350e+02 Constr. rmsd 3.24705e-06 DD step 6829999 vol min/aver 0.347 load imb.: force 5.3% pme mesh/force 1.316 Step Time 6830000 13660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18879e+03 2.37849e+04 1.67176e+04 1.86648e+02 2.87549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36062e+04 -2.33837e+03 -1.47979e+05 6.09072e+02 -1.35561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45081e+04 -8.10526e+04 1.35846e+05 3.00092e+02 2.40546e+01 Constr. rmsd 3.26139e-06 DD step 6834999 vol min/aver 0.379 load imb.: force 10.3% pme mesh/force 1.273 Step Time 6835000 13670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57953e+03 2.40823e+04 1.68818e+04 1.39816e+02 2.80279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37678e+04 -2.47409e+03 -1.47793e+05 5.59405e+02 -1.34989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55078e+04 -7.94812e+04 1.36158e+05 3.05596e+02 -3.32865e+02 Constr. rmsd 3.17469e-06 DD step 6839999 vol min/aver 0.321 load imb.: force 8.0% pme mesh/force 1.230 Step Time 6840000 13680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38657e+03 2.37290e+04 1.70325e+04 2.12763e+02 2.84068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36855e+04 -2.63642e+03 -1.48286e+05 5.47243e+02 -1.35859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52635e+04 -8.05958e+04 1.36368e+05 3.04251e+02 -4.22838e+02 Constr. rmsd 3.28698e-06 DD step 6844999 vol min/aver 0.310 load imb.: force 10.7% pme mesh/force 1.116 Step Time 6845000 13690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39712e+03 2.39637e+04 1.68590e+04 1.73769e+02 2.82111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41517e+04 -2.16846e+03 -1.47968e+05 5.77414e+02 -1.35496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57242e+04 -7.97721e+04 1.36831e+05 3.06788e+02 -1.16316e+02 Constr. rmsd 3.22654e-06 DD step 6849999 vol min/aver 0.322 load imb.: force 5.7% pme mesh/force 1.237 Step Time 6850000 13700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51383e+03 2.41617e+04 1.69423e+04 2.03757e+02 2.84701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37915e+04 -2.16852e+03 -1.48771e+05 5.61452e+02 -1.35501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46472e+04 -8.08537e+04 1.36852e+05 3.00858e+02 -4.83083e+01 Constr. rmsd 3.13853e-06 DD step 6854999 vol min/aver 0.359 load imb.: force 7.5% pme mesh/force 1.175 Step Time 6855000 13710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31065e+03 2.39756e+04 1.68840e+04 1.59950e+02 2.79570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34494e+04 -3.05100e+03 -1.48056e+05 5.62929e+02 -1.35867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54012e+04 -8.04659e+04 1.36937e+05 3.05009e+02 -2.23039e+02 Constr. rmsd 3.13570e-06 DD step 6859999 vol min/aver 0.369 load imb.: force 7.3% pme mesh/force 1.201 Step Time 6860000 13720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35059e+03 2.38562e+04 1.68751e+04 1.71343e+02 2.80175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34400e+04 -2.49459e+03 -1.47878e+05 5.51640e+02 -1.35206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51481e+04 -8.00575e+04 1.37034e+05 3.03616e+02 -2.68256e+02 Constr. rmsd 3.32357e-06 DD step 6864999 vol min/aver 0.350 load imb.: force 8.0% pme mesh/force 1.200 Step Time 6865000 13730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20023e+03 2.40732e+04 1.68196e+04 1.68260e+02 2.81156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31183e+04 -1.81272e+03 -1.48772e+05 5.45218e+02 -1.35085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53642e+04 -7.97210e+04 1.37197e+05 3.04805e+02 7.53472e+02 Constr. rmsd 3.26869e-06 DD step 6869999 vol min/aver 0.338 load imb.: force 5.0% pme mesh/force 1.265 Step Time 6870000 13740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32163e+03 2.41769e+04 1.67656e+04 1.59012e+02 2.83618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36525e+04 -2.74409e+03 -1.47221e+05 5.80464e+02 -1.34778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55202e+04 -7.92574e+04 1.37083e+05 3.05664e+02 2.47001e+02 Constr. rmsd 3.16336e-06 DD step 6874999 vol min/aver 0.339 load imb.: force 16.6% pme mesh/force 1.085 Step Time 6875000 13750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42230e+03 2.37602e+04 1.70223e+04 2.09644e+02 2.81232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37386e+04 -2.59515e+03 -1.47173e+05 5.79738e+02 -1.34700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49700e+04 -7.97303e+04 1.37232e+05 3.02635e+02 -3.91611e+02 Constr. rmsd 3.16129e-06 DD step 6879999 vol min/aver 0.341 load imb.: force 6.3% pme mesh/force 1.225 Step Time 6880000 13760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59671e+03 2.38359e+04 1.68428e+04 1.83746e+02 2.84436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34864e+04 -2.65308e+03 -1.48110e+05 6.06260e+02 -1.35340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41512e+04 -8.11885e+04 1.37597e+05 2.98128e+02 -2.48566e+02 Constr. rmsd 3.12588e-06 DD step 6884999 vol min/aver 0.313 load imb.: force 5.2% pme mesh/force 1.423 Step Time 6885000 13770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45603e+03 2.42885e+04 1.67873e+04 1.65255e+02 2.83854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32165e+04 -2.88091e+03 -1.47503e+05 5.97140e+02 -1.34468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54030e+04 -7.90645e+04 1.37841e+05 3.05019e+02 -4.78079e+01 Constr. rmsd 3.23788e-06 DD step 6889999 vol min/aver 0.343 load imb.: force 6.0% pme mesh/force 1.232 Step Time 6890000 13780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43086e+03 2.44913e+04 1.67158e+04 1.22693e+02 2.80484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33737e+04 -1.68100e+03 -1.49018e+05 5.90094e+02 -1.34917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53500e+04 -7.95667e+04 1.38038e+05 3.04727e+02 4.93171e+02 Constr. rmsd 3.18469e-06 DD step 6894999 vol min/aver 0.352 load imb.: force 5.4% pme mesh/force 1.217 Step Time 6895000 13790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45767e+03 2.39839e+04 1.69269e+04 1.51111e+02 2.85724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32843e+04 -3.15504e+03 -1.47557e+05 5.44476e+02 -1.35076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49440e+04 -8.01315e+04 1.38332e+05 3.02492e+02 -1.52219e+02 Constr. rmsd 3.29972e-06 DD step 6899999 vol min/aver 0.379 load imb.: force 5.7% pme mesh/force 1.216 Step Time 6900000 13800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31373e+03 2.43107e+04 1.67241e+04 1.71079e+02 2.78972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35140e+04 -1.92282e+03 -1.48785e+05 5.74206e+02 -1.35339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49107e+04 -8.04279e+04 1.38333e+05 3.02309e+02 2.14132e+02 Constr. rmsd 3.21688e-06 DD step 6904999 vol min/aver 0.314 load imb.: force 5.5% pme mesh/force 1.201 Step Time 6905000 13810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34443e+03 2.40031e+04 1.66798e+04 1.44074e+02 2.71426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34418e+04 -2.20583e+03 -1.48714e+05 5.49847e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43238e+04 -8.16024e+04 1.38421e+05 2.99078e+02 1.17508e+02 Constr. rmsd 3.02727e-06 DD step 6909999 vol min/aver 0.316 load imb.: force 7.6% pme mesh/force 1.180 Step Time 6910000 13820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44223e+03 2.42162e+04 1.67233e+04 1.51569e+02 2.80830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36602e+04 -2.12878e+03 -1.48625e+05 5.79439e+02 -1.35492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55392e+04 -7.99533e+04 1.38518e+05 3.05769e+02 1.12347e+02 Constr. rmsd 3.26616e-06 DD step 6914999 vol min/aver 0.340 load imb.: force 5.6% pme mesh/force 1.213 Step Time 6915000 13830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43279e+03 2.40078e+04 1.68410e+04 1.43386e+02 2.79709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34555e+04 -2.38658e+03 -1.48139e+05 5.76163e+02 -1.35183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62055e+04 -7.89772e+04 1.38547e+05 3.09437e+02 2.28181e+02 Constr. rmsd 3.20593e-06 DD step 6919999 vol min/aver 0.328 load imb.: force 6.3% pme mesh/force 1.210 Step Time 6920000 13840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33949e+03 2.42849e+04 1.70905e+04 1.67654e+02 2.78397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33491e+04 -2.39769e+03 -1.47879e+05 6.13563e+02 -1.34345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51204e+04 -7.92251e+04 1.38670e+05 3.03463e+02 -4.64090e+02 Constr. rmsd 3.10870e-06 DD step 6924999 vol min/aver 0.307 load imb.: force 5.3% pme mesh/force 1.203 Step Time 6925000 13850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16537e+03 2.39121e+04 1.70200e+04 1.86331e+02 2.93755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35625e+04 -2.20479e+03 -1.47524e+05 5.59596e+02 -1.34511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59009e+04 -7.86098e+04 1.38710e+05 3.07760e+02 5.50552e+02 Constr. rmsd 3.30103e-06 DD step 6929999 vol min/aver 0.309 load imb.: force 9.5% pme mesh/force 1.192 Step Time 6930000 13860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44118e+03 2.38907e+04 1.66348e+04 1.73821e+02 2.86110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32698e+04 -2.33342e+03 -1.48816e+05 5.65193e+02 -1.35852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43074e+04 -8.15449e+04 1.39000e+05 2.98987e+02 -1.72102e+02 Constr. rmsd 3.19175e-06 DD step 6934999 vol min/aver 0.321 load imb.: force 6.8% pme mesh/force 1.188 Step Time 6935000 13870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39701e+03 2.42726e+04 1.66468e+04 1.66472e+02 2.79649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35846e+04 -1.79144e+03 -1.49066e+05 5.53279e+02 -1.35609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50522e+04 -8.05570e+04 1.39178e+05 3.03088e+02 2.96375e+02 Constr. rmsd 3.17694e-06 DD step 6939999 vol min/aver 0.357 load imb.: force 8.1% pme mesh/force 1.200 Step Time 6940000 13880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39919e+03 2.38775e+04 1.69403e+04 1.83385e+02 2.85920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35617e+04 -2.52846e+03 -1.49305e+05 5.55504e+02 -1.36580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43864e+04 -8.21940e+04 1.39591e+05 2.99422e+02 -2.96227e+02 Constr. rmsd 3.19885e-06 DD step 6944999 vol min/aver 0.324 load imb.: force 12.3% pme mesh/force 1.230 Step Time 6945000 13890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40331e+03 2.38543e+04 1.67774e+04 1.68550e+02 2.85452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29595e+04 -2.23510e+03 -1.49526e+05 6.06465e+02 -1.36056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50535e+04 -8.10021e+04 1.39525e+05 3.03095e+02 1.18303e+02 Constr. rmsd 3.06928e-06 DD step 6949999 vol min/aver 0.365 load imb.: force 6.8% pme mesh/force 1.307 Step Time 6950000 13900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25231e+03 2.42153e+04 1.67541e+04 1.62104e+02 2.71577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33972e+04 -2.35880e+03 -1.47446e+05 5.74342e+02 -1.34529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49602e+04 -7.95684e+04 1.39520e+05 3.02581e+02 -3.34840e+02 Constr. rmsd 2.99661e-06 DD step 6954999 vol min/aver 0.360 load imb.: force 5.8% pme mesh/force 1.258 Step Time 6955000 13910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31307e+03 2.41229e+04 1.70860e+04 1.87997e+02 2.72324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41619e+04 -2.01114e+03 -1.47206e+05 5.58193e+02 -1.34388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62501e+04 -7.81377e+04 1.39990e+05 3.09683e+02 2.43263e+02 Constr. rmsd 3.29192e-06 DD step 6959999 vol min/aver 0.333 load imb.: force 5.5% pme mesh/force 1.233 Step Time 6960000 13920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.08742e+03 2.39327e+04 1.69414e+04 1.67962e+02 2.83530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36379e+04 -1.93909e+03 -1.49454e+05 5.53498e+02 -1.36512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46306e+04 -8.18817e+04 1.40180e+05 3.00767e+02 4.00797e+01 Constr. rmsd 3.11922e-06 DD step 6964999 vol min/aver 0.343 load imb.: force 6.1% pme mesh/force 1.218 Step Time 6965000 13930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40551e+03 2.35744e+04 1.69048e+04 1.51020e+02 2.86114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35920e+04 -2.58790e+03 -1.48837e+05 5.79424e+02 -1.36540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39565e+04 -8.25838e+04 1.40322e+05 2.97055e+02 -2.34437e+02 Constr. rmsd 3.00284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6969999 vol min/aver 0.308! load imb.: force 11.9% pme mesh/force 1.238 Step Time 6970000 13940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44638e+03 2.44022e+04 1.68078e+04 1.79162e+02 2.82071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36538e+04 -3.12795e+03 -1.46888e+05 6.02623e+02 -1.34410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64623e+04 -7.79482e+04 1.40348e+05 3.10851e+02 -3.26413e+02 Constr. rmsd 3.31022e-06 DD step 6974999 vol min/aver 0.301 load imb.: force 9.3% pme mesh/force 1.219 Step Time 6975000 13950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26344e+03 2.38900e+04 1.65056e+04 2.12628e+02 2.85275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32211e+04 -1.96043e+03 -1.48764e+05 5.51199e+02 -1.35670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52821e+04 -8.03876e+04 1.40592e+05 3.04354e+02 -2.28193e+02 Constr. rmsd 3.39010e-06 DD step 6979999 vol min/aver 0.347 load imb.: force 5.0% pme mesh/force 1.239 Step Time 6980000 13960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45495e+03 2.36734e+04 1.66719e+04 1.71092e+02 2.83314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33990e+04 -2.55440e+03 -1.47967e+05 5.73488e+02 -1.35543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49697e+04 -8.05730e+04 1.40816e+05 3.02634e+02 -1.58459e+02 Constr. rmsd 3.29752e-06 DD step 6984999 vol min/aver 0.324 load imb.: force 8.7% pme mesh/force 1.218 Step Time 6985000 13970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40183e+03 2.42521e+04 1.68602e+04 1.75595e+02 2.78682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35893e+04 -2.57425e+03 -1.47481e+05 6.08231e+02 -1.34560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49073e+04 -7.96528e+04 1.40966e+05 3.02290e+02 -2.70418e+02 Constr. rmsd 3.13088e-06 DD step 6989999 vol min/aver 0.328 load imb.: force 5.5% pme mesh/force 1.248 Step Time 6990000 13980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31709e+03 2.47397e+04 1.67901e+04 1.58331e+02 2.77998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32586e+04 -2.19796e+03 -1.49058e+05 5.54153e+02 -1.35176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51809e+04 -7.99948e+04 1.41224e+05 3.03796e+02 4.33610e+02 Constr. rmsd 3.21531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6994999 vol min/aver 0.295! load imb.: force 6.2% pme mesh/force 1.256 Step Time 6995000 13990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30566e+03 2.38367e+04 1.67918e+04 1.85974e+02 2.90958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34060e+04 -2.20869e+03 -1.48967e+05 6.13644e+02 -1.35938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58194e+04 -8.01186e+04 1.41175e+05 3.07312e+02 4.61626e+01 Constr. rmsd 3.17045e-06 DD step 6999999 vol min/aver 0.330 load imb.: force 8.6% pme mesh/force 1.255 Step Time 7000000 14000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32408e+03 2.42942e+04 1.68463e+04 1.85174e+02 2.83990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36398e+04 -2.63519e+03 -1.47553e+05 5.70519e+02 -1.34768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51034e+04 -7.96642e+04 1.41397e+05 3.03370e+02 1.93406e+02 Constr. rmsd 3.31162e-06 DD step 7004999 vol min/aver 0.322 load imb.: force 6.3% pme mesh/force 1.210 Step Time 7005000 14010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34388e+03 2.37838e+04 1.67185e+04 1.59699e+02 2.91849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31881e+04 -2.33330e+03 -1.48428e+05 6.11656e+02 -1.35414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47139e+04 -8.06999e+04 1.41627e+05 3.01225e+02 -9.13808e+01 Constr. rmsd 3.18017e-06 DD step 7009999 vol min/aver 0.370 load imb.: force 6.5% pme mesh/force 1.283 Step Time 7010000 14020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25808e+03 2.37888e+04 1.70090e+04 1.44234e+02 2.95107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30644e+04 -1.50920e+03 -1.49525e+05 5.48345e+02 -1.35399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53791e+04 -8.00201e+04 1.41715e+05 3.04888e+02 5.99134e+02 Constr. rmsd 3.27178e-06 DD step 7014999 vol min/aver 0.381 load imb.: force 4.0% pme mesh/force 1.223 Step Time 7015000 14030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44138e+03 2.40220e+04 1.67247e+04 1.68236e+02 2.78749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30631e+04 -2.07980e+03 -1.48769e+05 5.89074e+02 -1.35179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47567e+04 -8.04226e+04 1.41900e+05 3.01461e+02 -9.82867e+00 Constr. rmsd 3.19674e-06 DD step 7019999 vol min/aver 0.407 load imb.: force 6.7% pme mesh/force 1.211 Step Time 7020000 14040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30842e+03 2.42991e+04 1.69633e+04 1.83527e+02 2.77306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31371e+04 -2.24405e+03 -1.48497e+05 5.85095e+02 -1.34765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54598e+04 -7.93055e+04 1.42108e+05 3.05332e+02 9.25596e+01 Constr. rmsd 3.29310e-06 DD step 7024999 vol min/aver 0.367 load imb.: force 6.2% pme mesh/force 1.199 Step Time 7025000 14050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25524e+03 2.40141e+04 1.69015e+04 1.81042e+02 2.85177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32717e+04 -2.44577e+03 -1.48400e+05 6.01984e+02 -1.35312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44496e+04 -8.08622e+04 1.42204e+05 2.99771e+02 -1.73148e+02 Constr. rmsd 3.02841e-06 DD step 7029999 vol min/aver 0.394 load imb.: force 5.8% pme mesh/force 1.443 Step Time 7030000 14060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33422e+03 2.44657e+04 1.70629e+04 1.76388e+02 2.73449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33924e+04 -2.60866e+03 -1.48732e+05 5.74355e+02 -1.35385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49281e+04 -8.04570e+04 1.42566e+05 3.02405e+02 -1.27461e+02 Constr. rmsd 3.12705e-06 DD step 7034999 vol min/aver 0.330 load imb.: force 5.9% pme mesh/force 1.202 Step Time 7035000 14070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34721e+03 2.38551e+04 1.69999e+04 2.05290e+02 2.84301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35941e+04 -2.63485e+03 -1.48134e+05 5.41216e+02 -1.35571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52656e+04 -8.03053e+04 1.42885e+05 3.04263e+02 1.44310e+02 Constr. rmsd 3.09835e-06 DD step 7039999 vol min/aver 0.343 load imb.: force 5.7% pme mesh/force 1.284 Step Time 7040000 14080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60518e+03 2.39484e+04 1.70500e+04 2.00476e+02 2.81956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33881e+04 -2.24948e+03 -1.49103e+05 5.76765e+02 -1.35540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41640e+04 -8.13760e+04 1.42756e+05 2.98198e+02 -4.23645e+02 Constr. rmsd 3.17107e-06 DD step 7044999 vol min/aver 0.325 load imb.: force 8.2% pme mesh/force 1.199 Step Time 7045000 14090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56595e+03 2.43250e+04 1.68353e+04 1.81895e+02 2.72793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29955e+04 -1.69413e+03 -1.50066e+05 5.65097e+02 -1.35555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47424e+04 -8.08123e+04 1.42901e+05 3.01383e+02 -1.91392e+02 Constr. rmsd 3.09103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7049999 vol min/aver 0.316! load imb.: force 9.9% pme mesh/force 1.211 Step Time 7050000 14100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38846e+03 2.41378e+04 1.69102e+04 1.51124e+02 2.78136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33020e+04 -2.86759e+03 -1.47102e+05 5.67170e+02 -1.34336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52792e+04 -7.90565e+04 1.43124e+05 3.04337e+02 -2.32984e+02 Constr. rmsd 3.14179e-06 DD step 7054999 vol min/aver 0.338 load imb.: force 5.4% pme mesh/force 1.205 Step Time 7055000 14110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42702e+03 2.38745e+04 1.68555e+04 2.09142e+02 2.81005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34365e+04 -2.25242e+03 -1.49123e+05 5.89376e+02 -1.36046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52816e+04 -8.07646e+04 1.43343e+05 3.04351e+02 -4.23201e+01 Constr. rmsd 3.20722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7059999 vol min/aver 0.305! load imb.: force 7.1% pme mesh/force 1.183 Step Time 7060000 14120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55835e+03 2.42963e+04 1.69112e+04 1.78831e+02 2.84805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31910e+04 -2.29504e+03 -1.49482e+05 6.07885e+02 -1.35567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51407e+04 -8.04267e+04 1.43698e+05 3.03575e+02 -2.36401e+02 Constr. rmsd 3.22912e-06 DD step 7064999 vol min/aver 0.337 load imb.: force 6.6% pme mesh/force 1.176 Step Time 7065000 14130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43634e+03 2.41005e+04 1.68188e+04 1.66331e+02 2.69755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30106e+04 -2.24905e+03 -1.49727e+05 5.82961e+02 -1.36184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50060e+04 -8.11777e+04 1.43893e+05 3.02834e+02 -4.82509e+02 Constr. rmsd 3.28238e-06 DD step 7069999 vol min/aver 0.311 load imb.: force 5.4% pme mesh/force 1.196 Step Time 7070000 14140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23236e+03 2.39358e+04 1.70196e+04 1.89971e+02 2.75769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34822e+04 -2.43255e+03 -1.48735e+05 6.31893e+02 -1.35882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45382e+04 -8.13439e+04 1.43870e+05 3.00258e+02 -4.33764e+02 Constr. rmsd 3.21240e-06 DD step 7074999 vol min/aver 0.317 load imb.: force 10.0% pme mesh/force 1.251 Step Time 7075000 14150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26820e+03 2.42497e+04 1.67948e+04 1.59196e+02 2.75373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31990e+04 -2.54478e+03 -1.48315e+05 5.99179e+02 -1.35234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50177e+04 -8.02165e+04 1.43889e+05 3.02898e+02 -5.60034e+01 Constr. rmsd 3.17675e-06 DD step 7079999 vol min/aver 0.327 load imb.: force 6.8% pme mesh/force 1.225 Step Time 7080000 14160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52343e+03 2.40719e+04 1.70954e+04 1.92108e+02 2.81628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37424e+04 -1.91451e+03 -1.48282e+05 6.11080e+02 -1.34629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53404e+04 -7.92888e+04 1.43977e+05 3.04674e+02 7.61756e+01 Constr. rmsd 3.30567e-06 DD step 7084999 vol min/aver 0.309 load imb.: force 6.9% pme mesh/force 1.310 Step Time 7085000 14170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46583e+03 2.37021e+04 1.67864e+04 1.90262e+02 2.75068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32687e+04 -2.52091e+03 -1.47747e+05 6.03537e+02 -1.35038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55431e+04 -7.94946e+04 1.44006e+05 3.05791e+02 -6.03020e+02 Constr. rmsd 3.26348e-06 DD step 7089999 vol min/aver 0.315 load imb.: force 8.8% pme mesh/force 1.310 Step Time 7090000 14180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41065e+03 2.37846e+04 1.68585e+04 1.65701e+02 2.81397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36545e+04 -2.43555e+03 -1.48476e+05 5.74713e+02 -1.35958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47563e+04 -8.12016e+04 1.44416e+05 3.01459e+02 2.83956e+02 Constr. rmsd 3.15469e-06 DD step 7094999 vol min/aver 0.323 load imb.: force 5.5% pme mesh/force 1.217 Step Time 7095000 14190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53998e+03 2.38695e+04 1.69251e+04 1.62569e+02 2.83196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34167e+04 -2.03657e+03 -1.48281e+05 5.59349e+02 -1.34846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50428e+04 -7.98033e+04 1.44433e+05 3.03036e+02 -2.97118e+01 Constr. rmsd 3.10137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7099999 vol min/aver 0.310! load imb.: force 5.9% pme mesh/force 1.160 Step Time 7100000 14200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31619e+03 2.42628e+04 1.68117e+04 2.20799e+02 2.76183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36387e+04 -2.93177e+03 -1.47166e+05 5.88678e+02 -1.34775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54832e+04 -7.92918e+04 1.44795e+05 3.05461e+02 -3.49041e+01 Constr. rmsd 3.20241e-06 DD step 7104999 vol min/aver 0.330 load imb.: force 6.8% pme mesh/force 1.229 Step Time 7105000 14210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21364e+03 2.39817e+04 1.67989e+04 1.64291e+02 2.81975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37240e+04 -2.18826e+03 -1.48994e+05 5.77046e+02 -1.36351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47956e+04 -8.15553e+04 1.44991e+05 3.01675e+02 1.32207e+02 Constr. rmsd 3.17035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7109999 vol min/aver 0.291! load imb.: force 7.7% pme mesh/force 1.172 Step Time 7110000 14220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47595e+03 2.40744e+04 1.67067e+04 1.75610e+02 2.92984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35580e+04 -2.85801e+03 -1.47667e+05 6.19334e+02 -1.35101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57239e+04 -7.93770e+04 1.44706e+05 3.06786e+02 -2.23193e+02 Constr. rmsd 3.40448e-06 DD step 7114999 vol min/aver 0.313 load imb.: force 8.7% pme mesh/force 1.172 Step Time 7115000 14230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21072e+03 2.37098e+04 1.66903e+04 1.70740e+02 2.90288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33409e+04 -1.73796e+03 -1.48908e+05 5.81353e+02 -1.35721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48269e+04 -8.08937e+04 1.44980e+05 3.01847e+02 3.68204e+02 Constr. rmsd 3.16598e-06 DD step 7119999 vol min/aver 0.332 load imb.: force 7.1% pme mesh/force 1.192 Step Time 7120000 14240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40973e+03 2.40013e+04 1.69802e+04 1.61880e+02 2.83407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34351e+04 -2.65981e+03 -1.47933e+05 5.81310e+02 -1.35060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48867e+04 -8.01731e+04 1.45479e+05 3.02177e+02 -1.18056e+02 Constr. rmsd 3.17999e-06 DD step 7124999 vol min/aver 0.331 load imb.: force 7.5% pme mesh/force 1.220 Step Time 7125000 14250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33766e+03 2.37462e+04 1.68343e+04 1.67547e+02 2.84031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36268e+04 -2.21544e+03 -1.48353e+05 5.79474e+02 -1.35689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53673e+04 -8.03222e+04 1.45442e+05 3.04823e+02 2.81169e+02 Constr. rmsd 3.26102e-06 DD step 7129999 vol min/aver 0.350 load imb.: force 5.6% pme mesh/force 1.275 Step Time 7130000 14260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42693e+03 2.42464e+04 1.69402e+04 1.47578e+02 2.83359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36636e+04 -2.78276e+03 -1.47919e+05 5.90668e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55901e+04 -7.95901e+04 1.45756e+05 3.06049e+02 -2.60657e+02 Constr. rmsd 3.11739e-06 DD step 7134999 vol min/aver 0.364 load imb.: force 8.1% pme mesh/force 1.209 Step Time 7135000 14270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40852e+03 2.40991e+04 1.67646e+04 1.45859e+02 2.77183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37866e+04 -2.10251e+03 -1.48612e+05 5.95531e+02 -1.35716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42231e+04 -8.14928e+04 1.45724e+05 2.98523e+02 -5.00993e+02 Constr. rmsd 3.05701e-06 DD step 7139999 vol min/aver 0.345 load imb.: force 16.0% pme mesh/force 1.183 Step Time 7140000 14280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36096e+03 2.38876e+04 1.69097e+04 1.90178e+02 2.80691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36947e+04 -2.50080e+03 -1.48234e+05 5.92019e+02 -1.35682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46015e+04 -8.10808e+04 1.46005e+05 3.00606e+02 7.42789e+01 Constr. rmsd 3.28684e-06 DD step 7144999 vol min/aver 0.348 load imb.: force 9.5% pme mesh/force 1.196 Step Time 7145000 14290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36320e+03 2.38840e+04 1.67812e+04 1.71371e+02 2.81697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37247e+04 -2.40568e+03 -1.48104e+05 5.67174e+02 -1.35651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49179e+04 -8.07327e+04 1.46172e+05 3.02349e+02 -1.03031e+01 Constr. rmsd 3.27764e-06 DD step 7149999 vol min/aver 0.326 load imb.: force 6.9% pme mesh/force 1.198 Step Time 7150000 14300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50672e+03 2.38120e+04 1.68512e+04 1.83599e+02 2.83069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36522e+04 -2.15508e+03 -1.48190e+05 6.02059e+02 -1.35211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46945e+04 -8.05165e+04 1.46454e+05 3.01119e+02 -2.73497e+02 Constr. rmsd 3.23697e-06 DD step 7154999 vol min/aver 0.314 load imb.: force 6.9% pme mesh/force 1.196 Step Time 7155000 14310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37991e+03 2.41061e+04 1.68953e+04 1.94944e+02 2.77740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32686e+04 -1.40928e+03 -1.50289e+05 5.51142e+02 -1.36063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48325e+04 -8.12301e+04 1.46480e+05 3.01878e+02 -1.45865e+02 Constr. rmsd 3.05079e-06 DD step 7159999 vol min/aver 0.330 load imb.: force 7.7% pme mesh/force 1.237 Step Time 7160000 14320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52031e+03 2.38165e+04 1.67817e+04 1.82319e+02 2.78944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30732e+04 -1.88970e+03 -1.49197e+05 5.71314e+02 -1.35498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43632e+04 -8.11351e+04 1.46812e+05 2.99294e+02 -2.46264e+02 Constr. rmsd 3.17018e-06 DD step 7164999 vol min/aver 0.307 load imb.: force 5.5% pme mesh/force 1.237 Step Time 7165000 14330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43422e+03 2.37460e+04 1.66508e+04 2.14284e+02 2.79769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32669e+04 -2.17033e+03 -1.48757e+05 5.54303e+02 -1.35797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47897e+04 -8.10076e+04 1.47093e+05 3.01643e+02 4.26189e+02 Constr. rmsd 3.35343e-06 DD step 7169999 vol min/aver 0.331 load imb.: force 5.4% pme mesh/force 1.242 Step Time 7170000 14340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32523e+03 2.41399e+04 1.68666e+04 1.80634e+02 2.82444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31373e+04 -2.20972e+03 -1.48125e+05 6.12904e+02 -1.34522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53176e+04 -7.92048e+04 1.47030e+05 3.04549e+02 2.03351e+02 Constr. rmsd 3.17322e-06 DD step 7174999 vol min/aver 0.310 load imb.: force 6.1% pme mesh/force 1.211 Step Time 7175000 14350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33426e+03 2.37627e+04 1.68449e+04 1.34606e+02 2.84085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31157e+04 -2.59354e+03 -1.48480e+05 5.63880e+02 -1.35708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48750e+04 -8.08326e+04 1.47180e+05 3.02112e+02 -1.54986e+01 Constr. rmsd 3.15134e-06 DD step 7179999 vol min/aver 0.309 load imb.: force 5.5% pme mesh/force 1.227 Step Time 7180000 14360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39919e+03 2.37360e+04 1.69360e+04 1.41161e+02 2.92676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26195e+04 -2.27673e+03 -1.49690e+05 5.36125e+02 -1.35911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46342e+04 -8.12764e+04 1.47580e+05 3.00787e+02 -1.46809e+02 Constr. rmsd 3.22991e-06 DD step 7184999 vol min/aver 0.349 load imb.: force 5.6% pme mesh/force 1.275 Step Time 7185000 14370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32584e+03 2.40880e+04 1.68946e+04 1.78315e+02 2.81295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33996e+04 -1.89205e+03 -1.49829e+05 5.53708e+02 -1.36267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44790e+04 -8.17880e+04 1.47847e+05 2.99932e+02 -4.31890e+01 Constr. rmsd 3.07615e-06 DD step 7189999 vol min/aver 0.366 load imb.: force 4.8% pme mesh/force 1.223 Step Time 7190000 14380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41111e+03 2.41797e+04 1.68622e+04 1.84505e+02 2.83673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34186e+04 -2.56777e+03 -1.48165e+05 5.42608e+02 -1.35135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52743e+04 -7.98606e+04 1.47707e+05 3.04311e+02 -1.36040e+02 Constr. rmsd 3.15831e-06 DD step 7194999 vol min/aver 0.357 load imb.: force 4.7% pme mesh/force 1.221 Step Time 7195000 14390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48818e+03 2.39986e+04 1.68499e+04 1.66762e+02 2.80232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33018e+04 -2.62514e+03 -1.48645e+05 5.36997e+02 -1.35729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45236e+04 -8.12055e+04 1.47836e+05 3.00178e+02 -5.62456e+02 Constr. rmsd 3.14035e-06 DD step 7199999 vol min/aver 0.333 load imb.: force 9.0% pme mesh/force 1.237 Step Time 7200000 14400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38931e+03 2.42414e+04 1.67229e+04 1.57686e+02 2.77877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37890e+04 -2.31113e+03 -1.48303e+05 5.78017e+02 -1.35535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55652e+04 -7.99696e+04 1.47965e+05 3.05912e+02 1.20906e+02 Constr. rmsd 3.21501e-06 DD step 7204999 vol min/aver 0.357 load imb.: force 5.6% pme mesh/force 1.278 Step Time 7205000 14410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40218e+03 2.36791e+04 1.69388e+04 1.73861e+02 2.81417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34779e+04 -2.46611e+03 -1.48173e+05 5.85288e+02 -1.35523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54227e+04 -8.01007e+04 1.48145e+05 3.05128e+02 -9.69053e+01 Constr. rmsd 3.33244e-06 DD step 7209999 vol min/aver 0.338 load imb.: force 5.6% pme mesh/force 1.179 Step Time 7210000 14420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38153e+03 2.36704e+04 1.68948e+04 1.84119e+02 2.83905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35342e+04 -2.35504e+03 -1.49233e+05 5.94114e+02 -1.36558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47522e+04 -8.18060e+04 1.48414e+05 3.01436e+02 7.79287e+01 Constr. rmsd 3.31720e-06 DD step 7214999 vol min/aver 0.336 load imb.: force 9.3% pme mesh/force 1.196 Step Time 7215000 14430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53529e+03 2.37627e+04 1.71360e+04 1.76298e+02 2.76733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34093e+04 -2.12336e+03 -1.49076e+05 5.98286e+02 -1.35633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51771e+04 -8.04560e+04 1.48401e+05 3.03776e+02 -2.60256e+02 Constr. rmsd 3.13964e-06 DD step 7219999 vol min/aver 0.430 load imb.: force 7.0% pme mesh/force 1.178 Step Time 7220000 14440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44346e+03 2.38980e+04 1.69612e+04 1.93903e+02 2.76712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35058e+04 -2.04457e+03 -1.49219e+05 5.76249e+02 -1.35930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51105e+04 -8.08192e+04 1.48655e+05 3.03409e+02 4.93632e+00 Constr. rmsd 3.20804e-06 DD step 7224999 vol min/aver 0.344 load imb.: force 7.0% pme mesh/force 1.196 Step Time 7225000 14450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42885e+03 2.45128e+04 1.68881e+04 1.93800e+02 2.82531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39129e+04 -2.05810e+03 -1.48202e+05 5.65526e+02 -1.34758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59580e+04 -7.88005e+04 1.48721e+05 3.08075e+02 -4.14216e+01 Constr. rmsd 3.20733e-06 DD step 7229999 vol min/aver 0.400 load imb.: force 7.1% pme mesh/force 1.253 Step Time 7230000 14460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34382e+03 2.40714e+04 1.70144e+04 1.75018e+02 2.88254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37812e+04 -2.28041e+03 -1.48260e+05 5.84255e+02 -1.35250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52087e+04 -8.00417e+04 1.48758e+05 3.03949e+02 -1.75232e+02 Constr. rmsd 3.21546e-06 DD step 7234999 vol min/aver 0.329 load imb.: force 7.3% pme mesh/force 1.251 Step Time 7235000 14470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28936e+03 2.42423e+04 1.70554e+04 1.79538e+02 2.82401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38013e+04 -2.83877e+03 -1.47876e+05 5.64868e+02 -1.35361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60467e+04 -7.93143e+04 1.49132e+05 3.08563e+02 -9.32111e+01 Constr. rmsd 3.41373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7239999 vol min/aver 0.297! load imb.: force 8.4% pme mesh/force 1.201 Step Time 7240000 14480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40210e+03 2.41920e+04 1.69174e+04 2.02158e+02 2.96253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35756e+04 -2.31002e+03 -1.48353e+05 5.43162e+02 -1.35019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53329e+04 -7.96864e+04 1.49231e+05 3.04633e+02 -1.93826e+02 Constr. rmsd 3.16340e-06 DD step 7244999 vol min/aver 0.327 load imb.: force 5.3% pme mesh/force 1.194 Step Time 7245000 14490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31577e+03 2.43301e+04 1.70739e+04 2.21129e+02 2.89142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38523e+04 -2.74330e+03 -1.47536e+05 5.71300e+02 -1.34728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52931e+04 -7.94350e+04 1.49201e+05 3.04414e+02 -8.00234e+01 Constr. rmsd 3.19498e-06 DD step 7249999 vol min/aver 0.364 load imb.: force 6.0% pme mesh/force 1.194 Step Time 7250000 14500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28379e+03 2.39149e+04 1.68177e+04 1.36888e+02 2.85017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38444e+04 -1.90593e+03 -1.49133e+05 5.97156e+02 -1.36283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46374e+04 -8.16452e+04 1.49611e+05 3.00804e+02 3.10442e+02 Constr. rmsd 3.19520e-06 DD step 7254999 vol min/aver 0.349 load imb.: force 6.5% pme mesh/force 1.192 Step Time 7255000 14510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37808e+03 2.38450e+04 1.69435e+04 1.46879e+02 2.74915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36823e+04 -2.72736e+03 -1.47967e+05 6.00229e+02 -1.35713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50215e+04 -8.06919e+04 1.49820e+05 3.02919e+02 1.35337e+02 Constr. rmsd 3.21652e-06 DD step 7259999 vol min/aver 0.354 load imb.: force 5.6% pme mesh/force 1.217 Step Time 7260000 14520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47056e+03 2.41981e+04 1.69423e+04 1.75935e+02 2.92565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34719e+04 -1.74556e+03 -1.48938e+05 6.30834e+02 -1.34812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43390e+04 -8.04728e+04 1.49845e+05 2.99161e+02 8.29500e+02 Constr. rmsd 3.12943e-06 DD step 7264999 vol min/aver 0.359 load imb.: force 6.6% pme mesh/force 1.394 Step Time 7265000 14530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41156e+03 2.41409e+04 1.71319e+04 1.72797e+02 2.88030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33688e+04 -1.79409e+03 -1.49202e+05 5.54907e+02 -1.35073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45381e+04 -8.05346e+04 1.50027e+05 3.00257e+02 5.38528e+02 Constr. rmsd 3.24639e-06 DD step 7269999 vol min/aver 0.355 load imb.: force 7.5% pme mesh/force 1.200 Step Time 7270000 14540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48634e+03 2.38335e+04 1.68702e+04 1.49757e+02 2.80362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34964e+04 -2.05547e+03 -1.48521e+05 6.06460e+02 -1.35323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48335e+04 -8.04892e+04 1.49972e+05 3.01884e+02 -6.50175e+02 Constr. rmsd 3.16974e-06 DD step 7274999 vol min/aver 0.359 load imb.: force 8.9% pme mesh/force 1.245 Step Time 7275000 14550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43052e+03 2.40986e+04 1.70380e+04 1.65017e+02 2.84335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32197e+04 -2.36038e+03 -1.48750e+05 5.66619e+02 -1.35188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51896e+04 -7.99987e+04 1.50438e+05 3.03845e+02 -1.45715e+02 Constr. rmsd 3.25409e-06 DD step 7279999 vol min/aver 0.341 load imb.: force 4.5% pme mesh/force 1.214 Step Time 7280000 14560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22305e+03 2.43840e+04 1.69236e+04 1.77334e+02 2.79111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31081e+04 -2.02920e+03 -1.49095e+05 6.25075e+02 -1.35108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60111e+04 -7.90969e+04 1.50413e+05 3.08367e+02 -2.71388e+01 Constr. rmsd 3.24541e-06 DD step 7284999 vol min/aver 0.358 load imb.: force 4.8% pme mesh/force 1.208 Step Time 7285000 14570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49982e+03 2.37543e+04 1.69642e+04 1.57959e+02 2.83202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32860e+04 -1.94962e+03 -1.49046e+05 6.29845e+02 -1.35443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60799e+04 -7.93632e+04 1.50455e+05 3.08746e+02 -9.46357e+01 Constr. rmsd 3.19993e-06 DD step 7289999 vol min/aver 0.353 load imb.: force 5.7% pme mesh/force 1.252 Step Time 7290000 14580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27216e+03 2.34646e+04 1.68429e+04 1.42690e+02 2.91516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31220e+04 -1.46546e+03 -1.49816e+05 6.52174e+02 -1.36114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46786e+04 -8.14356e+04 1.50545e+05 3.01031e+02 3.15600e+02 Constr. rmsd 3.11690e-06 DD step 7294999 vol min/aver 0.347 load imb.: force 6.3% pme mesh/force 1.210 Step Time 7295000 14590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22013e+03 2.42719e+04 1.68176e+04 1.74533e+02 2.87401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29958e+04 -2.19966e+03 -1.49127e+05 5.95687e+02 -1.35368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50079e+04 -8.03604e+04 1.50737e+05 3.02844e+02 -2.54716e+02 Constr. rmsd 3.21014e-06 DD step 7299999 vol min/aver 0.352 load imb.: force 8.5% pme mesh/force 1.167 Step Time 7300000 14600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28805e+03 2.38498e+04 1.67548e+04 1.41226e+02 2.87000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34208e+04 -1.82796e+03 -1.49726e+05 5.33630e+02 -1.36537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49572e+04 -8.15802e+04 1.51079e+05 3.02565e+02 3.79295e+02 Constr. rmsd 3.33951e-06 DD step 7304999 vol min/aver 0.371 load imb.: force 7.5% pme mesh/force 1.200 Step Time 7305000 14610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30007e+03 2.40887e+04 1.70450e+04 1.69393e+02 2.83971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35150e+04 -2.50902e+03 -1.48224e+05 5.63425e+02 -1.35241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37797e+04 -8.14617e+04 1.51019e+05 2.96082e+02 -1.42966e+02 Constr. rmsd 3.20045e-06 DD step 7309999 vol min/aver 0.341 load imb.: force 5.5% pme mesh/force 1.281 Step Time 7310000 14620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44553e+03 2.41757e+04 1.71315e+04 1.72766e+02 2.84817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38306e+04 -2.29951e+03 -1.48465e+05 5.61549e+02 -1.35259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48433e+04 -8.04162e+04 1.51369e+05 3.01938e+02 -1.84256e+02 Constr. rmsd 3.02515e-06 DD step 7314999 vol min/aver 0.343 load imb.: force 6.7% pme mesh/force 1.251 Step Time 7315000 14630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42199e+03 2.38379e+04 1.70979e+04 1.75947e+02 2.82888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37158e+04 -1.44298e+03 -1.50148e+05 5.68831e+02 -1.36375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54328e+04 -8.09423e+04 1.51886e+05 3.05183e+02 4.62812e+02 Constr. rmsd 3.25493e-06 DD step 7319999 vol min/aver 0.301 load imb.: force 6.7% pme mesh/force 1.233 Step Time 7320000 14640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38183e+03 2.42067e+04 1.68819e+04 1.68506e+02 2.90020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33871e+04 -2.74677e+03 -1.48278e+05 5.96509e+02 -1.35277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53910e+04 -7.98856e+04 1.51842e+05 3.04953e+02 -2.50466e+02 Constr. rmsd 3.22513e-06 DD step 7324999 vol min/aver 0.325 load imb.: force 8.8% pme mesh/force 1.223 Step Time 7325000 14650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34061e+03 2.41889e+04 1.71483e+04 1.62473e+02 2.91157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36208e+04 -2.78909e+03 -1.47887e+05 6.57420e+02 -1.34887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45228e+04 -8.03646e+04 1.51836e+05 3.00173e+02 -4.17770e+02 Constr. rmsd 3.13845e-06 DD step 7329999 vol min/aver 0.330 load imb.: force 6.0% pme mesh/force 1.248 Step Time 7330000 14660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38368e+03 2.38812e+04 1.72014e+04 1.72210e+02 2.86880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34303e+04 -2.71903e+03 -1.47852e+05 5.72831e+02 -1.34921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49176e+04 -8.00037e+04 1.51923e+05 3.02347e+02 -2.15799e+02 Constr. rmsd 3.31758e-06 DD step 7334999 vol min/aver 0.325 load imb.: force 9.3% pme mesh/force 1.236 Step Time 7335000 14670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45884e+03 2.38251e+04 1.68972e+04 1.66723e+02 2.81560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35291e+04 -2.62205e+03 -1.47945e+05 6.22593e+02 -1.35310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53426e+04 -7.99675e+04 1.52164e+05 3.04687e+02 -1.01587e+02 Constr. rmsd 3.32205e-06 DD step 7339999 vol min/aver 0.336 load imb.: force 5.7% pme mesh/force 1.242 Step Time 7340000 14680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34683e+03 2.39579e+04 1.66626e+04 1.60373e+02 2.85625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32439e+04 -2.16544e+03 -1.48122e+05 6.04742e+02 -1.34942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53118e+04 -7.96304e+04 1.52144e+05 3.04517e+02 1.34773e+02 Constr. rmsd 3.10652e-06 DD step 7344999 vol min/aver 0.332 load imb.: force 6.9% pme mesh/force 1.249 Step Time 7345000 14690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35796e+03 2.40410e+04 1.69284e+04 2.18118e+02 2.74530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37202e+04 -2.59911e+03 -1.47763e+05 6.32120e+02 -1.35159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49878e+04 -8.01713e+04 1.52354e+05 3.02733e+02 -4.41657e+02 Constr. rmsd 3.18976e-06 DD step 7349999 vol min/aver 0.352 load imb.: force 7.5% pme mesh/force 1.350 Step Time 7350000 14700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34395e+03 2.39885e+04 1.70879e+04 1.75576e+02 2.87432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32701e+04 -2.02559e+03 -1.49185e+05 5.55193e+02 -1.35455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45527e+04 -8.09027e+04 1.52569e+05 3.00338e+02 -8.62805e+01 Constr. rmsd 3.18408e-06 DD step 7354999 vol min/aver 0.319 load imb.: force 9.9% pme mesh/force 1.255 Step Time 7355000 14710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44326e+03 2.40034e+04 1.69345e+04 1.53616e+02 2.69469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39492e+04 -2.73566e+03 -1.47635e+05 5.62258e+02 -1.35528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44823e+04 -8.10460e+04 1.52526e+05 2.99950e+02 -3.69278e+02 Constr. rmsd 3.01086e-06 DD step 7359999 vol min/aver 0.350 load imb.: force 4.6% pme mesh/force 1.213 Step Time 7360000 14720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26153e+03 2.38484e+04 1.71498e+04 1.65564e+02 2.90328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33121e+04 -1.95715e+03 -1.48662e+05 6.60402e+02 -1.34942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57084e+04 -7.92336e+04 1.52898e+05 3.06701e+02 -3.30542e+01 Constr. rmsd 3.30351e-06 DD step 7364999 vol min/aver 0.362 load imb.: force 6.5% pme mesh/force 1.233 Step Time 7365000 14730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41572e+03 2.40568e+04 1.70897e+04 1.88705e+02 2.79185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36439e+04 -2.30462e+03 -1.49290e+05 5.89132e+02 -1.36107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47944e+04 -8.13126e+04 1.53180e+05 3.01669e+02 -2.95729e+02 Constr. rmsd 3.18854e-06 DD step 7369999 vol min/aver 0.347 load imb.: force 6.5% pme mesh/force 1.291 Step Time 7370000 14740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34960e+03 2.40090e+04 1.71204e+04 1.42523e+02 2.74836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36370e+04 -1.72983e+03 -1.48553e+05 5.87125e+02 -1.34963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48475e+04 -8.01152e+04 1.53294e+05 3.01961e+02 4.13161e+02 Constr. rmsd 3.30768e-06 DD step 7374999 vol min/aver 0.360 load imb.: force 5.3% pme mesh/force 1.299 Step Time 7375000 14750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28547e+03 2.39805e+04 1.69705e+04 1.76535e+02 2.79473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35560e+04 -2.22379e+03 -1.49582e+05 5.74979e+02 -1.36579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47295e+04 -8.18494e+04 1.53509e+05 3.01311e+02 1.73291e+02 Constr. rmsd 3.13539e-06 DD step 7379999 vol min/aver 0.370 load imb.: force 6.4% pme mesh/force 1.229 Step Time 7380000 14760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34985e+03 2.39836e+04 1.70794e+04 1.86773e+02 2.78349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34971e+04 -2.27512e+03 -1.47960e+05 5.69174e+02 -1.34780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57641e+04 -7.90155e+04 1.53764e+05 3.07007e+02 -1.89688e+02 Constr. rmsd 3.33618e-06 DD step 7384999 vol min/aver 0.342 load imb.: force 6.0% pme mesh/force 1.225 Step Time 7385000 14770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34317e+03 2.39761e+04 1.72028e+04 1.87804e+02 2.77777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34768e+04 -2.46234e+03 -1.47897e+05 5.93704e+02 -1.34755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56865e+04 -7.90688e+04 1.53836e+05 3.06580e+02 -3.21278e+01 Constr. rmsd 3.30230e-06 DD step 7389999 vol min/aver 0.332 load imb.: force 8.8% pme mesh/force 1.244 Step Time 7390000 14780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46335e+03 2.42872e+04 1.71211e+04 1.85391e+02 2.84859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38330e+04 -2.57365e+03 -1.46998e+05 5.89608e+02 -1.33909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55279e+04 -7.83812e+04 1.53713e+05 3.05707e+02 -3.45421e+02 Constr. rmsd 3.20992e-06 DD step 7394999 vol min/aver 0.359 load imb.: force 6.2% pme mesh/force 1.217 Step Time 7395000 14790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50921e+03 2.41733e+04 1.69807e+04 1.80219e+02 2.85818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32091e+04 -1.93070e+03 -1.48977e+05 6.30779e+02 -1.34785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47381e+04 -8.00464e+04 1.53829e+05 3.01359e+02 -2.64293e+00 Constr. rmsd 3.24383e-06 DD step 7399999 vol min/aver 0.334 load imb.: force 7.8% pme mesh/force 1.289 Step Time 7400000 14800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40139e+03 2.39855e+04 1.70382e+04 1.80986e+02 2.83472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34253e+04 -2.33434e+03 -1.47887e+05 5.97376e+02 -1.34608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53451e+04 -7.92632e+04 1.53816e+05 3.04701e+02 -7.08350e+02 Constr. rmsd 3.16356e-06 DD step 7404999 vol min/aver 0.332 load imb.: force 7.4% pme mesh/force 1.243 Step Time 7405000 14810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35996e+03 2.39632e+04 1.68621e+04 1.66296e+02 2.80139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35749e+04 -2.35184e+03 -1.48814e+05 6.10172e+02 -1.35978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53213e+04 -8.06567e+04 1.54446e+05 3.04569e+02 -1.22263e+01 Constr. rmsd 3.20063e-06 DD step 7409999 vol min/aver 0.330 load imb.: force 6.0% pme mesh/force 1.240 Step Time 7410000 14820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33120e+03 2.38829e+04 1.69413e+04 1.80844e+02 2.82866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32859e+04 -2.38379e+03 -1.48546e+05 5.56706e+02 -1.35494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43410e+04 -8.11532e+04 1.54742e+05 2.99172e+02 5.86249e+01 Constr. rmsd 3.15355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7414999 vol min/aver 0.340! load imb.: force 7.6% pme mesh/force 1.226 Step Time 7415000 14830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32001e+03 2.35855e+04 1.68747e+04 1.76066e+02 2.80070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36330e+04 -2.02519e+03 -1.48426e+05 5.91477e+02 -1.35736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51154e+04 -8.06204e+04 1.54616e+05 3.03436e+02 -5.49317e+01 Constr. rmsd 3.23399e-06 DD step 7419999 vol min/aver 0.361 load imb.: force 6.6% pme mesh/force 1.162 Step Time 7420000 14840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27956e+03 2.42818e+04 1.67511e+04 1.72492e+02 2.79582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34928e+04 -2.56819e+03 -1.48188e+05 5.60865e+02 -1.35407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49407e+04 -8.04663e+04 1.54838e+05 3.02474e+02 -5.88390e+00 Constr. rmsd 3.15360e-06 DD step 7424999 vol min/aver 0.436 load imb.: force 6.6% pme mesh/force 1.198 Step Time 7425000 14850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47987e+03 2.39299e+04 1.71180e+04 1.51629e+02 2.73711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34702e+04 -2.61937e+03 -1.47988e+05 5.37737e+02 -1.35123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48406e+04 -8.02826e+04 1.54982e+05 3.01923e+02 -1.32860e+02 Constr. rmsd 3.17889e-06 DD step 7429999 vol min/aver 0.439 load imb.: force 16.1% pme mesh/force 1.183 Step Time 7430000 14860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33303e+03 2.34351e+04 1.68875e+04 1.68121e+02 2.89382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34139e+04 -2.06752e+03 -1.48612e+05 5.71838e+02 -1.35804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41825e+04 -8.16211e+04 1.54998e+05 2.98300e+02 2.87014e+02 Constr. rmsd 3.00740e-06 DD step 7434999 vol min/aver 0.407 load imb.: force 5.2% pme mesh/force 1.359 Step Time 7435000 14870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46313e+03 2.40459e+04 1.70467e+04 2.08990e+02 2.97375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36149e+04 -2.43386e+03 -1.47747e+05 5.69428e+02 -1.34488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57434e+04 -7.87447e+04 1.55402e+05 3.06893e+02 3.97519e+02 Constr. rmsd 3.33543e-06 DD step 7439999 vol min/aver 0.423 load imb.: force 6.1% pme mesh/force 1.236 Step Time 7440000 14880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46259e+03 2.40168e+04 1.69967e+04 2.01293e+02 2.84695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35712e+04 -2.31240e+03 -1.48226e+05 5.87372e+02 -1.34998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59014e+04 -7.90969e+04 1.55251e+05 3.07763e+02 -1.26185e+02 Constr. rmsd 3.32828e-06 DD step 7444999 vol min/aver 0.396 load imb.: force 6.1% pme mesh/force 1.268 Step Time 7445000 14890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28590e+03 2.39691e+04 1.68495e+04 1.96628e+02 2.86197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33692e+04 -2.14295e+03 -1.48731e+05 5.73822e+02 -1.35506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49277e+04 -8.05786e+04 1.55381e+05 3.02402e+02 -1.34485e+02 Constr. rmsd 3.20273e-06 DD step 7449999 vol min/aver 0.399 load imb.: force 8.4% pme mesh/force 1.227 Step Time 7450000 14900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43088e+03 2.36705e+04 1.67714e+04 1.92233e+02 2.94789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31790e+04 -1.98360e+03 -1.49506e+05 5.66349e+02 -1.36090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54216e+04 -8.06680e+04 1.55898e+05 3.05121e+02 3.02361e+02 Constr. rmsd 3.21765e-06 DD step 7454999 vol min/aver 0.396 load imb.: force 6.9% pme mesh/force 1.183 Step Time 7455000 14910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24754e+03 2.37524e+04 1.70129e+04 1.68704e+02 2.77629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32539e+04 -2.51412e+03 -1.48126e+05 5.96188e+02 -1.35340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47548e+04 -8.05856e+04 1.55856e+05 3.01450e+02 -1.29120e+02 Constr. rmsd 3.07048e-06 DD step 7459999 vol min/aver 0.433 load imb.: force 6.5% pme mesh/force 1.237 Step Time 7460000 14920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48975e+03 2.39560e+04 1.70107e+04 1.44665e+02 2.82687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36500e+04 -2.77660e+03 -1.48248e+05 5.46647e+02 -1.35700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53311e+04 -8.03693e+04 1.56112e+05 3.04624e+02 -2.79832e+00 Constr. rmsd 3.15122e-06 DD step 7464999 vol min/aver 0.428 load imb.: force 7.3% pme mesh/force 1.223 Step Time 7465000 14930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39441e+03 2.40924e+04 1.70171e+04 1.89756e+02 2.88702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32513e+04 -1.76202e+03 -1.48976e+05 5.95290e+02 -1.34814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51762e+04 -7.96373e+04 1.56241e+05 3.03771e+02 1.02722e+02 Constr. rmsd 3.25517e-06 DD step 7469999 vol min/aver 0.442 load imb.: force 6.9% pme mesh/force 1.448 Step Time 7470000 14940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39866e+03 2.42569e+04 1.69610e+04 1.96047e+02 2.72174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37452e+04 -2.49231e+03 -1.47985e+05 5.60020e+02 -1.35128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54751e+04 -7.96528e+04 1.56354e+05 3.05416e+02 -2.49485e+02 Constr. rmsd 3.13754e-06 DD step 7474999 vol min/aver 0.329 load imb.: force 7.0% pme mesh/force 1.230 Step Time 7475000 14950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45995e+03 2.41888e+04 1.69625e+04 1.61086e+02 2.89403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29816e+04 -2.79809e+03 -1.47911e+05 5.69603e+02 -1.34454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50509e+04 -7.94035e+04 1.56503e+05 3.03081e+02 -6.12679e+01 Constr. rmsd 3.25869e-06 DD step 7479999 vol min/aver 0.332 load imb.: force 5.5% pme mesh/force 1.278 Step Time 7480000 14960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34445e+03 2.39089e+04 1.70100e+04 1.72288e+02 2.83691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36783e+04 -2.11208e+03 -1.48250e+05 5.23470e+02 -1.35244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47648e+04 -8.04795e+04 1.56504e+05 3.01506e+02 3.38732e+02 Constr. rmsd 3.27365e-06 DD step 7484999 vol min/aver 0.363 load imb.: force 5.9% pme mesh/force 1.217 Step Time 7485000 14970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27239e+03 2.38434e+04 1.72144e+04 1.74872e+02 3.01210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35338e+04 -1.93098e+03 -1.49009e+05 5.88833e+02 -1.35368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52411e+04 -8.01270e+04 1.56783e+05 3.04128e+02 1.39657e+02 Constr. rmsd 3.09557e-06 DD step 7489999 vol min/aver 0.310 load imb.: force 7.9% pme mesh/force 1.187 Step Time 7490000 14980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42523e+03 2.39033e+04 1.68117e+04 1.29703e+02 2.81542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39921e+04 -2.51981e+03 -1.47583e+05 5.89765e+02 -1.35420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51097e+04 -8.03104e+04 1.56962e+05 3.03404e+02 9.15877e+01 Constr. rmsd 3.13320e-06 DD step 7494999 vol min/aver 0.367 load imb.: force 5.3% pme mesh/force 1.197 Step Time 7495000 14990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24664e+03 2.37626e+04 1.69620e+04 1.55845e+02 2.76978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34781e+04 -1.60179e+03 -1.49540e+05 5.82339e+02 -1.36141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48676e+04 -8.12733e+04 1.57011e+05 3.02071e+02 4.29428e+02 Constr. rmsd 3.05839e-06 DD step 7499999 vol min/aver 0.380 load imb.: force 6.2% pme mesh/force 1.238 Step Time 7500000 15000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42190e+03 2.41644e+04 1.71042e+04 1.84369e+02 2.80975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39756e+04 -2.23176e+03 -1.47900e+05 6.01438e+02 -1.34822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54160e+04 -7.94055e+04 1.57282e+05 3.05091e+02 -4.09763e+02 Constr. rmsd 3.34575e-06 DD step 7504999 vol min/aver 0.330 load imb.: force 6.1% pme mesh/force 1.484 Step Time 7505000 15010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33135e+03 2.42536e+04 1.69256e+04 1.68775e+02 2.92850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35119e+04 -2.61084e+03 -1.47644e+05 6.15031e+02 -1.34544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52607e+04 -7.92834e+04 1.57358e+05 3.04236e+02 2.48892e+02 Constr. rmsd 3.20758e-06 DD step 7509999 vol min/aver 0.341 load imb.: force 6.9% pme mesh/force 1.280 Step Time 7510000 15020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19694e+03 2.38442e+04 1.68827e+04 1.62753e+02 2.91390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31358e+04 -2.30303e+03 -1.48299e+05 6.03587e+02 -1.35133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58026e+04 -7.93308e+04 1.57375e+05 3.07219e+02 -3.17014e+01 Constr. rmsd 3.26909e-06 DD step 7514999 vol min/aver 0.339 load imb.: force 5.8% pme mesh/force 1.246 Step Time 7515000 15030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45371e+03 2.41147e+04 1.69785e+04 1.66970e+02 2.84663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37932e+04 -2.63064e+03 -1.47958e+05 5.78996e+02 -1.35242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49893e+04 -8.02531e+04 1.57912e+05 3.02742e+02 -4.14378e+02 Constr. rmsd 3.04900e-06 DD step 7519999 vol min/aver 0.410 load imb.: force 7.9% pme mesh/force 1.237 Step Time 7520000 15040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34468e+03 2.38121e+04 1.68704e+04 1.63842e+02 2.84498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37568e+04 -2.56431e+03 -1.48009e+05 5.79915e+02 -1.35714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55166e+04 -8.01979e+04 1.57839e+05 3.05645e+02 -8.54018e+01 Constr. rmsd 3.18831e-06 DD step 7524999 vol min/aver 0.360 load imb.: force 7.2% pme mesh/force 1.233 Step Time 7525000 15050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60749e+03 2.39967e+04 1.68806e+04 1.57714e+02 2.82110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38542e+04 -1.20953e+03 -1.48756e+05 5.69016e+02 -1.34787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57465e+04 -7.90406e+04 1.57962e+05 3.06910e+02 3.81128e+02 Constr. rmsd 3.29750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7529999 vol min/aver 0.297! load imb.: force 7.7% pme mesh/force 1.231 Step Time 7530000 15060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47878e+03 2.40038e+04 1.70893e+04 1.68788e+02 2.81030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36767e+04 -1.75736e+03 -1.49220e+05 5.87695e+02 -1.35515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50438e+04 -8.04715e+04 1.58253e+05 3.03042e+02 7.23358e+01 Constr. rmsd 3.12637e-06 DD step 7534999 vol min/aver 0.322 load imb.: force 7.5% pme mesh/force 1.212 Step Time 7535000 15070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20854e+03 2.41167e+04 1.68268e+04 1.79222e+02 2.76300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36352e+04 -2.32527e+03 -1.48295e+05 5.62077e+02 -1.35599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54489e+04 -8.01505e+04 1.58355e+05 3.05272e+02 2.31209e+02 Constr. rmsd 3.33129e-06 DD step 7539999 vol min/aver 0.333 load imb.: force 6.3% pme mesh/force 1.200 Step Time 7540000 15080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35853e+03 2.39910e+04 1.70646e+04 1.48675e+02 2.89967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34473e+04 -1.92187e+03 -1.48727e+05 5.62284e+02 -1.35072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42919e+04 -8.07798e+04 1.58616e+05 2.98902e+02 1.90051e+02 Constr. rmsd 3.01426e-06 DD step 7544999 vol min/aver 0.323 load imb.: force 6.6% pme mesh/force 1.293 Step Time 7545000 15090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24164e+03 2.39060e+04 1.71231e+04 1.51071e+02 2.79543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35621e+04 -2.31883e+03 -1.48194e+05 5.54727e+02 -1.35303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53645e+04 -7.99387e+04 1.58626e+05 3.04807e+02 -2.64870e+01 Constr. rmsd 3.34075e-06 DD step 7549999 vol min/aver 0.310 load imb.: force 7.3% pme mesh/force 1.235 Step Time 7550000 15100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33200e+03 2.39580e+04 1.69544e+04 1.78737e+02 2.82704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34349e+04 -2.39213e+03 -1.48584e+05 5.67809e+02 -1.35593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52349e+04 -8.03585e+04 1.58824e+05 3.04094e+02 -9.13841e+01 Constr. rmsd 3.22838e-06 DD step 7554999 vol min/aver 0.301 load imb.: force 7.6% pme mesh/force 1.208 Step Time 7555000 15110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33846e+03 2.38712e+04 1.70242e+04 1.54582e+02 2.85363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34420e+04 -2.43999e+03 -1.48079e+05 5.93643e+02 -1.35125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47803e+04 -8.03446e+04 1.58954e+05 3.01591e+02 -2.06248e+01 Constr. rmsd 3.16154e-06 DD step 7559999 vol min/aver 0.404 load imb.: force 4.7% pme mesh/force 1.235 Step Time 7560000 15120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39500e+03 2.39033e+04 1.69196e+04 1.68603e+02 2.72816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32213e+04 -2.01715e+03 -1.48654e+05 5.98489e+02 -1.35179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54775e+04 -7.97015e+04 1.59243e+05 3.05429e+02 -6.81686e+02 Constr. rmsd 3.19585e-06 DD step 7564999 vol min/aver 0.302 load imb.: force 4.4% pme mesh/force 1.227 Step Time 7565000 15130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34256e+03 2.39782e+04 1.69864e+04 1.88000e+02 2.84330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37686e+04 -2.06059e+03 -1.47650e+05 5.79939e+02 -1.34560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62835e+04 -7.82770e+04 1.59217e+05 3.09867e+02 -2.02351e+01 Constr. rmsd 3.50395e-06 DD step 7569999 vol min/aver 0.310 load imb.: force 9.0% pme mesh/force 1.218 Step Time 7570000 15140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40574e+03 2.39889e+04 1.68045e+04 1.64296e+02 2.79147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34230e+04 -2.29129e+03 -1.48859e+05 5.52044e+02 -1.35866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51109e+04 -8.07553e+04 1.59508e+05 3.03411e+02 2.19660e+00 Constr. rmsd 3.07091e-06 DD step 7574999 vol min/aver 0.312 load imb.: force 5.5% pme mesh/force 1.239 Step Time 7575000 15150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43723e+03 2.38502e+04 1.66110e+04 1.95340e+02 2.82839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33690e+04 -2.35839e+03 -1.48201e+05 5.86473e+02 -1.35419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52055e+04 -8.02138e+04 1.59467e+05 3.03932e+02 -4.93553e+01 Constr. rmsd 3.09469e-06 DD step 7579999 vol min/aver 0.318 load imb.: force 17.3% pme mesh/force 1.188 Step Time 7580000 15160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35900e+03 2.39271e+04 1.69146e+04 1.64482e+02 2.77595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37048e+04 -1.75668e+03 -1.48098e+05 5.91042e+02 -1.34827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52946e+04 -7.95323e+04 1.59555e+05 3.04423e+02 1.58093e+02 Constr. rmsd 3.18777e-06 DD step 7584999 vol min/aver 0.344 load imb.: force 10.2% pme mesh/force 1.188 Step Time 7585000 15170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36946e+03 2.42456e+04 1.68485e+04 1.67208e+02 2.89133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37994e+04 -2.11753e+03 -1.47649e+05 6.11934e+02 -1.34432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56227e+04 -7.88096e+04 1.59778e+05 3.06229e+02 2.55446e+02 Constr. rmsd 3.19218e-06 DD step 7589999 vol min/aver 0.314 load imb.: force 6.1% pme mesh/force 1.203 Step Time 7590000 15180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48131e+03 2.42514e+04 1.68897e+04 1.67870e+02 2.68420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37442e+04 -2.39598e+03 -1.47989e+05 5.96701e+02 -1.35058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47285e+04 -8.03291e+04 1.60162e+05 3.01306e+02 -6.75055e+02 Constr. rmsd 3.20281e-06 DD step 7594999 vol min/aver 0.327 load imb.: force 10.7% pme mesh/force 1.240 Step Time 7595000 15190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24815e+03 2.41684e+04 1.68260e+04 1.57915e+02 2.83380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37263e+04 -2.96072e+03 -1.47114e+05 5.83558e+02 -1.34983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45105e+04 -8.04727e+04 1.60177e+05 3.00105e+02 1.39849e+02 Constr. rmsd 3.10145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7599999 vol min/aver 0.284! load imb.: force 9.1% pme mesh/force 1.218 Step Time 7600000 15200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34862e+03 2.42960e+04 1.67618e+04 1.86543e+02 2.85616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34072e+04 -2.53976e+03 -1.47945e+05 5.88541e+02 -1.34854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54352e+04 -7.94187e+04 1.60389e+05 3.05196e+02 -1.36196e+02 Constr. rmsd 3.16860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7604999 vol min/aver 0.282! load imb.: force 6.9% pme mesh/force 1.183 Step Time 7605000 15210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31473e+03 2.38112e+04 1.68811e+04 1.49905e+02 2.79883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37930e+04 -2.05066e+03 -1.48790e+05 5.65099e+02 -1.36112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50147e+04 -8.10977e+04 1.60680e+05 3.02882e+02 -1.18406e+02 Constr. rmsd 3.15486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7609999 vol min/aver 0.283! load imb.: force 6.4% pme mesh/force 1.240 Step Time 7610000 15220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28699e+03 2.38646e+04 1.69757e+04 1.68863e+02 2.82440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36713e+04 -2.29523e+03 -1.48892e+05 5.76345e+02 -1.36162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48739e+04 -8.12879e+04 1.60776e+05 3.02106e+02 1.24917e+02 Constr. rmsd 3.14084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7614999 vol min/aver 0.277! load imb.: force 8.8% pme mesh/force 1.213 Step Time 7615000 15230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29153e+03 2.37182e+04 1.70506e+04 1.45767e+02 2.83247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39268e+04 -2.43025e+03 -1.47920e+05 5.45948e+02 -1.35693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44570e+04 -8.12356e+04 1.60737e+05 2.99811e+02 -1.35428e+02 Constr. rmsd 3.11509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7619999 vol min/aver 0.294! load imb.: force 7.1% pme mesh/force 1.169 Step Time 7620000 15240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30584e+03 2.42192e+04 1.69813e+04 1.57097e+02 2.86272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37221e+04 -2.44123e+03 -1.48392e+05 5.74141e+02 -1.35455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43529e+04 -8.11021e+04 1.61110e+05 2.99238e+02 2.71933e+01 Constr. rmsd 3.27819e-06 DD step 7624999 vol min/aver 0.300 load imb.: force 6.6% pme mesh/force 1.256 Step Time 7625000 15250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22660e+03 2.41305e+04 1.70098e+04 1.45683e+02 2.76279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38774e+04 -3.07119e+03 -1.47545e+05 5.53267e+02 -1.35665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55307e+04 -8.01341e+04 1.61404e+05 3.05722e+02 2.17685e+01 Constr. rmsd 3.10820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7629999 vol min/aver 0.314! load imb.: force 6.5% pme mesh/force 1.223 Step Time 7630000 15260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61431e+03 2.40914e+04 1.71742e+04 1.43735e+02 2.72721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38211e+04 -2.28733e+03 -1.49082e+05 5.93672e+02 -1.35846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52103e+04 -8.06356e+04 1.61539e+05 3.03959e+02 -2.32725e+02 Constr. rmsd 3.23273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7634999 vol min/aver 0.287! load imb.: force 8.4% pme mesh/force 1.260 Step Time 7635000 15270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42940e+03 2.36472e+04 1.71795e+04 1.55350e+02 2.70215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39597e+04 -1.75240e+03 -1.48967e+05 5.61010e+02 -1.36005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43193e+04 -8.16853e+04 1.61580e+05 2.99053e+02 -2.30694e+02 Constr. rmsd 3.26364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7639999 vol min/aver 0.290! load imb.: force 6.0% pme mesh/force 1.223 Step Time 7640000 15280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28633e+03 2.41737e+04 1.72563e+04 1.78388e+02 2.89997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41016e+04 -2.51470e+03 -1.47701e+05 5.38843e+02 -1.34984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53902e+04 -7.95934e+04 1.61579e+05 3.04948e+02 -3.51077e+02 Constr. rmsd 3.31161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7644999 vol min/aver 0.279! load imb.: force 6.6% pme mesh/force 1.181 Step Time 7645000 15290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39766e+03 2.39689e+04 1.69149e+04 1.49843e+02 2.86064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36064e+04 -2.07352e+03 -1.48507e+05 5.69652e+02 -1.35325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50872e+04 -8.02379e+04 1.61855e+05 3.03281e+02 6.74350e+01 Constr. rmsd 3.11464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7649999 vol min/aver 0.289! load imb.: force 7.3% pme mesh/force 1.202 Step Time 7650000 15300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29507e+03 2.39037e+04 1.69623e+04 1.50190e+02 2.82821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37660e+04 -2.26511e+03 -1.48145e+05 6.03404e+02 -1.35433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43275e+04 -8.11054e+04 1.62036e+05 2.99098e+02 -3.31960e+02 Constr. rmsd 3.07494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7654999 vol min/aver 0.292! load imb.: force 8.1% pme mesh/force 1.169 Step Time 7655000 15310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47430e+03 2.35869e+04 1.69689e+04 1.52204e+02 2.75988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38274e+04 -1.82870e+03 -1.49315e+05 6.15326e+02 -1.36413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49298e+04 -8.14834e+04 1.62214e+05 3.02414e+02 1.24360e+02 Constr. rmsd 3.23811e-06 DD step 7659999 vol min/aver 0.300 load imb.: force 7.0% pme mesh/force 1.215 Step Time 7660000 15320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44943e+03 2.38074e+04 1.69260e+04 1.77425e+02 2.77384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33452e+04 -2.36685e+03 -1.48497e+05 5.85046e+02 -1.35489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44962e+04 -8.09933e+04 1.62227e+05 3.00027e+02 3.32005e+01 Constr. rmsd 3.22725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7664999 vol min/aver 0.289! load imb.: force 6.1% pme mesh/force 1.187 Step Time 7665000 15330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38869e+03 2.41031e+04 1.70362e+04 1.71050e+02 2.88277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35224e+04 -2.50184e+03 -1.48865e+05 5.59229e+02 -1.35748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50276e+04 -8.07202e+04 1.62612e+05 3.02952e+02 1.44252e+02 Constr. rmsd 3.23751e-06 DD step 7669999 vol min/aver 0.303 load imb.: force 8.1% pme mesh/force 1.147 Step Time 7670000 15340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39252e+03 2.36743e+04 1.68592e+04 2.10089e+02 2.69295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37296e+04 -1.72631e+03 -1.49326e+05 5.54946e+02 -1.36398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55924e+04 -8.08055e+04 1.62588e+05 3.06062e+02 4.42691e+02 Constr. rmsd 3.29749e-06 DD step 7674999 vol min/aver 0.301 load imb.: force 6.9% pme mesh/force 1.258 Step Time 7675000 15350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40590e+03 2.38918e+04 1.68849e+04 1.79022e+02 2.76642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34256e+04 -2.22253e+03 -1.49387e+05 5.85313e+02 -1.36322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46275e+04 -8.16943e+04 1.63008e+05 3.00750e+02 -5.85096e+01 Constr. rmsd 3.21415e-06 DD step 7679999 vol min/aver 0.283 load imb.: force 8.1% pme mesh/force 1.227 Step Time 7680000 15360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37392e+03 2.38109e+04 1.69537e+04 1.54996e+02 2.82786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32595e+04 -2.68081e+03 -1.48438e+05 5.56334e+02 -1.35701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55970e+04 -8.01038e+04 1.63032e+05 3.06087e+02 2.93689e+02 Constr. rmsd 3.20829e-06 DD step 7684999 vol min/aver 0.302 load imb.: force 6.5% pme mesh/force 1.189 Step Time 7685000 15370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27888e+03 2.37501e+04 1.70466e+04 1.34178e+02 2.93591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35263e+04 -2.33850e+03 -1.49020e+05 5.86155e+02 -1.36153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51736e+04 -8.09795e+04 1.63007e+05 3.03756e+02 1.99150e+01 Constr. rmsd 3.11889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7689999 vol min/aver 0.287! load imb.: force 10.5% pme mesh/force 1.217 Step Time 7690000 15380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45922e+03 2.35651e+04 1.70150e+04 2.09233e+02 2.89967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36456e+04 -1.84345e+03 -1.49252e+05 5.90530e+02 -1.36002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48184e+04 -8.11840e+04 1.63370e+05 3.01801e+02 1.53749e+01 Constr. rmsd 3.07213e-06 DD step 7694999 vol min/aver 0.310 load imb.: force 4.8% pme mesh/force 1.221 Step Time 7695000 15390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43105e+03 2.39015e+04 1.68201e+04 1.98343e+02 2.77395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36124e+04 -2.09839e+03 -1.47999e+05 6.03659e+02 -1.34981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46585e+04 -8.03223e+04 1.63383e+05 3.00920e+02 1.03637e+02 Constr. rmsd 3.17546e-06 DD step 7699999 vol min/aver 0.351 load imb.: force 7.8% pme mesh/force 1.213 Step Time 7700000 15400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42688e+03 2.37112e+04 1.69856e+04 1.84303e+02 2.78858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40140e+04 -2.08828e+03 -1.48872e+05 5.61433e+02 -1.36316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48643e+04 -8.14522e+04 1.63467e+05 3.02053e+02 3.51187e+02 Constr. rmsd 3.15064e-06 DD step 7704999 vol min/aver 0.332 load imb.: force 6.4% pme mesh/force 1.306 Step Time 7705000 15410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40805e+03 2.37036e+04 1.71425e+04 1.88102e+02 2.81095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37279e+04 -2.23004e+03 -1.48568e+05 5.76436e+02 -1.35696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51696e+04 -8.05268e+04 1.63732e+05 3.03734e+02 -2.51644e+02 Constr. rmsd 3.15341e-06 DD step 7709999 vol min/aver 0.308 load imb.: force 9.8% pme mesh/force 1.427 Step Time 7710000 15420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36415e+03 2.41870e+04 1.70800e+04 1.57134e+02 2.83255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42055e+04 -3.21162e+03 -1.46777e+05 6.15619e+02 -1.34958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48853e+04 -8.00725e+04 1.63886e+05 3.02169e+02 -3.61013e+02 Constr. rmsd 3.36455e-06 DD step 7714999 vol min/aver 0.332 load imb.: force 8.0% pme mesh/force 1.344 Step Time 7715000 15430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20649e+03 2.41762e+04 1.71033e+04 1.78376e+02 2.77283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41141e+04 -2.80305e+03 -1.48041e+05 5.67608e+02 -1.35953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46739e+04 -8.12790e+04 1.64156e+05 3.01005e+02 4.25190e+02 Constr. rmsd 3.05190e-06 DD step 7719999 vol min/aver 0.303 load imb.: force 5.7% pme mesh/force 1.223 Step Time 7720000 15440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35200e+03 2.37734e+04 1.73042e+04 1.60485e+02 2.92235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38433e+04 -2.89552e+03 -1.47816e+05 6.15208e+02 -1.35428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52021e+04 -8.02255e+04 1.64324e+05 3.03913e+02 2.65240e+02 Constr. rmsd 3.13317e-06 DD step 7724999 vol min/aver 0.307 load imb.: force 6.3% pme mesh/force 1.236 Step Time 7725000 15450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59814e+03 2.39026e+04 1.71183e+04 2.02841e+02 2.96280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34528e+04 -3.02439e+03 -1.47568e+05 6.05117e+02 -1.34656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56550e+04 -7.90010e+04 1.64468e+05 3.06406e+02 -7.94011e+01 Constr. rmsd 3.05998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7729999 vol min/aver 0.294! load imb.: force 8.6% pme mesh/force 1.225 Step Time 7730000 15460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49275e+03 2.38141e+04 1.71214e+04 1.36484e+02 2.85120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37755e+04 -2.39613e+03 -1.48113e+05 6.17999e+02 -1.35250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52082e+04 -8.00422e+04 1.64734e+05 3.03947e+02 1.82666e+02 Constr. rmsd 3.30133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7734999 vol min/aver 0.292! load imb.: force 8.8% pme mesh/force 1.268 Step Time 7735000 15470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55824e+03 2.42094e+04 1.69064e+04 1.51427e+02 2.78552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35198e+04 -2.23038e+03 -1.48727e+05 5.63654e+02 -1.35303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53904e+04 -7.99121e+04 1.64749e+05 3.04950e+02 -8.48205e+01 Constr. rmsd 3.20344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7739999 vol min/aver 0.307! load imb.: force 7.5% pme mesh/force 1.231 Step Time 7740000 15480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38803e+03 2.41471e+04 1.69862e+04 1.52519e+02 2.91866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33739e+04 -2.67869e+03 -1.48169e+05 5.96709e+02 -1.35033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51771e+04 -7.98556e+04 1.64832e+05 3.03775e+02 1.72583e+01 Constr. rmsd 3.31870e-06 DD step 7744999 vol min/aver 0.330 load imb.: force 8.5% pme mesh/force 1.315 Step Time 7745000 15490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39930e+03 2.40931e+04 1.67474e+04 1.72342e+02 2.74919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35917e+04 -1.70503e+03 -1.49724e+05 6.41014e+02 -1.36218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50574e+04 -8.11609e+04 1.65084e+05 3.03117e+02 7.91730e+01 Constr. rmsd 3.13047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7749999 vol min/aver 0.293! load imb.: force 6.2% pme mesh/force 1.187 Step Time 7750000 15500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49682e+03 2.40069e+04 1.70027e+04 1.75904e+02 2.88237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35622e+04 -2.18146e+03 -1.48480e+05 5.69626e+02 -1.35089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49591e+04 -8.01302e+04 1.65087e+05 3.02575e+02 2.50609e+01 Constr. rmsd 3.17311e-06 DD step 7754999 vol min/aver 0.291 load imb.: force 5.8% pme mesh/force 1.171 Step Time 7755000 15510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23971e+03 2.39360e+04 1.69394e+04 1.68414e+02 2.96299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30534e+04 -2.22491e+03 -1.48581e+05 6.02225e+02 -1.35011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48962e+04 -8.01146e+04 1.65269e+05 3.02229e+02 3.14159e+02 Constr. rmsd 3.11787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7759999 vol min/aver 0.282! load imb.: force 9.2% pme mesh/force 1.266 Step Time 7760000 15520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39958e+03 2.37714e+04 1.69996e+04 1.79415e+02 2.80404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37295e+04 -2.53250e+03 -1.48373e+05 5.27814e+02 -1.35953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52447e+04 -8.07082e+04 1.65437e+05 3.04148e+02 4.06369e+01 Constr. rmsd 3.27429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7764999 vol min/aver 0.284! load imb.: force 6.6% pme mesh/force 1.273 Step Time 7765000 15530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50627e+03 2.40625e+04 1.68419e+04 1.90422e+02 2.78959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35889e+04 -2.68706e+03 -1.48497e+05 5.93875e+02 -1.35788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50436e+04 -8.07444e+04 1.65665e+05 3.03040e+02 -4.40281e+02 Constr. rmsd 3.13511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7769999 vol min/aver 0.280! load imb.: force 9.7% pme mesh/force 1.174 Step Time 7770000 15540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41507e+03 2.38131e+04 1.70131e+04 2.01041e+02 2.82587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37669e+04 -2.22229e+03 -1.49052e+05 5.76818e+02 -1.36196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45933e+04 -8.16028e+04 1.65686e+05 3.00561e+02 2.72369e+02 Constr. rmsd 3.10117e-06 DD step 7774999 vol min/aver 0.289 load imb.: force 6.1% pme mesh/force 1.212 Step Time 7775000 15550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64898e+03 2.40598e+04 1.68416e+04 2.00078e+02 2.75702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37240e+04 -2.19527e+03 -1.47424e+05 5.99429e+02 -1.34236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57547e+04 -7.84815e+04 1.65741e+05 3.06955e+02 1.14272e+02 Constr. rmsd 3.15879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7779999 vol min/aver 0.277! load imb.: force 6.9% pme mesh/force 1.261 Step Time 7780000 15560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29144e+03 2.35212e+04 1.69644e+04 1.42415e+02 2.85935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34622e+04 -2.23619e+03 -1.48574e+05 5.96560e+02 -1.35897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53881e+04 -8.05094e+04 1.65836e+05 3.04937e+02 1.76458e+02 Constr. rmsd 3.19090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7784999 vol min/aver 0.288! load imb.: force 6.0% pme mesh/force 1.188 Step Time 7785000 15570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29750e+03 2.43009e+04 1.69201e+04 1.70447e+02 2.83262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39689e+04 -2.52940e+03 -1.47169e+05 5.80738e+02 -1.34565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54814e+04 -7.90834e+04 1.66184e+05 3.05451e+02 3.00428e+02 Constr. rmsd 3.07375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7789999 vol min/aver 0.286! load imb.: force 7.4% pme mesh/force 1.208 Step Time 7790000 15580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51233e+03 2.41256e+04 1.69697e+04 1.59230e+02 2.85357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38990e+04 -2.50534e+03 -1.47476e+05 5.47780e+02 -1.34712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50871e+04 -7.96247e+04 1.66406e+05 3.03280e+02 2.36795e+02 Constr. rmsd 3.18973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7794999 vol min/aver 0.299! load imb.: force 7.7% pme mesh/force 1.198 Step Time 7795000 15590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47202e+03 2.43590e+04 1.68422e+04 1.91141e+02 2.83869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36053e+04 -3.06160e+03 -1.46926e+05 5.83673e+02 -1.34306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47295e+04 -7.95768e+04 1.66571e+05 3.01312e+02 2.94684e+01 Constr. rmsd 3.22760e-06 DD step 7799999 vol min/aver 0.307 load imb.: force 5.6% pme mesh/force 1.440 Step Time 7800000 15600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40426e+03 2.38192e+04 1.70884e+04 1.98692e+02 2.75566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37971e+04 -1.99007e+03 -1.47703e+05 5.83872e+02 -1.34640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51147e+04 -7.95254e+04 1.66661e+05 3.03432e+02 1.37899e+02 Constr. rmsd 3.20298e-06 DD step 7804999 vol min/aver 0.311 load imb.: force 6.8% pme mesh/force 1.254 Step Time 7805000 15610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33413e+03 2.39795e+04 1.69926e+04 2.08930e+02 2.83170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33241e+04 -1.69231e+03 -1.49581e+05 5.71475e+02 -1.35680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52406e+04 -8.04390e+04 1.66697e+05 3.04125e+02 -4.96080e+01 Constr. rmsd 3.43968e-06 DD step 7809999 vol min/aver 0.286 load imb.: force 6.6% pme mesh/force 1.343 Step Time 7810000 15620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41097e+03 2.41302e+04 1.69379e+04 1.79236e+02 2.80041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38142e+04 -2.02059e+03 -1.47937e+05 5.96945e+02 -1.34716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42952e+04 -8.04205e+04 1.67047e+05 2.98920e+02 3.43624e+02 Constr. rmsd 3.25881e-06 DD step 7814999 vol min/aver 0.350 load imb.: force 11.4% pme mesh/force 1.182 Step Time 7815000 15630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17513e+03 2.38436e+04 1.67353e+04 1.54460e+02 2.82329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34861e+04 -1.65837e+03 -1.49187e+05 5.90282e+02 -1.36009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51532e+04 -8.08562e+04 1.67009e+05 3.03644e+02 2.60296e+01 Constr. rmsd 3.18904e-06 DD step 7819999 vol min/aver 0.350 load imb.: force 6.0% pme mesh/force 1.231 Step Time 7820000 15640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38356e+03 2.38568e+04 1.69508e+04 1.81861e+02 2.81452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38176e+04 -2.40269e+03 -1.48060e+05 6.06249e+02 -1.35487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51388e+04 -8.03477e+04 1.67174e+05 3.03565e+02 -3.66830e+02 Constr. rmsd 3.21384e-06 DD step 7824999 vol min/aver 0.309 load imb.: force 5.1% pme mesh/force 1.190 Step Time 7825000 15650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42104e+03 2.41087e+04 1.68757e+04 1.80671e+02 2.85038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37285e+04 -1.22351e+03 -1.48775e+05 6.12921e+02 -1.34677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47888e+04 -7.98885e+04 1.67451e+05 3.01638e+02 8.66385e+01 Constr. rmsd 3.17228e-06 DD step 7829999 vol min/aver 0.344 load imb.: force 8.3% pme mesh/force 1.213 Step Time 7830000 15660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33814e+03 2.36439e+04 1.69261e+04 1.78869e+02 2.82587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33414e+04 -1.52107e+03 -1.49163e+05 5.97266e+02 -1.35515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57557e+04 -7.97593e+04 1.67459e+05 3.06961e+02 1.77899e+01 Constr. rmsd 3.15161e-06 DD step 7834999 vol min/aver 0.319 load imb.: force 5.8% pme mesh/force 1.322 Step Time 7835000 15670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49527e+03 2.34998e+04 1.71459e+04 1.65619e+02 2.85973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34935e+04 -2.46784e+03 -1.47478e+05 5.84430e+02 -1.34688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55145e+04 -7.91740e+04 1.67490e+05 3.05633e+02 -3.43919e+02 Constr. rmsd 3.11388e-06 DD step 7839999 vol min/aver 0.309 load imb.: force 8.6% pme mesh/force 1.270 Step Time 7840000 15680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38509e+03 2.34738e+04 1.69213e+04 1.70435e+02 2.95971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36476e+04 -2.16430e+03 -1.48337e+05 5.91661e+02 -1.35647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45712e+04 -8.10760e+04 1.67850e+05 3.00440e+02 6.23123e+01 Constr. rmsd 3.24824e-06 DD step 7844999 vol min/aver 0.317 load imb.: force 8.8% pme mesh/force 1.258 Step Time 7845000 15690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66089e+03 2.42455e+04 1.68347e+04 1.81428e+02 2.78782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38370e+04 -2.12119e+03 -1.48338e+05 6.01388e+02 -1.34984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46949e+04 -8.02896e+04 1.68174e+05 3.01121e+02 -4.45236e+02 Constr. rmsd 3.15442e-06 DD step 7849999 vol min/aver 0.312 load imb.: force 6.9% pme mesh/force 1.179 Step Time 7850000 15700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48839e+03 2.41456e+04 1.70354e+04 1.65367e+02 2.80563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40370e+04 -3.42412e+03 -1.46670e+05 5.92073e+02 -1.34899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53535e+04 -7.95451e+04 1.68339e+05 3.04747e+02 7.44049e+01 Constr. rmsd 3.28785e-06 DD step 7854999 vol min/aver 0.304 load imb.: force 7.0% pme mesh/force 1.201 Step Time 7855000 15710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51844e+03 2.38998e+04 1.70145e+04 2.12813e+02 2.80463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38237e+04 -2.27224e+03 -1.47842e+05 6.21155e+02 -1.34866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49251e+04 -7.99411e+04 1.68377e+05 3.02388e+02 -3.32763e+02 Constr. rmsd 3.29939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7859999 vol min/aver 0.287! load imb.: force 6.2% pme mesh/force 1.245 Step Time 7860000 15720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39837e+03 2.38299e+04 1.69439e+04 1.64161e+02 2.77643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38313e+04 -2.32443e+03 -1.48195e+05 6.05082e+02 -1.35633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51076e+04 -8.05258e+04 1.68787e+05 3.03393e+02 1.51234e+02 Constr. rmsd 3.19738e-06 DD step 7864999 vol min/aver 0.318 load imb.: force 11.0% pme mesh/force 1.144 Step Time 7865000 15730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44227e+03 2.41592e+04 1.68873e+04 1.98908e+02 2.76675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38088e+04 -2.42037e+03 -1.48312e+05 6.13593e+02 -1.35473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61395e+04 -7.93338e+04 1.68773e+05 3.09074e+02 1.13507e+02 Constr. rmsd 3.15557e-06 DD step 7869999 vol min/aver 0.321 load imb.: force 8.0% pme mesh/force 1.258 Step Time 7870000 15740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24553e+03 2.38045e+04 1.68305e+04 1.74888e+02 2.88733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33891e+04 -2.10766e+03 -1.48986e+05 5.99136e+02 -1.35940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47834e+04 -8.11571e+04 1.68980e+05 3.01608e+02 4.42746e+02 Constr. rmsd 3.24018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7874999 vol min/aver 0.284! load imb.: force 5.3% pme mesh/force 1.352 Step Time 7875000 15750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28466e+03 2.38605e+04 1.69417e+04 1.80978e+02 2.86347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32945e+04 -2.39747e+03 -1.49211e+05 5.92462e+02 -1.36179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40821e+04 -8.20966e+04 1.69241e+05 2.97747e+02 -1.83916e+02 Constr. rmsd 3.19099e-06 DD step 7879999 vol min/aver 0.306 load imb.: force 6.3% pme mesh/force 1.199 Step Time 7880000 15760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38508e+03 2.39032e+04 1.68256e+04 1.58365e+02 2.84352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34065e+04 -3.01194e+03 -1.48353e+05 5.78108e+02 -1.36077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50394e+04 -8.10378e+04 1.69341e+05 3.03017e+02 -2.40798e+02 Constr. rmsd 3.19849e-06 DD step 7884999 vol min/aver 0.314 load imb.: force 6.9% pme mesh/force 1.192 Step Time 7885000 15770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36250e+03 2.36933e+04 1.68347e+04 1.62413e+02 2.77573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33227e+04 -2.03817e+03 -1.49066e+05 5.94209e+02 -1.36004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59663e+04 -8.00372e+04 1.69386e+05 3.08121e+02 -6.27178e+02 Constr. rmsd 3.11545e-06 DD step 7889999 vol min/aver 0.324 load imb.: force 6.8% pme mesh/force 1.202 Step Time 7890000 15780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29740e+03 2.37267e+04 1.68773e+04 1.53144e+02 2.83903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34116e+04 -2.47845e+03 -1.48346e+05 5.94372e+02 -1.35748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47826e+04 -8.09651e+04 1.69591e+05 3.01604e+02 3.77696e+02 Constr. rmsd 3.15698e-06 DD step 7894999 vol min/aver 0.325 load imb.: force 9.3% pme mesh/force 1.471 Step Time 7895000 15790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47402e+03 2.40176e+04 1.69532e+04 1.31257e+02 2.91610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32679e+04 -2.00178e+03 -1.48836e+05 5.91998e+02 -1.35022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55652e+04 -7.94567e+04 1.69968e+05 3.05912e+02 3.41221e+02 Constr. rmsd 3.08895e-06 DD step 7899999 vol min/aver 0.348 load imb.: force 5.8% pme mesh/force 1.221 Step Time 7900000 15800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39650e+03 2.40862e+04 1.68107e+04 1.90886e+02 2.86763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34074e+04 -2.01652e+03 -1.49488e+05 6.00057e+02 -1.35960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52068e+04 -8.07535e+04 1.69952e+05 3.03939e+02 3.09613e+02 Constr. rmsd 3.28740e-06 DD step 7904999 vol min/aver 0.335 load imb.: force 10.3% pme mesh/force 1.254 Step Time 7905000 15810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33812e+03 2.37689e+04 1.69285e+04 1.91225e+02 2.90622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35204e+04 -2.69102e+03 -1.48400e+05 5.82621e+02 -1.35895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52385e+04 -8.06569e+04 1.70157e+05 3.04114e+02 4.91547e+02 Constr. rmsd 3.33024e-06 Writing checkpoint, step 7909700 at Tue Mar 7 21:57:19 2023 DD step 7909999 vol min/aver 0.338 load imb.: force 6.2% pme mesh/force 1.268 Step Time 7910000 15820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34020e+03 2.38840e+04 1.67512e+04 1.84424e+02 2.80802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32221e+04 -2.49497e+03 -1.48505e+05 5.75384e+02 -1.35679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48782e+04 -8.08010e+04 1.70174e+05 3.02130e+02 3.00407e+02 Constr. rmsd 3.16943e-06 DD step 7914999 vol min/aver 0.319 load imb.: force 4.0% pme mesh/force 1.216 Step Time 7915000 15830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40558e+03 2.37529e+04 1.65911e+04 1.78092e+02 2.82920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31661e+04 -2.47502e+03 -1.49548e+05 5.32658e+02 -1.36900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50498e+04 -8.18501e+04 1.70577e+05 3.03074e+02 -1.92449e+02 Constr. rmsd 3.27909e-06 DD step 7919999 vol min/aver 0.320 load imb.: force 8.2% pme mesh/force 1.190 Step Time 7920000 15840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15036e+03 2.39847e+04 1.66494e+04 1.79552e+02 2.84321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32134e+04 -2.48356e+03 -1.49005e+05 5.68998e+02 -1.36326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48940e+04 -8.14319e+04 1.70552e+05 3.02217e+02 5.47068e+02 Constr. rmsd 3.34609e-06 DD step 7924999 vol min/aver 0.337 load imb.: force 7.6% pme mesh/force 1.224 Step Time 7925000 15850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36614e+03 2.38369e+04 1.66434e+04 1.57638e+02 2.89857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34282e+04 -2.21765e+03 -1.49516e+05 5.41779e+02 -1.36718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53103e+04 -8.14074e+04 1.70868e+05 3.04509e+02 2.07268e+01 Constr. rmsd 3.19082e-06 DD step 7929999 vol min/aver 0.334 load imb.: force 9.1% pme mesh/force 1.271 Step Time 7930000 15860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38290e+03 2.45136e+04 1.67897e+04 1.71720e+02 2.84503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34549e+04 -2.31530e+03 -1.48839e+05 5.70063e+02 -1.35336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53678e+04 -7.99686e+04 1.71039e+05 3.04826e+02 -9.38877e+01 Constr. rmsd 3.20717e-06 DD step 7934999 vol min/aver 0.340 load imb.: force 5.6% pme mesh/force 1.270 Step Time 7935000 15870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16871e+03 2.40822e+04 1.66788e+04 1.86828e+02 2.77942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30631e+04 -2.46500e+03 -1.48428e+05 6.01289e+02 -1.35459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46924e+04 -8.07662e+04 1.71048e+05 3.01107e+02 -2.50652e+02 Constr. rmsd 3.21073e-06 DD step 7939999 vol min/aver 0.351 load imb.: force 7.8% pme mesh/force 1.357 Step Time 7940000 15880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54544e+03 2.39359e+04 1.68422e+04 1.35191e+02 2.88392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37321e+04 -2.05104e+03 -1.48413e+05 5.73372e+02 -1.35280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56618e+04 -7.96179e+04 1.71263e+05 3.06444e+02 1.31643e+02 Constr. rmsd 3.18540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7944999 vol min/aver 0.314! load imb.: force 5.8% pme mesh/force 1.274 Step Time 7945000 15890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35804e+03 2.40754e+04 1.68013e+04 1.24818e+02 2.79822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37550e+04 -2.66180e+03 -1.47881e+05 6.14785e+02 -1.35525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51668e+04 -8.03580e+04 1.71308e+05 3.03719e+02 -2.47537e+02 Constr. rmsd 3.10732e-06 DD step 7949999 vol min/aver 0.350 load imb.: force 5.4% pme mesh/force 1.231 Step Time 7950000 15900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33410e+03 2.38914e+04 1.69445e+04 1.81346e+02 2.93901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31984e+04 -1.58296e+03 -1.48876e+05 6.17115e+02 -1.34750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49995e+04 -7.97507e+04 1.71506e+05 3.02798e+02 5.32300e+02 Constr. rmsd 3.02933e-06 DD step 7954999 vol min/aver 0.382 load imb.: force 7.7% pme mesh/force 1.218 Step Time 7955000 15910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37141e+03 2.43099e+04 1.68953e+04 1.63293e+02 2.73592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32296e+04 -2.94180e+03 -1.48111e+05 6.01913e+02 -1.35204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52761e+04 -7.99281e+04 1.71652e+05 3.04320e+02 -1.18439e+03 Constr. rmsd 3.24455e-06 DD step 7959999 vol min/aver 0.346 load imb.: force 8.1% pme mesh/force 1.206 Step Time 7960000 15920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47221e+03 2.39749e+04 1.70642e+04 2.09071e+02 2.88870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36690e+04 -2.70734e+03 -1.47612e+05 5.78628e+02 -1.34800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55480e+04 -7.92523e+04 1.71886e+05 3.05818e+02 -4.35506e+00 Constr. rmsd 3.21957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7964999 vol min/aver 0.308! load imb.: force 7.0% pme mesh/force 1.270 Step Time 7965000 15930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27500e+03 2.38109e+04 1.67557e+04 1.67381e+02 2.79020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32077e+04 -2.48170e+03 -1.48833e+05 5.31436e+02 -1.36191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55575e+04 -8.06338e+04 1.72189e+05 3.05870e+02 1.50587e+02 Constr. rmsd 3.30642e-06 DD step 7969999 vol min/aver 0.354 load imb.: force 5.9% pme mesh/force 1.190 Step Time 7970000 15940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46527e+03 2.41638e+04 1.68602e+04 1.78311e+02 2.75207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38153e+04 -2.73696e+03 -1.47962e+05 6.41322e+02 -1.35453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52183e+04 -8.02347e+04 1.72244e+05 3.04002e+02 -6.56979e+01 Constr. rmsd 3.11038e-06 DD step 7974999 vol min/aver 0.374 load imb.: force 6.3% pme mesh/force 1.237 Step Time 7975000 15950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51803e+03 2.38164e+04 1.69312e+04 1.74860e+02 2.83033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29602e+04 -1.80795e+03 -1.49524e+05 6.07503e+02 -1.35414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45505e+04 -8.08638e+04 1.72259e+05 3.00326e+02 -1.22518e+02 Constr. rmsd 3.06488e-06 DD step 7979999 vol min/aver 0.336 load imb.: force 7.1% pme mesh/force 1.214 Step Time 7980000 15960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24612e+03 2.39244e+04 1.68887e+04 1.33373e+02 2.75588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36887e+04 -1.72932e+03 -1.49361e+05 6.00882e+02 -1.36229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41014e+04 -8.21279e+04 1.72380e+05 2.97853e+02 1.79035e+01 Constr. rmsd 3.14729e-06 DD step 7984999 vol min/aver 0.333 load imb.: force 6.6% pme mesh/force 1.183 Step Time 7985000 15970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43826e+03 2.41262e+04 1.67295e+04 1.58596e+02 2.80007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35675e+04 -2.54759e+03 -1.48088e+05 5.53873e+02 -1.35396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53538e+04 -8.00426e+04 1.72562e+05 3.04748e+02 -1.07656e+02 Constr. rmsd 3.13874e-06 DD step 7989999 vol min/aver 0.356 load imb.: force 8.9% pme mesh/force 1.409 Step Time 7990000 15980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29715e+03 2.40518e+04 1.71942e+04 1.76318e+02 2.81961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37628e+04 -2.87024e+03 -1.47373e+05 5.97596e+02 -1.34869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45833e+04 -8.02858e+04 1.72575e+05 3.00506e+02 2.38415e+01 Constr. rmsd 3.09702e-06 DD step 7994999 vol min/aver 0.390 load imb.: force 5.4% pme mesh/force 1.223 Step Time 7995000 15990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42862e+03 2.40086e+04 1.69036e+04 1.77150e+02 2.81545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32791e+04 -2.81479e+03 -1.47830e+05 5.84413e+02 -1.35006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52985e+04 -7.97075e+04 1.73009e+05 3.04444e+02 -2.32239e+02 Constr. rmsd 3.41052e-06 DD step 7999999 vol min/aver 0.361 load imb.: force 7.1% pme mesh/force 1.463 Step Time 8000000 16000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39700e+03 2.36105e+04 1.67022e+04 1.46480e+02 2.84279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30175e+04 -1.93464e+03 -1.49426e+05 6.03871e+02 -1.36075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40937e+04 -8.19814e+04 1.73115e+05 2.97811e+02 -3.77184e+01 Constr. rmsd 3.08253e-06 DD step 8004999 vol min/aver 0.345 load imb.: force 6.4% pme mesh/force 1.243 Step Time 8005000 16010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36967e+03 2.43325e+04 1.70159e+04 1.84211e+02 2.84447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35860e+04 -2.29028e+03 -1.48058e+05 5.83318e+02 -1.34604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49122e+04 -7.96921e+04 1.73154e+05 3.02317e+02 1.28607e+02 Constr. rmsd 3.25904e-06 DD step 8009999 vol min/aver 0.377 load imb.: force 5.8% pme mesh/force 1.289 Step Time 8010000 16020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34010e+03 2.41851e+04 1.69954e+04 1.79216e+02 2.91873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35361e+04 -1.81179e+03 -1.49043e+05 5.65753e+02 -1.35207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53481e+04 -7.98590e+04 1.73361e+05 3.04717e+02 5.35853e+02 Constr. rmsd 3.18855e-06 DD step 8014999 vol min/aver 0.336 load imb.: force 6.3% pme mesh/force 1.233 Step Time 8015000 16030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51352e+03 2.36932e+04 1.71551e+04 1.67301e+02 2.89187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35879e+04 -1.90309e+03 -1.48564e+05 6.54168e+02 -1.34979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53702e+04 -7.96091e+04 1.73557e+05 3.04839e+02 -2.98934e+01 Constr. rmsd 3.31506e-06 DD step 8019999 vol min/aver 0.406 load imb.: force 4.4% pme mesh/force 1.211 Step Time 8020000 16040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34290e+03 2.36156e+04 1.68075e+04 1.57314e+02 2.74728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30189e+04 -2.24220e+03 -1.49327e+05 5.81823e+02 -1.36335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48379e+04 -8.14973e+04 1.73925e+05 3.01908e+02 -1.20565e+02 Constr. rmsd 3.20733e-06 DD step 8024999 vol min/aver 0.370 load imb.: force 5.2% pme mesh/force 1.247 Step Time 8025000 16050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27468e+03 2.40966e+04 1.68001e+04 1.43097e+02 2.76108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33348e+04 -1.49012e+03 -1.50102e+05 6.02556e+02 -1.36249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49882e+04 -8.12608e+04 1.74088e+05 3.02736e+02 1.99341e+02 Constr. rmsd 3.19830e-06 DD step 8029999 vol min/aver 0.325 load imb.: force 6.8% pme mesh/force 1.216 Step Time 8030000 16060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38962e+03 2.36605e+04 1.67418e+04 1.54989e+02 2.87098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33620e+04 -2.67974e+03 -1.48561e+05 5.82806e+02 -1.36202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51755e+04 -8.10262e+04 1.74186e+05 3.03767e+02 -7.80532e+01 Constr. rmsd 3.15250e-06 DD step 8034999 vol min/aver 0.341 load imb.: force 7.1% pme mesh/force 1.236 Step Time 8035000 16070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43305e+03 2.36552e+04 1.68873e+04 1.94229e+02 2.74925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33364e+04 -2.96710e+03 -1.47992e+05 5.75357e+02 -1.35801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53834e+04 -8.04177e+04 1.74200e+05 3.04911e+02 -3.38083e+02 Constr. rmsd 3.27055e-06 DD step 8039999 vol min/aver 0.330 load imb.: force 6.0% pme mesh/force 1.262 Step Time 8040000 16080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29980e+03 2.39418e+04 1.68335e+04 2.20845e+02 2.82828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35342e+04 -2.35973e+03 -1.48170e+05 5.54740e+02 -1.35385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49487e+04 -8.04366e+04 1.74286e+05 3.02518e+02 1.97765e+02 Constr. rmsd 3.09910e-06 DD step 8044999 vol min/aver 0.402 load imb.: force 6.0% pme mesh/force 1.230 Step Time 8045000 16090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20621e+03 2.43108e+04 1.67709e+04 2.07811e+02 2.81932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33364e+04 -2.38319e+03 -1.48024e+05 6.32031e+02 -1.34797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57764e+04 -7.90205e+04 1.74429e+05 3.07075e+02 4.04983e+02 Constr. rmsd 3.18344e-06 DD step 8049999 vol min/aver 0.395 load imb.: force 11.3% pme mesh/force 1.198 Step Time 8050000 16100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53006e+03 2.35628e+04 1.66628e+04 1.58752e+02 2.90917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31097e+04 -1.76402e+03 -1.50293e+05 6.42995e+02 -1.36700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47989e+04 -8.19012e+04 1.74927e+05 3.01693e+02 4.08742e+02 Constr. rmsd 3.06524e-06 DD step 8054999 vol min/aver 0.411 load imb.: force 6.5% pme mesh/force 1.209 Step Time 8055000 16110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28208e+03 2.41808e+04 1.69065e+04 1.49150e+02 2.72595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32456e+04 -2.16533e+03 -1.48918e+05 5.89071e+02 -1.35495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51354e+04 -8.03596e+04 1.74852e+05 3.03546e+02 -1.64193e+02 Constr. rmsd 3.22157e-06 DD step 8059999 vol min/aver 0.351 load imb.: force 7.2% pme mesh/force 1.249 Step Time 8060000 16120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36177e+03 2.45654e+04 1.70033e+04 1.65951e+02 2.76140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35090e+04 -2.08522e+03 -1.49096e+05 5.61197e+02 -1.35272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46217e+04 -8.06500e+04 1.74975e+05 3.00718e+02 1.36719e+02 Constr. rmsd 3.15519e-06 DD step 8064999 vol min/aver 0.406 load imb.: force 6.7% pme mesh/force 1.199 Step Time 8065000 16130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37260e+03 2.37940e+04 1.68866e+04 1.52657e+02 2.95780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33566e+04 -2.34857e+03 -1.48764e+05 6.53438e+02 -1.35652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47156e+04 -8.09368e+04 1.75060e+05 3.01235e+02 -1.04559e+02 Constr. rmsd 3.15753e-06 DD step 8069999 vol min/aver 0.410 load imb.: force 6.1% pme mesh/force 1.205 Step Time 8070000 16140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44903e+03 2.40721e+04 1.68521e+04 1.80480e+02 2.84406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33527e+04 -1.81857e+03 -1.49312e+05 5.77114e+02 -1.35508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55918e+04 -7.99161e+04 1.75298e+05 3.06059e+02 9.89228e+01 Constr. rmsd 3.28249e-06 DD step 8074999 vol min/aver 0.407 load imb.: force 6.3% pme mesh/force 1.299 Step Time 8075000 16150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50188e+03 2.39721e+04 1.70667e+04 1.49200e+02 2.93585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35269e+04 -2.18022e+03 -1.48640e+05 5.56569e+02 -1.35165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52691e+04 -7.98960e+04 1.75393e+05 3.04282e+02 -3.26783e+01 Constr. rmsd 3.15274e-06 DD step 8079999 vol min/aver 0.412 load imb.: force 6.6% pme mesh/force 1.214 Step Time 8080000 16160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57057e+03 2.40893e+04 1.67796e+04 1.44006e+02 2.89549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34424e+04 -2.31486e+03 -1.48708e+05 5.76612e+02 -1.35410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55699e+04 -7.98398e+04 1.75698e+05 3.05938e+02 -1.68804e+02 Constr. rmsd 3.25617e-06 DD step 8084999 vol min/aver 0.469 load imb.: force 4.5% pme mesh/force 1.210 Step Time 8085000 16170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38374e+03 2.41061e+04 1.67867e+04 1.65162e+02 2.89422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37290e+04 -2.32625e+03 -1.47445e+05 5.95715e+02 -1.34569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56913e+04 -7.88772e+04 1.75714e+05 3.06606e+02 -1.51146e+01 Constr. rmsd 3.15813e-06 DD step 8089999 vol min/aver 0.406 load imb.: force 9.5% pme mesh/force 1.241 Step Time 8090000 16180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39690e+03 2.44840e+04 1.69039e+04 1.64595e+02 2.82645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34041e+04 -2.32312e+03 -1.48321e+05 5.71757e+02 -1.34701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54631e+04 -7.92377e+04 1.75902e+05 3.05350e+02 -1.07056e+02 Constr. rmsd 3.16075e-06 DD step 8094999 vol min/aver 0.386 load imb.: force 5.6% pme mesh/force 1.223 Step Time 8095000 16190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43130e+03 2.39181e+04 1.71137e+04 1.65664e+02 2.92221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33043e+04 -3.06822e+03 -1.48283e+05 5.58230e+02 -1.35547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55437e+04 -8.00031e+04 1.76206e+05 3.05794e+02 1.62413e+01 Constr. rmsd 3.11105e-06 DD step 8099999 vol min/aver 0.413 load imb.: force 5.9% pme mesh/force 1.253 Step Time 8100000 16200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39221e+03 2.37096e+04 1.68029e+04 1.65928e+02 2.83530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36066e+04 -2.40189e+03 -1.48970e+05 5.68567e+02 -1.36504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44778e+04 -8.20258e+04 1.76300e+05 2.99925e+02 -5.70532e+02 Constr. rmsd 3.07706e-06 DD step 8104999 vol min/aver 0.387 load imb.: force 5.7% pme mesh/force 1.236 Step Time 8105000 16210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42836e+03 2.41392e+04 1.70776e+04 2.18019e+02 2.83580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37182e+04 -1.65393e+03 -1.49437e+05 5.69240e+02 -1.35541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42441e+04 -8.12968e+04 1.76567e+05 2.98639e+02 -3.41846e+02 Constr. rmsd 3.14037e-06 DD step 8109999 vol min/aver 0.305 load imb.: force 5.7% pme mesh/force 1.220 Step Time 8110000 16220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39670e+03 2.39431e+04 1.68307e+04 2.08573e+02 2.84604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34278e+04 -2.29302e+03 -1.48226e+05 5.52139e+02 -1.35170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57073e+04 -7.94624e+04 1.76456e+05 3.06695e+02 -2.89862e+02 Constr. rmsd 3.14644e-06 DD step 8114999 vol min/aver 0.373 load imb.: force 8.7% pme mesh/force 1.196 Step Time 8115000 16230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24926e+03 2.41621e+04 1.71401e+04 1.74222e+02 2.87047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32701e+04 -2.52012e+03 -1.48848e+05 6.16242e+02 -1.35426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43675e+04 -8.10588e+04 1.77029e+05 2.99318e+02 1.50805e+02 Constr. rmsd 3.29356e-06 DD step 8119999 vol min/aver 0.304 load imb.: force 7.0% pme mesh/force 1.236 Step Time 8120000 16240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31225e+03 2.36921e+04 1.68080e+04 1.37581e+02 2.86220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33258e+04 -2.13274e+03 -1.49311e+05 5.87787e+02 -1.36370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46708e+04 -8.16989e+04 1.76986e+05 3.00988e+02 3.32471e+02 Constr. rmsd 3.32151e-06 DD step 8124999 vol min/aver 0.296 load imb.: force 5.8% pme mesh/force 1.201 Step Time 8125000 16250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42116e+03 2.38824e+04 1.70122e+04 1.55610e+02 2.76804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32883e+04 -1.83619e+03 -1.49486e+05 5.76261e+02 -1.35795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51372e+04 -8.06577e+04 1.77061e+05 3.03556e+02 -3.82070e+02 Constr. rmsd 3.29403e-06 DD step 8129999 vol min/aver 0.328 load imb.: force 6.6% pme mesh/force 1.295 Step Time 8130000 16260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52227e+03 2.43798e+04 1.69618e+04 1.80994e+02 2.75955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36070e+04 -2.30042e+03 -1.48150e+05 5.75347e+02 -1.34677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49298e+04 -7.97475e+04 1.77276e+05 3.02414e+02 4.56986e+02 Constr. rmsd 3.15082e-06 DD step 8134999 vol min/aver 0.309 load imb.: force 5.9% pme mesh/force 1.280 Step Time 8135000 16270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17564e+03 2.37932e+04 1.68447e+04 1.88051e+02 2.81275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30235e+04 -2.62135e+03 -1.49160e+05 5.72996e+02 -1.36418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48045e+04 -8.16130e+04 1.77580e+05 3.01724e+02 -3.63966e+02 Constr. rmsd 3.25191e-06 DD step 8139999 vol min/aver 0.315 load imb.: force 4.3% pme mesh/force 1.245 Step Time 8140000 16280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48041e+03 2.38283e+04 1.68101e+04 1.48137e+02 2.76851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34103e+04 -2.57914e+03 -1.48504e+05 6.22782e+02 -1.35835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44295e+04 -8.14060e+04 1.77633e+05 2.99660e+02 6.07039e+01 Constr. rmsd 3.20720e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8144999 vol min/aver 0.297! load imb.: force 7.3% pme mesh/force 1.220 Step Time 8145000 16290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39546e+03 2.39452e+04 1.69578e+04 1.85760e+02 2.90436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31724e+04 -3.04985e+03 -1.47337e+05 5.89034e+02 -1.34582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50795e+04 -7.95023e+04 1.77612e+05 3.03238e+02 -1.81868e+02 Constr. rmsd 3.30122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8149999 vol min/aver 0.297! load imb.: force 6.6% pme mesh/force 1.202 Step Time 8150000 16300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43871e+03 2.37391e+04 1.70017e+04 1.81686e+02 2.79467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37310e+04 -2.14286e+03 -1.49501e+05 5.77772e+02 -1.36642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39706e+04 -8.26710e+04 1.78093e+05 2.97133e+02 -1.88234e+02 Constr. rmsd 3.05764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8154999 vol min/aver 0.285! load imb.: force 15.0% pme mesh/force 1.181 Step Time 8155000 16310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27180e+03 2.41114e+04 1.69226e+04 1.55177e+02 2.81791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37020e+04 -2.05688e+03 -1.49502e+05 5.60976e+02 -1.36421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44790e+04 -8.19418e+04 1.78280e+05 2.99932e+02 -3.17550e+02 Constr. rmsd 3.22866e-06 DD step 8159999 vol min/aver 0.319 load imb.: force 6.0% pme mesh/force 1.255 Step Time 8160000 16320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38292e+03 2.40209e+04 1.70009e+04 1.86421e+02 2.95750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37244e+04 -2.92902e+03 -1.47543e+05 5.99019e+02 -1.35049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57408e+04 -7.93077e+04 1.78222e+05 3.06879e+02 -2.78814e+02 Constr. rmsd 3.44892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8164999 vol min/aver 0.281! load imb.: force 7.0% pme mesh/force 1.282 Step Time 8165000 16330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23593e+03 2.36872e+04 1.69238e+04 1.85870e+02 2.85077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36260e+04 -2.70478e+03 -1.47895e+05 5.87729e+02 -1.35755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52795e+04 -8.04751e+04 1.78284e+05 3.04339e+02 -2.53797e+02 Constr. rmsd 3.22440e-06 DD step 8169999 vol min/aver 0.322 load imb.: force 6.6% pme mesh/force 1.253 Step Time 8170000 16340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29763e+03 2.39715e+04 1.67556e+04 1.56426e+02 2.82514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34264e+04 -2.04820e+03 -1.49181e+05 5.53187e+02 -1.36096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44187e+04 -8.16771e+04 1.78595e+05 2.99600e+02 1.71989e+02 Constr. rmsd 3.09919e-06 DD step 8174999 vol min/aver 0.335 load imb.: force 7.4% pme mesh/force 1.256 Step Time 8175000 16350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22290e+03 2.41987e+04 1.69611e+04 1.81347e+02 2.77748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34460e+04 -2.17800e+03 -1.48067e+05 5.71090e+02 -1.34779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56524e+04 -7.91261e+04 1.78657e+05 3.06393e+02 1.90365e+02 Constr. rmsd 3.14897e-06 DD step 8179999 vol min/aver 0.320 load imb.: force 5.9% pme mesh/force 1.264 Step Time 8180000 16360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37993e+03 2.40667e+04 1.70526e+04 1.44547e+02 2.81609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36666e+04 -2.16796e+03 -1.48223e+05 5.77072e+02 -1.35020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46887e+04 -8.03313e+04 1.78847e+05 3.01087e+02 3.47947e+02 Constr. rmsd 3.11256e-06 DD step 8184999 vol min/aver 0.317 load imb.: force 7.4% pme mesh/force 1.241 Step Time 8185000 16370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44811e+03 2.39537e+04 1.69129e+04 1.85290e+02 2.76151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35893e+04 -1.80862e+03 -1.48554e+05 6.07811e+02 -1.35082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49222e+04 -8.01600e+04 1.78892e+05 3.02372e+02 -1.45816e+02 Constr. rmsd 3.08592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8189999 vol min/aver 0.298! load imb.: force 7.6% pme mesh/force 1.210 Step Time 8190000 16380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32791e+03 2.39407e+04 1.69352e+04 1.74667e+02 2.93876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33576e+04 -2.31331e+03 -1.48246e+05 5.89638e+02 -1.35011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49710e+04 -8.00396e+04 1.79072e+05 3.02641e+02 -2.62388e+02 Constr. rmsd 3.23371e-06 DD step 8194999 vol min/aver 0.339 load imb.: force 4.6% pme mesh/force 1.254 Step Time 8195000 16390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30191e+03 2.42363e+04 1.68586e+04 1.62270e+02 2.79981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36099e+04 -1.93719e+03 -1.48589e+05 5.30616e+02 -1.35246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50147e+04 -8.02317e+04 1.79265e+05 3.02881e+02 9.99802e+01 Constr. rmsd 3.16715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8199999 vol min/aver 0.292! load imb.: force 9.4% pme mesh/force 1.239 Step Time 8200000 16400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25426e+03 2.43408e+04 1.69940e+04 1.66231e+02 2.87731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34435e+04 -2.33028e+03 -1.47956e+05 5.95685e+02 -1.34501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56822e+04 -7.88192e+04 1.79284e+05 3.06556e+02 -3.77919e+00 Constr. rmsd 3.25470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8204999 vol min/aver 0.294! load imb.: force 8.3% pme mesh/force 1.203 Step Time 8205000 16410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33140e+03 2.36874e+04 1.70930e+04 2.08549e+02 2.85944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37216e+04 -2.92050e+03 -1.47458e+05 5.76718e+02 -1.35344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47049e+04 -8.06392e+04 1.79605e+05 3.01176e+02 -3.48810e+02 Constr. rmsd 3.29005e-06 DD step 8209999 vol min/aver 0.344 load imb.: force 8.2% pme mesh/force 1.222 Step Time 8210000 16420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35979e+03 2.38755e+04 1.66442e+04 1.69248e+02 2.93145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32075e+04 -2.41345e+03 -1.48710e+05 5.90723e+02 -1.35760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57279e+04 -8.00319e+04 1.80133e+05 3.06808e+02 6.73024e+02 Constr. rmsd 3.21129e-06 DD step 8214999 vol min/aver 0.351 load imb.: force 15.8% pme mesh/force 1.078 Step Time 8215000 16430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42228e+03 2.36681e+04 1.68425e+04 1.90096e+02 2.90731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37231e+04 -1.66608e+03 -1.49554e+05 5.91168e+02 -1.36321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47745e+04 -8.15467e+04 1.80131e+05 3.01559e+02 2.89204e+01 Constr. rmsd 3.07655e-06 DD step 8219999 vol min/aver 0.369 load imb.: force 9.3% pme mesh/force 1.260 Step Time 8220000 16440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61211e+03 2.39289e+04 1.67795e+04 1.41091e+02 2.78349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32987e+04 -2.70625e+03 -1.48840e+05 6.05782e+02 -1.35994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42108e+04 -8.17830e+04 1.80354e+05 2.98456e+02 -4.84645e+02 Constr. rmsd 3.01283e-06 DD step 8224999 vol min/aver 0.360 load imb.: force 6.2% pme mesh/force 1.253 Step Time 8225000 16450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41067e+03 2.40210e+04 1.68223e+04 1.49783e+02 2.83516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33865e+04 -2.81819e+03 -1.48101e+05 5.87809e+02 -1.35478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50111e+04 -8.04674e+04 1.80396e+05 3.02861e+02 -2.73873e+02 Constr. rmsd 3.15927e-06 DD step 8229999 vol min/aver 0.368 load imb.: force 6.3% pme mesh/force 1.200 Step Time 8230000 16460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47437e+03 2.38010e+04 1.69237e+04 1.70619e+02 2.87434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35268e+04 -2.03730e+03 -1.48891e+05 6.00651e+02 -1.35610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52460e+04 -8.03644e+04 1.80664e+05 3.04155e+02 2.37621e+02 Constr. rmsd 3.10855e-06 DD step 8234999 vol min/aver 0.327 load imb.: force 5.3% pme mesh/force 1.193 Step Time 8235000 16470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26268e+03 2.41773e+04 1.68494e+04 1.31443e+02 2.82310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34076e+04 -2.61493e+03 -1.48425e+05 5.69914e+02 -1.35634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56148e+04 -8.00187e+04 1.80949e+05 3.06185e+02 3.60786e+02 Constr. rmsd 3.32805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8239999 vol min/aver 0.341! load imb.: force 5.9% pme mesh/force 1.209 Step Time 8240000 16480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47583e+03 2.36967e+04 1.68736e+04 2.00614e+02 2.70562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36499e+04 -2.68533e+03 -1.48270e+05 6.15751e+02 -1.36037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52683e+04 -8.07685e+04 1.80839e+05 3.04277e+02 -4.01406e+02 Constr. rmsd 3.15889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8244999 vol min/aver 0.310! load imb.: force 9.4% pme mesh/force 1.234 Step Time 8245000 16490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47232e+03 2.35169e+04 1.69358e+04 1.27258e+02 2.76828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36560e+04 -2.55398e+03 -1.48010e+05 5.82503e+02 -1.35817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43242e+04 -8.14925e+04 1.81023e+05 2.99080e+02 -1.79818e+02 Constr. rmsd 3.16805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8249999 vol min/aver 0.308! load imb.: force 8.2% pme mesh/force 1.156 Step Time 8250000 16500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50180e+03 2.38214e+04 1.68303e+04 1.63208e+02 2.79765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37716e+04 -2.14385e+03 -1.49093e+05 5.90920e+02 -1.36304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42704e+04 -8.20331e+04 1.81239e+05 2.98783e+02 6.81549e+01 Constr. rmsd 3.16092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8254999 vol min/aver 0.311! load imb.: force 8.0% pme mesh/force 1.207 Step Time 8255000 16510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46439e+03 2.38518e+04 1.69702e+04 1.71184e+02 2.79777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34910e+04 -1.97528e+03 -1.48834e+05 6.04718e+02 -1.35440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54990e+04 -7.99409e+04 1.81424e+05 3.05548e+02 5.78873e+02 Constr. rmsd 3.23578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8259999 vol min/aver 0.283! load imb.: force 8.3% pme mesh/force 1.190 Step Time 8260000 16520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41893e+03 2.38054e+04 1.68908e+04 1.71676e+02 2.79288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34756e+04 -1.66652e+03 -1.48883e+05 5.92079e+02 -1.35353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49082e+04 -8.04450e+04 1.81434e+05 3.02295e+02 -2.99684e+02 Constr. rmsd 3.02979e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8264999 vol min/aver 0.325! load imb.: force 6.0% pme mesh/force 1.280 Step Time 8265000 16530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25356e+03 2.39682e+04 1.66584e+04 1.82289e+02 2.83800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36836e+04 -2.63033e+03 -1.49013e+05 5.41341e+02 -1.36886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47537e+04 -8.21318e+04 1.81836e+05 3.01445e+02 -9.17973e+00 Constr. rmsd 3.22198e-06 DD step 8269999 vol min/aver 0.318 load imb.: force 5.7% pme mesh/force 1.277 Step Time 8270000 16540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21157e+03 2.39580e+04 1.67383e+04 1.66129e+02 2.77536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38878e+04 -2.33892e+03 -1.48915e+05 6.16950e+02 -1.36676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48246e+04 -8.18509e+04 1.81914e+05 3.01835e+02 -6.66201e+01 Constr. rmsd 3.16748e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8274999 vol min/aver 0.333! load imb.: force 5.0% pme mesh/force 1.236 Step Time 8275000 16550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25357e+03 2.41285e+04 1.67534e+04 1.63033e+02 2.73945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34470e+04 -2.41151e+03 -1.48892e+05 5.59316e+02 -1.36153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54062e+04 -8.07472e+04 1.82049e+05 3.05037e+02 -2.66477e+02 Constr. rmsd 3.48371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8279999 vol min/aver 0.308! load imb.: force 7.5% pme mesh/force 1.191 Step Time 8280000 16560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39376e+03 2.36807e+04 1.68889e+04 1.70812e+02 2.78507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32433e+04 -2.54004e+03 -1.48667e+05 6.26731e+02 -1.35905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50613e+04 -8.08433e+04 1.82254e+05 3.03138e+02 -1.92780e+02 Constr. rmsd 3.19849e-06 DD step 8284999 vol min/aver 0.306 load imb.: force 5.0% pme mesh/force 1.207 Step Time 8285000 16570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28852e+03 2.38578e+04 1.70541e+04 1.48210e+02 2.88459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35777e+04 -2.60719e+03 -1.48226e+05 6.01241e+02 -1.35576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48388e+04 -8.07372e+04 1.82461e+05 3.01913e+02 2.64386e+02 Constr. rmsd 3.05538e-06 DD step 8289999 vol min/aver 0.304 load imb.: force 6.3% pme mesh/force 1.190 Step Time 8290000 16580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31857e+03 2.40517e+04 1.69760e+04 1.53940e+02 2.85591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38787e+04 -1.90524e+03 -1.48943e+05 5.59766e+02 -1.35811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52797e+04 -8.05314e+04 1.82691e+05 3.04340e+02 3.12308e+02 Constr. rmsd 3.31256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8294999 vol min/aver 0.297! load imb.: force 7.5% pme mesh/force 1.199 Step Time 8295000 16590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44244e+03 2.40767e+04 1.70749e+04 1.64389e+02 2.79265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38487e+04 -2.88727e+03 -1.48021e+05 5.67140e+02 -1.35639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52083e+04 -8.04303e+04 1.82832e+05 3.03948e+02 -7.07686e+02 Constr. rmsd 3.38678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8299999 vol min/aver 0.315! load imb.: force 7.4% pme mesh/force 1.174 Step Time 8300000 16600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39353e+03 2.42248e+04 1.68771e+04 1.45182e+02 2.76605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39803e+04 -2.49908e+03 -1.48744e+05 5.45997e+02 -1.36270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52037e+04 -8.10667e+04 1.83113e+05 3.03922e+02 -3.90070e+02 Constr. rmsd 3.14065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8304999 vol min/aver 0.317! load imb.: force 5.8% pme mesh/force 1.226 Step Time 8305000 16610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42093e+03 2.38404e+04 1.70086e+04 1.75252e+02 2.86969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40901e+04 -2.35643e+03 -1.48329e+05 6.10803e+02 -1.35850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62191e+04 -7.96306e+04 1.82974e+05 3.09512e+02 -2.31677e+02 Constr. rmsd 3.25182e-06 DD step 8309999 vol min/aver 0.310 load imb.: force 9.4% pme mesh/force 1.196 Step Time 8310000 16620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41061e+03 2.39860e+04 1.69356e+04 1.88616e+02 2.87075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38284e+04 -2.35896e+03 -1.47658e+05 5.73035e+02 -1.34881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59266e+04 -7.89541e+04 1.82968e+05 3.07902e+02 -5.23937e+02 Constr. rmsd 3.22139e-06 DD step 8314999 vol min/aver 0.300 load imb.: force 6.1% pme mesh/force 1.268 Step Time 8315000 16630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26187e+03 2.38470e+04 1.68076e+04 1.87062e+02 2.80400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37407e+04 -2.57106e+03 -1.48037e+05 5.62657e+02 -1.35878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47703e+04 -8.11079e+04 1.83407e+05 3.01536e+02 1.36389e+02 Constr. rmsd 3.09924e-06 DD step 8319999 vol min/aver 0.315 load imb.: force 6.5% pme mesh/force 1.298 Step Time 8320000 16640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27891e+03 2.36647e+04 1.68536e+04 1.82068e+02 2.79504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34985e+04 -2.30897e+03 -1.48738e+05 5.73170e+02 -1.36198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48666e+04 -8.13318e+04 1.83563e+05 3.02066e+02 -2.84630e+00 Constr. rmsd 3.12376e-06 DD step 8324999 vol min/aver 0.315 load imb.: force 7.0% pme mesh/force 1.198 Step Time 8325000 16650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37139e+03 2.42142e+04 1.68541e+04 1.60991e+02 2.87982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35370e+04 -2.43838e+03 -1.48687e+05 5.89427e+02 -1.35592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56017e+04 -7.99907e+04 1.83834e+05 3.06113e+02 2.39900e+02 Constr. rmsd 3.19707e-06 DD step 8329999 vol min/aver 0.312 load imb.: force 4.2% pme mesh/force 1.251 Step Time 8330000 16660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29272e+03 2.41933e+04 1.65460e+04 1.47385e+02 2.69251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36077e+04 -1.55690e+03 -1.48662e+05 5.65087e+02 -1.35389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51605e+04 -8.02287e+04 1.83574e+05 3.03684e+02 3.75532e+02 Constr. rmsd 3.15847e-06 DD step 8334999 vol min/aver 0.343 load imb.: force 8.9% pme mesh/force 1.246 Step Time 8335000 16670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48699e+03 2.36873e+04 1.67766e+04 1.62290e+02 2.80978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34524e+04 -2.91338e+03 -1.47447e+05 5.41665e+02 -1.35348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49430e+04 -8.04052e+04 1.83764e+05 3.02486e+02 -2.69878e+02 Constr. rmsd 3.21546e-06 DD step 8339999 vol min/aver 0.303 load imb.: force 13.0% pme mesh/force 1.221 Step Time 8340000 16680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31214e+03 2.38755e+04 1.66248e+04 1.89550e+02 2.87594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36201e+04 -2.03727e+03 -1.48821e+05 5.62334e+02 -1.36038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55440e+04 -8.04941e+04 1.84130e+05 3.05795e+02 1.26152e+02 Constr. rmsd 3.25676e-06 DD step 8344999 vol min/aver 0.323 load imb.: force 9.9% pme mesh/force 1.194 Step Time 8345000 16690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24641e+03 2.41101e+04 1.67436e+04 1.72616e+02 2.76328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37560e+04 -2.42505e+03 -1.48774e+05 5.51264e+02 -1.36368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40799e+04 -8.22876e+04 1.84170e+05 2.97735e+02 9.48431e+01 Constr. rmsd 3.24630e-06 DD step 8349999 vol min/aver 0.381 load imb.: force 6.6% pme mesh/force 1.222 Step Time 8350000 16700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44920e+03 2.38518e+04 1.67404e+04 1.83053e+02 2.81838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36719e+04 -2.68334e+03 -1.48291e+05 5.80179e+02 -1.36023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46596e+04 -8.13632e+04 1.84527e+05 3.00926e+02 -7.14658e+02 Constr. rmsd 3.08401e-06 DD step 8354999 vol min/aver 0.338 load imb.: force 6.3% pme mesh/force 1.195 Step Time 8355000 16710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24876e+03 2.38883e+04 1.70008e+04 1.65651e+02 2.80916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36353e+04 -1.89645e+03 -1.48687e+05 6.23339e+02 -1.35483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44744e+04 -8.10088e+04 1.84640e+05 2.99907e+02 7.65236e+01 Constr. rmsd 3.13630e-06 DD step 8359999 vol min/aver 0.333 load imb.: force 4.7% pme mesh/force 1.246 Step Time 8360000 16720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29309e+03 2.38233e+04 1.69385e+04 1.39232e+02 2.86157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37304e+04 -2.78605e+03 -1.48440e+05 5.90472e+02 -1.36310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43889e+04 -8.19210e+04 1.84549e+05 2.99436e+02 -2.49635e+02 Constr. rmsd 3.20526e-06 DD step 8364999 vol min/aver 0.329 load imb.: force 6.5% pme mesh/force 1.249 Step Time 8365000 16730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35913e+03 2.38357e+04 1.68004e+04 2.34580e+02 2.84968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35391e+04 -2.77084e+03 -1.48186e+05 5.84727e+02 -1.35832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49435e+04 -8.08880e+04 1.84849e+05 3.02489e+02 -3.16460e+02 Constr. rmsd 3.12295e-06 DD step 8369999 vol min/aver 0.308 load imb.: force 9.3% pme mesh/force 1.210 Step Time 8370000 16740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49678e+03 2.40885e+04 1.68358e+04 2.02513e+02 2.89326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35395e+04 -2.53934e+03 -1.48718e+05 6.21841e+02 -1.35659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50236e+04 -8.06349e+04 1.85115e+05 3.02931e+02 -2.00565e+02 Constr. rmsd 3.18341e-06 DD step 8374999 vol min/aver 0.378 load imb.: force 5.8% pme mesh/force 1.213 Step Time 8375000 16750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45479e+03 2.39596e+04 1.67803e+04 1.55149e+02 2.85405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34271e+04 -2.30465e+03 -1.48634e+05 5.76882e+02 -1.35585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55158e+04 -8.00692e+04 1.85240e+05 3.05640e+02 -3.19117e+02 Constr. rmsd 3.15717e-06 DD step 8379999 vol min/aver 0.328 load imb.: force 6.7% pme mesh/force 1.213 Step Time 8380000 16760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45359e+03 2.40897e+04 1.68127e+04 1.69984e+02 2.83432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33902e+04 -2.00208e+03 -1.48610e+05 5.77060e+02 -1.35065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53776e+04 -7.96871e+04 1.85554e+05 3.04879e+02 4.39018e+01 Constr. rmsd 3.19929e-06 DD step 8384999 vol min/aver 0.313 load imb.: force 5.7% pme mesh/force 1.184 Step Time 8385000 16770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23186e+03 2.37020e+04 1.69591e+04 1.63375e+02 2.98519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34473e+04 -2.39130e+03 -1.48731e+05 5.93872e+02 -1.35934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53342e+04 -8.05996e+04 1.85586e+05 3.04640e+02 3.43119e+02 Constr. rmsd 3.18688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8389999 vol min/aver 0.303! load imb.: force 5.8% pme mesh/force 1.214 Step Time 8390000 16780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34570e+03 2.38134e+04 1.67806e+04 1.67138e+02 2.76295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37214e+04 -2.53900e+03 -1.48054e+05 5.87963e+02 -1.35856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48361e+04 -8.10204e+04 1.85957e+05 3.01898e+02 3.50963e+02 Constr. rmsd 3.06726e-06 DD step 8394999 vol min/aver 0.312 load imb.: force 4.9% pme mesh/force 1.370 Step Time 8395000 16790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33132e+03 2.42804e+04 1.66552e+04 1.63412e+02 2.86354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37911e+04 -2.02735e+03 -1.47868e+05 6.23274e+02 -1.34769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52191e+04 -7.95502e+04 1.85802e+05 3.04006e+02 6.30509e+02 Constr. rmsd 3.27121e-06 DD step 8399999 vol min/aver 0.366 load imb.: force 5.2% pme mesh/force 1.210 Step Time 8400000 16800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38849e+03 2.37042e+04 1.68862e+04 1.44671e+02 2.88196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35189e+04 -2.04420e+03 -1.49368e+05 5.73073e+02 -1.36352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51825e+04 -8.11698e+04 1.86192e+05 3.03805e+02 -1.36907e+02 Constr. rmsd 3.27037e-06 DD step 8404999 vol min/aver 0.320 load imb.: force 7.6% pme mesh/force 1.257 Step Time 8405000 16810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52907e+03 2.42963e+04 1.68124e+04 1.95859e+02 2.80622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34620e+04 -2.57291e+03 -1.47719e+05 5.66133e+02 -1.34548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51557e+04 -7.93922e+04 1.86187e+05 3.03658e+02 -6.50897e+02 Constr. rmsd 3.22413e-06 DD step 8409999 vol min/aver 0.329 load imb.: force 5.8% pme mesh/force 1.247 Step Time 8410000 16820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60292e+03 2.33417e+04 1.69002e+04 2.06391e+02 2.83854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35889e+04 -1.73822e+03 -1.49472e+05 6.25218e+02 -1.36284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47029e+04 -8.15814e+04 1.86488e+05 3.01165e+02 -4.98223e+02 Constr. rmsd 3.13979e-06 DD step 8414999 vol min/aver 0.330 load imb.: force 6.1% pme mesh/force 1.238 Step Time 8415000 16830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32536e+03 2.42343e+04 1.68500e+04 1.92785e+02 2.86586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36263e+04 -2.51052e+03 -1.47992e+05 6.08360e+02 -1.35052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57395e+04 -7.93128e+04 1.86508e+05 3.06872e+02 4.86350e+02 Constr. rmsd 3.08047e-06 DD step 8419999 vol min/aver 0.384 load imb.: force 7.9% pme mesh/force 1.245 Step Time 8420000 16840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43635e+03 2.43399e+04 1.71035e+04 1.85836e+02 2.78745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37375e+04 -2.58080e+03 -1.48202e+05 6.15486e+02 -1.35052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49786e+04 -8.00732e+04 1.86763e+05 3.02683e+02 -2.40820e+01 Constr. rmsd 3.05823e-06 DD step 8424999 vol min/aver 0.346 load imb.: force 7.2% pme mesh/force 1.214 Step Time 8425000 16850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17292e+03 2.39183e+04 1.69005e+04 1.72637e+02 2.94888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36315e+04 -2.24046e+03 -1.48420e+05 5.70729e+02 -1.35608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48214e+04 -8.07870e+04 1.86924e+05 3.01817e+02 2.32154e+02 Constr. rmsd 3.20971e-06 DD step 8429999 vol min/aver 0.330 load imb.: force 7.6% pme mesh/force 1.215 Step Time 8430000 16860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36185e+03 2.41185e+04 1.68110e+04 1.47379e+02 2.83554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38613e+04 -2.98951e+03 -1.47859e+05 5.93687e+02 -1.35842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59300e+04 -7.99117e+04 1.87024e+05 3.07921e+02 -2.20250e+02 Constr. rmsd 3.13593e-06 DD step 8434999 vol min/aver 0.341 load imb.: force 6.6% pme mesh/force 1.223 Step Time 8435000 16870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53011e+03 2.38212e+04 1.68220e+04 1.78904e+02 2.88712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35651e+04 -1.84016e+03 -1.49012e+05 5.53297e+02 -1.35624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44108e+04 -8.12135e+04 1.87285e+05 2.99556e+02 3.19822e+02 Constr. rmsd 3.24205e-06 DD step 8439999 vol min/aver 0.327 load imb.: force 7.4% pme mesh/force 1.211 Step Time 8440000 16880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25823e+03 2.40175e+04 1.69984e+04 1.74130e+02 2.78161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33528e+04 -1.85780e+03 -1.48783e+05 5.93606e+02 -1.35170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46885e+04 -8.04812e+04 1.87119e+05 3.01086e+02 -6.09546e+02 Constr. rmsd 3.18488e-06 DD step 8444999 vol min/aver 0.310 load imb.: force 7.8% pme mesh/force 1.255 Step Time 8445000 16890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49536e+03 2.37124e+04 1.68302e+04 1.84390e+02 2.79834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36174e+04 -2.23029e+03 -1.47613e+05 6.16072e+02 -1.34824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50304e+04 -7.97941e+04 1.87286e+05 3.02968e+02 -2.16931e+02 Constr. rmsd 3.19622e-06 DD step 8449999 vol min/aver 0.325 load imb.: force 9.4% pme mesh/force 1.258 Step Time 8450000 16900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32670e+03 2.38899e+04 1.66931e+04 1.58619e+02 2.79695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33178e+04 -1.66319e+03 -1.49735e+05 6.25848e+02 -1.36225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44860e+04 -8.17393e+04 1.87546e+05 2.99970e+02 6.51334e+01 Constr. rmsd 3.10846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8454999 vol min/aver 0.318! load imb.: force 8.6% pme mesh/force 1.197 Step Time 8455000 16910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36128e+03 2.41183e+04 1.67907e+04 1.85543e+02 2.81259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36078e+04 -2.48247e+03 -1.47468e+05 5.92836e+02 -1.34697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49001e+04 -7.97973e+04 1.87690e+05 3.02251e+02 -1.84245e+02 Constr. rmsd 3.21033e-06 DD step 8459999 vol min/aver 0.333 load imb.: force 6.8% pme mesh/force 1.265 Step Time 8460000 16920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39867e+03 2.35936e+04 1.68332e+04 1.58977e+02 2.88452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34161e+04 -2.40248e+03 -1.48747e+05 5.73654e+02 -1.36123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51517e+04 -8.09708e+04 1.87900e+05 3.03636e+02 -4.06637e+02 Constr. rmsd 3.37277e-06 DD step 8464999 vol min/aver 0.357 load imb.: force 5.9% pme mesh/force 1.220 Step Time 8465000 16930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42785e+03 2.40029e+04 1.68711e+04 1.45178e+02 2.80146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37860e+04 -2.12919e+03 -1.48355e+05 5.72459e+02 -1.35449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49182e+04 -8.05309e+04 1.88090e+05 3.02350e+02 1.38203e+02 Constr. rmsd 3.20216e-06 DD step 8469999 vol min/aver 0.363 load imb.: force 4.9% pme mesh/force 1.248 Step Time 8470000 16940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37822e+03 2.42827e+04 1.68820e+04 1.74837e+02 2.82992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38643e+04 -2.78695e+03 -1.46786e+05 5.88050e+02 -1.34302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57448e+04 -7.85568e+04 1.88153e+05 3.06901e+02 1.51915e+02 Constr. rmsd 3.15214e-06 DD step 8474999 vol min/aver 0.434 load imb.: force 13.1% pme mesh/force 1.295 Step Time 8475000 16950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40151e+03 2.38333e+04 1.68868e+04 1.47406e+02 2.80068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36140e+04 -2.00853e+03 -1.49087e+05 6.06081e+02 -1.36034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53641e+04 -8.06700e+04 1.88309e+05 3.04805e+02 2.42348e+01 Constr. rmsd 3.16982e-06 DD step 8479999 vol min/aver 0.401 load imb.: force 5.6% pme mesh/force 1.229 Step Time 8480000 16960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49285e+03 2.39786e+04 1.70447e+04 2.15308e+02 2.82851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39434e+04 -1.90831e+03 -1.48309e+05 6.02647e+02 -1.34998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50238e+04 -7.99738e+04 1.88446e+05 3.02932e+02 7.17665e+00 Constr. rmsd 3.01913e-06 DD step 8484999 vol min/aver 0.403 load imb.: force 5.5% pme mesh/force 1.353 Step Time 8485000 16970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29384e+03 2.39903e+04 1.70477e+04 2.04800e+02 2.85905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38203e+04 -1.64296e+03 -1.48624e+05 5.58307e+02 -1.35133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47858e+04 -8.03472e+04 1.88616e+05 3.01621e+02 5.04620e+02 Constr. rmsd 3.15112e-06 DD step 8489999 vol min/aver 0.421 load imb.: force 5.8% pme mesh/force 1.227 Step Time 8490000 16980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30315e+03 2.38013e+04 1.69754e+04 1.70864e+02 2.89222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39109e+04 -2.42974e+03 -1.48042e+05 5.81515e+02 -1.35658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59077e+04 -7.97508e+04 1.88693e+05 3.07798e+02 -1.33786e+01 Constr. rmsd 3.17983e-06 DD step 8494999 vol min/aver 0.344 load imb.: force 5.5% pme mesh/force 1.180 Step Time 8495000 16990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26921e+03 2.40822e+04 1.70107e+04 1.50984e+02 2.82168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39605e+04 -2.50571e+03 -1.48578e+05 5.56215e+02 -1.36153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49512e+04 -8.12018e+04 1.89283e+05 3.02532e+02 -7.18076e+01 Constr. rmsd 3.26111e-06 DD step 8499999 vol min/aver 0.353 load imb.: force 8.0% pme mesh/force 1.210 Step Time 8500000 17000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35759e+03 2.39820e+04 1.71494e+04 1.61836e+02 2.80987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39934e+04 -2.18409e+03 -1.47954e+05 5.64544e+02 -1.35106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58480e+04 -7.92584e+04 1.89089e+05 3.07469e+02 6.69947e+01 Constr. rmsd 3.24344e-06 DD step 8504999 vol min/aver 0.415 load imb.: force 5.6% pme mesh/force 1.192 Step Time 8505000 17010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48148e+03 2.42990e+04 1.67421e+04 1.87975e+02 2.79317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38178e+04 -2.32130e+03 -1.48744e+05 5.96528e+02 -1.35783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51833e+04 -8.05999e+04 1.89397e+05 3.03810e+02 -3.58046e+02 Constr. rmsd 3.26407e-06 DD step 8509999 vol min/aver 0.356 load imb.: force 6.9% pme mesh/force 1.188 Step Time 8510000 17020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24905e+03 2.39704e+04 1.68802e+04 1.95597e+02 2.76247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39176e+04 -1.95772e+03 -1.49064e+05 5.71687e+02 -1.36310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52030e+04 -8.11070e+04 1.89510e+05 3.03918e+02 1.91628e+02 Constr. rmsd 3.26352e-06 DD step 8514999 vol min/aver 0.403 load imb.: force 7.0% pme mesh/force 1.215 Step Time 8515000 17030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47928e+03 2.41608e+04 1.70520e+04 1.45366e+02 2.77633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37413e+04 -2.32372e+03 -1.47905e+05 5.61290e+02 -1.34795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54798e+04 -7.93148e+04 1.89721e+05 3.05442e+02 -5.96917e+02 Constr. rmsd 3.14342e-06 DD step 8519999 vol min/aver 0.373 load imb.: force 6.3% pme mesh/force 1.366 Step Time 8520000 17040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20102e+03 2.39570e+04 1.69670e+04 2.04289e+02 2.82026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37373e+04 -1.58153e+03 -1.49299e+05 5.93259e+02 -1.35875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49746e+04 -8.09008e+04 1.89713e+05 3.02661e+02 3.88153e+02 Constr. rmsd 3.23016e-06 DD step 8524999 vol min/aver 0.422 load imb.: force 4.9% pme mesh/force 1.299 Step Time 8525000 17050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45028e+03 2.38955e+04 1.68991e+04 1.54737e+02 2.80326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38518e+04 -2.38489e+03 -1.47910e+05 5.68221e+02 -1.35375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51552e+04 -8.02201e+04 1.89895e+05 3.03655e+02 -1.40280e+01 Constr. rmsd 3.10400e-06 DD step 8529999 vol min/aver 0.384 load imb.: force 8.8% pme mesh/force 1.266 Step Time 8530000 17060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53761e+03 2.38824e+04 1.68328e+04 1.62087e+02 2.84613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37309e+04 -2.50014e+03 -1.48033e+05 5.59836e+02 -1.35443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44669e+04 -8.09760e+04 1.90110e+05 2.99866e+02 3.43104e+02 Constr. rmsd 3.16085e-06 DD step 8534999 vol min/aver 0.416 load imb.: force 6.4% pme mesh/force 1.223 Step Time 8535000 17070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59581e+03 2.43077e+04 1.70280e+04 1.47083e+02 2.77389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39186e+04 -2.35690e+03 -1.48241e+05 5.67583e+02 -1.35097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54178e+04 -7.96790e+04 1.90202e+05 3.05101e+02 -4.21647e+01 Constr. rmsd 3.16790e-06 DD step 8539999 vol min/aver 0.390 load imb.: force 4.6% pme mesh/force 1.237 Step Time 8540000 17080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25604e+03 2.43913e+04 1.68541e+04 1.63576e+02 2.76577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39046e+04 -2.10775e+03 -1.48640e+05 6.10216e+02 -1.35611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48727e+04 -8.07383e+04 1.90303e+05 3.02100e+02 1.90150e+01 Constr. rmsd 3.09011e-06 DD step 8544999 vol min/aver 0.353 load imb.: force 5.2% pme mesh/force 1.289 Step Time 8545000 17090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41077e+03 2.44843e+04 1.69321e+04 2.17678e+02 2.74003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38636e+04 -2.08625e+03 -1.48574e+05 5.95981e+02 -1.35143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45780e+04 -8.05647e+04 1.90469e+05 3.00477e+02 3.77636e+01 Constr. rmsd 3.04907e-06 DD step 8549999 vol min/aver 0.450 load imb.: force 8.2% pme mesh/force 1.217 Step Time 8550000 17100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42027e+03 2.38550e+04 1.69237e+04 1.42811e+02 2.80556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37780e+04 -2.47426e+03 -1.48061e+05 5.83402e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42960e+04 -8.12870e+04 1.90498e+05 2.98925e+02 -2.70524e+02 Constr. rmsd 3.24475e-06 DD step 8554999 vol min/aver 0.461 load imb.: force 7.7% pme mesh/force 1.218 Step Time 8555000 17110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40175e+03 2.43915e+04 1.71085e+04 1.64568e+02 2.78149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37150e+04 -1.95940e+03 -1.48070e+05 5.96765e+02 -1.34300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52576e+04 -7.90420e+04 1.90793e+05 3.04219e+02 4.82991e+02 Constr. rmsd 3.17275e-06 DD step 8559999 vol min/aver 0.348 load imb.: force 7.8% pme mesh/force 1.176 Step Time 8560000 17120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35556e+03 2.38285e+04 1.68174e+04 1.89108e+02 2.80758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39034e+04 -2.15169e+03 -1.48492e+05 5.66450e+02 -1.35982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51244e+04 -8.08577e+04 1.91261e+05 3.03485e+02 2.81278e+02 Constr. rmsd 3.14739e-06 DD step 8564999 vol min/aver 0.349 load imb.: force 7.0% pme mesh/force 1.206 Step Time 8565000 17130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27246e+03 2.39807e+04 1.70700e+04 1.63341e+02 2.88316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39127e+04 -2.14589e+03 -1.48689e+05 5.87058e+02 -1.35791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49748e+04 -8.08163e+04 1.91469e+05 3.02662e+02 3.69413e+02 Constr. rmsd 3.18365e-06 DD step 8569999 vol min/aver 0.370 load imb.: force 7.2% pme mesh/force 1.213 Step Time 8570000 17140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42182e+03 2.42253e+04 1.68467e+04 1.67250e+02 2.78269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36424e+04 -1.45287e+03 -1.49063e+05 6.13957e+02 -1.35101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49390e+04 -8.01618e+04 1.91268e+05 3.02465e+02 2.83662e+01 Constr. rmsd 3.03053e-06 DD step 8574999 vol min/aver 0.395 load imb.: force 7.5% pme mesh/force 1.241 Step Time 8575000 17150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37991e+03 2.39523e+04 1.68673e+04 1.68545e+02 2.76985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37988e+04 -1.60352e+03 -1.48805e+05 6.35789e+02 -1.35433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42386e+04 -8.11948e+04 1.91398e+05 2.98608e+02 1.35909e+02 Constr. rmsd 3.05638e-06 DD step 8579999 vol min/aver 0.353 load imb.: force 6.7% pme mesh/force 1.445 Step Time 8580000 17160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27069e+03 2.40364e+04 1.69647e+04 1.62912e+02 2.75071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40165e+04 -2.55965e+03 -1.48038e+05 5.85384e+02 -1.35843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46042e+04 -8.12393e+04 1.91692e+05 3.00621e+02 -2.85357e+02 Constr. rmsd 3.20207e-06 DD step 8584999 vol min/aver 0.389 load imb.: force 7.6% pme mesh/force 1.275 Step Time 8585000 17170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54167e+03 2.41250e+04 1.68842e+04 1.47874e+02 2.77798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37844e+04 -2.29953e+03 -1.49084e+05 6.03061e+02 -1.36088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47988e+04 -8.12891e+04 1.91922e+05 3.01693e+02 -7.74481e+01 Constr. rmsd 3.15387e-06 DD step 8589999 vol min/aver 0.381 load imb.: force 8.0% pme mesh/force 1.339 Step Time 8590000 17180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15330e+03 2.41202e+04 1.70106e+04 1.78229e+02 2.80158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37752e+04 -2.04020e+03 -1.48988e+05 5.75724e+02 -1.35963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43460e+04 -8.16175e+04 1.91870e+05 2.99200e+02 2.03681e+02 Constr. rmsd 3.25627e-06 DD step 8594999 vol min/aver 0.400 load imb.: force 5.6% pme mesh/force 1.207 Step Time 8595000 17190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48049e+03 2.39117e+04 1.68878e+04 1.55184e+02 2.81415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36378e+04 -2.42459e+03 -1.48690e+05 5.74532e+02 -1.35928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53614e+04 -8.05670e+04 1.92217e+05 3.04790e+02 2.39597e+02 Constr. rmsd 3.23749e-06 DD step 8599999 vol min/aver 0.333 load imb.: force 7.1% pme mesh/force 1.228 Step Time 8600000 17200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65083e+03 2.41237e+04 1.67892e+04 1.50501e+02 2.90451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35802e+04 -2.62572e+03 -1.47957e+05 5.73404e+02 -1.34971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47490e+04 -8.02218e+04 1.92208e+05 3.01418e+02 -2.96915e+02 Constr. rmsd 3.14736e-06 DD step 8604999 vol min/aver 0.349 load imb.: force 8.1% pme mesh/force 1.195 Step Time 8605000 17210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47106e+03 2.40764e+04 1.68705e+04 1.71712e+02 2.72752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36901e+04 -1.80497e+03 -1.49418e+05 5.91018e+02 -1.36005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49747e+04 -8.10302e+04 1.92608e+05 3.02661e+02 -4.55657e+01 Constr. rmsd 3.03354e-06 DD step 8609999 vol min/aver 0.322 load imb.: force 5.5% pme mesh/force 1.191 Step Time 8610000 17220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53065e+03 2.42614e+04 1.67940e+04 1.57082e+02 2.74904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37044e+04 -1.99849e+03 -1.49038e+05 5.84157e+02 -1.35664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51268e+04 -8.05373e+04 1.92755e+05 3.03499e+02 -9.53042e+01 Constr. rmsd 3.30768e-06 DD step 8614999 vol min/aver 0.319 load imb.: force 5.2% pme mesh/force 1.213 Step Time 8615000 17230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40630e+03 2.41887e+04 1.68957e+04 1.15359e+02 2.74704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39484e+04 -2.01179e+03 -1.48760e+05 5.48899e+02 -1.35819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50011e+04 -8.08175e+04 1.92569e+05 3.02807e+02 -1.25773e+02 Constr. rmsd 3.26268e-06 DD step 8619999 vol min/aver 0.433 load imb.: force 7.1% pme mesh/force 1.244 Step Time 8620000 17240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44310e+03 2.39976e+04 1.68563e+04 2.01477e+02 2.76652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34777e+04 -1.41489e+03 -1.48638e+05 5.78206e+02 -1.34687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53674e+04 -7.93200e+04 1.92969e+05 3.04823e+02 -1.22096e+02 Constr. rmsd 3.16228e-06 DD step 8624999 vol min/aver 0.307 load imb.: force 6.7% pme mesh/force 1.301 Step Time 8625000 17250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40324e+03 2.40031e+04 1.69606e+04 2.12242e+02 2.81672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37197e+04 -2.32547e+03 -1.48171e+05 6.05164e+02 -1.35215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51545e+04 -8.00604e+04 1.93116e+05 3.03651e+02 -1.82925e+01 Constr. rmsd 3.20169e-06 DD step 8629999 vol min/aver 0.343 load imb.: force 14.2% pme mesh/force 1.246 Step Time 8630000 17260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38450e+03 2.36311e+04 1.69640e+04 1.60028e+02 2.86484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34910e+04 -2.39789e+03 -1.48558e+05 5.59046e+02 -1.35883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51131e+04 -8.07700e+04 1.93155e+05 3.03423e+02 -5.37622e+00 Constr. rmsd 3.35509e-06 DD step 8634999 vol min/aver 0.338 load imb.: force 5.7% pme mesh/force 1.198 Step Time 8635000 17270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38342e+03 2.36881e+04 1.68214e+04 1.77175e+02 2.83835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37267e+04 -2.30709e+03 -1.48372e+05 5.72050e+02 -1.35925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46011e+04 -8.13236e+04 1.93381e+05 3.00604e+02 -3.18948e+02 Constr. rmsd 3.03792e-06 DD step 8639999 vol min/aver 0.325 load imb.: force 7.6% pme mesh/force 1.213 Step Time 8640000 17280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37989e+03 2.38600e+04 1.67620e+04 1.59241e+02 2.73557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38633e+04 -2.17472e+03 -1.48438e+05 5.81661e+02 -1.35997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41811e+04 -8.18161e+04 1.93564e+05 2.98292e+02 -3.36352e+02 Constr. rmsd 3.14163e-06 DD step 8644999 vol min/aver 0.333 load imb.: force 6.2% pme mesh/force 1.418 Step Time 8645000 17290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53487e+03 2.35751e+04 1.67819e+04 1.56770e+02 2.81424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36306e+04 -1.72563e+03 -1.48922e+05 5.90710e+02 -1.35825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49997e+04 -8.08250e+04 1.93629e+05 3.02799e+02 1.68954e+01 Constr. rmsd 3.05591e-06 DD step 8649999 vol min/aver 0.326 load imb.: force 7.3% pme mesh/force 1.231 Step Time 8650000 17300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34031e+03 2.44060e+04 1.69315e+04 2.11896e+02 2.86374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33974e+04 -2.10211e+03 -1.48023e+05 5.92689e+02 -1.34177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47399e+04 -7.94369e+04 1.93722e+05 3.01369e+02 -3.12255e+02 Constr. rmsd 3.15220e-06 DD step 8654999 vol min/aver 0.331 load imb.: force 7.2% pme mesh/force 1.257 Step Time 8655000 17310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41780e+03 2.35971e+04 1.66654e+04 1.95307e+02 2.70959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37950e+04 -1.90221e+03 -1.48388e+05 5.75657e+02 -1.35925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52813e+04 -8.06432e+04 1.93901e+05 3.04349e+02 7.58347e+00 Constr. rmsd 3.26405e-06 DD step 8659999 vol min/aver 0.308 load imb.: force 8.7% pme mesh/force 1.200 Step Time 8660000 17320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25379e+03 2.38054e+04 1.69403e+04 1.81035e+02 2.84651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38199e+04 -1.76699e+03 -1.49396e+05 5.86561e+02 -1.36370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44626e+04 -8.19071e+04 1.94298e+05 2.99842e+02 7.37664e+01 Constr. rmsd 3.01716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8664999 vol min/aver 0.293! load imb.: force 9.6% pme mesh/force 1.216 Step Time 8665000 17330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39065e+03 2.42298e+04 1.68758e+04 1.71330e+02 2.84124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37528e+04 -2.63041e+03 -1.47621e+05 6.02352e+02 -1.34893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46483e+04 -8.02443e+04 1.94342e+05 3.00864e+02 -1.41087e+02 Constr. rmsd 3.18697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8669999 vol min/aver 0.302! load imb.: force 7.5% pme mesh/force 1.220 Step Time 8670000 17340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35778e+03 2.43116e+04 1.68407e+04 1.63806e+02 2.79179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37265e+04 -2.10102e+03 -1.48593e+05 6.34400e+02 -1.35320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47240e+04 -8.05962e+04 1.94625e+05 3.01281e+02 3.76654e+02 Constr. rmsd 3.06939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8674999 vol min/aver 0.298! load imb.: force 4.1% pme mesh/force 1.194 Step Time 8675000 17350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39612e+03 2.43555e+04 1.70241e+04 1.77683e+02 2.88982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37260e+04 -1.99222e+03 -1.47889e+05 5.88648e+02 -1.34175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58974e+04 -7.82778e+04 1.94679e+05 3.07741e+02 7.07089e+01 Constr. rmsd 3.27481e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8679999 vol min/aver 0.289! load imb.: force 6.6% pme mesh/force 1.182 Step Time 8680000 17360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17124e+03 2.37900e+04 1.66728e+04 1.78100e+02 2.82692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34581e+04 -1.69562e+03 -1.49847e+05 5.79533e+02 -1.36782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49276e+04 -8.18545e+04 1.94844e+05 3.02402e+02 -3.96863e+01 Constr. rmsd 3.21907e-06 DD step 8684999 vol min/aver 0.326 load imb.: force 5.9% pme mesh/force 1.239 Step Time 8685000 17370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27450e+03 2.42377e+04 1.70062e+04 2.07789e+02 2.77245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32884e+04 -2.20093e+03 -1.48952e+05 5.79428e+02 -1.35363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49559e+04 -8.04070e+04 1.94921e+05 3.02558e+02 -4.02187e+02 Constr. rmsd 3.18018e-06 DD step 8689999 vol min/aver 0.355 load imb.: force 7.5% pme mesh/force 1.238 Step Time 8690000 17380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17875e+03 2.38371e+04 1.67762e+04 1.73471e+02 2.75293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37768e+04 -2.44632e+03 -1.48754e+05 5.74252e+02 -1.36684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49646e+04 -8.17198e+04 1.95348e+05 3.02606e+02 -4.58949e+01 Constr. rmsd 3.16736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8694999 vol min/aver 0.293! load imb.: force 10.2% pme mesh/force 1.244 Step Time 8695000 17390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44784e+03 2.41039e+04 1.69408e+04 1.19919e+02 2.68977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33421e+04 -1.86737e+03 -1.48505e+05 5.88210e+02 -1.34824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57328e+04 -7.90913e+04 1.95194e+05 3.06835e+02 -5.67549e+02 Constr. rmsd 3.27974e-06 DD step 8699999 vol min/aver 0.316 load imb.: force 5.6% pme mesh/force 1.263 Step Time 8700000 17400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32938e+03 2.42394e+04 1.69157e+04 1.58234e+02 2.93227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35352e+04 -2.24395e+03 -1.48341e+05 6.13194e+02 -1.34932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48334e+04 -8.00989e+04 1.95523e+05 3.01883e+02 4.27173e+02 Constr. rmsd 3.11962e-06 DD step 8704999 vol min/aver 0.317 load imb.: force 5.4% pme mesh/force 1.247 Step Time 8705000 17410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32224e+03 2.41542e+04 1.68783e+04 1.91610e+02 2.96383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32871e+04 -2.66014e+03 -1.47796e+05 5.85777e+02 -1.34647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52432e+04 -7.94040e+04 1.95525e+05 3.04140e+02 -4.10219e+02 Constr. rmsd 3.42948e-06 DD step 8709999 vol min/aver 0.311 load imb.: force 8.6% pme mesh/force 1.389 Step Time 8710000 17420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25593e+03 2.41598e+04 1.70009e+04 1.66650e+02 2.78240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40620e+04 -2.10516e+03 -1.48507e+05 5.40545e+02 -1.35768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46589e+04 -8.11087e+04 1.96008e+05 3.00922e+02 2.29967e+02 Constr. rmsd 3.09554e-06 DD step 8714999 vol min/aver 0.335 load imb.: force 8.5% pme mesh/force 1.269 Step Time 8715000 17430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34466e+03 2.36549e+04 1.68376e+04 1.59155e+02 2.87824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36789e+04 -2.58378e+03 -1.47580e+05 5.94483e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47849e+04 -8.05890e+04 1.95801e+05 3.01616e+02 -7.60738e+01 Constr. rmsd 3.22391e-06 DD step 8719999 vol min/aver 0.303 load imb.: force 8.8% pme mesh/force 1.293 Step Time 8720000 17440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46530e+03 2.40168e+04 1.66470e+04 1.78637e+02 2.76953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34726e+04 -2.49253e+03 -1.48302e+05 6.13872e+02 -1.35576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46900e+04 -8.08859e+04 1.96068e+05 3.01094e+02 1.74881e+01 Constr. rmsd 3.15369e-06 DD step 8724999 vol min/aver 0.320 load imb.: force 4.2% pme mesh/force 1.244 Step Time 8725000 17450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50257e+03 2.37145e+04 1.69769e+04 1.42939e+02 2.73361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36090e+04 -2.86991e+03 -1.47875e+05 5.56573e+02 -1.35727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45031e+04 -8.12235e+04 1.96380e+05 3.00065e+02 6.67172e+01 Constr. rmsd 2.97865e-06 DD step 8729999 vol min/aver 0.371 load imb.: force 7.8% pme mesh/force 1.218 Step Time 8730000 17460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36173e+03 2.38431e+04 1.69771e+04 1.65113e+02 2.86240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37020e+04 -2.56574e+03 -1.48201e+05 5.71686e+02 -1.35688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42994e+04 -8.13887e+04 1.96611e+05 2.98943e+02 1.43059e+02 Constr. rmsd 3.05356e-06 DD step 8734999 vol min/aver 0.323 load imb.: force 18.5% pme mesh/force 1.077 Step Time 8735000 17470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55474e+03 2.38089e+04 1.71154e+04 1.81899e+02 2.86271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37978e+04 -2.22769e+03 -1.48442e+05 5.79310e+02 -1.35364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50767e+04 -8.02875e+04 1.96684e+05 3.03223e+02 -3.29354e+02 Constr. rmsd 3.20434e-06 DD step 8739999 vol min/aver 0.451 load imb.: force 5.6% pme mesh/force 1.246 Step Time 8740000 17480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38937e+03 2.37464e+04 1.68888e+04 1.50112e+02 2.92413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34545e+04 -2.19048e+03 -1.48450e+05 6.15957e+02 -1.35381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51550e+04 -8.02256e+04 1.96875e+05 3.03654e+02 3.22859e+02 Constr. rmsd 3.25214e-06 DD step 8744999 vol min/aver 0.391 load imb.: force 8.6% pme mesh/force 1.328 Step Time 8745000 17490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37545e+03 2.41338e+04 1.70603e+04 1.84702e+02 2.74216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40560e+04 -2.88028e+03 -1.47891e+05 6.22696e+02 -1.35708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50437e+04 -8.06643e+04 1.96924e+05 3.03041e+02 -3.94214e+02 Constr. rmsd 3.18648e-06 DD step 8749999 vol min/aver 0.446 load imb.: force 6.3% pme mesh/force 1.266 Step Time 8750000 17500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40221e+03 2.40434e+04 1.67614e+04 1.55029e+02 2.76106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37977e+04 -3.13324e+03 -1.47993e+05 5.78514e+02 -1.36223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46257e+04 -8.15971e+04 1.97065e+05 3.00740e+02 -5.85690e+02 Constr. rmsd 3.16134e-06 DD step 8754999 vol min/aver 0.409 load imb.: force 7.3% pme mesh/force 1.245 Step Time 8755000 17510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35159e+03 2.40328e+04 1.69397e+04 1.71409e+02 2.91268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39430e+04 -2.24061e+03 -1.48900e+05 5.61269e+02 -1.36114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45877e+04 -8.15267e+04 1.97383e+05 3.00531e+02 2.84620e+02 Constr. rmsd 3.23508e-06 DD step 8759999 vol min/aver 0.336 load imb.: force 5.1% pme mesh/force 1.246 Step Time 8760000 17520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40271e+03 2.38858e+04 1.69604e+04 1.80945e+02 2.82511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40228e+04 -1.97785e+03 -1.48061e+05 5.71985e+02 -1.35235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55547e+04 -7.96799e+04 1.97396e+05 3.05854e+02 5.52871e+02 Constr. rmsd 3.28619e-06 DD step 8764999 vol min/aver 0.344 load imb.: force 5.9% pme mesh/force 1.241 Step Time 8765000 17530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31476e+03 2.40380e+04 1.68943e+04 1.32883e+02 2.93171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37215e+04 -2.44171e+03 -1.48176e+05 5.42061e+02 -1.35485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49441e+04 -8.05412e+04 1.97664e+05 3.02493e+02 4.73434e+02 Constr. rmsd 3.27447e-06 DD step 8769999 vol min/aver 0.371 load imb.: force 5.6% pme mesh/force 1.203 Step Time 8770000 17540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36890e+03 2.37563e+04 1.68289e+04 1.53104e+02 2.88810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35075e+04 -2.41030e+03 -1.48401e+05 5.94245e+02 -1.35730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45914e+04 -8.11381e+04 1.97771e+05 3.00551e+02 2.20021e+00 Constr. rmsd 3.10264e-06 DD step 8774999 vol min/aver 0.344 load imb.: force 5.1% pme mesh/force 1.258 Step Time 8775000 17550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38732e+03 2.40472e+04 1.71175e+04 1.91272e+02 2.80107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36546e+04 -2.41776e+03 -1.48008e+05 5.68319e+02 -1.34968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51576e+04 -7.98105e+04 1.97994e+05 3.03668e+02 -1.30433e+02 Constr. rmsd 3.28082e-06 DD step 8779999 vol min/aver 0.320 load imb.: force 10.2% pme mesh/force 1.377 Step Time 8780000 17560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41341e+03 2.39615e+04 1.70593e+04 1.98811e+02 2.81236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37591e+04 -2.21892e+03 -1.47948e+05 5.83756e+02 -1.34897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47987e+04 -8.00986e+04 1.98041e+05 3.01692e+02 3.90912e+02 Constr. rmsd 3.23627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8784999 vol min/aver 0.291! load imb.: force 8.6% pme mesh/force 1.342 Step Time 8785000 17570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29539e+03 2.42179e+04 1.70923e+04 1.80053e+02 2.89768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38834e+04 -3.29187e+03 -1.47183e+05 6.00174e+02 -1.35075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47764e+04 -8.02983e+04 1.98072e+05 3.01570e+02 -1.86421e+02 Constr. rmsd 3.18066e-06 DD step 8789999 vol min/aver 0.333 load imb.: force 7.6% pme mesh/force 1.208 Step Time 8790000 17580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21473e+03 2.42572e+04 1.68659e+04 1.59058e+02 2.80220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36393e+04 -2.66924e+03 -1.47857e+05 6.03680e+02 -1.35262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50126e+04 -8.02499e+04 1.98139e+05 3.02870e+02 -8.70712e+01 Constr. rmsd 3.38575e-06 DD step 8794999 vol min/aver 0.327 load imb.: force 7.7% pme mesh/force 1.257 Step Time 8795000 17590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48744e+03 2.38352e+04 1.69053e+04 1.85993e+02 2.84489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37589e+04 -1.98444e+03 -1.48916e+05 6.06171e+02 -1.35794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52748e+04 -8.05194e+04 1.98344e+05 3.04314e+02 -1.70931e+02 Constr. rmsd 2.97308e-06 DD step 8799999 vol min/aver 0.333 load imb.: force 4.6% pme mesh/force 1.200 Step Time 8800000 17600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41375e+03 2.39274e+04 1.68116e+04 1.85902e+02 2.80825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37543e+04 -2.16653e+03 -1.48549e+05 5.76667e+02 -1.35746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49688e+04 -8.07771e+04 1.98821e+05 3.02629e+02 3.37220e+02 Constr. rmsd 3.12872e-06 DD step 8804999 vol min/aver 0.322 load imb.: force 9.1% pme mesh/force 1.404 Step Time 8805000 17610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53408e+03 2.36501e+04 1.68153e+04 1.50445e+02 2.88526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40472e+04 -1.95037e+03 -1.48370e+05 6.21404e+02 -1.35711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43748e+04 -8.13359e+04 1.98659e+05 2.99359e+02 2.69301e+02 Constr. rmsd 3.16592e-06 DD step 8809999 vol min/aver 0.383 load imb.: force 5.7% pme mesh/force 1.178 Step Time 8810000 17620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33482e+03 2.40391e+04 1.68373e+04 1.73068e+02 2.87884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41483e+04 -2.01332e+03 -1.48115e+05 5.57768e+02 -1.35456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49995e+04 -8.04564e+04 1.98889e+05 3.02797e+02 9.91280e+01 Constr. rmsd 3.35408e-06 DD step 8814999 vol min/aver 0.320 load imb.: force 7.7% pme mesh/force 1.237 Step Time 8815000 17630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41513e+03 2.38139e+04 1.68940e+04 2.00393e+02 2.80314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38796e+04 -2.51372e+03 -1.47902e+05 6.34106e+02 -1.35535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57375e+04 -7.97972e+04 1.99032e+05 3.06861e+02 -9.38913e+01 Constr. rmsd 3.28666e-06 DD step 8819999 vol min/aver 0.357 load imb.: force 5.8% pme mesh/force 1.209 Step Time 8820000 17640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40506e+03 2.39361e+04 1.69480e+04 1.84901e+02 2.80415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38845e+04 -2.53802e+03 -1.48058e+05 5.84560e+02 -1.35618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49399e+04 -8.06782e+04 1.99064e+05 3.02470e+02 -1.06136e+02 Constr. rmsd 3.20548e-06 DD step 8824999 vol min/aver 0.342 load imb.: force 5.2% pme mesh/force 1.203 Step Time 8825000 17650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51141e+03 2.37017e+04 1.69477e+04 1.83201e+02 2.84377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35897e+04 -2.85805e+03 -1.47594e+05 6.24805e+02 -1.35230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47858e+04 -8.04438e+04 1.99186e+05 3.01621e+02 -1.39197e+02 Constr. rmsd 3.27452e-06 DD step 8829999 vol min/aver 0.379 load imb.: force 8.1% pme mesh/force 1.216 Step Time 8830000 17660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28989e+03 2.40640e+04 1.71332e+04 1.83448e+02 2.82248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36449e+04 -2.23385e+03 -1.48954e+05 5.78243e+02 -1.35761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50197e+04 -8.07414e+04 1.99599e+05 3.02909e+02 -2.92271e+02 Constr. rmsd 3.20803e-06 DD step 8834999 vol min/aver 0.361 load imb.: force 11.4% pme mesh/force 1.214 Step Time 8835000 17670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37679e+03 2.41968e+04 1.69581e+04 1.63613e+02 2.82979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37864e+04 -2.56175e+03 -1.47966e+05 5.60356e+02 -1.35229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55597e+04 -7.96692e+04 1.99872e+05 3.05882e+02 3.72910e+02 Constr. rmsd 3.18650e-06 DD step 8839999 vol min/aver 0.355 load imb.: force 6.1% pme mesh/force 1.252 Step Time 8840000 17680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35929e+03 2.38706e+04 1.67830e+04 1.75647e+02 2.83959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33489e+04 -1.31880e+03 -1.49828e+05 5.58996e+02 -1.35908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48594e+04 -8.10488e+04 1.99779e+05 3.02026e+02 2.93015e+02 Constr. rmsd 3.08927e-06 DD step 8844999 vol min/aver 0.433 load imb.: force 7.3% pme mesh/force 1.296 Step Time 8845000 17690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37407e+03 2.40875e+04 1.69202e+04 1.98814e+02 2.81678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33992e+04 -2.12946e+03 -1.48639e+05 5.91353e+02 -1.35179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48576e+04 -8.03214e+04 2.00015e+05 3.02017e+02 -2.85718e+02 Constr. rmsd 3.29638e-06 DD step 8849999 vol min/aver 0.435 load imb.: force 7.2% pme mesh/force 1.262 Step Time 8850000 17700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37901e+03 2.40762e+04 1.70439e+04 1.64683e+02 2.85320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34967e+04 -2.25243e+03 -1.49464e+05 6.03408e+02 -1.36093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42258e+04 -8.18674e+04 2.00411e+05 2.98538e+02 3.16354e+02 Constr. rmsd 3.10397e-06 DD step 8854999 vol min/aver 0.363 load imb.: force 5.7% pme mesh/force 1.240 Step Time 8855000 17710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33528e+03 2.42615e+04 1.67682e+04 1.68160e+02 2.81712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35049e+04 -2.32473e+03 -1.48366e+05 5.71271e+02 -1.35274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44552e+04 -8.08192e+04 2.00185e+05 2.99801e+02 -2.32016e+02 Constr. rmsd 3.21853e-06 DD step 8859999 vol min/aver 0.496 load imb.: force 4.8% pme mesh/force 1.256 Step Time 8860000 17720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42645e+03 2.40719e+04 1.70409e+04 1.42875e+02 2.88423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36070e+04 -2.39341e+03 -1.47467e+05 5.60132e+02 -1.34340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52707e+04 -7.90698e+04 2.00430e+05 3.04291e+02 4.86134e+02 Constr. rmsd 3.18387e-06 DD step 8864999 vol min/aver 0.464 load imb.: force 8.7% pme mesh/force 1.226 Step Time 8865000 17730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45109e+03 2.39488e+04 1.71500e+04 1.79516e+02 2.97611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33178e+04 -2.28561e+03 -1.47814e+05 6.18058e+02 -1.34093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55673e+04 -7.85261e+04 2.00555e+05 3.05924e+02 2.93415e+02 Constr. rmsd 3.21038e-06 DD step 8869999 vol min/aver 0.358 load imb.: force 6.8% pme mesh/force 1.208 Step Time 8870000 17740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32921e+03 2.40112e+04 1.69901e+04 1.76690e+02 2.84709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34448e+04 -2.82601e+03 -1.47905e+05 5.79575e+02 -1.35242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54412e+04 -7.98006e+04 2.00759e+05 3.05230e+02 -5.79146e+02 Constr. rmsd 3.18430e-06 DD step 8874999 vol min/aver 0.320 load imb.: force 5.8% pme mesh/force 1.226 Step Time 8875000 17750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12379e+03 2.39262e+04 1.70678e+04 1.43797e+02 2.83318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32319e+04 -1.81235e+03 -1.49744e+05 5.51754e+02 -1.36141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45852e+04 -8.15563e+04 2.01067e+05 3.00517e+02 -1.04436e+02 Constr. rmsd 3.09220e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8879999 vol min/aver 0.309! load imb.: force 8.6% pme mesh/force 1.208 Step Time 8880000 17760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24149e+03 2.39826e+04 1.68194e+04 1.82540e+02 2.80116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34410e+04 -2.00398e+03 -1.49117e+05 6.34985e+02 -1.35900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44089e+04 -8.14911e+04 2.01161e+05 2.99546e+02 2.23052e+02 Constr. rmsd 3.02111e-06 DD step 8884999 vol min/aver 0.359 load imb.: force 6.7% pme mesh/force 1.192 Step Time 8885000 17770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28433e+03 2.39900e+04 1.68854e+04 1.79580e+02 2.75154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36493e+04 -2.42124e+03 -1.48061e+05 5.93685e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48173e+04 -8.06297e+04 2.01288e+05 3.01794e+02 2.21053e+02 Constr. rmsd 3.13017e-06 DD step 8889999 vol min/aver 0.339 load imb.: force 7.6% pme mesh/force 1.214 Step Time 8890000 17780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32476e+03 2.40181e+04 1.69825e+04 1.67560e+02 2.83868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34699e+04 -2.84745e+03 -1.48580e+05 5.59792e+02 -1.36006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50938e+04 -8.09124e+04 2.01450e+05 3.03317e+02 -1.03631e+02 Constr. rmsd 3.29028e-06 DD step 8894999 vol min/aver 0.353 load imb.: force 6.7% pme mesh/force 1.198 Step Time 8895000 17790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36845e+03 2.41063e+04 1.70031e+04 1.39069e+02 2.90036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35068e+04 -2.47705e+03 -1.49211e+05 5.66263e+02 -1.36111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57479e+04 -8.03631e+04 2.01778e+05 3.06918e+02 8.37580e+01 Constr. rmsd 3.27599e-06 DD step 8899999 vol min/aver 0.338 load imb.: force 5.2% pme mesh/force 1.405 Step Time 8900000 17800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32315e+03 2.39416e+04 1.69372e+04 1.55604e+02 2.86016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33484e+04 -2.31427e+03 -1.47996e+05 5.33389e+02 -1.34908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47070e+04 -8.02010e+04 2.01614e+05 3.01187e+02 3.38705e+01 Constr. rmsd 3.23382e-06 DD step 8904999 vol min/aver 0.308 load imb.: force 5.9% pme mesh/force 1.252 Step Time 8905000 17810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25922e+03 2.39010e+04 1.68791e+04 1.51758e+02 2.88816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39841e+04 -2.81793e+03 -1.47145e+05 5.87209e+02 -1.35280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52229e+04 -8.00573e+04 2.01869e+05 3.04028e+02 1.68761e+02 Constr. rmsd 3.15085e-06 DD step 8909999 vol min/aver 0.351 load imb.: force 8.0% pme mesh/force 1.258 Step Time 8910000 17820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38019e+03 2.37464e+04 1.66159e+04 1.39284e+02 2.79620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37437e+04 -2.23047e+03 -1.49090e+05 5.65245e+02 -1.36821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46683e+04 -8.21525e+04 2.02058e+05 3.00974e+02 -4.88308e+02 Constr. rmsd 3.23498e-06 DD step 8914999 vol min/aver 0.338 load imb.: force 5.9% pme mesh/force 1.274 Step Time 8915000 17830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39041e+03 2.40687e+04 1.69942e+04 1.60690e+02 2.87349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39832e+04 -2.48325e+03 -1.47914e+05 5.59298e+02 -1.35334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49528e+04 -8.03809e+04 2.02227e+05 3.02541e+02 4.47521e+02 Constr. rmsd 3.22856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8919999 vol min/aver 0.300! load imb.: force 5.6% pme mesh/force 1.175 Step Time 8920000 17840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41323e+03 2.38061e+04 1.67991e+04 1.56316e+02 2.76112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36466e+04 -2.37003e+03 -1.48358e+05 6.41937e+02 -1.35796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49551e+04 -8.08414e+04 2.02313e+05 3.02553e+02 -4.67634e+02 Constr. rmsd 3.25328e-06 DD step 8924999 vol min/aver 0.382 load imb.: force 7.0% pme mesh/force 1.182 Step Time 8925000 17850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33351e+03 2.39113e+04 1.69030e+04 1.74736e+02 2.78179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37647e+04 -2.56640e+03 -1.48273e+05 5.98982e+02 -1.35901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51644e+04 -8.07367e+04 2.02458e+05 3.03706e+02 -4.00370e+02 Constr. rmsd 3.20268e-06 DD step 8929999 vol min/aver 0.476 load imb.: force 5.2% pme mesh/force 1.300 Step Time 8930000 17860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31706e+03 2.43229e+04 1.68675e+04 1.57472e+02 2.89915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34851e+04 -2.79428e+03 -1.48673e+05 6.32693e+02 -1.35755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48037e+04 -8.09517e+04 2.02594e+05 3.01720e+02 -1.38636e+02 Constr. rmsd 3.20007e-06 DD step 8934999 vol min/aver 0.377 load imb.: force 4.9% pme mesh/force 1.225 Step Time 8935000 17870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45701e+03 2.42770e+04 1.70058e+04 1.78512e+02 2.85262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37723e+04 -2.39702e+03 -1.47982e+05 6.08487e+02 -1.34772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56264e+04 -7.91452e+04 2.02798e+05 3.06249e+02 3.12404e+02 Constr. rmsd 3.43370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 8939999 vol min/aver 0.324! load imb.: force 11.9% pme mesh/force 1.210 Step Time 8940000 17880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33883e+03 2.38698e+04 1.69652e+04 1.72662e+02 2.93349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35134e+04 -2.17555e+03 -1.48780e+05 5.93055e+02 -1.35596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54612e+04 -8.01347e+04 2.03147e+05 3.05340e+02 4.92055e+00 Constr. rmsd 3.18492e-06 DD step 8944999 vol min/aver 0.323 load imb.: force 7.1% pme mesh/force 1.235 Step Time 8945000 17890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50398e+03 2.43141e+04 1.68296e+04 1.55459e+02 2.77695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39043e+04 -2.98671e+03 -1.46524e+05 6.03466e+02 -1.34231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52310e+04 -7.90002e+04 2.02912e+05 3.04072e+02 -3.35433e+02 Constr. rmsd 3.15839e-06 DD step 8949999 vol min/aver 0.373 load imb.: force 13.3% pme mesh/force 1.104 Step Time 8950000 17900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41745e+03 2.37814e+04 1.68874e+04 1.58892e+02 2.85319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40256e+04 -2.09977e+03 -1.48146e+05 5.56196e+02 -1.35617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51347e+04 -8.04825e+04 2.03070e+05 3.03542e+02 -3.16370e+01 Constr. rmsd 3.26433e-06 DD step 8954999 vol min/aver 0.340 load imb.: force 12.7% pme mesh/force 1.202 Step Time 8955000 17910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37040e+03 2.38213e+04 1.67147e+04 2.01430e+02 2.75951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36847e+04 -2.07504e+03 -1.47984e+05 5.96282e+02 -1.35280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52392e+04 -8.00411e+04 2.03259e+05 3.04118e+02 -2.49759e+01 Constr. rmsd 3.23908e-06 DD step 8959999 vol min/aver 0.320 load imb.: force 7.6% pme mesh/force 1.185 Step Time 8960000 17920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39460e+03 2.40338e+04 1.68112e+04 1.65642e+02 2.85700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37709e+04 -2.03637e+03 -1.48845e+05 5.87863e+02 -1.35802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50424e+04 -8.07594e+04 2.03420e+05 3.03034e+02 1.53185e+02 Constr. rmsd 3.11645e-06 DD step 8964999 vol min/aver 0.374 load imb.: force 8.9% pme mesh/force 1.344 Step Time 8965000 17930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58619e+03 2.43825e+04 1.68899e+04 1.67036e+02 2.72317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36792e+04 -3.03095e+03 -1.47660e+05 6.06263e+02 -1.35015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44787e+04 -8.05362e+04 2.03560e+05 2.99931e+02 -6.53073e+02 Constr. rmsd 2.99364e-06 DD step 8969999 vol min/aver 0.333 load imb.: force 6.7% pme mesh/force 1.251 Step Time 8970000 17940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39600e+03 2.40260e+04 1.69230e+04 1.96917e+02 2.70905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35664e+04 -2.16011e+03 -1.48714e+05 5.85407e+02 -1.35604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44556e+04 -8.11483e+04 2.03769e+05 2.99803e+02 -2.29985e+02 Constr. rmsd 3.09724e-06 DD step 8974999 vol min/aver 0.361 load imb.: force 7.1% pme mesh/force 1.315 Step Time 8975000 17950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43627e+03 2.36349e+04 1.66951e+04 1.52170e+02 2.93768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34124e+04 -2.16341e+03 -1.48520e+05 5.87994e+02 -1.35652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52787e+04 -8.03728e+04 2.04129e+05 3.04335e+02 4.30352e+02 Constr. rmsd 3.18683e-06 DD step 8979999 vol min/aver 0.387 load imb.: force 6.0% pme mesh/force 1.227 Step Time 8980000 17960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43195e+03 2.39528e+04 1.68261e+04 1.55041e+02 2.78451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34501e+04 -2.16630e+03 -1.48852e+05 6.15227e+02 -1.35702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46173e+04 -8.10849e+04 2.04337e+05 3.00694e+02 7.66591e+01 Constr. rmsd 3.26953e-06 DD step 8984999 vol min/aver 0.338 load imb.: force 9.2% pme mesh/force 1.186 Step Time 8985000 17970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33008e+03 2.38807e+04 1.68423e+04 1.53398e+02 2.85022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33919e+04 -2.26365e+03 -1.49174e+05 5.54934e+02 -1.36218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49060e+04 -8.13124e+04 2.04322e+05 3.02283e+02 6.44295e+01 Constr. rmsd 3.06994e-06 DD step 8989999 vol min/aver 0.327 load imb.: force 9.0% pme mesh/force 1.167 Step Time 8990000 17980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29674e+03 2.40670e+04 1.67054e+04 1.80970e+02 2.85691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37243e+04 -2.14394e+03 -1.49281e+05 6.07269e+02 -1.36435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48449e+04 -8.15897e+04 2.04505e+05 3.01947e+02 1.76285e+02 Constr. rmsd 3.19030e-06 DD step 8994999 vol min/aver 0.349 load imb.: force 4.9% pme mesh/force 1.239 Step Time 8995000 17990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31848e+03 2.40623e+04 1.65322e+04 1.64383e+02 2.84929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31132e+04 -1.78816e+03 -1.49895e+05 5.64060e+02 -1.36305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53509e+04 -8.09544e+04 2.04577e+05 3.04732e+02 2.62799e+02 Constr. rmsd 3.40158e-06 DD step 8999999 vol min/aver 0.367 load imb.: force 5.7% pme mesh/force 1.270 Step Time 9000000 18000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40604e+03 2.43444e+04 1.68873e+04 1.77682e+02 2.86915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35033e+04 -2.13251e+03 -1.48497e+05 5.49853e+02 -1.34899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53413e+04 -7.95573e+04 2.04465e+05 3.04679e+02 1.05078e+02 Constr. rmsd 3.16483e-06 DD step 9004999 vol min/aver 0.325 load imb.: force 6.5% pme mesh/force 1.227 Step Time 9005000 18010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34463e+03 2.43283e+04 1.67609e+04 1.77515e+02 2.80160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33822e+04 -1.81887e+03 -1.49631e+05 5.63530e+02 -1.35856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43589e+04 -8.14967e+04 2.04906e+05 2.99271e+02 1.81420e+02 Constr. rmsd 3.03961e-06 DD step 9009999 vol min/aver 0.375 load imb.: force 7.5% pme mesh/force 1.215 Step Time 9010000 18020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43723e+03 2.36515e+04 1.67322e+04 1.59534e+02 2.78765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32775e+04 -2.04086e+03 -1.49353e+05 5.60011e+02 -1.36344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45467e+04 -8.17971e+04 2.05275e+05 3.00305e+02 7.20033e+01 Constr. rmsd 3.16711e-06 DD step 9014999 vol min/aver 0.325 load imb.: force 4.8% pme mesh/force 1.239 Step Time 9015000 18030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43793e+03 2.39312e+04 1.66991e+04 1.90410e+02 2.89943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32420e+04 -2.64848e+03 -1.48499e+05 5.76074e+02 -1.35655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54073e+04 -8.02476e+04 2.05234e+05 3.05043e+02 1.61077e+01 Constr. rmsd 3.13766e-06 DD step 9019999 vol min/aver 0.342 load imb.: force 7.2% pme mesh/force 1.173 Step Time 9020000 18040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31502e+03 2.42629e+04 1.65638e+04 1.43034e+02 2.75908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31453e+04 -1.38860e+03 -1.49059e+05 5.70494e+02 -1.34978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47185e+04 -8.02597e+04 2.05249e+05 3.01251e+02 -2.93768e+01 Constr. rmsd 3.27280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9024999 vol min/aver 0.297! load imb.: force 6.2% pme mesh/force 1.232 Step Time 9025000 18050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48213e+03 2.39864e+04 1.65829e+04 1.70751e+02 2.79111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31342e+04 -2.76975e+03 -1.48305e+05 5.65493e+02 -1.35630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47039e+04 -8.09264e+04 2.05528e+05 3.01170e+02 -5.76681e+02 Constr. rmsd 3.11588e-06 DD step 9029999 vol min/aver 0.331 load imb.: force 6.0% pme mesh/force 1.266 Step Time 9030000 18060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14085e+03 2.41159e+04 1.67761e+04 1.96281e+02 2.78723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32167e+04 -1.75613e+03 -1.49586e+05 6.02738e+02 -1.35939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51426e+04 -8.07967e+04 2.05688e+05 3.03585e+02 2.38616e+02 Constr. rmsd 3.11890e-06 DD step 9034999 vol min/aver 0.310 load imb.: force 7.0% pme mesh/force 1.229 Step Time 9035000 18070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52355e+03 2.36698e+04 1.67590e+04 1.71726e+02 2.75261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33218e+04 -2.35219e+03 -1.48347e+05 5.93680e+02 -1.35551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46633e+04 -8.08878e+04 2.05579e+05 3.00947e+02 -8.50307e+02 Constr. rmsd 3.20137e-06 DD step 9039999 vol min/aver 0.325 load imb.: force 7.7% pme mesh/force 1.186 Step Time 9040000 18080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48468e+03 2.39633e+04 1.66350e+04 1.41837e+02 2.79168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30769e+04 -2.44147e+03 -1.48064e+05 5.53468e+02 -1.35012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50778e+04 -7.99348e+04 2.05856e+05 3.03229e+02 -4.87868e+02 Constr. rmsd 3.28907e-06 DD step 9044999 vol min/aver 0.427 load imb.: force 6.0% pme mesh/force 1.245 Step Time 9045000 18090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40884e+03 2.36991e+04 1.67332e+04 1.84104e+02 2.82077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34849e+04 -2.13331e+03 -1.49127e+05 5.71207e+02 -1.36328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49769e+04 -8.13510e+04 2.06213e+05 3.02673e+02 -8.72296e+01 Constr. rmsd 3.12161e-06 DD step 9049999 vol min/aver 0.332 load imb.: force 7.1% pme mesh/force 1.245 Step Time 9050000 18100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51597e+03 2.40758e+04 1.67712e+04 1.42622e+02 2.71436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36128e+04 -2.71882e+03 -1.48000e+05 5.90646e+02 -1.35521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51825e+04 -8.03388e+04 2.06345e+05 3.03805e+02 -3.15865e+02 Constr. rmsd 3.18600e-06 DD step 9054999 vol min/aver 0.355 load imb.: force 7.1% pme mesh/force 1.290 Step Time 9055000 18110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53635e+03 2.38315e+04 1.67267e+04 1.59281e+02 2.85057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28684e+04 -2.80733e+03 -1.47807e+05 5.97926e+02 -1.34780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48734e+04 -7.99066e+04 2.06436e+05 3.02104e+02 4.67307e+01 Constr. rmsd 3.12766e-06 DD step 9059999 vol min/aver 0.306 load imb.: force 7.0% pme mesh/force 1.282 Step Time 9060000 18120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53487e+03 2.39079e+04 1.66053e+04 1.83461e+02 2.83719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32795e+04 -2.33112e+03 -1.48597e+05 5.84428e+02 -1.35554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48329e+04 -8.07212e+04 2.06627e+05 3.01880e+02 -6.58495e+00 Constr. rmsd 3.19927e-06 DD step 9064999 vol min/aver 0.323 load imb.: force 7.9% pme mesh/force 1.332 Step Time 9065000 18130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49597e+03 2.41560e+04 1.66340e+04 1.82090e+02 2.75101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35402e+04 -2.46548e+03 -1.48185e+05 5.65044e+02 -1.35406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50757e+04 -8.03305e+04 2.06737e+05 3.03217e+02 -4.10990e+02 Constr. rmsd 3.11306e-06 DD step 9069999 vol min/aver 0.372 load imb.: force 8.3% pme mesh/force 1.217 Step Time 9070000 18140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37587e+03 2.42334e+04 1.67475e+04 1.94937e+02 2.87270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35155e+04 -2.47923e+03 -1.48361e+05 5.70469e+02 -1.35361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48527e+04 -8.05082e+04 2.07102e+05 3.01989e+02 1.19673e+01 Constr. rmsd 3.14006e-06 DD step 9074999 vol min/aver 0.319 load imb.: force 7.6% pme mesh/force 1.194 Step Time 9075000 18150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39670e+03 2.39456e+04 1.67079e+04 1.48766e+02 2.75905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33426e+04 -2.71775e+03 -1.48751e+05 5.95056e+02 -1.36258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45665e+04 -8.16917e+04 2.07092e+05 3.00414e+02 -5.80380e+02 Constr. rmsd 3.21439e-06 DD step 9079999 vol min/aver 0.322 load imb.: force 8.8% pme mesh/force 1.236 Step Time 9080000 18160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39986e+03 2.40303e+04 1.66293e+04 1.55147e+02 2.85755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35426e+04 -2.01186e+03 -1.48330e+05 5.90124e+02 -1.35222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56537e+04 -7.95688e+04 2.07396e+05 3.06399e+02 2.69923e+02 Constr. rmsd 3.27864e-06 DD step 9084999 vol min/aver 0.375 load imb.: force 5.1% pme mesh/force 1.239 Step Time 9085000 18170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39277e+03 2.39040e+04 1.64200e+04 1.88885e+02 2.71245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33623e+04 -2.34967e+03 -1.48385e+05 5.79008e+02 -1.35900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54643e+04 -8.04359e+04 2.07549e+05 3.05357e+02 -1.22771e+01 Constr. rmsd 3.26469e-06 DD step 9089999 vol min/aver 0.379 load imb.: force 12.1% pme mesh/force 1.260 Step Time 9090000 18180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35847e+03 2.43360e+04 1.67291e+04 1.43806e+02 2.86891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33950e+04 -3.10766e+03 -1.47475e+05 5.55919e+02 -1.34985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54225e+04 -7.95627e+04 2.07672e+05 3.05127e+02 -4.97088e+01 Constr. rmsd 3.31108e-06 DD step 9094999 vol min/aver 0.401 load imb.: force 5.7% pme mesh/force 1.253 Step Time 9095000 18190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30574e+03 2.35892e+04 1.67414e+04 1.38644e+02 2.85980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35435e+04 -2.23427e+03 -1.48656e+05 5.85298e+02 -1.36214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50820e+04 -8.11318e+04 2.07684e+05 3.03252e+02 2.61778e+02 Constr. rmsd 3.22242e-06 DD step 9099999 vol min/aver 0.364 load imb.: force 19.9% pme mesh/force 1.099 Step Time 9100000 18200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31804e+03 2.34628e+04 1.69060e+04 1.86159e+02 2.82953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38713e+04 -2.10711e+03 -1.48644e+05 5.87682e+02 -1.36332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45617e+04 -8.17702e+04 2.07720e+05 3.00387e+02 -3.56683e+01 Constr. rmsd 3.09518e-06 DD step 9104999 vol min/aver 0.304 load imb.: force 6.7% pme mesh/force 1.219 Step Time 9105000 18210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27995e+03 2.41374e+04 1.68560e+04 1.59306e+02 2.73670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38320e+04 -1.95826e+03 -1.48110e+05 5.26171e+02 -1.35205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49480e+04 -8.02566e+04 2.07680e+05 3.02514e+02 -4.68727e+02 Constr. rmsd 3.18108e-06 DD step 9109999 vol min/aver 0.282 load imb.: force 5.9% pme mesh/force 1.213 Step Time 9110000 18220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19986e+03 2.43151e+04 1.67983e+04 1.85095e+02 2.82928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38938e+04 -2.61448e+03 -1.47455e+05 5.72844e+02 -1.35062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53879e+04 -7.96745e+04 2.07868e+05 3.04936e+02 -3.81338e+02 Constr. rmsd 3.19983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9114999 vol min/aver 0.296! load imb.: force 8.0% pme mesh/force 1.360 Step Time 9115000 18230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31307e+03 2.39505e+04 1.68596e+04 1.98490e+02 2.77694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34983e+04 -2.27234e+03 -1.48194e+05 5.93672e+02 -1.35272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58059e+04 -7.94662e+04 2.08181e+05 3.07237e+02 -1.07929e+02 Constr. rmsd 3.41852e-06 DD step 9119999 vol min/aver 0.318 load imb.: force 8.4% pme mesh/force 1.353 Step Time 9120000 18240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23449e+03 2.38399e+04 1.68198e+04 1.72097e+02 2.88510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35737e+04 -2.36208e+03 -1.47913e+05 5.44400e+02 -1.35353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52415e+04 -8.01119e+04 2.08370e+05 3.04130e+02 2.18006e+02 Constr. rmsd 3.28574e-06 DD step 9124999 vol min/aver 0.339 load imb.: force 11.2% pme mesh/force 1.183 Step Time 9125000 18250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28424e+03 2.41773e+04 1.68806e+04 1.45854e+02 2.78937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37734e+04 -2.35899e+03 -1.47858e+05 5.69172e+02 -1.35144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48856e+04 -8.02579e+04 2.08791e+05 3.02171e+02 2.19429e+02 Constr. rmsd 3.09317e-06 DD step 9129999 vol min/aver 0.337 load imb.: force 7.6% pme mesh/force 1.232 Step Time 9130000 18260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48831e+03 2.38501e+04 1.68475e+04 1.49324e+02 2.75282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39205e+04 -1.88881e+03 -1.49122e+05 5.21911e+02 -1.36321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52253e+04 -8.10957e+04 2.08794e+05 3.04041e+02 -1.76368e+02 Constr. rmsd 3.02595e-06 DD step 9134999 vol min/aver 0.355 load imb.: force 14.3% pme mesh/force 1.225 Step Time 9135000 18270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53783e+03 2.39180e+04 1.67051e+04 2.07636e+02 2.70504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39352e+04 -2.76925e+03 -1.47559e+05 5.47475e+02 -1.35642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55435e+04 -8.00985e+04 2.09264e+05 3.05792e+02 -6.14870e+02 Constr. rmsd 3.44655e-06 DD step 9139999 vol min/aver 0.344 load imb.: force 6.6% pme mesh/force 1.252 Step Time 9140000 18280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30063e+03 2.44262e+04 1.68136e+04 1.78972e+02 2.89133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35623e+04 -2.95853e+03 -1.47655e+05 5.37130e+02 -1.35028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52086e+04 -7.98192e+04 2.09388e+05 3.03949e+02 -9.71209e+01 Constr. rmsd 3.43638e-06 DD step 9144999 vol min/aver 0.317 load imb.: force 5.9% pme mesh/force 1.242 Step Time 9145000 18290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39696e+03 2.39587e+04 1.66834e+04 1.32551e+02 2.95446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37907e+04 -2.26049e+03 -1.48405e+05 5.72767e+02 -1.35758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46693e+04 -8.10884e+04 2.09506e+05 3.00980e+02 5.96720e+02 Constr. rmsd 3.25462e-06 DD step 9149999 vol min/aver 0.350 load imb.: force 6.3% pme mesh/force 1.222 Step Time 9150000 18300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30496e+03 2.37042e+04 1.69640e+04 1.87156e+02 2.82449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36613e+04 -2.13768e+03 -1.48698e+05 5.75356e+02 -1.35937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53645e+04 -8.05727e+04 2.09546e+05 3.04807e+02 2.94385e+02 Constr. rmsd 3.35316e-06 DD step 9154999 vol min/aver 0.352 load imb.: force 7.0% pme mesh/force 1.236 Step Time 9155000 18310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39166e+03 2.39356e+04 1.70444e+04 2.19140e+02 2.91403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38533e+04 -2.40989e+03 -1.47928e+05 5.61282e+02 -1.35125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51349e+04 -7.99898e+04 2.09665e+05 3.03543e+02 1.20492e+02 Constr. rmsd 3.20923e-06 DD step 9159999 vol min/aver 0.398 load imb.: force 7.6% pme mesh/force 1.237 Step Time 9160000 18320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34922e+03 2.37373e+04 1.68480e+04 1.79729e+02 2.81242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37289e+04 -3.06795e+03 -1.47610e+05 5.82663e+02 -1.35897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50643e+04 -8.08329e+04 2.09607e+05 3.03154e+02 -1.60279e+02 Constr. rmsd 3.10457e-06 DD step 9164999 vol min/aver 0.347 load imb.: force 5.9% pme mesh/force 1.209 Step Time 9165000 18330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40207e+03 2.37290e+04 1.69514e+04 1.37386e+02 2.87083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40564e+04 -2.22083e+03 -1.47985e+05 5.93399e+02 -1.35578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47242e+04 -8.08537e+04 2.09941e+05 3.01282e+02 1.74024e+02 Constr. rmsd 3.16188e-06 DD step 9169999 vol min/aver 0.326 load imb.: force 9.3% pme mesh/force 1.370 Step Time 9170000 18340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16612e+03 2.36902e+04 1.67821e+04 2.00033e+02 2.95740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36511e+04 -1.47394e+03 -1.48843e+05 5.80457e+02 -1.35592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60499e+04 -7.95424e+04 2.10017e+05 3.08581e+02 7.74578e+02 Constr. rmsd 3.21318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9174999 vol min/aver 0.298! load imb.: force 8.6% pme mesh/force 1.239 Step Time 9175000 18350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31740e+03 2.37560e+04 1.69238e+04 2.06351e+02 2.85075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35629e+04 -2.13232e+03 -1.48357e+05 6.21486e+02 -1.35376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51969e+04 -8.01791e+04 2.10174e+05 3.03885e+02 2.34840e+02 Constr. rmsd 3.18908e-06 DD step 9179999 vol min/aver 0.336 load imb.: force 6.7% pme mesh/force 1.205 Step Time 9180000 18360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31410e+03 2.36632e+04 1.66996e+04 1.39963e+02 2.85408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37127e+04 -1.59603e+03 -1.50005e+05 6.18818e+02 -1.37024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49708e+04 -8.20531e+04 2.10370e+05 3.02640e+02 3.77412e+02 Constr. rmsd 3.04204e-06 DD step 9184999 vol min/aver 0.335 load imb.: force 7.7% pme mesh/force 1.187 Step Time 9185000 18370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29993e+03 2.40104e+04 1.69085e+04 1.73225e+02 2.86598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35248e+04 -2.49994e+03 -1.47549e+05 5.67456e+02 -1.34748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47264e+04 -8.00215e+04 2.10527e+05 3.01294e+02 -6.61205e+01 Constr. rmsd 3.14478e-06 DD step 9189999 vol min/aver 0.405 load imb.: force 7.3% pme mesh/force 1.191 Step Time 9190000 18380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55913e+03 2.43483e+04 1.68628e+04 2.05941e+02 2.63722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39678e+04 -2.72003e+03 -1.48274e+05 5.84841e+02 -1.35763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44199e+04 -8.13435e+04 2.10944e+05 2.99607e+02 -4.41200e+02 Constr. rmsd 3.10685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9194999 vol min/aver 0.315! load imb.: force 5.8% pme mesh/force 1.209 Step Time 9195000 18390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32747e+03 2.40662e+04 1.67663e+04 2.14333e+02 2.79524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36984e+04 -2.51307e+03 -1.48562e+05 5.68937e+02 -1.36035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53808e+04 -8.06543e+04 2.11030e+05 3.04897e+02 -2.93981e+02 Constr. rmsd 3.13252e-06 DD step 9199999 vol min/aver 0.313 load imb.: force 5.5% pme mesh/force 1.267 Step Time 9200000 18400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40390e+03 2.41240e+04 1.67723e+04 1.73278e+02 2.77920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37726e+04 -1.32111e+03 -1.49705e+05 5.57258e+02 -1.35989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49030e+04 -8.10857e+04 2.11283e+05 3.02266e+02 3.65402e+02 Constr. rmsd 2.96653e-06 DD step 9204999 vol min/aver 0.336 load imb.: force 6.4% pme mesh/force 1.254 Step Time 9205000 18410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39540e+03 2.39977e+04 1.67577e+04 1.87616e+02 2.77885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35098e+04 -2.60717e+03 -1.47936e+05 5.88143e+02 -1.35347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48889e+04 -8.04583e+04 2.11341e+05 3.02189e+02 4.32457e+01 Constr. rmsd 3.28861e-06 DD step 9209999 vol min/aver 0.363 load imb.: force 7.0% pme mesh/force 1.220 Step Time 9210000 18420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58169e+03 2.34871e+04 1.67210e+04 1.58316e+02 2.74055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33432e+04 -2.26574e+03 -1.47251e+05 5.95285e+02 -1.34576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54114e+04 -7.91649e+04 2.11187e+05 3.05065e+02 -2.40669e+02 Constr. rmsd 3.26243e-06 DD step 9214999 vol min/aver 0.310 load imb.: force 5.8% pme mesh/force 1.198 Step Time 9215000 18430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49316e+03 2.37284e+04 1.66243e+04 2.28631e+02 2.80663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38973e+04 -1.79172e+03 -1.48409e+05 5.83193e+02 -1.35634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51686e+04 -8.04655e+04 2.11628e+05 3.03729e+02 -1.89953e+02 Constr. rmsd 3.15937e-06 DD step 9219999 vol min/aver 0.352 load imb.: force 5.0% pme mesh/force 1.204 Step Time 9220000 18440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28302e+03 2.41041e+04 1.65999e+04 1.71814e+02 2.70066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38084e+04 -2.59263e+03 -1.48501e+05 5.14440e+02 -1.36528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58584e+04 -8.06693e+04 2.11678e+05 3.07526e+02 -8.09377e+02 Constr. rmsd 3.11914e-06 DD step 9224999 vol min/aver 0.337 load imb.: force 5.5% pme mesh/force 1.412 Step Time 9225000 18450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22737e+03 2.40890e+04 1.67866e+04 1.53440e+02 2.80014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36440e+04 -2.89391e+03 -1.47499e+05 5.67886e+02 -1.35412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59763e+04 -7.94360e+04 2.12167e+05 3.08176e+02 2.58909e+02 Constr. rmsd 3.25939e-06 DD step 9229999 vol min/aver 0.299 load imb.: force 6.8% pme mesh/force 1.450 Step Time 9230000 18460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25329e+03 2.43010e+04 1.65607e+04 1.69604e+02 2.86123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35822e+04 -1.99631e+03 -1.49216e+05 5.35656e+02 -1.36114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51941e+04 -8.09195e+04 2.12107e+05 3.03869e+02 2.46065e+01 Constr. rmsd 3.09958e-06 DD step 9234999 vol min/aver 0.363 load imb.: force 8.1% pme mesh/force 1.470 Step Time 9235000 18470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36989e+03 2.42768e+04 1.67865e+04 1.63209e+02 2.82596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38605e+04 -3.09855e+03 -1.47479e+05 5.56898e+02 -1.35459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51691e+04 -8.02900e+04 2.12210e+05 3.03731e+02 -3.59518e+02 Constr. rmsd 3.08746e-06 DD step 9239999 vol min/aver 0.304 load imb.: force 8.2% pme mesh/force 1.452 Step Time 9240000 18480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35525e+03 2.41523e+04 1.65947e+04 1.60311e+02 2.85335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35937e+04 -3.20178e+03 -1.47178e+05 5.75903e+02 -1.35281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51641e+04 -8.01172e+04 2.12717e+05 3.03704e+02 5.83015e+02 Constr. rmsd 3.12681e-06 DD step 9244999 vol min/aver 0.372 load imb.: force 6.0% pme mesh/force 1.416 Step Time 9245000 18490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45247e+03 2.39257e+04 1.69113e+04 1.83715e+02 2.81527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32009e+04 -2.56894e+03 -1.48399e+05 5.68615e+02 -1.35312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52103e+04 -8.01019e+04 2.12687e+05 3.03958e+02 -1.74075e+02 Constr. rmsd 3.15286e-06 DD step 9249999 vol min/aver 0.357 load imb.: force 6.7% pme mesh/force 1.499 Step Time 9250000 18500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33683e+03 2.40826e+04 1.67525e+04 1.92741e+02 2.88096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34796e+04 -2.43577e+03 -1.48274e+05 5.91257e+02 -1.35353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58974e+04 -7.94555e+04 2.12769e+05 3.07741e+02 4.47393e+02 Constr. rmsd 3.25248e-06 DD step 9254999 vol min/aver 0.403 load imb.: force 15.9% pme mesh/force 1.348 Step Time 9255000 18510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54676e+03 2.40833e+04 1.66627e+04 1.62012e+02 2.79734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32460e+04 -2.36698e+03 -1.48426e+05 5.91057e+02 -1.35196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50721e+04 -8.01238e+04 2.12992e+05 3.03197e+02 -2.16911e+02 Constr. rmsd 3.10419e-06 DD step 9259999 vol min/aver 0.381 load imb.: force 7.3% pme mesh/force 1.424 Step Time 9260000 18520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52873e+03 2.38099e+04 1.68480e+04 1.97961e+02 2.88190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37438e+04 -2.58182e+03 -1.47912e+05 5.82554e+02 -1.35389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56919e+04 -7.96972e+04 2.12993e+05 3.06610e+02 8.75281e+01 Constr. rmsd 3.10325e-06 DD step 9264999 vol min/aver 0.295 load imb.: force 5.9% pme mesh/force 1.445 Step Time 9265000 18530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33287e+03 2.40874e+04 1.68907e+04 1.65564e+02 2.89258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35686e+04 -2.52215e+03 -1.47024e+05 5.43516e+02 -1.34203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58811e+04 -7.83215e+04 2.13073e+05 3.07652e+02 -1.44063e+02 Constr. rmsd 3.15946e-06 DD step 9269999 vol min/aver 0.340 load imb.: force 6.9% pme mesh/force 1.432 Step Time 9270000 18540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22491e+03 2.39628e+04 1.68945e+04 1.62038e+02 2.90179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37672e+04 -2.66695e+03 -1.47924e+05 5.55714e+02 -1.35657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53704e+04 -8.02862e+04 2.13323e+05 3.04840e+02 3.92381e+02 Constr. rmsd 3.13107e-06 DD step 9274999 vol min/aver 0.309 load imb.: force 6.0% pme mesh/force 1.234 Step Time 9275000 18550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40172e+03 2.38721e+04 1.68447e+04 2.01946e+02 2.77410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36899e+04 -1.76059e+03 -1.49744e+05 5.92692e+02 -1.36507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44578e+04 -8.20492e+04 2.13623e+05 2.99815e+02 -4.57883e+02 Constr. rmsd 3.01006e-06 DD step 9279999 vol min/aver 0.331 load imb.: force 5.5% pme mesh/force 1.225 Step Time 9280000 18560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22925e+03 2.40152e+04 1.67682e+04 1.76461e+02 2.83714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35539e+04 -2.00440e+03 -1.48645e+05 5.83876e+02 -1.35594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38837e+04 -8.17100e+04 2.13732e+05 2.96655e+02 1.55811e+02 Constr. rmsd 3.12596e-06 DD step 9284999 vol min/aver 0.342 load imb.: force 5.1% pme mesh/force 1.214 Step Time 9285000 18570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39934e+03 2.37577e+04 1.69624e+04 1.95884e+02 2.81991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35857e+04 -2.52041e+03 -1.48358e+05 6.17234e+02 -1.35712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50422e+04 -8.06699e+04 2.13735e+05 3.03033e+02 -7.18105e+01 Constr. rmsd 3.15832e-06 DD step 9289999 vol min/aver 0.311 load imb.: force 6.9% pme mesh/force 1.230 Step Time 9290000 18580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29559e+03 2.42915e+04 1.69389e+04 1.50470e+02 2.81791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35454e+04 -2.09278e+03 -1.49240e+05 5.63022e+02 -1.35821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56325e+04 -8.01884e+04 2.14190e+05 3.06283e+02 5.62292e+01 Constr. rmsd 3.27529e-06 DD step 9294999 vol min/aver 0.396 load imb.: force 6.7% pme mesh/force 1.216 Step Time 9295000 18590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39381e+03 2.40483e+04 1.66983e+04 1.66299e+02 2.74279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36121e+04 -2.42492e+03 -1.48635e+05 5.50308e+02 -1.36073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45643e+04 -8.15082e+04 2.14227e+05 3.00402e+02 -3.30597e+02 Constr. rmsd 3.16425e-06 DD step 9299999 vol min/aver 0.353 load imb.: force 7.2% pme mesh/force 1.184 Step Time 9300000 18600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54171e+03 2.39871e+04 1.68322e+04 1.57852e+02 2.89439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35836e+04 -2.18754e+03 -1.48357e+05 5.68603e+02 -1.35146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55932e+04 -7.95529e+04 2.14435e+05 3.06066e+02 -1.63819e+01 Constr. rmsd 3.23890e-06 DD step 9304999 vol min/aver 0.354 load imb.: force 7.3% pme mesh/force 1.182 Step Time 9305000 18610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53334e+03 2.43791e+04 1.66746e+04 2.11291e+02 2.75854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36366e+04 -2.18294e+03 -1.48562e+05 5.40962e+02 -1.35283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49317e+04 -8.03516e+04 2.14492e+05 3.02424e+02 1.11864e+02 Constr. rmsd 3.09764e-06 DD step 9309999 vol min/aver 0.306 load imb.: force 8.3% pme mesh/force 1.202 Step Time 9310000 18620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40715e+03 2.41221e+04 1.69586e+04 1.76080e+02 2.92680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40280e+04 -1.96590e+03 -1.48861e+05 5.65844e+02 -1.35698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48995e+04 -8.07985e+04 2.14906e+05 3.02247e+02 5.46670e+02 Constr. rmsd 3.08664e-06 DD step 9314999 vol min/aver 0.325 load imb.: force 7.5% pme mesh/force 1.322 Step Time 9315000 18630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31254e+03 2.40744e+04 1.68726e+04 2.09467e+02 2.93840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36174e+04 -2.01339e+03 -1.48452e+05 5.41047e+02 -1.35134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58696e+04 -7.92645e+04 2.14939e+05 3.07588e+02 5.58671e+02 Constr. rmsd 3.15866e-06 DD step 9319999 vol min/aver 0.346 load imb.: force 7.9% pme mesh/force 1.174 Step Time 9320000 18640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44901e+03 2.40635e+04 1.68784e+04 1.99278e+02 2.75255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39439e+04 -2.72811e+03 -1.47875e+05 5.42292e+02 -1.35662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52581e+04 -8.04035e+04 2.15064e+05 3.04221e+02 -1.88040e+02 Constr. rmsd 3.22828e-06 DD step 9324999 vol min/aver 0.382 load imb.: force 7.4% pme mesh/force 1.230 Step Time 9325000 18650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44678e+03 2.43547e+04 1.67626e+04 2.10359e+02 2.77502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34053e+04 -2.26230e+03 -1.48654e+05 5.54693e+02 -1.35218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53460e+04 -7.98716e+04 2.15314e+05 3.04705e+02 -4.46152e+01 Constr. rmsd 3.16374e-06 DD step 9329999 vol min/aver 0.343 load imb.: force 7.4% pme mesh/force 1.239 Step Time 9330000 18660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34096e+03 2.37158e+04 1.70296e+04 1.92059e+02 2.74709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35982e+04 -2.51526e+03 -1.48207e+05 5.76470e+02 -1.35719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49743e+04 -8.07446e+04 2.15288e+05 3.02659e+02 -3.32213e+02 Constr. rmsd 3.10427e-06 DD step 9334999 vol min/aver 0.377 load imb.: force 8.0% pme mesh/force 1.209 Step Time 9335000 18670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30317e+03 2.38900e+04 1.69610e+04 2.03836e+02 2.93723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39652e+04 -2.57896e+03 -1.48652e+05 5.65783e+02 -1.36335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50242e+04 -8.13112e+04 2.15662e+05 3.02934e+02 -1.00606e+01 Constr. rmsd 3.21946e-06 DD step 9339999 vol min/aver 0.336 load imb.: force 6.1% pme mesh/force 1.224 Step Time 9340000 18680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37799e+03 2.37829e+04 1.66948e+04 1.74401e+02 2.72181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39857e+04 -2.96645e+03 -1.47399e+05 5.70595e+02 -1.36028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50588e+04 -8.09697e+04 2.15625e+05 3.03124e+02 5.01598e+00 Constr. rmsd 3.18577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9344999 vol min/aver 0.301! load imb.: force 9.0% pme mesh/force 1.223 Step Time 9345000 18690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26819e+03 2.45383e+04 1.67510e+04 1.62608e+02 2.85482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39655e+04 -2.89659e+03 -1.47744e+05 5.55820e+02 -1.35475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54328e+04 -8.00424e+04 2.15577e+05 3.05183e+02 -1.34534e+02 Constr. rmsd 3.19347e-06 DD step 9349999 vol min/aver 0.317 load imb.: force 7.7% pme mesh/force 1.160 Step Time 9350000 18700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47430e+03 2.39075e+04 1.67762e+04 1.44192e+02 2.70876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37604e+04 -2.62466e+03 -1.48058e+05 5.75122e+02 -1.35857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51811e+04 -8.06756e+04 2.15884e+05 3.03798e+02 -1.61217e+01 Constr. rmsd 3.14263e-06 DD step 9354999 vol min/aver 0.372 load imb.: force 6.5% pme mesh/force 1.233 Step Time 9355000 18710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25159e+03 2.40617e+04 1.71035e+04 1.71728e+02 2.91194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38268e+04 -2.14816e+03 -1.47908e+05 6.03794e+02 -1.34778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48567e+04 -7.99216e+04 2.15893e+05 3.02011e+02 3.23926e+02 Constr. rmsd 3.21123e-06 DD step 9359999 vol min/aver 0.392 load imb.: force 6.3% pme mesh/force 1.247 Step Time 9360000 18720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49820e+03 2.39646e+04 1.68980e+04 1.45967e+02 2.76164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38290e+04 -1.84921e+03 -1.48139e+05 5.76259e+02 -1.34973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53500e+04 -7.96228e+04 2.15988e+05 3.04728e+02 6.42425e+01 Constr. rmsd 3.27856e-06 DD step 9364999 vol min/aver 0.366 load imb.: force 5.4% pme mesh/force 1.233 Step Time 9365000 18730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34832e+03 2.41037e+04 1.68887e+04 1.76430e+02 2.71835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35922e+04 -2.49169e+03 -1.48636e+05 5.78959e+02 -1.35905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45627e+04 -8.13424e+04 2.16264e+05 3.00393e+02 -5.30610e+02 Constr. rmsd 3.09008e-06 DD step 9369999 vol min/aver 0.361 load imb.: force 6.9% pme mesh/force 1.228 Step Time 9370000 18740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32862e+03 2.37399e+04 1.70501e+04 1.75726e+02 2.85969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37705e+04 -1.75416e+03 -1.48804e+05 5.54062e+02 -1.35621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49831e+04 -8.06379e+04 2.16415e+05 3.02707e+02 2.79898e+02 Constr. rmsd 3.27976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9374999 vol min/aver 0.292! load imb.: force 7.1% pme mesh/force 1.204 Step Time 9375000 18750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41508e+03 2.42826e+04 1.69327e+04 1.81830e+02 2.81989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37542e+04 -2.08869e+03 -1.48138e+05 5.73862e+02 -1.34775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46920e+04 -8.00825e+04 2.16681e+05 3.01105e+02 1.87569e+02 Constr. rmsd 3.11009e-06 DD step 9379999 vol min/aver 0.420 load imb.: force 5.7% pme mesh/force 1.196 Step Time 9380000 18760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34981e+03 2.35680e+04 1.70615e+04 1.75804e+02 2.80925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38674e+04 -1.86100e+03 -1.49746e+05 5.40595e+02 -1.36970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45307e+04 -8.24388e+04 2.16953e+05 3.00217e+02 -1.52621e+01 Constr. rmsd 3.14419e-06 DD step 9384999 vol min/aver 0.426 load imb.: force 5.4% pme mesh/force 1.199 Step Time 9385000 18770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48632e+03 2.37851e+04 1.71552e+04 1.85008e+02 2.89359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39180e+04 -1.62454e+03 -1.49164e+05 5.79492e+02 -1.35622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45532e+04 -8.10687e+04 2.17130e+05 3.00340e+02 2.10427e+02 Constr. rmsd 3.10836e-06 DD step 9389999 vol min/aver 0.415 load imb.: force 4.1% pme mesh/force 1.211 Step Time 9390000 18780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14648e+03 2.40769e+04 1.67994e+04 1.79764e+02 2.79154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39701e+04 -2.37917e+03 -1.47433e+05 5.45299e+02 -1.35243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41060e+04 -8.11373e+04 2.17170e+05 2.97878e+02 2.59755e+02 Constr. rmsd 3.16597e-06 DD step 9394999 vol min/aver 0.364 load imb.: force 10.5% pme mesh/force 1.191 Step Time 9395000 18790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55023e+03 2.40842e+04 1.70268e+04 1.89891e+02 2.81994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37784e+04 -2.47156e+03 -1.48138e+05 6.08577e+02 -1.35109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48762e+04 -8.02324e+04 2.17240e+05 3.02119e+02 -5.77032e+02 Constr. rmsd 3.18562e-06 DD step 9399999 vol min/aver 0.526 load imb.: force 7.1% pme mesh/force 1.213 Step Time 9400000 18800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36656e+03 2.41160e+04 1.69240e+04 1.77982e+02 2.81963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38630e+04 -2.08089e+03 -1.47921e+05 6.33967e+02 -1.34827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45016e+04 -8.03250e+04 2.17397e+05 3.00056e+02 1.62819e+02 Constr. rmsd 3.20860e-06 DD step 9404999 vol min/aver 0.426 load imb.: force 5.8% pme mesh/force 1.232 Step Time 9405000 18810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45243e+03 2.42029e+04 1.69926e+04 1.81484e+02 2.71033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38809e+04 -2.12368e+03 -1.48026e+05 5.84784e+02 -1.34906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50904e+04 -7.98152e+04 2.17620e+05 3.03298e+02 -1.58615e+02 Constr. rmsd 3.19561e-06 DD step 9409999 vol min/aver 0.357 load imb.: force 6.7% pme mesh/force 1.194 Step Time 9410000 18820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42735e+03 2.40633e+04 1.70092e+04 1.57881e+02 2.82889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36706e+04 -2.11585e+03 -1.48674e+05 5.58024e+02 -1.35416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45309e+04 -8.08852e+04 2.17667e+05 3.00218e+02 -1.39998e+02 Constr. rmsd 3.28370e-06 DD step 9414999 vol min/aver 0.347 load imb.: force 9.2% pme mesh/force 1.229 Step Time 9415000 18830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46853e+03 2.41551e+04 1.69381e+04 1.81921e+02 2.85076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32645e+04 -2.24090e+03 -1.49043e+05 5.56861e+02 -1.35398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56935e+04 -7.97041e+04 2.17940e+05 3.06618e+02 -3.22435e+01 Constr. rmsd 3.11374e-06 DD step 9419999 vol min/aver 0.317 load imb.: force 5.0% pme mesh/force 1.216 Step Time 9420000 18840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37150e+03 2.40501e+04 1.67498e+04 1.43135e+02 2.81634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32047e+04 -3.38886e+03 -1.47478e+05 5.88063e+02 -1.35353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51246e+04 -8.02284e+04 2.17949e+05 3.03487e+02 -6.08839e+01 Constr. rmsd 3.34198e-06 DD step 9424999 vol min/aver 0.347 load imb.: force 6.3% pme mesh/force 1.213 Step Time 9425000 18850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32643e+03 2.41318e+04 1.68749e+04 1.61843e+02 2.79510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37720e+04 -1.94016e+03 -1.48755e+05 5.71700e+02 -1.35606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51082e+04 -8.04974e+04 2.18154e+05 3.03396e+02 6.62051e+00 Constr. rmsd 3.18806e-06 DD step 9429999 vol min/aver 0.403 load imb.: force 8.5% pme mesh/force 1.166 Step Time 9430000 18860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25122e+03 2.37736e+04 1.66991e+04 2.02637e+02 2.88654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32831e+04 -2.10142e+03 -1.48574e+05 5.38173e+02 -1.35607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51056e+04 -8.05018e+04 2.18133e+05 3.03382e+02 -5.71273e+01 Constr. rmsd 3.20499e-06 DD step 9434999 vol min/aver 0.515 load imb.: force 8.3% pme mesh/force 1.196 Step Time 9435000 18870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36277e+03 2.35833e+04 1.67821e+04 1.72707e+02 2.84386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34454e+04 -2.03099e+03 -1.49312e+05 5.74134e+02 -1.36470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52572e+04 -8.12125e+04 2.18297e+05 3.04216e+02 2.22622e+02 Constr. rmsd 3.12694e-06 DD step 9439999 vol min/aver 0.358 load imb.: force 7.6% pme mesh/force 1.205 Step Time 9440000 18880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38285e+03 2.43443e+04 1.67186e+04 1.73033e+02 2.79225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36080e+04 -1.98812e+03 -1.49057e+05 6.35357e+02 -1.35607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54718e+04 -8.01352e+04 2.18568e+05 3.05398e+02 -3.77665e+01 Constr. rmsd 3.15537e-06 DD step 9444999 vol min/aver 0.378 load imb.: force 7.6% pme mesh/force 1.224 Step Time 9445000 18890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35190e+03 2.42708e+04 1.67601e+04 1.72862e+02 2.82155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33558e+04 -2.19967e+03 -1.48471e+05 5.19279e+02 -1.35129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53019e+04 -7.98275e+04 2.18661e+05 3.04463e+02 2.74048e+02 Constr. rmsd 3.36449e-06 DD step 9449999 vol min/aver 0.403 load imb.: force 6.1% pme mesh/force 1.205 Step Time 9450000 18900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26931e+03 2.40486e+04 1.67600e+04 2.11963e+02 2.82286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32279e+04 -2.50232e+03 -1.48335e+05 5.41753e+02 -1.35411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56945e+04 -7.97166e+04 2.18884e+05 3.06624e+02 -6.21871e+01 Constr. rmsd 3.20648e-06 DD step 9454999 vol min/aver 0.340 load imb.: force 6.1% pme mesh/force 1.231 Step Time 9455000 18910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34099e+03 2.42994e+04 1.68852e+04 1.81300e+02 2.71950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34551e+04 -2.27932e+03 -1.49443e+05 5.87617e+02 -1.36164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51340e+04 -8.10296e+04 2.19119e+05 3.03538e+02 -3.81903e+02 Constr. rmsd 3.09192e-06 DD step 9459999 vol min/aver 0.340 load imb.: force 4.5% pme mesh/force 1.243 Step Time 9460000 18920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50347e+03 2.41628e+04 1.68009e+04 1.89559e+02 2.82313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36182e+04 -1.65187e+03 -1.49337e+05 6.23932e+02 -1.35503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54815e+04 -8.00214e+04 2.19269e+05 3.05451e+02 6.34859e+02 Constr. rmsd 3.15896e-06 DD step 9464999 vol min/aver 0.309 load imb.: force 7.7% pme mesh/force 1.242 Step Time 9465000 18930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36133e+03 2.35419e+04 1.68903e+04 1.47836e+02 2.85447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31595e+04 -2.10129e+03 -1.49064e+05 5.65972e+02 -1.35962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54677e+04 -8.04947e+04 2.19646e+05 3.05375e+02 7.63420e+01 Constr. rmsd 3.25034e-06 DD step 9469999 vol min/aver 0.379 load imb.: force 5.8% pme mesh/force 1.229 Step Time 9470000 18940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17508e+03 2.40718e+04 1.70369e+04 1.54291e+02 2.82581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34034e+04 -1.60490e+03 -1.49754e+05 5.45509e+02 -1.35952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50982e+04 -8.08542e+04 2.19781e+05 3.03341e+02 7.39075e+02 Constr. rmsd 3.11246e-06 DD step 9474999 vol min/aver 0.323 load imb.: force 9.7% pme mesh/force 1.225 Step Time 9475000 18950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20358e+03 2.40206e+04 1.69465e+04 1.94317e+02 2.80773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35505e+04 -2.05273e+03 -1.48101e+05 5.92514e+02 -1.34939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54192e+04 -7.95202e+04 2.19699e+05 3.05109e+02 9.49318e+01 Constr. rmsd 3.37172e-06 Writing checkpoint, step 9478500 at Tue Mar 7 22:12:19 2023 DD step 9479999 vol min/aver 0.367 load imb.: force 7.0% pme mesh/force 1.219 Step Time 9480000 18960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38942e+03 2.40846e+04 1.70074e+04 1.56413e+02 2.86776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37807e+04 -2.05020e+03 -1.49354e+05 5.64461e+02 -1.36115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47035e+04 -8.14114e+04 2.19863e+05 3.01168e+02 3.01398e+02 Constr. rmsd 3.19471e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9484999 vol min/aver 0.334! load imb.: force 6.6% pme mesh/force 1.215 Step Time 9485000 18970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35461e+03 2.38582e+04 1.68255e+04 1.48567e+02 2.77630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35651e+04 -2.61840e+03 -1.48089e+05 5.52542e+02 -1.35757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53213e+04 -8.04359e+04 2.19864e+05 3.04569e+02 -1.37984e+02 Constr. rmsd 3.20340e-06 DD step 9489999 vol min/aver 0.364 load imb.: force 6.7% pme mesh/force 1.252 Step Time 9490000 18980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59071e+03 2.42454e+04 1.67138e+04 1.77567e+02 2.84646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35465e+04 -2.03194e+03 -1.48376e+05 5.79163e+02 -1.34802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55313e+04 -7.92702e+04 2.20193e+05 3.05725e+02 2.56389e+02 Constr. rmsd 3.42423e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9494999 vol min/aver 0.322! load imb.: force 6.9% pme mesh/force 1.218 Step Time 9495000 18990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41710e+03 2.44361e+04 1.67499e+04 1.67519e+02 2.68873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36465e+04 -1.77977e+03 -1.49288e+05 5.69348e+02 -1.35685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53503e+04 -8.03351e+04 2.20428e+05 3.04729e+02 -2.93481e+02 Constr. rmsd 3.15915e-06 DD step 9499999 vol min/aver 0.336 load imb.: force 6.1% pme mesh/force 1.211 Step Time 9500000 19000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28038e+03 2.39831e+04 1.68574e+04 2.12216e+02 2.90248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35429e+04 -2.43383e+03 -1.48098e+05 5.96297e+02 -1.35243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50482e+04 -8.01950e+04 2.20483e+05 3.03066e+02 3.70995e+02 Constr. rmsd 3.21758e-06 DD step 9504999 vol min/aver 0.370 load imb.: force 7.6% pme mesh/force 1.214 Step Time 9505000 19010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30747e+03 2.40331e+04 1.70030e+04 1.90421e+02 2.80458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37131e+04 -2.16693e+03 -1.48352e+05 5.76269e+02 -1.35317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47454e+04 -8.05717e+04 2.20592e+05 3.01399e+02 2.45679e+02 Constr. rmsd 3.26250e-06 DD step 9509999 vol min/aver 0.387 load imb.: force 5.0% pme mesh/force 1.207 Step Time 9510000 19020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31278e+03 2.42697e+04 1.67862e+04 1.53714e+02 2.81064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36071e+04 -2.02767e+03 -1.48267e+05 5.69518e+02 -1.34999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49296e+04 -8.00691e+04 2.20786e+05 3.02413e+02 -3.31569e+02 Constr. rmsd 3.18140e-06 DD step 9514999 vol min/aver 0.475 load imb.: force 18.9% pme mesh/force 1.097 Step Time 9515000 19030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40536e+03 2.41272e+04 1.69095e+04 1.76915e+02 2.74466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34737e+04 -2.47576e+03 -1.48556e+05 5.72377e+02 -1.35570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56277e+04 -7.99419e+04 2.20730e+05 3.06256e+02 -3.46204e+02 Constr. rmsd 3.17406e-06 DD step 9519999 vol min/aver 0.566 load imb.: force 8.8% pme mesh/force 1.247 Step Time 9520000 19040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39468e+03 2.39009e+04 1.69038e+04 1.91479e+02 2.89056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31614e+04 -2.25197e+03 -1.48784e+05 5.73410e+02 -1.35343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52032e+04 -8.01396e+04 2.20857e+05 3.03919e+02 2.38612e+02 Constr. rmsd 3.15298e-06 DD step 9524999 vol min/aver 0.481 load imb.: force 7.9% pme mesh/force 1.234 Step Time 9525000 19050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43427e+03 2.40778e+04 1.67207e+04 1.90449e+02 2.85947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30109e+04 -2.86766e+03 -1.48479e+05 5.63025e+02 -1.35512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48218e+04 -8.06904e+04 2.21300e+05 3.01819e+02 8.26320e+01 Constr. rmsd 3.09950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9529999 vol min/aver 0.394! load imb.: force 4.7% pme mesh/force 1.215 Step Time 9530000 19060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32148e+03 2.36963e+04 1.68260e+04 1.81652e+02 2.84276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30963e+04 -2.41034e+03 -1.49313e+05 5.75942e+02 -1.36376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40597e+04 -8.23159e+04 2.21229e+05 2.97624e+02 -8.57687e+01 Constr. rmsd 3.20636e-06 DD step 9534999 vol min/aver 0.505 load imb.: force 6.5% pme mesh/force 1.222 Step Time 9535000 19070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32121e+03 2.38849e+04 1.67593e+04 1.48980e+02 2.74984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33065e+04 -2.09685e+03 -1.49488e+05 5.50062e+02 -1.36477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46317e+04 -8.18454e+04 2.21425e+05 3.00773e+02 9.99010e+00 Constr. rmsd 3.28404e-06 DD step 9539999 vol min/aver 0.356 load imb.: force 5.6% pme mesh/force 1.242 Step Time 9540000 19080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47188e+03 2.37766e+04 1.67756e+04 2.38307e+02 2.86227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33403e+04 -1.99851e+03 -1.48800e+05 5.89380e+02 -1.35425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52055e+04 -8.02196e+04 2.21273e+05 3.03932e+02 1.91376e+02 Constr. rmsd 3.20476e-06 DD step 9544999 vol min/aver 0.446 load imb.: force 8.3% pme mesh/force 1.217 Step Time 9545000 19090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38598e+03 2.41510e+04 1.67719e+04 1.84049e+02 2.81832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31847e+04 -2.29767e+03 -1.49276e+05 5.70936e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53544e+04 -8.05216e+04 2.21855e+05 3.04752e+02 2.54549e+02 Constr. rmsd 3.43194e-06 DD step 9549999 vol min/aver 0.368 load imb.: force 7.5% pme mesh/force 1.200 Step Time 9550000 19100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15313e+03 2.37420e+04 1.67372e+04 1.87873e+02 2.78604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29842e+04 -2.06498e+03 -1.49708e+05 5.73890e+02 -1.36577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48832e+04 -8.16937e+04 2.22044e+05 3.02157e+02 -2.36716e+02 Constr. rmsd 3.19566e-06 DD step 9554999 vol min/aver 0.351 load imb.: force 6.5% pme mesh/force 1.221 Step Time 9555000 19110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61491e+03 2.38601e+04 1.67156e+04 1.62833e+02 2.85699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.25868e+04 -2.45693e+03 -1.49117e+05 5.74097e+02 -1.35377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58773e+04 -7.94992e+04 2.22151e+05 3.07630e+02 -1.91598e+02 Constr. rmsd 3.21079e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9559999 vol min/aver 0.404! load imb.: force 7.6% pme mesh/force 1.199 Step Time 9560000 19120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40819e+03 2.41195e+04 1.68573e+04 1.49235e+02 2.87761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28426e+04 -2.70214e+03 -1.48167e+05 5.75690e+02 -1.34724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50693e+04 -7.96545e+04 2.22026e+05 3.03182e+02 -4.35749e+02 Constr. rmsd 3.18897e-06 DD step 9564999 vol min/aver 0.374 load imb.: force 7.2% pme mesh/force 1.208 Step Time 9565000 19130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53325e+03 2.37748e+04 1.68255e+04 1.24977e+02 2.75960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27898e+04 -2.60325e+03 -1.48427e+05 5.66310e+02 -1.35236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50244e+04 -8.02115e+04 2.22361e+05 3.02935e+02 -1.03524e+02 Constr. rmsd 3.13521e-06 DD step 9569999 vol min/aver 0.402 load imb.: force 23.4% pme mesh/force 1.238 Step Time 9570000 19140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53229e+03 2.39503e+04 1.66394e+04 1.81379e+02 2.77168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28191e+04 -2.39022e+03 -1.49703e+05 5.65302e+02 -1.36272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58146e+04 -8.04574e+04 2.22733e+05 3.07285e+02 -5.38021e+01 Constr. rmsd 3.16258e-06 DD step 9574999 vol min/aver 0.364 load imb.: force 5.5% pme mesh/force 1.205 Step Time 9575000 19150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40449e+03 2.38751e+04 1.68710e+04 1.33204e+02 2.82739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28332e+04 -2.22270e+03 -1.49177e+05 5.84857e+02 -1.35537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46119e+04 -8.09254e+04 2.22607e+05 3.00664e+02 -3.66680e+02 Constr. rmsd 3.05645e-06 DD step 9579999 vol min/aver 0.368 load imb.: force 5.9% pme mesh/force 1.189 Step Time 9580000 19160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50423e+03 2.42658e+04 1.67735e+04 1.79936e+02 2.76776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31839e+04 -2.79220e+03 -1.47992e+05 6.01483e+02 -1.34876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54745e+04 -7.94011e+04 2.22878e+05 3.05413e+02 -9.01125e+01 Constr. rmsd 3.22449e-06 DD step 9584999 vol min/aver 0.357 load imb.: force 7.1% pme mesh/force 1.191 Step Time 9585000 19170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47858e+03 2.38008e+04 1.68602e+04 1.60058e+02 2.85331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33011e+04 -1.52252e+03 -1.49645e+05 5.37203e+02 -1.35778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50978e+04 -8.06804e+04 2.23030e+05 3.03339e+02 -1.24200e+02 Constr. rmsd 3.30088e-06 DD step 9589999 vol min/aver 0.326 load imb.: force 5.1% pme mesh/force 1.203 Step Time 9590000 19180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32047e+03 2.42280e+04 1.67627e+04 1.51723e+02 2.80204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33277e+04 -2.55908e+03 -1.48001e+05 5.59240e+02 -1.35064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45373e+04 -8.05268e+04 2.22931e+05 3.00253e+02 -5.87177e+02 Constr. rmsd 3.18652e-06 DD step 9594999 vol min/aver 0.330 load imb.: force 6.0% pme mesh/force 1.196 Step Time 9595000 19190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23789e+03 2.37004e+04 1.68207e+04 1.71129e+02 2.78264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34277e+04 -1.92014e+03 -1.49047e+05 5.95222e+02 -1.36087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46279e+04 -8.14593e+04 2.23330e+05 3.00752e+02 4.20995e+01 Constr. rmsd 3.25775e-06 DD step 9599999 vol min/aver 0.313 load imb.: force 6.9% pme mesh/force 1.239 Step Time 9600000 19200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23905e+03 2.42074e+04 1.69065e+04 1.60295e+02 2.84371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31339e+04 -2.28408e+03 -1.48999e+05 5.80572e+02 -1.35480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48139e+04 -8.06657e+04 2.23507e+05 3.01776e+02 -2.17047e+01 Constr. rmsd 3.11135e-06 DD step 9604999 vol min/aver 0.352 load imb.: force 6.8% pme mesh/force 1.197 Step Time 9605000 19210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27111e+03 2.39210e+04 1.69263e+04 1.79492e+02 2.71713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32771e+04 -1.90247e+03 -1.48169e+05 5.54734e+02 -1.34779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54398e+04 -7.93392e+04 2.23437e+05 3.05222e+02 -4.84435e+01 Constr. rmsd 3.25556e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9609999 vol min/aver 0.364! load imb.: force 5.0% pme mesh/force 1.219 Step Time 9610000 19220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35217e+03 2.39250e+04 1.69955e+04 1.80333e+02 2.82329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29881e+04 -1.83809e+03 -1.49819e+05 5.81443e+02 -1.35787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50927e+04 -8.06947e+04 2.23748e+05 3.03311e+02 -2.47104e+02 Constr. rmsd 3.27228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9614999 vol min/aver 0.300! load imb.: force 5.8% pme mesh/force 1.205 Step Time 9615000 19230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35162e+03 2.40064e+04 1.66628e+04 1.84193e+02 2.79931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31225e+04 -2.72554e+03 -1.48426e+05 5.48196e+02 -1.35721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49354e+04 -8.07858e+04 2.23871e+05 3.02445e+02 -1.95272e+02 Constr. rmsd 3.12982e-06 DD step 9619999 vol min/aver 0.351 load imb.: force 5.1% pme mesh/force 1.230 Step Time 9620000 19240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55545e+03 2.40601e+04 1.68715e+04 1.64450e+02 2.81235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30605e+04 -3.26675e+03 -1.47407e+05 5.53659e+02 -1.34716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46691e+04 -8.00472e+04 2.24007e+05 3.00979e+02 -3.85306e+02 Constr. rmsd 3.15479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9624999 vol min/aver 0.298! load imb.: force 13.4% pme mesh/force 1.156 Step Time 9625000 19250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36325e+03 2.39406e+04 1.68653e+04 1.64459e+02 2.82073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30951e+04 -2.21346e+03 -1.49218e+05 5.86167e+02 -1.35786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60110e+04 -7.97746e+04 2.24075e+05 3.08366e+02 1.51572e+02 Constr. rmsd 3.10547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9629999 vol min/aver 0.298! load imb.: force 5.8% pme mesh/force 1.220 Step Time 9630000 19260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56757e+03 2.37272e+04 1.69014e+04 1.69366e+02 2.75410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32502e+04 -2.46144e+03 -1.48463e+05 5.96330e+02 -1.35459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49311e+04 -8.05276e+04 2.24144e+05 3.02421e+02 -3.21870e+02 Constr. rmsd 3.29833e-06 DD step 9634999 vol min/aver 0.301 load imb.: force 7.2% pme mesh/force 1.253 Step Time 9635000 19270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34432e+03 2.34242e+04 1.68739e+04 1.83388e+02 2.86196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32867e+04 -1.85395e+03 -1.48485e+05 5.83278e+02 -1.35354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49095e+04 -8.04449e+04 2.24312e+05 3.02302e+02 -4.76419e+02 Constr. rmsd 3.08913e-06 DD step 9639999 vol min/aver 0.305 load imb.: force 5.8% pme mesh/force 1.201 Step Time 9640000 19280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41867e+03 2.43198e+04 1.67476e+04 2.07964e+02 2.76410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32016e+04 -2.64067e+03 -1.48454e+05 5.56253e+02 -1.35282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46724e+04 -8.06095e+04 2.24873e+05 3.00997e+02 -5.04384e+02 Constr. rmsd 3.07796e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9644999 vol min/aver 0.293! load imb.: force 8.1% pme mesh/force 1.183 Step Time 9645000 19290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34815e+03 2.43672e+04 1.69754e+04 1.96336e+02 2.73047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34766e+04 -2.09367e+03 -1.47618e+05 5.88777e+02 -1.33982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55647e+04 -7.84177e+04 2.24774e+05 3.05909e+02 -5.59595e+02 Constr. rmsd 3.19353e-06 DD step 9649999 vol min/aver 0.311 load imb.: force 7.8% pme mesh/force 1.248 Step Time 9650000 19300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52309e+03 2.41492e+04 1.69987e+04 2.16456e+02 2.72139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36101e+04 -2.90582e+03 -1.47397e+05 5.67826e+02 -1.34737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51894e+04 -7.95472e+04 2.25072e+05 3.03843e+02 5.35022e+01 Constr. rmsd 3.13070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9654999 vol min/aver 0.297! load imb.: force 7.8% pme mesh/force 1.296 Step Time 9655000 19310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40989e+03 2.39182e+04 1.69263e+04 1.57621e+02 2.87333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32725e+04 -2.08166e+03 -1.49306e+05 5.70342e+02 -1.35804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52839e+04 -8.05205e+04 2.25273e+05 3.04363e+02 1.61847e+02 Constr. rmsd 3.33151e-06 DD step 9659999 vol min/aver 0.347 load imb.: force 6.1% pme mesh/force 1.273 Step Time 9660000 19320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28019e+03 2.37257e+04 1.68099e+04 1.59934e+02 2.97261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30665e+04 -2.81358e+03 -1.47433e+05 5.35211e+02 -1.34830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57181e+04 -7.91118e+04 2.25446e+05 3.06754e+02 3.05544e+02 Constr. rmsd 3.27158e-06 DD step 9664999 vol min/aver 0.378 load imb.: force 6.5% pme mesh/force 1.204 Step Time 9665000 19330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24345e+03 2.41247e+04 1.69153e+04 1.72221e+02 2.87377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33261e+04 -2.33185e+03 -1.48014e+05 5.45636e+02 -1.34797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47564e+04 -8.00409e+04 2.25454e+05 3.01459e+02 5.88775e+01 Constr. rmsd 3.15734e-06 DD step 9669999 vol min/aver 0.355 load imb.: force 6.3% pme mesh/force 1.207 Step Time 9670000 19340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28914e+03 2.38571e+04 1.69485e+04 1.93690e+02 2.80517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34290e+04 -2.14626e+03 -1.48893e+05 5.47107e+02 -1.35828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52522e+04 -8.05756e+04 2.25718e+05 3.04189e+02 -3.26367e+01 Constr. rmsd 3.19163e-06 DD step 9674999 vol min/aver 0.364 load imb.: force 8.0% pme mesh/force 1.230 Step Time 9675000 19350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60998e+03 2.41418e+04 1.68061e+04 1.38459e+02 2.79317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32011e+04 -2.02203e+03 -1.48351e+05 5.69046e+02 -1.34515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50074e+04 -7.95079e+04 2.25696e+05 3.02841e+02 5.24581e+01 Constr. rmsd 3.27433e-06 DD step 9679999 vol min/aver 0.348 load imb.: force 6.8% pme mesh/force 1.196 Step Time 9680000 19360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30253e+03 2.40701e+04 1.67178e+04 2.08711e+02 2.82563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30110e+04 -2.88474e+03 -1.48615e+05 6.08687e+02 -1.35777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43751e+04 -8.14023e+04 2.26178e+05 2.99360e+02 3.63292e+02 Constr. rmsd 3.26881e-06 DD step 9684999 vol min/aver 0.301 load imb.: force 6.9% pme mesh/force 1.179 Step Time 9685000 19370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30078e+03 2.44731e+04 1.71020e+04 1.72196e+02 2.86017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34956e+04 -2.09689e+03 -1.48453e+05 5.93324e+02 -1.34544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53352e+04 -7.92087e+04 2.26228e+05 3.04646e+02 2.43401e+02 Constr. rmsd 3.17113e-06 DD step 9689999 vol min/aver 0.353 load imb.: force 6.1% pme mesh/force 1.196 Step Time 9690000 19380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62654e+03 2.42928e+04 1.67904e+04 1.54850e+02 2.81193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35305e+04 -2.03926e+03 -1.48720e+05 5.68045e+02 -1.35045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56418e+04 -7.94029e+04 2.26229e+05 3.06334e+02 7.97940e+01 Constr. rmsd 3.20266e-06 DD step 9694999 vol min/aver 0.362 load imb.: force 5.9% pme mesh/force 1.202 Step Time 9695000 19390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28919e+03 2.39308e+04 1.70148e+04 1.48898e+02 2.77686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35736e+04 -2.50191e+03 -1.47908e+05 5.52988e+02 -1.35270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54190e+04 -7.98514e+04 2.26485e+05 3.05107e+02 2.67902e+01 Constr. rmsd 3.08627e-06 DD step 9699999 vol min/aver 0.400 load imb.: force 7.0% pme mesh/force 1.187 Step Time 9700000 19400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17951e+03 2.41867e+04 1.70169e+04 1.52223e+02 2.89061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33619e+04 -2.27248e+03 -1.48458e+05 5.85679e+02 -1.35081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55664e+04 -7.95145e+04 2.26837e+05 3.05919e+02 5.14739e+02 Constr. rmsd 3.06155e-06 DD step 9704999 vol min/aver 0.377 load imb.: force 8.5% pme mesh/force 1.207 Step Time 9705000 19410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41705e+03 2.43436e+04 1.68343e+04 2.20067e+02 2.83660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32882e+04 -2.45053e+03 -1.48388e+05 5.64850e+02 -1.34910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53215e+04 -7.95890e+04 2.27000e+05 3.04570e+02 4.01601e+02 Constr. rmsd 3.18817e-06 DD step 9709999 vol min/aver 0.365 load imb.: force 5.8% pme mesh/force 1.187 Step Time 9710000 19420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24436e+03 2.36104e+04 1.70062e+04 1.81986e+02 2.86742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28784e+04 -2.05178e+03 -1.49913e+05 5.57919e+02 -1.36375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41712e+04 -8.22042e+04 2.27178e+05 2.98238e+02 1.63938e+02 Constr. rmsd 3.18425e-06 DD step 9714999 vol min/aver 0.313 load imb.: force 8.7% pme mesh/force 1.222 Step Time 9715000 19430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22795e+03 2.42529e+04 1.68310e+04 1.76358e+02 2.82819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34640e+04 -2.90253e+03 -1.48173e+05 5.91038e+02 -1.35632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48763e+04 -8.07554e+04 2.27136e+05 3.02120e+02 -1.69599e+02 Constr. rmsd 3.15245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9719999 vol min/aver 0.296! load imb.: force 5.4% pme mesh/force 1.186 Step Time 9720000 19440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40744e+03 2.43368e+04 1.71142e+04 2.00291e+02 2.84879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36111e+04 -2.72451e+03 -1.48172e+05 5.64115e+02 -1.35036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51322e+04 -7.99038e+04 2.27342e+05 3.03528e+02 -9.19801e+01 Constr. rmsd 3.11511e-06 DD step 9724999 vol min/aver 0.326 load imb.: force 6.4% pme mesh/force 1.202 Step Time 9725000 19450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26990e+03 2.39138e+04 1.69584e+04 1.82189e+02 2.82167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33922e+04 -1.50220e+03 -1.49599e+05 5.57886e+02 -1.35789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54744e+04 -8.03150e+04 2.27569e+05 3.05412e+02 2.49486e+02 Constr. rmsd 3.19796e-06 DD step 9729999 vol min/aver 0.307 load imb.: force 9.5% pme mesh/force 1.194 Step Time 9730000 19460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32824e+03 2.40594e+04 1.69961e+04 1.70267e+02 2.92973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33360e+04 -2.80795e+03 -1.48139e+05 5.48991e+02 -1.35250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47641e+04 -8.04860e+04 2.27664e+05 3.01502e+02 4.71460e+02 Constr. rmsd 3.13451e-06 DD step 9734999 vol min/aver 0.340 load imb.: force 10.1% pme mesh/force 1.193 Step Time 9735000 19470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54133e+03 2.42590e+04 1.69126e+04 1.57749e+02 2.81892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35466e+04 -2.38634e+03 -1.47995e+05 5.82345e+02 -1.34656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49615e+04 -7.96945e+04 2.27853e+05 3.02589e+02 -2.33415e+02 Constr. rmsd 3.04282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9739999 vol min/aver 0.317! load imb.: force 8.5% pme mesh/force 1.193 Step Time 9740000 19480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23012e+03 2.37084e+04 1.69873e+04 1.82300e+02 2.71494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34312e+04 -2.47768e+03 -1.48557e+05 5.67084e+02 -1.36075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53750e+04 -8.07003e+04 2.27784e+05 3.04865e+02 -3.17626e+01 Constr. rmsd 3.19213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9744999 vol min/aver 0.296! load imb.: force 11.1% pme mesh/force 1.192 Step Time 9745000 19490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53790e+03 2.39866e+04 1.67877e+04 2.07169e+02 2.85989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32622e+04 -2.14409e+03 -1.49192e+05 5.48919e+02 -1.35670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58585e+04 -7.98119e+04 2.28164e+05 3.07527e+02 -6.61216e+01 Constr. rmsd 3.18029e-06 DD step 9749999 vol min/aver 0.327 load imb.: force 7.3% pme mesh/force 1.209 Step Time 9750000 19500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57539e+03 2.40447e+04 1.68182e+04 1.88242e+02 2.78995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30326e+04 -2.21982e+03 -1.48534e+05 5.75966e+02 -1.34794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51340e+04 -7.96600e+04 2.28494e+05 3.03538e+02 2.02600e+02 Constr. rmsd 3.26994e-06 DD step 9754999 vol min/aver 0.398 load imb.: force 9.7% pme mesh/force 1.173 Step Time 9755000 19510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32706e+03 2.39720e+04 1.69403e+04 1.97938e+02 2.75601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35525e+04 -2.29008e+03 -1.48347e+05 5.29096e+02 -1.35467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58860e+04 -7.95810e+04 2.28248e+05 3.07679e+02 4.27684e+01 Constr. rmsd 3.22342e-06 DD step 9759999 vol min/aver 0.467 load imb.: force 7.5% pme mesh/force 1.219 Step Time 9760000 19520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39780e+03 2.42924e+04 1.71301e+04 1.52099e+02 2.81151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37169e+04 -2.53154e+03 -1.48331e+05 5.81933e+02 -1.35213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57632e+04 -7.94501e+04 2.28636e+05 3.07002e+02 -4.23041e+02 Constr. rmsd 3.16599e-06 DD step 9764999 vol min/aver 0.425 load imb.: force 7.2% pme mesh/force 1.169 Step Time 9765000 19530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46542e+03 2.39481e+04 1.68119e+04 1.69665e+02 2.83997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36147e+04 -1.72575e+03 -1.49230e+05 5.50066e+02 -1.35785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52894e+04 -8.04957e+04 2.28783e+05 3.04394e+02 3.46999e+02 Constr. rmsd 3.34424e-06 DD step 9769999 vol min/aver 0.335 load imb.: force 7.8% pme mesh/force 1.209 Step Time 9770000 19540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35187e+03 2.31486e+04 1.69049e+04 1.56921e+02 2.91875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35225e+04 -2.03543e+03 -1.49239e+05 5.22639e+02 -1.36793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51730e+04 -8.16201e+04 2.29022e+05 3.03753e+02 3.77193e+02 Constr. rmsd 3.13774e-06 DD step 9774999 vol min/aver 0.314 load imb.: force 7.8% pme mesh/force 1.236 Step Time 9775000 19550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39074e+03 2.40953e+04 1.67845e+04 1.98651e+02 2.87138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34208e+04 -2.56344e+03 -1.47954e+05 5.43195e+02 -1.35055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47996e+04 -8.02552e+04 2.28986e+05 3.01697e+02 -4.47988e+02 Constr. rmsd 3.24114e-06 DD step 9779999 vol min/aver 0.342 load imb.: force 7.0% pme mesh/force 1.162 Step Time 9780000 19560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39926e+03 2.40151e+04 1.67961e+04 2.05994e+02 2.86452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33498e+04 -2.31980e+03 -1.48539e+05 5.69516e+02 -1.35358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50981e+04 -8.02602e+04 2.29194e+05 3.03340e+02 2.02584e+02 Constr. rmsd 3.22517e-06 DD step 9784999 vol min/aver 0.335 load imb.: force 7.1% pme mesh/force 1.203 Step Time 9785000 19570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21615e+03 2.42917e+04 1.67897e+04 1.65297e+02 2.87020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35491e+04 -2.73460e+03 -1.48055e+05 5.54260e+02 -1.35451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52793e+04 -8.01719e+04 2.29410e+05 3.04338e+02 -3.28663e+02 Constr. rmsd 3.21310e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9789999 vol min/aver 0.310! load imb.: force 13.6% pme mesh/force 1.124 Step Time 9790000 19580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39142e+03 2.36482e+04 1.68665e+04 1.52409e+02 2.92597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35960e+04 -2.04086e+03 -1.49127e+05 5.58543e+02 -1.36221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54898e+04 -8.07314e+04 2.29834e+05 3.05497e+02 2.08757e+02 Constr. rmsd 3.24804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9794999 vol min/aver 0.295! load imb.: force 24.6% pme mesh/force 1.022 Step Time 9795000 19590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37277e+03 2.34135e+04 1.69062e+04 1.80052e+02 2.94405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36549e+04 -2.08805e+03 -1.49107e+05 5.35603e+02 -1.36498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53182e+04 -8.11800e+04 2.29929e+05 3.04552e+02 2.17813e+02 Constr. rmsd 3.18752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9799999 vol min/aver 0.299! load imb.: force 8.0% pme mesh/force 1.208 Step Time 9800000 19600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32405e+03 2.40298e+04 1.68940e+04 1.73349e+02 2.82628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36512e+04 -3.12765e+03 -1.47798e+05 5.81551e+02 -1.35748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50674e+04 -8.06808e+04 2.30221e+05 3.03171e+02 1.53204e+02 Constr. rmsd 3.21932e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9804999 vol min/aver 0.324! load imb.: force 5.4% pme mesh/force 1.215 Step Time 9805000 19610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30261e+03 2.37329e+04 1.68382e+04 1.47108e+02 2.78981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34196e+04 -2.82306e+03 -1.48287e+05 5.48552e+02 -1.36170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51091e+04 -8.10610e+04 2.30127e+05 3.03401e+02 2.55927e+01 Constr. rmsd 3.19711e-06 DD step 9809999 vol min/aver 0.315 load imb.: force 7.8% pme mesh/force 1.230 Step Time 9810000 19620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45933e+03 2.38871e+04 1.69023e+04 1.94792e+02 2.78245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37347e+04 -2.48225e+03 -1.48198e+05 5.61074e+02 -1.35628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47620e+04 -8.08663e+04 2.30310e+05 3.01490e+02 -2.96958e+02 Constr. rmsd 3.31288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9814999 vol min/aver 0.334! load imb.: force 7.3% pme mesh/force 1.179 Step Time 9815000 19630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32180e+03 2.39598e+04 1.69796e+04 1.63851e+02 2.78973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35584e+04 -3.14300e+03 -1.47541e+05 5.49563e+02 -1.35478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53047e+04 -8.01732e+04 2.30586e+05 3.04478e+02 -9.37430e-01 Constr. rmsd 3.20770e-06 DD step 9819999 vol min/aver 0.304 load imb.: force 5.6% pme mesh/force 1.224 Step Time 9820000 19640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30315e+03 2.38510e+04 1.70173e+04 1.87715e+02 2.94012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35735e+04 -2.40996e+03 -1.48699e+05 5.92548e+02 -1.35791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49694e+04 -8.08214e+04 2.30510e+05 3.02632e+02 1.07150e+02 Constr. rmsd 3.11535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9824999 vol min/aver 0.326! load imb.: force 7.5% pme mesh/force 1.224 Step Time 9825000 19650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47786e+03 2.41214e+04 1.66754e+04 1.80183e+02 2.82202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33062e+04 -2.22218e+03 -1.48630e+05 5.94348e+02 -1.35288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42072e+04 -8.10803e+04 2.30764e+05 2.98436e+02 -2.06060e+02 Constr. rmsd 3.07157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9829999 vol min/aver 0.298! load imb.: force 7.7% pme mesh/force 1.176 Step Time 9830000 19660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43087e+03 2.42268e+04 1.70790e+04 1.77045e+02 2.85582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37747e+04 -2.76139e+03 -1.47306e+05 5.88800e+02 -1.34483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46748e+04 -7.98085e+04 2.30751e+05 3.01010e+02 -2.00021e+02 Constr. rmsd 3.16381e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9834999 vol min/aver 0.301! load imb.: force 11.8% pme mesh/force 1.193 Step Time 9835000 19670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39080e+03 2.39020e+04 1.68287e+04 1.90442e+02 2.78550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36341e+04 -2.17529e+03 -1.47628e+05 5.83174e+02 -1.34757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57154e+04 -7.90419e+04 2.30962e+05 3.06739e+02 1.35546e+02 Constr. rmsd 3.28205e-06 DD step 9839999 vol min/aver 0.304 load imb.: force 11.4% pme mesh/force 1.132 Step Time 9840000 19680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38700e+03 2.38737e+04 1.67671e+04 1.74095e+02 2.87323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37573e+04 -2.40780e+03 -1.48399e+05 5.63035e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48797e+04 -8.10462e+04 2.31267e+05 3.02138e+02 -1.95414e+02 Constr. rmsd 3.13172e-06 DD step 9844999 vol min/aver 0.236 load imb.: force 9.5% pme mesh/force 1.213 Step Time 9845000 19690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36927e+03 2.40954e+04 1.68955e+04 1.86697e+02 2.79626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37342e+04 -2.49884e+03 -1.47963e+05 5.56819e+02 -1.35296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51815e+04 -8.01147e+04 2.31365e+05 3.03800e+02 1.51451e+02 Constr. rmsd 3.24245e-06 DD step 9849999 vol min/aver 0.384 load imb.: force 11.9% pme mesh/force 1.279 Step Time 9850000 19700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27335e+03 2.40095e+04 1.68725e+04 1.52397e+02 2.79834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35871e+04 -2.63152e+03 -1.47658e+05 5.59774e+02 -1.35210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48589e+04 -8.03515e+04 2.31273e+05 3.02024e+02 -3.40097e+02 Constr. rmsd 3.26717e-06 DD step 9854999 vol min/aver 0.354 load imb.: force 20.7% pme mesh/force 1.123 Step Time 9855000 19710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48246e+03 2.37312e+04 1.67072e+04 1.61241e+02 2.82074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37340e+04 -2.23493e+03 -1.48633e+05 5.56011e+02 -1.36143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52571e+04 -8.08859e+04 2.31593e+05 3.04216e+02 -9.29439e+01 Constr. rmsd 3.18374e-06 DD step 9859999 vol min/aver 0.324 load imb.: force 8.3% pme mesh/force 1.206 Step Time 9860000 19720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27244e+03 2.39261e+04 1.67957e+04 1.70621e+02 2.85946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37954e+04 -2.39707e+03 -1.48512e+05 5.90684e+02 -1.36090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52225e+04 -8.08672e+04 2.31870e+05 3.04025e+02 -1.46096e+02 Constr. rmsd 3.23178e-06 DD step 9864999 vol min/aver 0.323 load imb.: force 17.7% pme mesh/force 1.155 Step Time 9865000 19730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20016e+03 2.38246e+04 1.66770e+04 1.60021e+02 2.91089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32736e+04 -2.25592e+03 -1.48752e+05 5.93703e+02 -1.35915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52015e+04 -8.07139e+04 2.32176e+05 3.03910e+02 6.68665e+02 Constr. rmsd 3.14844e-06 DD step 9869999 vol min/aver 0.314 load imb.: force 7.4% pme mesh/force 1.220 Step Time 9870000 19740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38307e+03 2.38768e+04 1.70330e+04 1.97451e+02 2.91531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34885e+04 -2.23139e+03 -1.48283e+05 5.69201e+02 -1.35028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48675e+04 -8.01602e+04 2.32385e+05 3.02071e+02 7.40067e+02 Constr. rmsd 3.22115e-06 DD step 9874999 vol min/aver 0.379 load imb.: force 7.1% pme mesh/force 1.295 Step Time 9875000 19750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30907e+03 2.42324e+04 1.70753e+04 1.66454e+02 2.99769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35776e+04 -2.42877e+03 -1.47717e+05 5.42356e+02 -1.34400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51021e+04 -7.92977e+04 2.32492e+05 3.03363e+02 2.43246e+02 Constr. rmsd 3.16467e-06 DD step 9879999 vol min/aver 0.330 load imb.: force 8.1% pme mesh/force 1.192 Step Time 9880000 19760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27046e+03 2.41741e+04 1.70573e+04 2.05523e+02 2.78254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37863e+04 -2.66492e+03 -1.47834e+05 5.54242e+02 -1.35241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56895e+04 -7.95511e+04 2.32577e+05 3.06596e+02 -2.35923e+02 Constr. rmsd 3.28786e-06 DD step 9884999 vol min/aver 0.353 load imb.: force 10.3% pme mesh/force 1.208 Step Time 9885000 19770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39757e+03 2.37916e+04 1.68521e+04 1.59005e+02 2.76831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36509e+04 -2.86384e+03 -1.47793e+05 5.73974e+02 -1.35765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48125e+04 -8.09523e+04 2.32797e+05 3.01768e+02 -3.01132e+02 Constr. rmsd 3.00889e-06 DD step 9889999 vol min/aver 0.312 load imb.: force 5.7% pme mesh/force 1.237 Step Time 9890000 19780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27639e+03 2.41683e+04 1.67409e+04 1.81105e+02 2.73679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40400e+04 -2.40584e+03 -1.48044e+05 5.78624e+02 -1.35808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52298e+04 -8.05779e+04 2.32805e+05 3.04066e+02 -2.67846e+01 Constr. rmsd 3.21459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9894999 vol min/aver 0.300! load imb.: force 7.4% pme mesh/force 1.216 Step Time 9895000 19790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28440e+03 2.41783e+04 1.69252e+04 1.86925e+02 2.83211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41314e+04 -3.17202e+03 -1.47899e+05 5.61913e+02 -1.36233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45612e+04 -8.16719e+04 2.33113e+05 3.00385e+02 3.56075e+01 Constr. rmsd 3.03152e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9899999 vol min/aver 0.302! load imb.: force 6.9% pme mesh/force 1.235 Step Time 9900000 19800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54785e+03 2.38944e+04 1.67511e+04 1.68245e+02 2.80950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33086e+04 -1.79920e+03 -1.49198e+05 5.70831e+02 -1.35564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52132e+04 -8.03504e+04 2.33402e+05 3.03974e+02 -1.72230e+02 Constr. rmsd 3.26712e-06 DD step 9904999 vol min/aver 0.325 load imb.: force 6.2% pme mesh/force 1.210 Step Time 9905000 19810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41743e+03 2.41387e+04 1.69063e+04 1.97108e+02 2.81121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37726e+04 -2.23963e+03 -1.48264e+05 5.88084e+02 -1.35217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50405e+04 -8.01769e+04 2.33393e+05 3.03024e+02 2.02841e+02 Constr. rmsd 3.14685e-06 DD step 9909999 vol min/aver 0.301 load imb.: force 6.9% pme mesh/force 1.291 Step Time 9910000 19820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39579e+03 2.35153e+04 1.70247e+04 1.64980e+02 2.88778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35895e+04 -1.91396e+03 -1.49040e+05 5.43684e+02 -1.36012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53580e+04 -8.06535e+04 2.33617e+05 3.04772e+02 7.89646e+02 Constr. rmsd 3.27803e-06 DD step 9914999 vol min/aver 0.427 load imb.: force 5.8% pme mesh/force 1.203 Step Time 9915000 19830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31994e+03 2.39522e+04 1.68465e+04 1.82409e+02 2.80762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39575e+04 -2.73506e+03 -1.48419e+05 5.83866e+02 -1.36419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44445e+04 -8.19747e+04 2.33857e+05 2.99742e+02 -2.79511e+02 Constr. rmsd 3.18258e-06 DD step 9919999 vol min/aver 0.355 load imb.: force 7.2% pme mesh/force 1.227 Step Time 9920000 19840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46187e+03 2.35121e+04 1.66169e+04 1.46001e+02 2.80881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39448e+04 -2.33423e+03 -1.49220e+05 5.73771e+02 -1.37380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46409e+04 -8.27390e+04 2.34101e+05 3.00824e+02 2.34921e+02 Constr. rmsd 3.03226e-06 DD step 9924999 vol min/aver 0.318 load imb.: force 8.1% pme mesh/force 1.205 Step Time 9925000 19850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48769e+03 2.39662e+04 1.68239e+04 1.77038e+02 2.85895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34641e+04 -2.90662e+03 -1.48801e+05 6.11222e+02 -1.36247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48887e+04 -8.13583e+04 2.34064e+05 3.02188e+02 -2.27995e+02 Constr. rmsd 3.13757e-06 DD step 9929999 vol min/aver 0.328 load imb.: force 6.0% pme mesh/force 1.217 Step Time 9930000 19860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20454e+03 2.38811e+04 1.67413e+04 2.00645e+02 2.78367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37053e+04 -2.62849e+03 -1.48397e+05 5.48735e+02 -1.36371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48633e+04 -8.15074e+04 2.34197e+05 3.02048e+02 -2.03208e+01 Constr. rmsd 3.32792e-06 DD step 9934999 vol min/aver 0.416 load imb.: force 5.5% pme mesh/force 1.211 Step Time 9935000 19870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.00079e+03 2.39596e+04 1.67632e+04 1.30531e+02 2.79281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37266e+04 -3.11509e+03 -1.48322e+05 5.65622e+02 -1.36951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47492e+04 -8.22017e+04 2.34384e+05 3.01420e+02 -2.02503e+02 Constr. rmsd 3.26021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9939999 vol min/aver 0.373! load imb.: force 5.8% pme mesh/force 1.230 Step Time 9940000 19880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57643e+03 2.41608e+04 1.69359e+04 1.61630e+02 2.87240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38958e+04 -3.07681e+03 -1.46397e+05 6.08703e+02 -1.34054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64559e+04 -7.75978e+04 2.34419e+05 3.10816e+02 1.69106e+02 Constr. rmsd 3.24483e-06 DD step 9944999 vol min/aver 0.338 load imb.: force 6.9% pme mesh/force 1.225 Step Time 9945000 19890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54804e+03 2.38633e+04 1.69553e+04 2.04581e+02 2.69148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40669e+04 -2.43001e+03 -1.47338e+05 5.18641e+02 -1.35054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54143e+04 -7.96396e+04 2.34523e+05 3.05082e+02 -2.22691e+02 Constr. rmsd 3.11085e-06 DD step 9949999 vol min/aver 0.315 load imb.: force 24.4% pme mesh/force 1.102 Step Time 9950000 19900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19614e+03 2.35979e+04 1.69891e+04 1.92315e+02 2.90304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32342e+04 -1.78196e+03 -1.49620e+05 5.87612e+02 -1.36170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54187e+04 -8.07509e+04 2.35049e+05 3.05106e+02 1.06490e+03 Constr. rmsd 3.25438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 9954999 vol min/aver 0.370! load imb.: force 7.0% pme mesh/force 1.213 Step Time 9955000 19910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19482e+03 2.39420e+04 1.68733e+04 1.76893e+02 2.83947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38329e+04 -2.98197e+03 -1.48190e+05 5.50666e+02 -1.36428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49226e+04 -8.15053e+04 2.35168e+05 3.02374e+02 2.10894e+02 Constr. rmsd 3.22758e-06 DD step 9959999 vol min/aver 0.411 load imb.: force 6.4% pme mesh/force 1.210 Step Time 9960000 19920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29750e+03 2.36983e+04 1.69396e+04 1.64409e+02 2.72843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35860e+04 -2.57251e+03 -1.49262e+05 5.87293e+02 -1.37005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48918e+04 -8.21133e+04 2.35098e+05 3.02205e+02 -4.38033e+02 Constr. rmsd 3.14709e-06 DD step 9964999 vol min/aver 0.368 load imb.: force 7.5% pme mesh/force 1.192 Step Time 9965000 19930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45121e+03 2.38762e+04 1.69798e+04 1.58792e+02 2.74394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37386e+04 -2.82739e+03 -1.47495e+05 6.16524e+02 -1.35235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56819e+04 -7.95528e+04 2.35237e+05 3.06555e+02 -5.93033e+02 Constr. rmsd 3.26661e-06 DD step 9969999 vol min/aver 0.324 load imb.: force 8.9% pme mesh/force 1.209 Step Time 9970000 19940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36621e+03 2.33302e+04 1.69651e+04 1.42517e+02 2.80056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34362e+04 -2.25218e+03 -1.49174e+05 6.02780e+02 -1.36655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45574e+04 -8.20972e+04 2.35316e+05 3.00364e+02 -2.12544e+02 Constr. rmsd 3.04772e-06 DD step 9974999 vol min/aver 0.324 load imb.: force 6.3% pme mesh/force 1.210 Step Time 9975000 19950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35558e+03 2.39563e+04 1.68925e+04 1.54805e+02 2.82253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35937e+04 -2.39200e+03 -1.48736e+05 5.26170e+02 -1.36014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47844e+04 -8.12293e+04 2.35390e+05 3.01613e+02 -9.89248e+01 Constr. rmsd 3.16134e-06 DD step 9979999 vol min/aver 0.349 load imb.: force 8.8% pme mesh/force 1.235 Step Time 9980000 19960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59624e+03 2.39240e+04 1.71572e+04 2.04047e+02 2.93804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40748e+04 -2.68583e+03 -1.48251e+05 6.08814e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44342e+04 -8.11488e+04 2.35792e+05 2.99685e+02 7.61797e+01 Constr. rmsd 3.18046e-06 DD step 9984999 vol min/aver 0.366 load imb.: force 8.1% pme mesh/force 1.281 Step Time 9985000 19970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30908e+03 2.37436e+04 1.71047e+04 1.81014e+02 2.84301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38075e+04 -2.24978e+03 -1.49342e+05 5.65138e+02 -1.36652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50987e+04 -8.15536e+04 2.35974e+05 3.03344e+02 1.67259e+02 Constr. rmsd 3.15879e-06 DD step 9989999 vol min/aver 0.360 load imb.: force 7.6% pme mesh/force 1.278 Step Time 9990000 19980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32664e+03 2.39623e+04 1.71393e+04 1.52546e+02 2.88266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42963e+04 -2.36222e+03 -1.47847e+05 5.46802e+02 -1.35495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56346e+04 -7.98602e+04 2.36004e+05 3.06294e+02 7.77176e+02 Constr. rmsd 3.24157e-06 DD step 9994999 vol min/aver 0.376 load imb.: force 6.1% pme mesh/force 1.259 Step Time 9995000 19990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24545e+03 2.39563e+04 1.68604e+04 2.02003e+02 2.76705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39576e+04 -2.94295e+03 -1.47864e+05 5.67945e+02 -1.36165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46949e+04 -8.14705e+04 2.36267e+05 3.01121e+02 -2.82353e+01 Constr. rmsd 3.04720e-06 DD step 9999999 vol min/aver 0.373 load imb.: force 5.7% pme mesh/force 1.234 Step Time 10000000 20000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45189e+03 2.39436e+04 1.69216e+04 1.44247e+02 2.81818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34089e+04 -2.07057e+03 -1.49087e+05 5.36836e+02 -1.35750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56093e+04 -8.01409e+04 2.36409e+05 3.06155e+02 2.33961e+02 Constr. rmsd 3.21727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10004999 vol min/aver 0.288! load imb.: force 13.4% pme mesh/force 1.239 Step Time 10005000 20010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47231e+03 2.43116e+04 1.69388e+04 1.66725e+02 2.85186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37784e+04 -2.89550e+03 -1.47578e+05 5.71054e+02 -1.34939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48711e+04 -8.00680e+04 2.36449e+05 3.02091e+02 -2.86068e+01 Constr. rmsd 3.19677e-06 DD step 10009999 vol min/aver 0.318 load imb.: force 7.0% pme mesh/force 1.225 Step Time 10010000 20020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52035e+03 2.37751e+04 1.69613e+04 1.97182e+02 2.85719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37612e+04 -2.68112e+03 -1.48069e+05 5.68241e+02 -1.35632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41897e+04 -8.14427e+04 2.36851e+05 2.98340e+02 1.27214e+02 Constr. rmsd 3.12611e-06 DD step 10014999 vol min/aver 0.335 load imb.: force 6.4% pme mesh/force 1.210 Step Time 10015000 20030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.03243e+03 2.39769e+04 1.70501e+04 1.38458e+02 2.82382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35883e+04 -2.72056e+03 -1.48089e+05 5.73411e+02 -1.35802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44725e+04 -8.13298e+04 2.36982e+05 2.99896e+02 3.27855e+02 Constr. rmsd 3.02371e-06 DD step 10019999 vol min/aver 0.345 load imb.: force 6.0% pme mesh/force 1.218 Step Time 10020000 20040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50483e+03 2.39676e+04 1.71282e+04 1.85808e+02 2.86185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36897e+04 -2.26459e+03 -1.48620e+05 5.50800e+02 -1.35375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51526e+04 -8.02221e+04 2.36986e+05 3.03641e+02 -3.06162e+02 Constr. rmsd 3.18777e-06 DD step 10024999 vol min/aver 0.319 load imb.: force 9.1% pme mesh/force 1.240 Step Time 10025000 20050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43232e+03 2.39075e+04 1.68001e+04 1.61208e+02 2.73680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33062e+04 -2.71444e+03 -1.47992e+05 5.64138e+02 -1.35411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54121e+04 -7.99986e+04 2.36988e+05 3.05069e+02 5.26593e+00 Constr. rmsd 3.23371e-06 DD step 10029999 vol min/aver 0.398 load imb.: force 7.6% pme mesh/force 1.210 Step Time 10030000 20060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55454e+03 2.41543e+04 1.70181e+04 1.94470e+02 2.67177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35190e+04 -3.03316e+03 -1.47523e+05 5.82825e+02 -1.34900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47656e+04 -8.01339e+04 2.37048e+05 3.01510e+02 -7.58541e+02 Constr. rmsd 3.25187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10034999 vol min/aver 0.365! load imb.: force 7.3% pme mesh/force 1.221 Step Time 10035000 20070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55869e+03 2.38699e+04 1.68207e+04 1.40285e+02 2.94275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30108e+04 -2.47535e+03 -1.48461e+05 6.09253e+02 -1.35006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50922e+04 -7.99137e+04 2.37352e+05 3.03308e+02 -6.05302e+01 Constr. rmsd 3.20712e-06 DD step 10039999 vol min/aver 0.365 load imb.: force 4.8% pme mesh/force 1.211 Step Time 10040000 20080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33549e+03 2.40638e+04 1.69122e+04 1.94232e+02 2.83094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35369e+04 -2.78170e+03 -1.48291e+05 5.82970e+02 -1.35690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57804e+04 -7.99097e+04 2.37522e+05 3.07097e+02 -3.86952e+01 Constr. rmsd 3.31424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10044999 vol min/aver 0.301! load imb.: force 7.1% pme mesh/force 1.212 Step Time 10045000 20090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36369e+03 2.42205e+04 1.67699e+04 1.99859e+02 2.75457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33342e+04 -2.91844e+03 -1.48631e+05 5.75290e+02 -1.36000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50822e+04 -8.09179e+04 2.37881e+05 3.03253e+02 -7.28766e+02 Constr. rmsd 3.19037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10049999 vol min/aver 0.346! load imb.: force 7.8% pme mesh/force 1.206 Step Time 10050000 20100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30655e+03 2.38287e+04 1.69054e+04 1.73824e+02 2.79890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37483e+04 -2.50198e+03 -1.48468e+05 5.80470e+02 -1.36124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51109e+04 -8.10133e+04 2.37819e+05 3.03411e+02 4.43348e+02 Constr. rmsd 3.14985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10054999 vol min/aver 0.301! load imb.: force 5.3% pme mesh/force 1.254 Step Time 10055000 20110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33507e+03 2.42429e+04 1.69341e+04 1.84879e+02 2.77832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31960e+04 -2.19591e+03 -1.49268e+05 5.82135e+02 -1.35603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54374e+04 -8.01652e+04 2.38120e+05 3.05209e+02 5.80759e+02 Constr. rmsd 3.28357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10059999 vol min/aver 0.296! load imb.: force 9.1% pme mesh/force 1.196 Step Time 10060000 20120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34969e+03 2.39607e+04 1.68496e+04 1.84868e+02 2.85663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35230e+04 -3.10878e+03 -1.47668e+05 5.76175e+02 -1.35522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47925e+04 -8.07297e+04 2.38259e+05 3.01658e+02 1.43863e+02 Constr. rmsd 3.10271e-06 DD step 10064999 vol min/aver 0.337 load imb.: force 5.5% pme mesh/force 1.219 Step Time 10065000 20130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40979e+03 2.39769e+04 1.68546e+04 1.68749e+02 2.74314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35922e+04 -2.43233e+03 -1.47921e+05 5.84673e+02 -1.35208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48054e+04 -8.04022e+04 2.38234e+05 3.01729e+02 -5.00298e+02 Constr. rmsd 3.14861e-06 DD step 10069999 vol min/aver 0.381 load imb.: force 5.4% pme mesh/force 1.224 Step Time 10070000 20140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21403e+03 2.43533e+04 1.69047e+04 1.78865e+02 2.87989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34359e+04 -2.49819e+03 -1.47518e+05 5.66054e+02 -1.34356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56633e+04 -7.86923e+04 2.38137e+05 3.06452e+02 -1.61763e+02 Constr. rmsd 3.36134e-06 DD step 10074999 vol min/aver 0.392 load imb.: force 9.0% pme mesh/force 1.213 Step Time 10075000 20150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23964e+03 2.39430e+04 1.68703e+04 1.80898e+02 2.85659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34227e+04 -2.26728e+03 -1.48409e+05 5.53576e+02 -1.35455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49919e+04 -8.04633e+04 2.38496e+05 3.02756e+02 2.28993e+02 Constr. rmsd 3.15293e-06 DD step 10079999 vol min/aver 0.387 load imb.: force 8.8% pme mesh/force 1.191 Step Time 10080000 20160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33209e+03 2.39764e+04 1.69948e+04 2.26691e+02 2.85409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33621e+04 -2.12086e+03 -1.48825e+05 6.03400e+02 -1.35321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50694e+04 -8.02512e+04 2.38671e+05 3.03183e+02 -1.47223e+02 Constr. rmsd 3.04817e-06 DD step 10084999 vol min/aver 0.397 load imb.: force 7.0% pme mesh/force 1.216 Step Time 10085000 20170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34520e+03 2.35831e+04 1.67856e+04 2.18332e+02 2.81678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32506e+04 -2.90829e+03 -1.47641e+05 5.49617e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53999e+04 -8.01017e+04 2.38800e+05 3.05002e+02 3.62247e+01 Constr. rmsd 3.39399e-06 DD step 10089999 vol min/aver 0.373 load imb.: force 10.6% pme mesh/force 1.196 Step Time 10090000 20180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52296e+03 2.41024e+04 1.69508e+04 1.46068e+02 2.88462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32489e+04 -2.19754e+03 -1.48193e+05 5.69009e+02 -1.34464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54349e+04 -7.90289e+04 2.39110e+05 3.05195e+02 4.61318e+01 Constr. rmsd 3.18757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10094999 vol min/aver 0.335! load imb.: force 6.5% pme mesh/force 1.202 Step Time 10095000 20190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29333e+03 2.39973e+04 1.70360e+04 1.88326e+02 2.86200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35633e+04 -2.31528e+03 -1.48209e+05 5.47250e+02 -1.35163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53217e+04 -7.98418e+04 2.39412e+05 3.04571e+02 -7.05952e+01 Constr. rmsd 3.42994e-06 DD step 10099999 vol min/aver 0.435 load imb.: force 7.3% pme mesh/force 1.222 Step Time 10100000 20200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28590e+03 2.35311e+04 1.68818e+04 1.80182e+02 2.79014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35945e+04 -2.13429e+03 -1.49288e+05 5.97083e+02 -1.36751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40104e+04 -8.27406e+04 2.39795e+05 2.97352e+02 3.72586e+01 Constr. rmsd 3.19319e-06 DD step 10104999 vol min/aver 0.342 load imb.: force 6.8% pme mesh/force 1.217 Step Time 10105000 20210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28785e+03 2.39967e+04 1.67431e+04 1.20091e+02 2.80747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34132e+04 -2.36440e+03 -1.48776e+05 5.95505e+02 -1.36003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53038e+04 -8.06992e+04 2.39640e+05 3.04473e+02 1.06420e+02 Constr. rmsd 3.08884e-06 DD step 10109999 vol min/aver 0.329 load imb.: force 7.8% pme mesh/force 1.234 Step Time 10110000 20220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41532e+03 2.36230e+04 1.69147e+04 1.54170e+02 2.84834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34602e+04 -2.68893e+03 -1.48273e+05 6.16294e+02 -1.35851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45992e+04 -8.12513e+04 2.40053e+05 3.00594e+02 2.76158e+02 Constr. rmsd 3.19319e-06 DD step 10114999 vol min/aver 0.370 load imb.: force 9.5% pme mesh/force 1.218 Step Time 10115000 20230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38867e+03 2.40248e+04 1.70284e+04 1.61448e+02 2.92136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36424e+04 -1.61742e+03 -1.49893e+05 5.78464e+02 -1.36050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54383e+04 -8.06113e+04 2.39981e+05 3.05214e+02 4.87333e+02 Constr. rmsd 3.33509e-06 DD step 10119999 vol min/aver 0.344 load imb.: force 4.7% pme mesh/force 1.205 Step Time 10120000 20240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38500e+03 2.40433e+04 1.71601e+04 2.04458e+02 2.80608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34456e+04 -2.23126e+03 -1.48574e+05 5.76955e+02 -1.35075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56037e+04 -7.94710e+04 2.40265e+05 3.06124e+02 6.72120e+01 Constr. rmsd 3.21467e-06 DD step 10124999 vol min/aver 0.322 load imb.: force 6.9% pme mesh/force 1.173 Step Time 10125000 20250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21704e+03 2.43247e+04 1.70599e+04 1.94235e+02 2.77665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33517e+04 -2.51214e+03 -1.47852e+05 5.74900e+02 -1.34568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57019e+04 -7.88661e+04 2.40123e+05 3.06665e+02 -2.64292e+02 Constr. rmsd 3.30776e-06 DD step 10129999 vol min/aver 0.365 load imb.: force 7.4% pme mesh/force 1.201 Step Time 10130000 20260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19028e+03 2.41044e+04 1.68690e+04 1.93297e+02 2.76589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34416e+04 -2.49963e+03 -1.48743e+05 5.91193e+02 -1.35970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52549e+04 -8.07150e+04 2.40546e+05 3.04204e+02 -3.79369e+02 Constr. rmsd 3.29331e-06 DD step 10134999 vol min/aver 0.393 load imb.: force 5.1% pme mesh/force 1.196 Step Time 10135000 20270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39000e+03 2.41599e+04 1.68560e+04 2.11570e+02 2.75315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37962e+04 -2.17307e+03 -1.48272e+05 5.77212e+02 -1.35294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46792e+04 -8.06146e+04 2.40477e+05 3.01034e+02 -7.46782e+01 Constr. rmsd 3.15331e-06 DD step 10139999 vol min/aver 0.375 load imb.: force 7.0% pme mesh/force 1.203 Step Time 10140000 20280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31713e+03 2.39603e+04 1.68766e+04 1.45043e+02 2.95870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33563e+04 -2.35310e+03 -1.48527e+05 5.73323e+02 -1.35406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49996e+04 -8.04060e+04 2.40887e+05 3.02798e+02 2.10911e+02 Constr. rmsd 3.18122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10144999 vol min/aver 0.307! load imb.: force 7.5% pme mesh/force 1.222 Step Time 10145000 20290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43713e+03 2.42243e+04 1.70070e+04 1.47389e+02 2.87705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31414e+04 -2.31740e+03 -1.48722e+05 6.18149e+02 -1.34870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53375e+04 -7.95324e+04 2.41064e+05 3.04658e+02 1.52225e+02 Constr. rmsd 3.19529e-06 DD step 10149999 vol min/aver 0.299 load imb.: force 6.6% pme mesh/force 1.215 Step Time 10150000 20300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37189e+03 2.41324e+04 1.68690e+04 1.52221e+02 2.80469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36200e+04 -1.93095e+03 -1.48834e+05 5.91727e+02 -1.35463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60940e+04 -7.93688e+04 2.41174e+05 3.08824e+02 2.59515e+01 Constr. rmsd 3.28908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10154999 vol min/aver 0.322! load imb.: force 5.5% pme mesh/force 1.204 Step Time 10155000 20310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37522e+03 2.41229e+04 1.69881e+04 2.06786e+02 2.75503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37145e+04 -1.84497e+03 -1.48904e+05 5.57083e+02 -1.35458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49561e+04 -8.05021e+04 2.41179e+05 3.02559e+02 -1.93459e+02 Constr. rmsd 3.16794e-06 DD step 10159999 vol min/aver 0.371 load imb.: force 6.6% pme mesh/force 1.184 Step Time 10160000 20320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17634e+03 2.37033e+04 1.70709e+04 2.26694e+02 2.81220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35246e+04 -2.23548e+03 -1.49701e+05 6.05365e+02 -1.36866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43027e+04 -8.25635e+04 2.41703e+05 2.98961e+02 1.38025e+02 Constr. rmsd 3.11614e-06 DD step 10164999 vol min/aver 0.321 load imb.: force 9.7% pme mesh/force 1.122 Step Time 10165000 20330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51610e+03 2.37433e+04 1.69434e+04 1.83513e+02 2.80592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36158e+04 -3.07343e+03 -1.48471e+05 5.74043e+02 -1.36394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47340e+04 -8.16603e+04 2.41733e+05 3.01336e+02 -2.17512e+02 Constr. rmsd 3.14836e-06 DD step 10169999 vol min/aver 0.323 load imb.: force 5.2% pme mesh/force 1.204 Step Time 10170000 20340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45768e+03 2.41777e+04 1.70717e+04 1.78373e+02 2.80656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39178e+04 -1.56147e+03 -1.49173e+05 5.94814e+02 -1.35365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43619e+04 -8.10033e+04 2.41888e+05 2.99287e+02 2.44287e+02 Constr. rmsd 3.08972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10174999 vol min/aver 0.337! load imb.: force 8.3% pme mesh/force 1.197 Step Time 10175000 20350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40759e+03 2.41937e+04 1.68613e+04 1.79972e+02 2.82457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34717e+04 -2.35369e+03 -1.48661e+05 5.62581e+02 -1.35456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51557e+04 -8.03007e+04 2.41871e+05 3.03657e+02 -6.17226e+02 Constr. rmsd 3.28206e-06 DD step 10179999 vol min/aver 0.338 load imb.: force 6.3% pme mesh/force 1.215 Step Time 10180000 20360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55716e+03 2.39559e+04 1.69026e+04 2.33979e+02 2.73153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36040e+04 -2.21982e+03 -1.48983e+05 5.91209e+02 -1.35834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43605e+04 -8.14738e+04 2.42246e+05 2.99280e+02 -2.81039e+02 Constr. rmsd 3.14754e-06 DD step 10184999 vol min/aver 0.318 load imb.: force 5.2% pme mesh/force 1.234 Step Time 10185000 20370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32636e+03 2.38495e+04 1.68757e+04 1.62378e+02 2.82877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37253e+04 -1.76121e+03 -1.49389e+05 5.64531e+02 -1.36268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47043e+04 -8.15642e+04 2.42404e+05 3.01173e+02 6.56584e+01 Constr. rmsd 3.27113e-06 DD step 10189999 vol min/aver 0.340 load imb.: force 8.8% pme mesh/force 1.199 Step Time 10190000 20380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54332e+03 2.41420e+04 1.67946e+04 1.43570e+02 2.79583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36006e+04 -2.60403e+03 -1.48135e+05 5.82876e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50794e+04 -8.02576e+04 2.42457e+05 3.03238e+02 -3.29314e+02 Constr. rmsd 3.18477e-06 DD step 10194999 vol min/aver 0.370 load imb.: force 5.0% pme mesh/force 1.234 Step Time 10195000 20390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13417e+03 2.36367e+04 1.68107e+04 1.86976e+02 2.79654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35813e+04 -2.60202e+03 -1.48677e+05 5.77164e+02 -1.36718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47489e+04 -8.19691e+04 2.42593e+05 3.01418e+02 -1.35029e+01 Constr. rmsd 3.23654e-06 DD step 10199999 vol min/aver 0.320 load imb.: force 7.8% pme mesh/force 1.194 Step Time 10200000 20400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43863e+03 2.40830e+04 1.70544e+04 1.62067e+02 2.90187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36590e+04 -1.87362e+03 -1.49157e+05 5.93639e+02 -1.35456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43826e+04 -8.10735e+04 2.42789e+05 2.99401e+02 -1.19334e+02 Constr. rmsd 3.27306e-06 DD step 10204999 vol min/aver 0.321 load imb.: force 8.6% pme mesh/force 1.208 Step Time 10205000 20410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49407e+03 2.39194e+04 1.66274e+04 2.02845e+02 2.75635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33664e+04 -2.29756e+03 -1.48857e+05 5.79259e+02 -1.35942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54169e+04 -8.05249e+04 2.42848e+05 3.05096e+02 -2.87250e+02 Constr. rmsd 3.19499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10209999 vol min/aver 0.308! load imb.: force 5.4% pme mesh/force 1.210 Step Time 10210000 20420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34935e+03 2.38511e+04 1.68395e+04 1.57653e+02 2.82624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33357e+04 -2.26955e+03 -1.48252e+05 5.76712e+02 -1.35257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52123e+04 -8.00444e+04 2.42953e+05 3.03969e+02 -5.13216e+02 Constr. rmsd 3.21504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10214999 vol min/aver 0.334! load imb.: force 5.7% pme mesh/force 1.224 Step Time 10215000 20430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38452e+03 2.40786e+04 1.66188e+04 1.71035e+02 2.83754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35039e+04 -2.94459e+03 -1.48504e+05 5.44301e+02 -1.36318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54637e+04 -8.08539e+04 2.43217e+05 3.05353e+02 -8.25938e+00 Constr. rmsd 3.21212e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10219999 vol min/aver 0.315! load imb.: force 5.2% pme mesh/force 1.237 Step Time 10220000 20440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54109e+03 2.43498e+04 1.66820e+04 1.45828e+02 2.77138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30054e+04 -1.83418e+03 -1.49400e+05 5.77661e+02 -1.35172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55854e+04 -7.95868e+04 2.43485e+05 3.06023e+02 -3.88917e+01 Constr. rmsd 3.21216e-06 DD step 10224999 vol min/aver 0.329 load imb.: force 8.2% pme mesh/force 1.205 Step Time 10225000 20450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26853e+03 2.36819e+04 1.66966e+04 1.75141e+02 2.94939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32050e+04 -1.60954e+03 -1.48633e+05 6.04038e+02 -1.35072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49584e+04 -8.01135e+04 2.43401e+05 3.02571e+02 5.97396e+02 Constr. rmsd 3.23275e-06 DD step 10229999 vol min/aver 0.329 load imb.: force 7.1% pme mesh/force 1.214 Step Time 10230000 20460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41647e+03 2.38275e+04 1.66991e+04 1.50427e+02 2.87290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31878e+04 -2.10818e+03 -1.49251e+05 5.79447e+02 -1.36001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53754e+04 -8.06252e+04 2.43664e+05 3.04867e+02 -2.89149e+02 Constr. rmsd 3.24517e-06 DD step 10234999 vol min/aver 0.355 load imb.: force 6.9% pme mesh/force 1.193 Step Time 10235000 20470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18580e+03 2.40431e+04 1.67475e+04 1.60232e+02 2.75901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35657e+04 -2.29597e+03 -1.48647e+05 6.11687e+02 -1.36002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54023e+04 -8.05994e+04 2.43902e+05 3.05015e+02 -2.06952e+02 Constr. rmsd 3.27050e-06 DD step 10239999 vol min/aver 0.366 load imb.: force 9.4% pme mesh/force 1.228 Step Time 10240000 20480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49382e+03 2.43755e+04 1.68606e+04 1.97451e+02 2.89052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39647e+04 -2.60174e+03 -1.47104e+05 5.52340e+02 -1.34300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53476e+04 -7.89526e+04 2.44044e+05 3.04714e+02 3.57152e+02 Constr. rmsd 3.30106e-06 DD step 10244999 vol min/aver 0.337 load imb.: force 5.1% pme mesh/force 1.263 Step Time 10245000 20490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48284e+03 2.44422e+04 1.67966e+04 1.66681e+02 2.76687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32858e+04 -1.48047e+03 -1.50238e+05 5.99542e+02 -1.35749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50330e+04 -8.07162e+04 2.44501e+05 3.02982e+02 5.77897e+02 Constr. rmsd 3.20735e-06 DD step 10249999 vol min/aver 0.317 load imb.: force 6.1% pme mesh/force 1.190 Step Time 10250000 20500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34417e+03 2.40263e+04 1.68665e+04 1.83827e+02 2.75770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37378e+04 -2.35010e+03 -1.48567e+05 5.86624e+02 -1.35890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50299e+04 -8.08600e+04 2.44433e+05 3.02965e+02 3.08423e+01 Constr. rmsd 3.34051e-06 DD step 10254999 vol min/aver 0.328 load imb.: force 7.2% pme mesh/force 1.170 Step Time 10255000 20510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23321e+03 2.35733e+04 1.68081e+04 1.48859e+02 2.95953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29529e+04 -2.73784e+03 -1.48777e+05 5.61479e+02 -1.36183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54637e+04 -8.07198e+04 2.44855e+05 3.05353e+02 1.77275e+02 Constr. rmsd 3.17463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10259999 vol min/aver 0.308! load imb.: force 6.1% pme mesh/force 1.223 Step Time 10260000 20520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27419e+03 2.40722e+04 1.67854e+04 1.92020e+02 2.73737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33924e+04 -2.11813e+03 -1.49451e+05 5.59719e+02 -1.36340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48470e+04 -8.14935e+04 2.44698e+05 3.01958e+02 -3.64254e+02 Constr. rmsd 3.08562e-06 DD step 10264999 vol min/aver 0.354 load imb.: force 5.7% pme mesh/force 1.220 Step Time 10265000 20530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37041e+03 2.40879e+04 1.67221e+04 1.95485e+02 2.85398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31202e+04 -2.83542e+03 -1.48720e+05 5.75534e+02 -1.35870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49603e+04 -8.09099e+04 2.45116e+05 3.02582e+02 9.24892e+01 Constr. rmsd 3.16286e-06 DD step 10269999 vol min/aver 0.345 load imb.: force 5.9% pme mesh/force 1.220 Step Time 10270000 20540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44609e+03 2.41181e+04 1.68129e+04 1.39688e+02 2.79815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36406e+04 -2.84479e+03 -1.48163e+05 5.71880e+02 -1.35761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49999e+04 -8.07613e+04 2.45122e+05 3.02800e+02 -2.00586e+02 Constr. rmsd 3.25823e-06 DD step 10274999 vol min/aver 0.443 load imb.: force 7.0% pme mesh/force 1.223 Step Time 10275000 20550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32407e+03 2.42201e+04 1.68426e+04 1.60668e+02 2.77835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32731e+04 -1.89307e+03 -1.50068e+05 5.80117e+02 -1.36329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46870e+04 -8.16418e+04 2.45321e+05 3.01077e+02 2.28950e+02 Constr. rmsd 3.19458e-06 DD step 10279999 vol min/aver 0.345 load imb.: force 6.0% pme mesh/force 1.202 Step Time 10280000 20560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50789e+03 2.36733e+04 1.70191e+04 1.77675e+02 2.86586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33492e+04 -2.77669e+03 -1.48160e+05 5.80084e+02 -1.35462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46353e+04 -8.08271e+04 2.45227e+05 3.00792e+02 -2.19261e+02 Constr. rmsd 3.11945e-06 DD step 10284999 vol min/aver 0.341 load imb.: force 4.5% pme mesh/force 1.197 Step Time 10285000 20570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40604e+03 2.38429e+04 1.68737e+04 1.72737e+02 2.87400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30858e+04 -1.72529e+03 -1.49139e+05 5.98785e+02 -1.35182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52949e+04 -7.98867e+04 2.45423e+05 3.04424e+02 2.29099e+02 Constr. rmsd 3.26103e-06 DD step 10289999 vol min/aver 0.348 load imb.: force 6.1% pme mesh/force 1.195 Step Time 10290000 20580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20444e+03 2.39287e+04 1.68862e+04 1.50790e+02 2.84371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32054e+04 -2.91523e+03 -1.47632e+05 5.88490e+02 -1.35150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53952e+04 -7.97548e+04 2.45621e+05 3.04976e+02 2.24757e+02 Constr. rmsd 3.12708e-06 DD step 10294999 vol min/aver 0.368 load imb.: force 4.0% pme mesh/force 1.333 Step Time 10295000 20590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43050e+03 2.39275e+04 1.69667e+04 1.84596e+02 2.77694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34934e+04 -2.04240e+03 -1.48465e+05 5.36483e+02 -1.35178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54291e+04 -7.97493e+04 2.45772e+05 3.05163e+02 -5.22508e+01 Constr. rmsd 3.12495e-06 DD step 10299999 vol min/aver 0.344 load imb.: force 4.8% pme mesh/force 1.172 Step Time 10300000 20600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50127e+03 2.37785e+04 1.68965e+04 1.15603e+02 2.89443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33366e+04 -2.51979e+03 -1.48648e+05 5.33755e+02 -1.35784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48687e+04 -8.09156e+04 2.46163e+05 3.02078e+02 1.98495e+02 Constr. rmsd 3.14457e-06 DD step 10304999 vol min/aver 0.349 load imb.: force 6.6% pme mesh/force 1.260 Step Time 10305000 20610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45750e+03 2.40996e+04 1.68153e+04 1.69362e+02 2.86704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33910e+04 -2.62395e+03 -1.49315e+05 5.90774e+02 -1.36331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47844e+04 -8.15462e+04 2.46400e+05 3.01614e+02 1.67797e+02 Constr. rmsd 3.16485e-06 DD step 10309999 vol min/aver 0.367 load imb.: force 9.7% pme mesh/force 1.302 Step Time 10310000 20620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44222e+03 2.41261e+04 1.66254e+04 1.80370e+02 2.86676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29901e+04 -2.65635e+03 -1.48960e+05 6.12858e+02 -1.35753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45455e+04 -8.12076e+04 2.46438e+05 3.00298e+02 -1.63222e+02 Constr. rmsd 3.14436e-06 DD step 10314999 vol min/aver 0.355 load imb.: force 6.5% pme mesh/force 1.252 Step Time 10315000 20630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46932e+03 2.38730e+04 1.68431e+04 1.78391e+02 2.85572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34076e+04 -2.80394e+03 -1.48089e+05 5.93977e+02 -1.35487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41274e+04 -8.13592e+04 2.46379e+05 2.97996e+02 -5.47757e+01 Constr. rmsd 3.27265e-06 DD step 10319999 vol min/aver 0.424 load imb.: force 6.6% pme mesh/force 1.220 Step Time 10320000 20640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32389e+03 2.36517e+04 1.67292e+04 1.71404e+02 2.78680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31233e+04 -1.91506e+03 -1.50373e+05 5.87776e+02 -1.37161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47975e+04 -8.23633e+04 2.46585e+05 3.01686e+02 -1.75609e+02 Constr. rmsd 3.04937e-06 DD step 10324999 vol min/aver 0.371 load imb.: force 9.6% pme mesh/force 1.215 Step Time 10325000 20650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38120e+03 2.37636e+04 1.67703e+04 1.52288e+02 2.81955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31236e+04 -2.72580e+03 -1.49311e+05 5.47741e+02 -1.36726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45981e+04 -8.21279e+04 2.46814e+05 3.00588e+02 -8.15365e+01 Constr. rmsd 3.12197e-06 DD step 10329999 vol min/aver 0.424 load imb.: force 7.0% pme mesh/force 1.180 Step Time 10330000 20660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22622e+03 2.37072e+04 1.68341e+04 1.98352e+02 2.79598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32353e+04 -3.04337e+03 -1.48624e+05 6.17206e+02 -1.36524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56491e+04 -8.08746e+04 2.46902e+05 3.06374e+02 -1.77846e+02 Constr. rmsd 3.27156e-06 DD step 10334999 vol min/aver 0.402 load imb.: force 4.9% pme mesh/force 1.186 Step Time 10335000 20670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36020e+03 2.35157e+04 1.67395e+04 1.73227e+02 2.75982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29859e+04 -2.00463e+03 -1.50186e+05 5.49674e+02 -1.37079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50989e+04 -8.19798e+04 2.47285e+05 3.03345e+02 3.51491e+02 Constr. rmsd 3.12501e-06 DD step 10339999 vol min/aver 0.368 load imb.: force 6.6% pme mesh/force 1.188 Step Time 10340000 20680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31340e+03 2.37331e+04 1.67238e+04 1.60971e+02 2.88838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31067e+04 -3.12643e+03 -1.48676e+05 5.44302e+02 -1.36545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49410e+04 -8.16040e+04 2.47443e+05 3.02476e+02 3.87063e+02 Constr. rmsd 3.12954e-06 DD step 10344999 vol min/aver 0.338 load imb.: force 5.5% pme mesh/force 1.223 Step Time 10345000 20690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41398e+03 2.40029e+04 1.69387e+04 1.72075e+02 2.85941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30805e+04 -2.85540e+03 -1.47776e+05 5.45988e+02 -1.34779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56541e+04 -7.91245e+04 2.47566e+05 3.06402e+02 1.37392e+02 Constr. rmsd 3.13466e-06 DD step 10349999 vol min/aver 0.333 load imb.: force 7.8% pme mesh/force 1.217 Step Time 10350000 20700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53800e+03 2.35125e+04 1.67677e+04 1.51991e+02 2.85681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32134e+04 -2.23727e+03 -1.49818e+05 5.63064e+02 -1.36879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46980e+04 -8.21806e+04 2.47685e+05 3.01138e+02 -1.01402e+02 Constr. rmsd 3.10707e-06 DD step 10354999 vol min/aver 0.415 load imb.: force 9.0% pme mesh/force 1.158 Step Time 10355000 20710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40436e+03 2.41228e+04 1.68727e+04 1.58560e+02 2.86873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31179e+04 -2.44060e+03 -1.48609e+05 5.58672e+02 -1.35181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50150e+04 -8.01664e+04 2.47642e+05 3.02883e+02 3.15210e+02 Constr. rmsd 3.30588e-06 DD step 10359999 vol min/aver 0.324 load imb.: force 9.0% pme mesh/force 1.200 Step Time 10360000 20720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48617e+03 2.41686e+04 1.66759e+04 1.72382e+02 2.87384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34131e+04 -2.75786e+03 -1.48170e+05 5.58676e+02 -1.35405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49190e+04 -8.04863e+04 2.47803e+05 3.02354e+02 -5.44388e+02 Constr. rmsd 3.13926e-06 DD step 10364999 vol min/aver 0.363 load imb.: force 7.4% pme mesh/force 1.205 Step Time 10365000 20730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44140e+03 2.38099e+04 1.66788e+04 1.85122e+02 2.76031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33033e+04 -2.02014e+03 -1.49113e+05 5.36101e+02 -1.36025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53399e+04 -8.06850e+04 2.48250e+05 3.04672e+02 7.45363e+02 Constr. rmsd 3.11396e-06 DD step 10369999 vol min/aver 0.341 load imb.: force 4.9% pme mesh/force 1.224 Step Time 10370000 20740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54159e+03 2.37572e+04 1.69916e+04 1.76214e+02 2.89941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29154e+04 -3.19968e+03 -1.48904e+05 6.05793e+02 -1.36047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53340e+04 -8.07129e+04 2.48383e+05 3.04639e+02 -1.10675e+02 Constr. rmsd 3.21726e-06 DD step 10374999 vol min/aver 0.457 load imb.: force 7.2% pme mesh/force 1.209 Step Time 10375000 20750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35653e+03 2.39609e+04 1.68992e+04 2.06228e+02 2.73653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29734e+04 -2.40452e+03 -1.50030e+05 5.51315e+02 -1.36697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50193e+04 -8.16777e+04 2.48509e+05 3.02907e+02 -6.62065e+00 Constr. rmsd 3.13862e-06 DD step 10379999 vol min/aver 0.330 load imb.: force 5.5% pme mesh/force 1.188 Step Time 10380000 20760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50970e+03 2.38804e+04 1.67997e+04 1.86855e+02 2.79915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31085e+04 -2.31633e+03 -1.48430e+05 5.64269e+02 -1.35115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44210e+04 -8.06937e+04 2.48305e+05 2.99613e+02 7.58710e+01 Constr. rmsd 3.16737e-06 DD step 10384999 vol min/aver 0.383 load imb.: force 6.1% pme mesh/force 1.253 Step Time 10385000 20770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37760e+03 2.45330e+04 1.66828e+04 2.12830e+02 2.83430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31443e+04 -2.58910e+03 -1.48157e+05 5.44637e+02 -1.34705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53143e+04 -7.93910e+04 2.48638e+05 3.04531e+02 2.22100e+02 Constr. rmsd 3.23216e-06 DD step 10389999 vol min/aver 0.354 load imb.: force 7.7% pme mesh/force 1.264 Step Time 10390000 20780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27797e+03 2.38471e+04 1.67996e+04 1.57256e+02 2.75887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28864e+04 -2.41848e+03 -1.49011e+05 5.66658e+02 -1.35908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47743e+04 -8.11341e+04 2.48666e+05 3.01558e+02 -8.82497e+02 Constr. rmsd 3.14830e-06 DD step 10394999 vol min/aver 0.394 load imb.: force 6.6% pme mesh/force 1.233 Step Time 10395000 20790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28850e+03 2.35931e+04 1.67168e+04 1.53507e+02 2.72128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30649e+04 -2.08321e+03 -1.49568e+05 5.90217e+02 -1.36652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38362e+04 -8.28161e+04 2.48909e+05 2.96393e+02 7.15672e+01 Constr. rmsd 3.18440e-06 DD step 10399999 vol min/aver 0.344 load imb.: force 6.5% pme mesh/force 1.213 Step Time 10400000 20800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38411e+03 2.37686e+04 1.68844e+04 1.31065e+02 2.84827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32714e+04 -2.68281e+03 -1.48142e+05 5.91028e+02 -1.35489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48686e+04 -8.06203e+04 2.49149e+05 3.02077e+02 2.69050e+02 Constr. rmsd 3.14111e-06 DD step 10404999 vol min/aver 0.312 load imb.: force 7.1% pme mesh/force 1.203 Step Time 10405000 20810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39322e+03 2.37680e+04 1.68743e+04 1.95077e+02 2.92109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30030e+04 -2.41082e+03 -1.48829e+05 5.28026e+02 -1.35563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45044e+04 -8.10591e+04 2.49223e+05 3.00072e+02 -3.22499e+01 Constr. rmsd 3.19390e-06 DD step 10409999 vol min/aver 0.373 load imb.: force 6.0% pme mesh/force 1.217 Step Time 10410000 20820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45329e+03 2.41983e+04 1.67723e+04 1.45215e+02 2.88071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29972e+04 -2.22430e+03 -1.48885e+05 5.93936e+02 -1.35062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54745e+04 -7.95879e+04 2.49405e+05 3.05413e+02 4.78188e+02 Constr. rmsd 3.18483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10414999 vol min/aver 0.306! load imb.: force 5.7% pme mesh/force 1.207 Step Time 10415000 20830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38125e+03 2.40320e+04 1.69004e+04 1.71932e+02 2.89958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30375e+04 -2.17683e+03 -1.48765e+05 5.34363e+02 -1.35060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46510e+04 -8.04090e+04 2.49748e+05 3.00879e+02 4.80678e+02 Constr. rmsd 3.19928e-06 DD step 10419999 vol min/aver 0.338 load imb.: force 5.8% pme mesh/force 1.200 Step Time 10420000 20840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51323e+03 2.40824e+04 1.68935e+04 1.68319e+02 2.75120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32097e+04 -2.68375e+03 -1.48371e+05 5.90343e+02 -1.35265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46346e+04 -8.06307e+04 2.49548e+05 3.00789e+02 -5.65093e+02 Constr. rmsd 3.08415e-06 DD step 10424999 vol min/aver 0.356 load imb.: force 5.6% pme mesh/force 1.178 Step Time 10425000 20850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39429e+03 2.42621e+04 1.66890e+04 1.55462e+02 2.93614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31290e+04 -2.66035e+03 -1.47908e+05 5.81591e+02 -1.34679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49879e+04 -7.96910e+04 2.49915e+05 3.02734e+02 2.21934e+02 Constr. rmsd 3.23633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10429999 vol min/aver 0.302! load imb.: force 6.8% pme mesh/force 1.225 Step Time 10430000 20860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43628e+03 2.40834e+04 1.66232e+04 1.60375e+02 2.90527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29698e+04 -2.38557e+03 -1.48516e+05 5.69188e+02 -1.35094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61242e+04 -7.89695e+04 2.50064e+05 3.08990e+02 -3.03950e+02 Constr. rmsd 3.24178e-06 DD step 10434999 vol min/aver 0.373 load imb.: force 6.0% pme mesh/force 1.207 Step Time 10435000 20870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35504e+03 2.42827e+04 1.67220e+04 1.65133e+02 2.85748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29196e+04 -2.13568e+03 -1.49328e+05 5.92237e+02 -1.35409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62938e+04 -7.91152e+04 2.50148e+05 3.09923e+02 3.91498e+02 Constr. rmsd 3.37698e-06 DD step 10439999 vol min/aver 0.370 load imb.: force 5.7% pme mesh/force 1.223 Step Time 10440000 20880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42590e+03 2.37679e+04 1.67226e+04 1.67209e+02 2.81782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31448e+04 -2.80888e+03 -1.48573e+05 5.90352e+02 -1.36035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50567e+04 -8.09786e+04 2.50270e+05 3.03113e+02 -3.70697e+02 Constr. rmsd 3.26135e-06 DD step 10444999 vol min/aver 0.369 load imb.: force 7.9% pme mesh/force 1.193 Step Time 10445000 20890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32959e+03 2.38777e+04 1.68533e+04 2.00162e+02 2.77539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31665e+04 -2.18644e+03 -1.49091e+05 6.04304e+02 -1.35803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52093e+04 -8.05937e+04 2.50385e+05 3.03953e+02 1.09022e+02 Constr. rmsd 3.15917e-06 DD step 10449999 vol min/aver 0.334 load imb.: force 5.8% pme mesh/force 1.244 Step Time 10450000 20900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29269e+03 2.38493e+04 1.67022e+04 1.74977e+02 2.87660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33085e+04 -2.41629e+03 -1.48565e+05 5.76738e+02 -1.35817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51116e+04 -8.07055e+04 2.50701e+05 3.03415e+02 6.78385e+02 Constr. rmsd 3.07733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10454999 vol min/aver 0.318! load imb.: force 9.1% pme mesh/force 1.185 Step Time 10455000 20910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42712e+03 2.40049e+04 1.66822e+04 1.66799e+02 2.77298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32876e+04 -2.71163e+03 -1.48319e+05 5.82555e+02 -1.35682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49014e+04 -8.07806e+04 2.50828e+05 3.02258e+02 3.24472e+02 Constr. rmsd 3.16372e-06 DD step 10459999 vol min/aver 0.429 load imb.: force 5.0% pme mesh/force 1.199 Step Time 10460000 20920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21588e+03 2.39038e+04 1.67726e+04 1.89117e+02 2.85408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33788e+04 -2.33550e+03 -1.48353e+05 5.47442e+02 -1.35585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50113e+04 -8.05733e+04 2.50986e+05 3.02862e+02 1.34536e+01 Constr. rmsd 3.15939e-06 DD step 10464999 vol min/aver 0.378 load imb.: force 8.0% pme mesh/force 1.174 Step Time 10465000 20930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36388e+03 2.36694e+04 1.67545e+04 1.65309e+02 2.82645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30803e+04 -2.62155e+03 -1.48902e+05 5.86853e+02 -1.36238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41582e+04 -8.20794e+04 2.51117e+05 2.98166e+02 -5.62459e+02 Constr. rmsd 3.08244e-06 DD step 10469999 vol min/aver 0.389 load imb.: force 12.7% pme mesh/force 1.272 Step Time 10470000 20940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46047e+03 2.39706e+04 1.69210e+04 1.74540e+02 2.89513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34408e+04 -1.96805e+03 -1.49265e+05 6.04296e+02 -1.35648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64823e+04 -7.91654e+04 2.51199e+05 3.10961e+02 2.53446e+01 Constr. rmsd 3.34287e-06 DD step 10474999 vol min/aver 0.351 load imb.: force 4.8% pme mesh/force 1.212 Step Time 10475000 20950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49160e+03 2.38030e+04 1.68236e+04 1.50393e+02 2.89076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31084e+04 -2.58598e+03 -1.48506e+05 5.86091e+02 -1.35455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48497e+04 -8.06055e+04 2.51400e+05 3.01973e+02 -4.04341e+02 Constr. rmsd 3.17182e-06 DD step 10479999 vol min/aver 0.358 load imb.: force 9.5% pme mesh/force 1.228 Step Time 10480000 20960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41614e+03 2.37878e+04 1.66953e+04 1.81348e+02 2.83045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32680e+04 -2.63256e+03 -1.48905e+05 6.05332e+02 -1.36289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48014e+04 -8.14874e+04 2.51544e+05 3.01707e+02 2.24846e+01 Constr. rmsd 3.22137e-06 DD step 10484999 vol min/aver 0.327 load imb.: force 7.5% pme mesh/force 1.206 Step Time 10485000 20970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41291e+03 2.43762e+04 1.67113e+04 1.59179e+02 2.82580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32055e+04 -1.97193e+03 -1.49519e+05 5.59105e+02 -1.35652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48690e+04 -8.07831e+04 2.51892e+05 3.02079e+02 -4.13847e+02 Constr. rmsd 3.22835e-06 DD step 10489999 vol min/aver 0.340 load imb.: force 7.0% pme mesh/force 1.225 Step Time 10490000 20980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37090e+03 2.39046e+04 1.71061e+04 1.64649e+02 2.92117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33039e+04 -2.75831e+03 -1.48047e+05 5.88023e+02 -1.35054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50211e+04 -8.00325e+04 2.51818e+05 3.02916e+02 -8.65363e+01 Constr. rmsd 3.04821e-06 DD step 10494999 vol min/aver 0.365 load imb.: force 6.0% pme mesh/force 1.233 Step Time 10495000 20990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48909e+03 2.41851e+04 1.64567e+04 2.05980e+02 2.85077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31459e+04 -1.82431e+03 -1.49342e+05 5.86832e+02 -1.35537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53139e+04 -8.02235e+04 2.51976e+05 3.04529e+02 4.41920e+02 Constr. rmsd 3.19968e-06 DD step 10499999 vol min/aver 0.384 load imb.: force 7.8% pme mesh/force 1.211 Step Time 10500000 21000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34535e+03 2.41647e+04 1.66308e+04 1.49754e+02 2.91671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31301e+04 -2.29094e+03 -1.49627e+05 6.10089e+02 -1.36230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54305e+04 -8.07997e+04 2.52508e+05 3.05171e+02 3.00307e+02 Constr. rmsd 3.23563e-06 DD step 10504999 vol min/aver 0.354 load imb.: force 8.0% pme mesh/force 1.245 Step Time 10505000 21010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47439e+03 2.38226e+04 1.68850e+04 1.35977e+02 2.84198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33799e+04 -2.13266e+03 -1.49705e+05 5.29343e+02 -1.36528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46225e+04 -8.19054e+04 2.52487e+05 3.00722e+02 1.17996e+01 Constr. rmsd 3.14674e-06 DD step 10509999 vol min/aver 0.385 load imb.: force 8.5% pme mesh/force 1.211 Step Time 10510000 21020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49669e+03 2.41703e+04 1.68179e+04 1.69283e+02 2.80751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32227e+04 -3.32891e+03 -1.47621e+05 5.40244e+02 -1.35171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53641e+04 -7.98065e+04 2.52562e+05 3.04805e+02 -4.16256e+02 Constr. rmsd 3.15901e-06 DD step 10514999 vol min/aver 0.384 load imb.: force 5.6% pme mesh/force 1.176 Step Time 10515000 21030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31463e+03 2.39502e+04 1.66907e+04 1.92525e+02 2.85941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36117e+04 -2.16536e+03 -1.48751e+05 5.38925e+02 -1.35982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49336e+04 -8.10481e+04 2.52716e+05 3.02435e+02 4.19488e+02 Constr. rmsd 3.17057e-06 DD step 10519999 vol min/aver 0.432 load imb.: force 7.1% pme mesh/force 1.242 Step Time 10520000 21040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52755e+03 2.36487e+04 1.69768e+04 1.68029e+02 2.78018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35211e+04 -1.97894e+03 -1.49365e+05 6.04231e+02 -1.36159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50892e+04 -8.10703e+04 2.52920e+05 3.03291e+02 -4.28462e+02 Constr. rmsd 3.09784e-06 DD step 10524999 vol min/aver 0.400 load imb.: force 5.9% pme mesh/force 1.181 Step Time 10525000 21050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23607e+03 2.38272e+04 1.68661e+04 1.46856e+02 2.84664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33307e+04 -2.20706e+03 -1.48859e+05 5.89220e+02 -1.35885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51154e+04 -8.07697e+04 2.52974e+05 3.03436e+02 -2.02866e+02 Constr. rmsd 3.25251e-06 DD step 10529999 vol min/aver 0.490 load imb.: force 6.4% pme mesh/force 1.215 Step Time 10530000 21060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47997e+03 2.40393e+04 1.67532e+04 2.17104e+02 2.79413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34843e+04 -2.77509e+03 -1.48384e+05 5.74827e+02 -1.35785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51562e+04 -8.06284e+04 2.53212e+05 3.03661e+02 2.06223e+02 Constr. rmsd 3.27691e-06 DD step 10534999 vol min/aver 0.409 load imb.: force 6.7% pme mesh/force 1.234 Step Time 10535000 21070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38568e+03 2.40497e+04 1.65990e+04 1.75589e+02 2.70827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35034e+04 -2.07967e+03 -1.49342e+05 5.95779e+02 -1.36411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47094e+04 -8.17017e+04 2.53396e+05 3.01201e+02 9.58938e+01 Constr. rmsd 3.23475e-06 DD step 10539999 vol min/aver 0.418 load imb.: force 5.9% pme mesh/force 1.205 Step Time 10540000 21080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39635e+03 2.42897e+04 1.66741e+04 1.79803e+02 2.83780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33063e+04 -2.25249e+03 -1.48372e+05 5.76694e+02 -1.34976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51717e+04 -7.98046e+04 2.53557e+05 3.03746e+02 -4.93256e+01 Constr. rmsd 3.18465e-06 DD step 10544999 vol min/aver 0.488 load imb.: force 5.8% pme mesh/force 1.236 Step Time 10545000 21090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54552e+03 2.41361e+04 1.66591e+04 1.69942e+02 2.79967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33191e+04 -2.26793e+03 -1.49182e+05 6.17005e+02 -1.35842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55398e+04 -8.03018e+04 2.53957e+05 3.05773e+02 2.65683e+02 Constr. rmsd 3.24695e-06 DD step 10549999 vol min/aver 0.385 load imb.: force 6.5% pme mesh/force 1.182 Step Time 10550000 21100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29516e+03 2.36098e+04 1.67923e+04 1.95719e+02 2.80282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30656e+04 -2.05998e+03 -1.49353e+05 5.43218e+02 -1.36240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48147e+04 -8.14253e+04 2.54183e+05 3.01781e+02 5.21147e+01 Constr. rmsd 3.18039e-06 DD step 10554999 vol min/aver 0.370 load imb.: force 5.4% pme mesh/force 1.216 Step Time 10555000 21110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40364e+03 2.37148e+04 1.66249e+04 1.57866e+02 2.82756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33165e+04 -2.37072e+03 -1.48949e+05 5.60099e+02 -1.36347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54536e+04 -8.08938e+04 2.53814e+05 3.05298e+02 -1.85129e+02 Constr. rmsd 3.06995e-06 DD step 10559999 vol min/aver 0.391 load imb.: force 7.9% pme mesh/force 1.235 Step Time 10560000 21120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57774e+03 2.41387e+04 1.67062e+04 1.25046e+02 2.79802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33698e+04 -1.19370e+03 -1.48930e+05 6.25729e+02 -1.34522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51462e+04 -7.93759e+04 2.54124e+05 3.03606e+02 1.03873e+01 Constr. rmsd 3.19916e-06 DD step 10564999 vol min/aver 0.364 load imb.: force 7.7% pme mesh/force 1.173 Step Time 10565000 21130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39628e+03 2.36776e+04 1.70370e+04 2.14696e+02 2.78593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34278e+04 -2.23949e+03 -1.48697e+05 5.77601e+02 -1.35675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53477e+04 -8.03270e+04 2.54533e+05 3.04715e+02 -1.62552e+02 Constr. rmsd 3.24428e-06 DD step 10569999 vol min/aver 0.369 load imb.: force 7.6% pme mesh/force 1.257 Step Time 10570000 21140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35897e+03 2.39738e+04 1.68634e+04 1.78141e+02 2.77917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35536e+04 -2.35847e+03 -1.49256e+05 6.10166e+02 -1.36404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53288e+04 -8.10756e+04 2.54732e+05 3.04611e+02 -7.91191e+01 Constr. rmsd 3.12115e-06 DD step 10574999 vol min/aver 0.384 load imb.: force 7.5% pme mesh/force 1.175 Step Time 10575000 21150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45899e+03 2.41232e+04 1.66752e+04 1.68406e+02 2.84789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36105e+04 -2.19031e+03 -1.49111e+05 5.24167e+02 -1.36114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50065e+04 -8.11079e+04 2.54800e+05 3.02836e+02 3.50041e+02 Constr. rmsd 3.33053e-06 DD step 10579999 vol min/aver 0.347 load imb.: force 7.0% pme mesh/force 1.257 Step Time 10580000 21160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26253e+03 2.39213e+04 1.68334e+04 1.33629e+02 2.74392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35295e+04 -2.75557e+03 -1.47898e+05 6.10526e+02 -1.35678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52132e+04 -8.04644e+04 2.54814e+05 3.03974e+02 9.79843e+01 Constr. rmsd 3.08951e-06 DD step 10584999 vol min/aver 0.313 load imb.: force 7.9% pme mesh/force 1.189 Step Time 10585000 21170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43269e+03 2.41660e+04 1.67101e+04 1.40055e+02 2.82942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37759e+04 -2.01223e+03 -1.48255e+05 5.87491e+02 -1.35178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56645e+04 -7.95131e+04 2.54833e+05 3.06459e+02 3.40527e+02 Constr. rmsd 3.20982e-06 DD step 10589999 vol min/aver 0.353 load imb.: force 6.4% pme mesh/force 1.196 Step Time 10590000 21180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29295e+03 2.36826e+04 1.66880e+04 1.96477e+02 2.79766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38851e+04 -2.38673e+03 -1.48857e+05 5.70772e+02 -1.36900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43721e+04 -8.25280e+04 2.55061e+05 2.99344e+02 1.63251e+02 Constr. rmsd 3.22439e-06 DD step 10594999 vol min/aver 0.405 load imb.: force 8.7% pme mesh/force 1.213 Step Time 10595000 21190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27297e+03 2.37756e+04 1.67808e+04 2.08236e+02 2.74797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35599e+04 -2.10705e+03 -1.48556e+05 5.65414e+02 -1.35872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54872e+04 -8.03851e+04 2.55066e+05 3.05483e+02 1.04063e+02 Constr. rmsd 3.07983e-06 DD step 10599999 vol min/aver 0.375 load imb.: force 6.2% pme mesh/force 1.190 Step Time 10600000 21200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37854e+03 2.40842e+04 1.67764e+04 1.93619e+02 2.89139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33421e+04 -2.34507e+03 -1.48276e+05 6.18461e+02 -1.35021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53537e+04 -7.96668e+04 2.55391e+05 3.04748e+02 -1.28446e+01 Constr. rmsd 3.20705e-06 DD step 10604999 vol min/aver 0.398 load imb.: force 6.2% pme mesh/force 1.209 Step Time 10605000 21210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57558e+03 2.38652e+04 1.67925e+04 2.03389e+02 2.73716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36837e+04 -2.34281e+03 -1.48386e+05 5.71326e+02 -1.35668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53949e+04 -8.02728e+04 2.55496e+05 3.04974e+02 4.09985e+02 Constr. rmsd 3.18949e-06 DD step 10609999 vol min/aver 0.358 load imb.: force 6.4% pme mesh/force 1.191 Step Time 10610000 21220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55098e+03 2.44701e+04 1.70292e+04 1.78196e+02 2.79696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36710e+04 -3.31579e+03 -1.46773e+05 5.81213e+02 -1.34153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58388e+04 -7.83141e+04 2.55813e+05 3.07418e+02 -5.20018e+02 Constr. rmsd 3.25894e-06 DD step 10614999 vol min/aver 0.383 load imb.: force 4.5% pme mesh/force 1.203 Step Time 10615000 21230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27806e+03 2.36141e+04 1.68429e+04 1.83989e+02 2.84588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35749e+04 -2.50328e+03 -1.48100e+05 6.00749e+02 -1.35813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52253e+04 -8.05873e+04 2.55916e+05 3.04041e+02 -1.78905e+02 Constr. rmsd 3.27995e-06 DD step 10619999 vol min/aver 0.370 load imb.: force 7.4% pme mesh/force 1.214 Step Time 10620000 21240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43533e+03 2.43754e+04 1.68125e+04 1.74299e+02 2.74986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33810e+04 -2.34549e+03 -1.48517e+05 5.57437e+02 -1.35138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54305e+04 -7.97077e+04 2.55961e+05 3.05171e+02 5.58148e+02 Constr. rmsd 3.34207e-06 DD step 10624999 vol min/aver 0.327 load imb.: force 6.2% pme mesh/force 1.264 Step Time 10625000 21250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45064e+03 2.42249e+04 1.65852e+04 2.02205e+02 2.77387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34362e+04 -2.83291e+03 -1.48362e+05 6.12748e+02 -1.35782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51472e+04 -8.06344e+04 2.56309e+05 3.03611e+02 4.43639e+01 Constr. rmsd 3.15549e-06 DD step 10629999 vol min/aver 0.324 load imb.: force 9.7% pme mesh/force 1.287 Step Time 10630000 21260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34304e+03 2.42996e+04 1.68892e+04 1.87135e+02 2.86537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36498e+04 -2.00357e+03 -1.49187e+05 5.80865e+02 -1.35675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48527e+04 -8.08223e+04 2.56647e+05 3.01990e+02 1.21429e+01 Constr. rmsd 3.16409e-06 DD step 10634999 vol min/aver 0.390 load imb.: force 7.5% pme mesh/force 1.189 Step Time 10635000 21270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30822e+03 2.38200e+04 1.69858e+04 1.69616e+02 2.89772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35893e+04 -2.40277e+03 -1.48090e+05 6.32337e+02 -1.35269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53039e+04 -7.99648e+04 2.56550e+05 3.04474e+02 4.94370e+02 Constr. rmsd 3.23304e-06 DD step 10639999 vol min/aver 0.340 load imb.: force 7.6% pme mesh/force 1.155 Step Time 10640000 21280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43629e+03 2.31880e+04 1.71408e+04 1.43989e+02 2.85023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34330e+04 -1.94900e+03 -1.49077e+05 5.95888e+02 -1.36103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52823e+04 -8.08210e+04 2.56500e+05 3.04355e+02 -9.04191e+01 Constr. rmsd 3.23105e-06 DD step 10644999 vol min/aver 0.379 load imb.: force 5.3% pme mesh/force 1.214 Step Time 10645000 21290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25973e+03 2.41324e+04 1.68493e+04 1.64563e+02 2.84369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37484e+04 -2.27236e+03 -1.48314e+05 6.12215e+02 -1.35473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50049e+04 -8.04679e+04 2.56630e+05 3.02828e+02 1.04256e+02 Constr. rmsd 3.24356e-06 DD step 10649999 vol min/aver 0.385 load imb.: force 5.2% pme mesh/force 1.218 Step Time 10650000 21300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41207e+03 2.43750e+04 1.69371e+04 1.60952e+02 2.78467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36179e+04 -2.22833e+03 -1.47868e+05 5.87058e+02 -1.34457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47782e+04 -7.96790e+04 2.56958e+05 3.01580e+02 1.79309e+02 Constr. rmsd 3.16116e-06 DD step 10654999 vol min/aver 0.354 load imb.: force 7.4% pme mesh/force 1.297 Step Time 10655000 21310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39562e+03 2.39161e+04 1.67653e+04 1.95266e+02 2.78899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33427e+04 -2.44655e+03 -1.48125e+05 5.98159e+02 -1.35255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46894e+04 -8.05655e+04 2.56964e+05 3.01091e+02 -3.27094e+02 Constr. rmsd 3.09299e-06 DD step 10659999 vol min/aver 0.347 load imb.: force 6.6% pme mesh/force 1.219 Step Time 10660000 21320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45988e+03 2.38327e+04 1.69310e+04 1.55958e+02 2.91646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36313e+04 -2.01396e+03 -1.48790e+05 6.16782e+02 -1.35522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57654e+04 -7.97567e+04 2.57114e+05 3.07014e+02 4.18230e+02 Constr. rmsd 3.34848e-06 DD step 10664999 vol min/aver 0.319 load imb.: force 6.8% pme mesh/force 1.229 Step Time 10665000 21330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51129e+03 2.38902e+04 1.67660e+04 1.43514e+02 2.87385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34646e+04 -2.54136e+03 -1.47869e+05 6.01096e+02 -1.35089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51942e+04 -7.98952e+04 2.57284e+05 3.03870e+02 -2.71632e+02 Constr. rmsd 3.15281e-06 DD step 10669999 vol min/aver 0.322 load imb.: force 7.7% pme mesh/force 1.194 Step Time 10670000 21340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26356e+03 2.38578e+04 1.68288e+04 1.76178e+02 2.94518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37751e+04 -1.87130e+03 -1.49160e+05 5.52821e+02 -1.36182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47354e+04 -8.14470e+04 2.57356e+05 3.01344e+02 4.74113e+02 Constr. rmsd 3.25411e-06 DD step 10674999 vol min/aver 0.350 load imb.: force 5.3% pme mesh/force 1.220 Step Time 10675000 21350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63254e+03 2.39258e+04 1.69878e+04 1.83837e+02 2.90408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37389e+04 -2.91777e+03 -1.47095e+05 5.61548e+02 -1.34556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57622e+04 -7.87934e+04 2.57702e+05 3.06997e+02 -4.16647e+01 Constr. rmsd 3.33078e-06 DD step 10679999 vol min/aver 0.366 load imb.: force 6.3% pme mesh/force 1.209 Step Time 10680000 21360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36260e+03 2.36677e+04 1.68654e+04 1.66859e+02 2.86969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37032e+04 -2.08811e+03 -1.48917e+05 5.67089e+02 -1.36209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47650e+04 -8.14438e+04 2.57742e+05 3.01507e+02 -9.68200e+01 Constr. rmsd 3.06826e-06 DD step 10684999 vol min/aver 0.367 load imb.: force 7.1% pme mesh/force 1.163 Step Time 10685000 21370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23320e+03 2.40977e+04 1.69024e+04 1.70365e+02 2.89978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34578e+04 -2.07050e+03 -1.48682e+05 5.93627e+02 -1.35313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53229e+04 -7.99901e+04 2.58138e+05 3.04578e+02 5.59206e+01 Constr. rmsd 3.19382e-06 DD step 10689999 vol min/aver 0.352 load imb.: force 24.7% pme mesh/force 1.044 Step Time 10690000 21380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41975e+03 2.37569e+04 1.70392e+04 1.97057e+02 2.80716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34545e+04 -2.43677e+03 -1.48210e+05 6.36507e+02 -1.35245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41734e+04 -8.10716e+04 2.58135e+05 2.98249e+02 -1.98779e+02 Constr. rmsd 3.00115e-06 DD step 10694999 vol min/aver 0.380 load imb.: force 6.5% pme mesh/force 1.247 Step Time 10695000 21390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42815e+03 2.34902e+04 1.70052e+04 1.78726e+02 2.81678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38184e+04 -2.02653e+03 -1.48424e+05 6.07291e+02 -1.35743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47579e+04 -8.09849e+04 2.58244e+05 3.01468e+02 -3.91451e+02 Constr. rmsd 3.17274e-06 DD step 10699999 vol min/aver 0.355 load imb.: force 5.4% pme mesh/force 1.259 Step Time 10700000 21400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51550e+03 2.38868e+04 1.70581e+04 1.72315e+02 2.78938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41643e+04 -1.86312e+03 -1.47886e+05 5.63901e+02 -1.34927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47393e+04 -8.01878e+04 2.58377e+05 3.01365e+02 2.33477e+02 Constr. rmsd 3.08353e-06 DD step 10704999 vol min/aver 0.392 load imb.: force 7.7% pme mesh/force 1.295 Step Time 10705000 21410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21590e+03 2.42075e+04 1.69359e+04 1.83605e+02 2.85255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41663e+04 -1.97003e+03 -1.48355e+05 5.77546e+02 -1.35519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44573e+04 -8.10613e+04 2.58584e+05 2.99813e+02 2.57433e+02 Constr. rmsd 3.06388e-06 DD step 10709999 vol min/aver 0.358 load imb.: force 7.1% pme mesh/force 1.223 Step Time 10710000 21420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30105e+03 2.36342e+04 1.69884e+04 1.63694e+02 2.81678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38937e+04 -2.30717e+03 -1.47737e+05 5.92451e+02 -1.35441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55199e+04 -7.99211e+04 2.58565e+05 3.05663e+02 -9.96085e+00 Constr. rmsd 3.23465e-06 DD step 10714999 vol min/aver 0.393 load imb.: force 9.1% pme mesh/force 1.231 Step Time 10715000 21430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38477e+03 2.39574e+04 1.68858e+04 1.66100e+02 2.77534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38717e+04 -2.34280e+03 -1.47702e+05 5.64296e+02 -1.35183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48630e+04 -8.03197e+04 2.58926e+05 3.02046e+02 1.90723e+01 Constr. rmsd 3.25047e-06 DD step 10719999 vol min/aver 0.389 load imb.: force 4.2% pme mesh/force 1.238 Step Time 10720000 21440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34129e+03 2.36186e+04 1.68244e+04 1.67254e+02 2.74499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39791e+04 -2.11682e+03 -1.48917e+05 5.65801e+02 -1.36750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46019e+04 -8.21484e+04 2.59043e+05 3.00609e+02 -2.14456e+02 Constr. rmsd 3.06306e-06 DD step 10724999 vol min/aver 0.390 load imb.: force 6.1% pme mesh/force 1.261 Step Time 10725000 21450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58529e+03 2.36793e+04 1.67406e+04 1.70730e+02 2.80361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39875e+04 -2.77558e+03 -1.47774e+05 5.64250e+02 -1.35994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46742e+04 -8.13195e+04 2.59411e+05 3.01007e+02 2.66362e+02 Constr. rmsd 3.16989e-06 DD step 10729999 vol min/aver 0.380 load imb.: force 5.7% pme mesh/force 1.213 Step Time 10730000 21460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41254e+03 2.36682e+04 1.70569e+04 1.70757e+02 2.83554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38897e+04 -2.56414e+03 -1.48124e+05 5.88084e+02 -1.35846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55301e+04 -8.03156e+04 2.59341e+05 3.05719e+02 -2.05277e+02 Constr. rmsd 3.06170e-06 DD step 10734999 vol min/aver 0.352 load imb.: force 6.7% pme mesh/force 1.234 Step Time 10735000 21470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43170e+03 2.37126e+04 1.70981e+04 1.61711e+02 2.90080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38531e+04 -1.63219e+03 -1.49771e+05 5.72233e+02 -1.36379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48089e+04 -8.15700e+04 2.59697e+05 3.01748e+02 2.83431e+02 Constr. rmsd 3.11439e-06 DD step 10739999 vol min/aver 0.299 load imb.: force 6.4% pme mesh/force 1.197 Step Time 10740000 21480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41151e+03 2.44990e+04 1.69980e+04 1.57040e+02 2.77332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38923e+04 -2.19725e+03 -1.48803e+05 5.89181e+02 -1.35464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48875e+04 -8.05766e+04 2.59848e+05 3.02181e+02 -1.76118e+02 Constr. rmsd 3.20172e-06 DD step 10744999 vol min/aver 0.319 load imb.: force 7.0% pme mesh/force 1.209 Step Time 10745000 21490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34562e+03 2.36887e+04 1.68215e+04 1.40179e+02 2.85027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36532e+04 -2.08632e+03 -1.49009e+05 5.62098e+02 -1.36340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52895e+04 -8.10502e+04 2.59933e+05 3.04394e+02 -2.56489e+01 Constr. rmsd 3.19396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10749999 vol min/aver 0.301! load imb.: force 12.2% pme mesh/force 1.160 Step Time 10750000 21500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43840e+03 2.36702e+04 1.68621e+04 1.66549e+02 2.85825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38809e+04 -3.08895e+03 -1.46625e+05 5.63079e+02 -1.35037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48828e+04 -8.01539e+04 2.60039e+05 3.02155e+02 -3.44233e+02 Constr. rmsd 3.18333e-06 DD step 10754999 vol min/aver 0.329 load imb.: force 6.6% pme mesh/force 1.203 Step Time 10755000 21510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29240e+03 2.44699e+04 1.69234e+04 1.56864e+02 2.72309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38984e+04 -2.03176e+03 -1.48430e+05 5.77098e+02 -1.35218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50921e+04 -8.01255e+04 2.60316e+05 3.03307e+02 -1.07098e+02 Constr. rmsd 3.29240e-06 DD step 10759999 vol min/aver 0.326 load imb.: force 6.6% pme mesh/force 1.198 Step Time 10760000 21520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36146e+03 2.38109e+04 1.70087e+04 1.66761e+02 2.85716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39442e+04 -2.03984e+03 -1.48278e+05 5.41803e+02 -1.35516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52106e+04 -8.03051e+04 2.60397e+05 3.03960e+02 2.14523e+02 Constr. rmsd 3.28381e-06 DD step 10764999 vol min/aver 0.346 load imb.: force 8.1% pme mesh/force 1.287 Step Time 10765000 21530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29232e+03 2.39351e+04 1.68294e+04 1.64802e+02 2.92193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38857e+04 -2.35542e+03 -1.48238e+05 5.73774e+02 -1.35762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50874e+04 -8.06748e+04 2.60357e+05 3.03282e+02 3.19965e+02 Constr. rmsd 3.05547e-06 DD step 10769999 vol min/aver 0.367 load imb.: force 6.4% pme mesh/force 1.199 Step Time 10770000 21540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25808e+03 2.40285e+04 1.68378e+04 1.66619e+02 2.91495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36020e+04 -2.67527e+03 -1.48521e+05 5.78984e+02 -1.36014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45888e+04 -8.14248e+04 2.60665e+05 3.00537e+02 -2.67802e+02 Constr. rmsd 3.18906e-06 DD step 10774999 vol min/aver 0.355 load imb.: force 6.6% pme mesh/force 1.252 Step Time 10775000 21550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18905e+03 2.42145e+04 1.70105e+04 1.21250e+02 2.85900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36364e+04 -3.04881e+03 -1.47581e+05 6.06942e+02 -1.35264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49355e+04 -8.03290e+04 2.60806e+05 3.02445e+02 1.82243e+02 Constr. rmsd 3.42102e-06 DD step 10779999 vol min/aver 0.342 load imb.: force 5.4% pme mesh/force 1.272 Step Time 10780000 21560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54775e+03 2.36626e+04 1.70320e+04 1.70514e+02 2.83482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42755e+04 -1.92413e+03 -1.48326e+05 5.58308e+02 -1.35719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54101e+04 -8.03093e+04 2.60883e+05 3.05058e+02 -1.96672e+02 Constr. rmsd 3.14495e-06 DD step 10784999 vol min/aver 0.324 load imb.: force 7.6% pme mesh/force 1.270 Step Time 10785000 21570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29416e+03 2.38148e+04 1.70406e+04 1.59703e+02 2.84115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37502e+04 -2.15145e+03 -1.48263e+05 5.87488e+02 -1.35426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54674e+04 -7.99589e+04 2.60966e+05 3.05374e+02 -6.66404e+01 Constr. rmsd 3.23089e-06 DD step 10789999 vol min/aver 0.343 load imb.: force 6.7% pme mesh/force 1.245 Step Time 10790000 21580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47217e+03 2.38136e+04 1.70033e+04 1.56262e+02 2.86934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35929e+04 -1.50434e+03 -1.48841e+05 5.79853e+02 -1.35044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48477e+04 -8.01964e+04 2.61134e+05 3.01962e+02 8.01125e+01 Constr. rmsd 3.23384e-06 DD step 10794999 vol min/aver 0.359 load imb.: force 8.8% pme mesh/force 1.184 Step Time 10795000 21590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25758e+03 2.39181e+04 1.69711e+04 1.70525e+02 2.84034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38620e+04 -2.48669e+03 -1.48575e+05 5.89884e+02 -1.36176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46567e+04 -8.15198e+04 2.61596e+05 3.00910e+02 -1.24578e+02 Constr. rmsd 3.12772e-06 DD step 10799999 vol min/aver 0.343 load imb.: force 6.1% pme mesh/force 1.169 Step Time 10800000 21600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28546e+03 2.41357e+04 1.69593e+04 1.98311e+02 2.85542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36603e+04 -2.10338e+03 -1.48584e+05 5.73191e+02 -1.35340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49020e+04 -8.04384e+04 2.61636e+05 3.02261e+02 1.09891e+02 Constr. rmsd 3.23433e-06 DD step 10804999 vol min/aver 0.409 load imb.: force 5.9% pme mesh/force 1.194 Step Time 10805000 21610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27286e+03 2.36082e+04 1.70591e+04 1.82522e+02 2.89080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36125e+04 -1.83476e+03 -1.48842e+05 5.59066e+02 -1.35717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53381e+04 -8.03789e+04 2.61667e+05 3.04662e+02 4.68054e+02 Constr. rmsd 3.22721e-06 DD step 10809999 vol min/aver 0.378 load imb.: force 9.0% pme mesh/force 1.228 Step Time 10810000 21620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34323e+03 2.41606e+04 1.67922e+04 1.65609e+02 2.76648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36572e+04 -2.62161e+03 -1.48278e+05 5.73147e+02 -1.35756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48389e+04 -8.09168e+04 2.61601e+05 3.01913e+02 -4.14941e+02 Constr. rmsd 3.18899e-06 DD step 10814999 vol min/aver 0.383 load imb.: force 7.2% pme mesh/force 1.213 Step Time 10815000 21630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32741e+03 2.37959e+04 1.68838e+04 1.86995e+02 2.78823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36693e+04 -2.06891e+03 -1.49021e+05 6.04657e+02 -1.36172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45644e+04 -8.16075e+04 2.61838e+05 3.00402e+02 -2.58625e+02 Constr. rmsd 3.27272e-06 DD step 10819999 vol min/aver 0.396 load imb.: force 6.4% pme mesh/force 1.219 Step Time 10820000 21640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41530e+03 2.39760e+04 1.70731e+04 1.50299e+02 2.78240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36628e+04 -2.47683e+03 -1.48636e+05 6.20786e+02 -1.35758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50005e+04 -8.07574e+04 2.62095e+05 3.02803e+02 -4.90722e+00 Constr. rmsd 3.12349e-06 DD step 10824999 vol min/aver 0.346 load imb.: force 8.3% pme mesh/force 1.189 Step Time 10825000 21650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30600e+03 2.43238e+04 1.69808e+04 1.56751e+02 2.81690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36223e+04 -1.58955e+03 -1.48850e+05 5.77276e+02 -1.34900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54206e+04 -7.94796e+04 2.62199e+05 3.05116e+02 5.06182e+02 Constr. rmsd 3.20507e-06 DD step 10829999 vol min/aver 0.495 load imb.: force 7.8% pme mesh/force 1.207 Step Time 10830000 21660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39467e+03 2.38998e+04 1.67824e+04 1.84098e+02 2.83649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33811e+04 -2.42642e+03 -1.48562e+05 5.38593e+02 -1.35733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41172e+04 -8.16162e+04 2.62711e+05 2.97940e+02 1.59208e+02 Constr. rmsd 3.02291e-06 DD step 10834999 vol min/aver 0.325 load imb.: force 4.3% pme mesh/force 1.238 Step Time 10835000 21670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23662e+03 2.41776e+04 1.69061e+04 1.56101e+02 2.83040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35838e+04 -1.98221e+03 -1.49087e+05 5.79143e+02 -1.35767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46087e+04 -8.11587e+04 2.62747e+05 3.00646e+02 1.16078e+02 Constr. rmsd 3.11224e-06 DD step 10839999 vol min/aver 0.321 load imb.: force 8.9% pme mesh/force 1.212 Step Time 10840000 21680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45561e+03 2.41493e+04 1.68835e+04 1.55433e+02 2.91506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30817e+04 -1.83495e+03 -1.49904e+05 6.21854e+02 -1.35640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46935e+04 -8.09463e+04 2.63001e+05 3.01113e+02 -3.72123e+00 Constr. rmsd 3.10864e-06 DD step 10844999 vol min/aver 0.318 load imb.: force 7.9% pme mesh/force 1.193 Step Time 10845000 21690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20383e+03 2.38631e+04 1.66813e+04 1.57040e+02 2.77001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33760e+04 -2.02171e+03 -1.49712e+05 5.70427e+02 -1.36864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48754e+04 -8.19884e+04 2.63023e+05 3.02114e+02 -2.12246e+02 Constr. rmsd 3.22607e-06 DD step 10849999 vol min/aver 0.323 load imb.: force 8.0% pme mesh/force 1.195 Step Time 10850000 21700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22411e+03 2.44142e+04 1.67307e+04 1.32444e+02 2.75241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33984e+04 -2.61857e+03 -1.48604e+05 5.69931e+02 -1.35797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50575e+04 -8.07394e+04 2.63280e+05 3.03117e+02 -1.72715e+02 Constr. rmsd 3.12323e-06 DD step 10854999 vol min/aver 0.308 load imb.: force 12.5% pme mesh/force 1.214 Step Time 10855000 21710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32071e+03 2.45003e+04 1.67739e+04 1.91268e+02 2.81829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28790e+04 -2.60209e+03 -1.49063e+05 5.76181e+02 -1.35364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44530e+04 -8.09108e+04 2.63413e+05 2.99789e+02 2.37880e+02 Constr. rmsd 3.05073e-06 DD step 10859999 vol min/aver 0.385 load imb.: force 5.7% pme mesh/force 1.214 Step Time 10860000 21720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38158e+03 2.40763e+04 1.69063e+04 1.84843e+02 2.82682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31062e+04 -1.90406e+03 -1.49534e+05 5.81755e+02 -1.35586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44712e+04 -8.11152e+04 2.63393e+05 2.99889e+02 -6.16079e+01 Constr. rmsd 3.08435e-06 DD step 10864999 vol min/aver 0.343 load imb.: force 5.1% pme mesh/force 1.283 Step Time 10865000 21730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35701e+03 2.39997e+04 1.67281e+04 1.68571e+02 2.80669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29582e+04 -2.40304e+03 -1.49482e+05 5.99677e+02 -1.36184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51489e+04 -8.10348e+04 2.63788e+05 3.03621e+02 1.38523e+02 Constr. rmsd 3.29385e-06 DD step 10869999 vol min/aver 0.328 load imb.: force 6.0% pme mesh/force 1.208 Step Time 10870000 21740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25486e+03 2.36034e+04 1.66941e+04 1.84742e+02 2.84976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28948e+04 -2.03026e+03 -1.49509e+05 5.69398e+02 -1.36278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51820e+04 -8.10955e+04 2.63836e+05 3.03802e+02 3.51901e+02 Constr. rmsd 3.17380e-06 DD step 10874999 vol min/aver 0.403 load imb.: force 7.5% pme mesh/force 1.206 Step Time 10875000 21750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47424e+03 2.40499e+04 1.67754e+04 1.40800e+02 2.75521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33374e+04 -2.52451e+03 -1.48328e+05 5.67352e+02 -1.35427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51413e+04 -8.02858e+04 2.63831e+05 3.03578e+02 1.22196e+02 Constr. rmsd 3.30720e-06 DD step 10879999 vol min/aver 0.420 load imb.: force 8.5% pme mesh/force 1.222 Step Time 10880000 21760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54491e+03 2.38239e+04 1.66401e+04 1.66974e+02 2.83602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30191e+04 -1.91156e+03 -1.49331e+05 6.04308e+02 -1.35646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56770e+04 -7.99688e+04 2.64038e+05 3.06527e+02 -2.64247e+02 Constr. rmsd 3.24506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10884999 vol min/aver 0.303! load imb.: force 8.0% pme mesh/force 1.219 Step Time 10885000 21770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33787e+03 2.39387e+04 1.67892e+04 1.98578e+02 2.86367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31712e+04 -2.70955e+03 -1.48318e+05 5.81649e+02 -1.35489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46570e+04 -8.08316e+04 2.64348e+05 3.00912e+02 2.04649e+00 Constr. rmsd 3.07140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10889999 vol min/aver 0.340! load imb.: force 7.3% pme mesh/force 1.241 Step Time 10890000 21780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48715e+03 2.31321e+04 1.67734e+04 1.73357e+02 2.83791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30791e+04 -2.38066e+03 -1.49288e+05 5.70714e+02 -1.36773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48139e+04 -8.19587e+04 2.64217e+05 3.01776e+02 5.23975e+01 Constr. rmsd 3.15928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10894999 vol min/aver 0.308! load imb.: force 5.6% pme mesh/force 1.217 Step Time 10895000 21790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29615e+03 2.40529e+04 1.69092e+04 1.52551e+02 2.81184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33217e+04 -2.03940e+03 -1.49816e+05 5.59464e+02 -1.36395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45132e+04 -8.18820e+04 2.64806e+05 3.00120e+02 9.71685e+01 Constr. rmsd 3.20338e-06 DD step 10899999 vol min/aver 0.407 load imb.: force 6.0% pme mesh/force 1.204 Step Time 10900000 21800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19492e+03 2.38602e+04 1.67756e+04 1.75848e+02 2.80996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30619e+04 -2.33377e+03 -1.49040e+05 5.75977e+02 -1.36043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56007e+04 -8.04421e+04 2.64942e+05 3.06108e+02 3.10750e+02 Constr. rmsd 3.32549e-06 DD step 10904999 vol min/aver 0.342 load imb.: force 5.7% pme mesh/force 1.222 Step Time 10905000 21810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25435e+03 2.36040e+04 1.69197e+04 2.04414e+02 2.84043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30836e+04 -2.12800e+03 -1.49945e+05 5.66806e+02 -1.36767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46748e+04 -8.20925e+04 2.65013e+05 3.01010e+02 3.32191e+01 Constr. rmsd 3.06639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10909999 vol min/aver 0.319! load imb.: force 7.1% pme mesh/force 1.246 Step Time 10910000 21820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35967e+03 2.37554e+04 1.68043e+04 2.04015e+02 2.82056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30496e+04 -2.75682e+03 -1.48893e+05 5.63921e+02 -1.36191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43064e+04 -8.18850e+04 2.65285e+05 2.98982e+02 3.58022e+02 Constr. rmsd 3.11393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10914999 vol min/aver 0.354! load imb.: force 7.5% pme mesh/force 1.283 Step Time 10915000 21830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53751e+03 2.40327e+04 1.67608e+04 1.81529e+02 2.76750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31379e+04 -2.88647e+03 -1.48999e+05 5.30597e+02 -1.36213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54124e+04 -8.08003e+04 2.65503e+05 3.05071e+02 1.53205e+01 Constr. rmsd 3.14529e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10919999 vol min/aver 0.319! load imb.: force 4.2% pme mesh/force 1.230 Step Time 10920000 21840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47141e+03 2.41970e+04 1.69720e+04 1.87914e+02 2.78590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34109e+04 -2.42610e+03 -1.48221e+05 5.80177e+02 -1.34864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57460e+04 -7.91177e+04 2.65660e+05 3.06907e+02 2.16717e+02 Constr. rmsd 3.19225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10924999 vol min/aver 0.356! load imb.: force 11.0% pme mesh/force 1.236 Step Time 10925000 21850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31889e+03 2.37557e+04 1.68043e+04 1.57404e+02 2.75516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32870e+04 -2.27290e+03 -1.49060e+05 5.71414e+02 -1.36257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53616e+04 -8.08950e+04 2.65647e+05 3.04791e+02 -1.83390e+02 Constr. rmsd 3.10269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10929999 vol min/aver 0.390! load imb.: force 7.6% pme mesh/force 1.188 Step Time 10930000 21860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12579e+03 2.44178e+04 1.69321e+04 1.90712e+02 2.86208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30273e+04 -2.76634e+03 -1.49222e+05 5.97229e+02 -1.35890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50553e+04 -8.08348e+04 2.65810e+05 3.03105e+02 -8.86895e+01 Constr. rmsd 3.03622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10934999 vol min/aver 0.327! load imb.: force 7.4% pme mesh/force 1.200 Step Time 10935000 21870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29258e+03 2.44412e+04 1.68463e+04 1.90558e+02 2.77056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32297e+04 -2.93398e+03 -1.48914e+05 5.71224e+02 -1.35965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49711e+04 -8.09938e+04 2.65949e+05 3.02641e+02 -4.19461e+02 Constr. rmsd 3.08368e-06 DD step 10939999 vol min/aver 0.322 load imb.: force 7.3% pme mesh/force 1.224 Step Time 10940000 21880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39114e+03 2.39426e+04 1.68310e+04 1.93347e+02 2.82853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33251e+04 -2.37646e+03 -1.49387e+05 5.73357e+02 -1.36328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50023e+04 -8.13259e+04 2.66202e+05 3.02813e+02 8.99932e+01 Constr. rmsd 3.19140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10944999 vol min/aver 0.317! load imb.: force 7.5% pme mesh/force 1.213 Step Time 10945000 21890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29622e+03 2.41298e+04 1.69003e+04 1.60381e+02 2.83772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30184e+04 -2.66543e+03 -1.48760e+05 5.18103e+02 -1.35602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44738e+04 -8.11277e+04 2.66211e+05 2.99904e+02 6.16582e+01 Constr. rmsd 3.12688e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10949999 vol min/aver 0.343! load imb.: force 7.7% pme mesh/force 1.188 Step Time 10950000 21900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52187e+03 2.38978e+04 1.70194e+04 1.49600e+02 2.79095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31974e+04 -2.17539e+03 -1.48812e+05 5.45471e+02 -1.35259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56742e+04 -7.95852e+04 2.66347e+05 3.06512e+02 -1.25635e+02 Constr. rmsd 3.06133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10954999 vol min/aver 0.307! load imb.: force 5.9% pme mesh/force 1.198 Step Time 10955000 21910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37036e+03 2.39216e+04 1.69211e+04 1.75510e+02 2.83679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31745e+04 -2.18983e+03 -1.48660e+05 5.86148e+02 -1.35213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47286e+04 -8.04841e+04 2.66580e+05 3.01306e+02 1.54228e+02 Constr. rmsd 3.15478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10959999 vol min/aver 0.286! load imb.: force 7.1% pme mesh/force 1.215 Step Time 10960000 21920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44203e+03 2.39834e+04 1.68933e+04 1.82740e+02 2.85081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32524e+04 -3.07793e+03 -1.47815e+05 5.88904e+02 -1.35204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47937e+04 -8.04101e+04 2.66585e+05 3.01665e+02 -3.37678e+02 Constr. rmsd 3.25429e-06 DD step 10964999 vol min/aver 0.319 load imb.: force 9.3% pme mesh/force 1.212 Step Time 10965000 21930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41701e+03 2.39072e+04 1.70041e+04 1.41022e+02 2.88907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30987e+04 -3.00262e+03 -1.47831e+05 5.45184e+02 -1.35028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51047e+04 -7.99236e+04 2.66919e+05 3.03377e+02 4.61184e+01 Constr. rmsd 3.14414e-06 DD step 10969999 vol min/aver 0.318 load imb.: force 6.3% pme mesh/force 1.179 Step Time 10970000 21940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16853e+03 2.41045e+04 1.67927e+04 2.12148e+02 2.75102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32876e+04 -1.94614e+03 -1.48675e+05 5.65394e+02 -1.35315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56571e+04 -7.96576e+04 2.66999e+05 3.06418e+02 2.52182e+02 Constr. rmsd 3.14923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 10974999 vol min/aver 0.300! load imb.: force 7.3% pme mesh/force 1.224 Step Time 10975000 21950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36253e+03 2.40222e+04 1.67959e+04 1.73664e+02 2.78650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30749e+04 -2.54518e+03 -1.48293e+05 5.87162e+02 -1.35185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55736e+04 -7.96115e+04 2.67079e+05 3.05958e+02 2.86416e+02 Constr. rmsd 3.38006e-06 DD step 10979999 vol min/aver 0.325 load imb.: force 9.1% pme mesh/force 1.222 Step Time 10980000 21960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55095e+03 2.40278e+04 1.67251e+04 1.42040e+02 2.76523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34844e+04 -2.85576e+03 -1.48271e+05 6.09846e+02 -1.35790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46435e+04 -8.11468e+04 2.67209e+05 3.00838e+02 8.06869e+01 Constr. rmsd 3.06706e-06 DD step 10984999 vol min/aver 0.335 load imb.: force 8.5% pme mesh/force 1.210 Step Time 10985000 21970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44962e+03 2.39150e+04 1.68837e+04 1.66335e+02 2.83465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34168e+04 -2.74553e+03 -1.47878e+05 5.90514e+02 -1.35200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59212e+04 -7.92789e+04 2.67264e+05 3.07872e+02 -9.95667e+01 Constr. rmsd 3.27158e-06 DD step 10989999 vol min/aver 0.357 load imb.: force 6.9% pme mesh/force 1.236 Step Time 10990000 21980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26554e+03 2.40126e+04 1.66977e+04 1.61089e+02 2.78691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31655e+04 -2.45283e+03 -1.48543e+05 5.43755e+02 -1.35693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57215e+04 -7.99718e+04 2.67471e+05 3.06773e+02 2.99798e+02 Constr. rmsd 3.18350e-06 DD step 10994999 vol min/aver 0.342 load imb.: force 6.0% pme mesh/force 1.220 Step Time 10995000 21990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41476e+03 2.40766e+04 1.68206e+04 1.64842e+02 2.79257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32920e+04 -2.57313e+03 -1.49386e+05 5.74041e+02 -1.36408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48249e+04 -8.15832e+04 2.67812e+05 3.01836e+02 -9.84524e+01 Constr. rmsd 2.99938e-06 DD step 10999999 vol min/aver 0.374 load imb.: force 6.6% pme mesh/force 1.215 Step Time 11000000 22000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31818e+03 2.40029e+04 1.69088e+04 1.89519e+02 2.88012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33365e+04 -2.78791e+03 -1.48006e+05 6.23492e+02 -1.35207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48315e+04 -8.03760e+04 2.67783e+05 3.01873e+02 -7.81402e+01 Constr. rmsd 3.02227e-06 DD step 11004999 vol min/aver 0.366 load imb.: force 7.8% pme mesh/force 1.185 Step Time 11005000 22010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37694e+03 2.36408e+04 1.68520e+04 1.66872e+02 2.87667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29802e+04 -3.24030e+03 -1.48303e+05 5.54195e+02 -1.36056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53381e+04 -8.07175e+04 2.67945e+05 3.04662e+02 -2.02361e+02 Constr. rmsd 3.10587e-06 DD step 11009999 vol min/aver 0.355 load imb.: force 6.6% pme mesh/force 1.285 Step Time 11010000 22020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44267e+03 2.41718e+04 1.67810e+04 1.82949e+02 2.85084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31688e+04 -1.85638e+03 -1.49129e+05 5.62383e+02 -1.35162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48206e+04 -8.03416e+04 2.68102e+05 3.01813e+02 2.17681e+02 Constr. rmsd 3.07451e-06 DD step 11014999 vol min/aver 0.408 load imb.: force 6.0% pme mesh/force 1.210 Step Time 11015000 22030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51090e+03 2.41900e+04 1.67181e+04 1.88927e+02 2.82051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34570e+04 -1.88797e+03 -1.48519e+05 5.75443e+02 -1.34860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51015e+04 -7.97582e+04 2.68160e+05 3.03359e+02 -2.90059e+02 Constr. rmsd 3.23077e-06 DD step 11019999 vol min/aver 0.361 load imb.: force 4.9% pme mesh/force 1.235 Step Time 11020000 22040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29990e+03 2.39837e+04 1.68179e+04 1.02041e+02 2.85464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35468e+04 -1.41741e+03 -1.49319e+05 5.42368e+02 -1.35682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49929e+04 -8.06894e+04 2.68447e+05 3.02762e+02 6.77637e+02 Constr. rmsd 3.17100e-06 DD step 11024999 vol min/aver 0.331 load imb.: force 5.4% pme mesh/force 1.233 Step Time 11025000 22050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32023e+03 2.37969e+04 1.69954e+04 1.81789e+02 2.93362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34130e+04 -2.73449e+03 -1.48213e+05 5.26208e+02 -1.35606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45509e+04 -8.10554e+04 2.68748e+05 3.00328e+02 1.51975e+02 Constr. rmsd 3.09312e-06 DD step 11029999 vol min/aver 0.328 load imb.: force 11.0% pme mesh/force 1.160 Step Time 11030000 22060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37669e+03 2.38320e+04 1.69325e+04 1.71539e+02 2.79068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33619e+04 -2.53036e+03 -1.48968e+05 5.98870e+02 -1.36158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51960e+04 -8.09624e+04 2.68944e+05 3.03879e+02 -2.14027e+02 Constr. rmsd 3.18116e-06 DD step 11034999 vol min/aver 0.328 load imb.: force 7.2% pme mesh/force 1.184 Step Time 11035000 22070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27422e+03 2.43444e+04 1.67873e+04 1.99005e+02 2.82984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32715e+04 -2.09755e+03 -1.49152e+05 6.13354e+02 -1.35473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61784e+04 -7.92945e+04 2.69257e+05 3.09288e+02 2.95807e+02 Constr. rmsd 3.36226e-06 DD step 11039999 vol min/aver 0.335 load imb.: force 8.7% pme mesh/force 1.182 Step Time 11040000 22080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42029e+03 2.38124e+04 1.68602e+04 1.64607e+02 2.85467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31523e+04 -2.55451e+03 -1.49304e+05 5.82707e+02 -1.36316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56560e+04 -8.06595e+04 2.69469e+05 3.06412e+02 1.31591e+02 Constr. rmsd 3.13255e-06 DD step 11044999 vol min/aver 0.347 load imb.: force 8.3% pme mesh/force 1.187 Step Time 11045000 22090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43165e+03 2.38656e+04 1.67986e+04 1.53431e+02 2.86320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35165e+04 -2.60522e+03 -1.48869e+05 5.71612e+02 -1.36307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52643e+04 -8.10425e+04 2.69608e+05 3.04256e+02 1.76767e+02 Constr. rmsd 3.03318e-06 DD step 11049999 vol min/aver 0.386 load imb.: force 5.6% pme mesh/force 1.239 Step Time 11050000 22100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53472e+03 2.38572e+04 1.66361e+04 1.56405e+02 2.82739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29947e+04 -2.42218e+03 -1.49132e+05 5.78227e+02 -1.35959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45300e+04 -8.14290e+04 2.69521e+05 3.00213e+02 -5.31050e+02 Constr. rmsd 3.07391e-06 DD step 11054999 vol min/aver 0.321 load imb.: force 6.5% pme mesh/force 1.230 Step Time 11055000 22110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47242e+03 2.38667e+04 1.67634e+04 1.43633e+02 2.87388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35815e+04 -2.45865e+03 -1.48362e+05 5.41607e+02 -1.35741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55920e+04 -8.01485e+04 2.69570e+05 3.06060e+02 -2.49383e+02 Constr. rmsd 3.17926e-06 DD step 11059999 vol min/aver 0.349 load imb.: force 10.9% pme mesh/force 1.224 Step Time 11060000 22120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39220e+03 2.42533e+04 1.67833e+04 1.47966e+02 2.78647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35355e+04 -2.14493e+03 -1.48772e+05 5.89381e+02 -1.35500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42673e+04 -8.12328e+04 2.69885e+05 2.98767e+02 1.17580e+02 Constr. rmsd 3.12044e-06 DD step 11064999 vol min/aver 0.339 load imb.: force 5.7% pme mesh/force 1.245 Step Time 11065000 22130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26675e+03 2.41117e+04 1.69111e+04 1.90429e+02 2.74411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34720e+04 -2.17439e+03 -1.48912e+05 5.71888e+02 -1.35763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53380e+04 -8.04246e+04 2.70142e+05 3.04661e+02 -4.45699e+02 Constr. rmsd 3.19761e-06 DD step 11069999 vol min/aver 0.308 load imb.: force 6.1% pme mesh/force 1.246 Step Time 11070000 22140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36747e+03 2.41209e+04 1.69775e+04 1.74692e+02 2.85291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35339e+04 -3.15344e+03 -1.47687e+05 5.66995e+02 -1.35314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46379e+04 -8.06765e+04 2.70156e+05 3.00807e+02 -1.40494e+02 Constr. rmsd 3.11490e-06 DD step 11074999 vol min/aver 0.325 load imb.: force 5.0% pme mesh/force 1.228 Step Time 11075000 22150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28768e+03 2.41623e+04 1.69525e+04 1.92806e+02 2.83899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32727e+04 -2.93180e+03 -1.48485e+05 6.09357e+02 -1.35646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51117e+04 -8.05342e+04 2.70233e+05 3.03415e+02 -9.54532e+02 Constr. rmsd 3.20131e-06 DD step 11079999 vol min/aver 0.345 load imb.: force 9.6% pme mesh/force 1.251 Step Time 11080000 22160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48483e+03 2.41702e+04 1.69576e+04 1.78771e+02 2.79682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34861e+04 -2.47892e+03 -1.48999e+05 5.33767e+02 -1.35842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50243e+04 -8.08176e+04 2.70557e+05 3.02934e+02 -3.58067e+02 Constr. rmsd 3.14692e-06 DD step 11084999 vol min/aver 0.345 load imb.: force 6.1% pme mesh/force 1.235 Step Time 11085000 22170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32479e+03 2.37401e+04 1.68120e+04 1.70458e+02 2.80458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34420e+04 -2.41796e+03 -1.49316e+05 5.91407e+02 -1.36732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48885e+04 -8.18437e+04 2.70772e+05 3.02186e+02 3.37133e+02 Constr. rmsd 3.24027e-06 Writing checkpoint, step 11088200 at Tue Mar 7 22:27:19 2023 DD step 11089999 vol min/aver 0.328 load imb.: force 5.4% pme mesh/force 1.230 Step Time 11090000 22180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35482e+03 2.40488e+04 1.68613e+04 1.60760e+02 2.75759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31331e+04 -2.63858e+03 -1.48608e+05 5.40174e+02 -1.35657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59031e+04 -7.97534e+04 2.70992e+05 3.07773e+02 1.90919e+02 Constr. rmsd 3.29313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11094999 vol min/aver 0.307! load imb.: force 6.1% pme mesh/force 1.208 Step Time 11095000 22190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53839e+03 2.43336e+04 1.68283e+04 1.74596e+02 2.79548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31749e+04 -2.32285e+03 -1.48179e+05 5.67759e+02 -1.34438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57250e+04 -7.87134e+04 2.70891e+05 3.06792e+02 -4.44220e+02 Constr. rmsd 3.13026e-06 DD step 11099999 vol min/aver 0.325 load imb.: force 6.1% pme mesh/force 1.235 Step Time 11100000 22200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58511e+03 2.37096e+04 1.67675e+04 1.36303e+02 2.77041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32454e+04 -2.36885e+03 -1.49254e+05 6.02102e+02 -1.36297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47747e+04 -8.15223e+04 2.71148e+05 3.01560e+02 -1.90123e+02 Constr. rmsd 3.14898e-06 DD step 11104999 vol min/aver 0.299 load imb.: force 7.0% pme mesh/force 1.213 Step Time 11105000 22210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33526e+03 2.38695e+04 1.67521e+04 1.78856e+02 2.85261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30383e+04 -2.02611e+03 -1.49379e+05 5.95017e+02 -1.35860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49592e+04 -8.09005e+04 2.71302e+05 3.02576e+02 4.27734e+02 Constr. rmsd 3.17543e-06 DD step 11109999 vol min/aver 0.331 load imb.: force 6.9% pme mesh/force 1.221 Step Time 11110000 22220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38779e+03 2.38572e+04 1.69164e+04 1.48212e+02 2.71880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33121e+04 -3.08900e+03 -1.48588e+05 5.21765e+02 -1.36439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46692e+04 -8.17702e+04 2.71639e+05 3.00979e+02 -4.46909e+02 Constr. rmsd 3.29635e-06 DD step 11114999 vol min/aver 0.319 load imb.: force 6.3% pme mesh/force 1.190 Step Time 11115000 22230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27177e+03 2.42809e+04 1.69835e+04 1.86477e+02 2.81242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35320e+04 -2.40283e+03 -1.48580e+05 5.88397e+02 -1.35392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49816e+04 -8.04101e+04 2.71573e+05 3.02699e+02 1.55288e+02 Constr. rmsd 3.10332e-06 DD step 11119999 vol min/aver 0.310 load imb.: force 8.9% pme mesh/force 1.198 Step Time 11120000 22240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43572e+03 2.40572e+04 1.70038e+04 1.73562e+02 2.87760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36149e+04 -2.03343e+03 -1.48797e+05 5.97739e+02 -1.35300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47510e+04 -8.05487e+04 2.71784e+05 3.01429e+02 3.89964e+02 Constr. rmsd 3.05403e-06 DD step 11124999 vol min/aver 0.353 load imb.: force 7.1% pme mesh/force 1.201 Step Time 11125000 22250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50081e+03 2.38461e+04 1.68909e+04 2.05987e+02 2.89662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33856e+04 -2.15774e+03 -1.48671e+05 6.17872e+02 -1.35256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47706e+04 -8.04852e+04 2.71928e+05 3.01538e+02 2.03560e+02 Constr. rmsd 3.10730e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 11129999 vol min/aver 0.434! load imb.: force 12.4% pme mesh/force 1.091 Step Time 11130000 22260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30455e+03 2.37304e+04 1.69626e+04 1.83582e+02 2.77334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36608e+04 -2.47099e+03 -1.48033e+05 5.85948e+02 -1.35624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52578e+04 -8.03663e+04 2.72052e+05 3.04220e+02 -7.42875e+01 Constr. rmsd 3.10845e-06 DD step 11134999 vol min/aver 0.351 load imb.: force 5.1% pme mesh/force 1.186 Step Time 11135000 22270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31132e+03 2.42023e+04 1.69191e+04 1.93864e+02 2.73248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35004e+04 -2.29848e+03 -1.48535e+05 5.68047e+02 -1.35407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50921e+04 -8.03144e+04 2.72127e+05 3.03308e+02 -2.49690e+02 Constr. rmsd 3.24001e-06 DD step 11139999 vol min/aver 0.401 load imb.: force 5.0% pme mesh/force 1.227 Step Time 11140000 22280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37054e+03 2.38751e+04 1.69163e+04 1.85710e+02 2.84779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35187e+04 -2.16604e+03 -1.49164e+05 5.77592e+02 -1.36075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.34520e+04 -8.26234e+04 2.72392e+05 2.94278e+02 -2.04229e+02 Constr. rmsd 2.97897e-06 DD step 11144999 vol min/aver 0.344 load imb.: force 6.5% pme mesh/force 1.242 Step Time 11145000 22290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12244e+03 2.41065e+04 1.71431e+04 1.85643e+02 2.94487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38197e+04 -2.40556e+03 -1.48397e+05 6.10792e+02 -1.35509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52603e+04 -8.02487e+04 2.72418e+05 3.04233e+02 -4.34125e+01 Constr. rmsd 3.17897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11149999 vol min/aver 0.297! load imb.: force 6.0% pme mesh/force 1.210 Step Time 11150000 22300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22883e+03 2.41941e+04 1.70980e+04 1.52823e+02 2.88358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38056e+04 -2.18041e+03 -1.48752e+05 5.65131e+02 -1.35616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52280e+04 -8.03878e+04 2.72665e+05 3.04056e+02 -7.73140e+01 Constr. rmsd 3.26970e-06 DD step 11154999 vol min/aver 0.339 load imb.: force 7.8% pme mesh/force 1.233 Step Time 11155000 22310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39079e+03 2.42899e+04 1.69661e+04 1.50822e+02 2.80061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36624e+04 -2.15529e+03 -1.48258e+05 6.22326e+02 -1.34855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55373e+04 -7.93179e+04 2.72674e+05 3.05759e+02 3.16478e+02 Constr. rmsd 3.41096e-06 DD step 11159999 vol min/aver 0.318 load imb.: force 6.1% pme mesh/force 1.215 Step Time 11160000 22320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31824e+03 2.39360e+04 1.69457e+04 1.76982e+02 2.86626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37192e+04 -2.23405e+03 -1.48188e+05 6.01107e+02 -1.35297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55359e+04 -7.97612e+04 2.72813e+05 3.05751e+02 -1.56092e+02 Constr. rmsd 3.38043e-06 DD step 11164999 vol min/aver 0.348 load imb.: force 4.9% pme mesh/force 1.188 Step Time 11165000 22330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37771e+03 2.40346e+04 1.69210e+04 1.72550e+02 2.92124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38098e+04 -2.24733e+03 -1.48772e+05 5.91724e+02 -1.35811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50420e+04 -8.07686e+04 2.73215e+05 3.03032e+02 4.94178e+02 Constr. rmsd 3.37538e-06 DD step 11169999 vol min/aver 0.441 load imb.: force 6.8% pme mesh/force 1.238 Step Time 11170000 22340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50238e+03 2.39961e+04 1.69009e+04 1.55275e+02 2.81966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39064e+04 -2.61826e+03 -1.47515e+05 5.46937e+02 -1.35119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53756e+04 -7.97433e+04 2.73420e+05 3.04868e+02 2.14380e+02 Constr. rmsd 3.18994e-06 DD step 11174999 vol min/aver 0.360 load imb.: force 6.6% pme mesh/force 1.208 Step Time 11175000 22350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47509e+03 2.37917e+04 1.70622e+04 1.62693e+02 2.76625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38533e+04 -2.01782e+03 -1.48614e+05 5.73117e+02 -1.35654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51726e+04 -8.04812e+04 2.73516e+05 3.03751e+02 -4.38379e+02 Constr. rmsd 3.18238e-06 DD step 11179999 vol min/aver 0.331 load imb.: force 7.7% pme mesh/force 1.226 Step Time 11180000 22360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50629e+03 2.38431e+04 1.71502e+04 1.94147e+02 2.85067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42864e+04 -2.09701e+03 -1.47362e+05 5.68423e+02 -1.34633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60357e+04 -7.85970e+04 2.73626e+05 3.08503e+02 4.78493e+02 Constr. rmsd 3.21898e-06 DD step 11184999 vol min/aver 0.360 load imb.: force 8.4% pme mesh/force 1.271 Step Time 11185000 22370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40770e+03 2.37842e+04 1.73025e+04 1.68250e+02 2.94992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42135e+04 -2.10001e+03 -1.48369e+05 5.49496e+02 -1.35520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52001e+04 -8.03203e+04 2.73696e+05 3.03902e+02 2.24720e+02 Constr. rmsd 3.15952e-06 DD step 11189999 vol min/aver 0.315 load imb.: force 8.4% pme mesh/force 1.233 Step Time 11190000 22380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20461e+03 2.35192e+04 1.70413e+04 1.68098e+02 2.96315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36508e+04 -2.60499e+03 -1.48135e+05 5.70265e+02 -1.35924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51886e+04 -8.07358e+04 2.73934e+05 3.03839e+02 8.08947e+02 Constr. rmsd 3.25904e-06 DD step 11194999 vol min/aver 0.298 load imb.: force 5.8% pme mesh/force 1.239 Step Time 11195000 22390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33521e+03 2.37505e+04 1.71478e+04 1.73492e+02 2.92314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37219e+04 -2.72736e+03 -1.47507e+05 5.63035e+02 -1.35063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50765e+04 -7.99864e+04 2.74003e+05 3.03221e+02 1.04781e+02 Constr. rmsd 3.13123e-06 DD step 11199999 vol min/aver 0.384 load imb.: force 10.2% pme mesh/force 1.234 Step Time 11200000 22400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32542e+03 2.36629e+04 1.69397e+04 1.61657e+02 2.85280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37580e+04 -2.25700e+03 -1.48546e+05 5.64459e+02 -1.36054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48227e+04 -8.12308e+04 2.74228e+05 3.01825e+02 -4.93200e+01 Constr. rmsd 3.26640e-06 DD step 11204999 vol min/aver 0.345 load imb.: force 6.8% pme mesh/force 1.221 Step Time 11205000 22410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40372e+03 2.41531e+04 1.70607e+04 1.65337e+02 2.86024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39801e+04 -1.90907e+03 -1.48561e+05 6.18391e+02 -1.35189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56126e+04 -7.95759e+04 2.74290e+05 3.06173e+02 6.25558e+01 Constr. rmsd 3.23464e-06 DD step 11209999 vol min/aver 0.308 load imb.: force 7.7% pme mesh/force 1.199 Step Time 11210000 22420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28044e+03 2.40146e+04 1.69085e+04 1.72466e+02 2.85811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39555e+04 -3.07709e+03 -1.47011e+05 5.81920e+02 -1.35227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55264e+04 -7.97009e+04 2.74510e+05 3.05699e+02 1.12331e+02 Constr. rmsd 3.26448e-06 DD step 11214999 vol min/aver 0.341 load imb.: force 8.2% pme mesh/force 1.198 Step Time 11215000 22430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27777e+03 2.40873e+04 1.69665e+04 1.39883e+02 2.85363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39382e+04 -2.64878e+03 -1.47947e+05 5.71990e+02 -1.35637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45665e+04 -8.10704e+04 2.74445e+05 3.00414e+02 -3.48017e+02 Constr. rmsd 2.99972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11219999 vol min/aver 0.336! load imb.: force 13.1% pme mesh/force 1.236 Step Time 11220000 22440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36037e+03 2.42275e+04 1.69879e+04 1.64595e+02 2.77452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38948e+04 -1.91176e+03 -1.49464e+05 6.03266e+02 -1.36153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39832e+04 -8.21698e+04 2.74946e+05 2.97202e+02 3.97270e+00 Constr. rmsd 2.98802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11224999 vol min/aver 0.300! load imb.: force 6.3% pme mesh/force 1.217 Step Time 11225000 22450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31809e+03 2.39004e+04 1.69241e+04 1.52613e+02 2.71560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41893e+04 -2.16290e+03 -1.48036e+05 5.98810e+02 -1.35778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53490e+04 -8.04292e+04 2.74853e+05 3.04722e+02 2.76544e+01 Constr. rmsd 3.04891e-06 DD step 11229999 vol min/aver 0.520 load imb.: force 6.6% pme mesh/force 1.237 Step Time 11230000 22460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29557e+03 2.39475e+04 1.70843e+04 1.44666e+02 2.88593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37810e+04 -1.67149e+03 -1.48516e+05 5.57979e+02 -1.35052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49832e+04 -8.00692e+04 2.74866e+05 3.02708e+02 -1.64941e+02 Constr. rmsd 3.32281e-06 DD step 11234999 vol min/aver 0.353 load imb.: force 5.8% pme mesh/force 1.197 Step Time 11235000 22470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31326e+03 2.39669e+04 1.70450e+04 1.53700e+02 2.93379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36068e+04 -2.33890e+03 -1.48579e+05 6.12215e+02 -1.35500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50548e+04 -8.04452e+04 2.75268e+05 3.03102e+02 -2.08774e+01 Constr. rmsd 3.27447e-06 DD step 11239999 vol min/aver 0.313 load imb.: force 7.0% pme mesh/force 1.233 Step Time 11240000 22480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37031e+03 2.42151e+04 1.70235e+04 1.83867e+02 2.94776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36387e+04 -2.05320e+03 -1.48933e+05 5.79251e+02 -1.35305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48969e+04 -8.04082e+04 2.75564e+05 3.02233e+02 2.90077e+02 Constr. rmsd 3.33743e-06 DD step 11244999 vol min/aver 0.328 load imb.: force 4.7% pme mesh/force 1.219 Step Time 11245000 22490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42215e+03 2.40449e+04 1.68289e+04 1.83030e+02 2.82626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40407e+04 -1.97357e+03 -1.47716e+05 5.90255e+02 -1.34835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54974e+04 -7.93378e+04 2.75442e+05 3.05539e+02 6.36919e+02 Constr. rmsd 3.14369e-06 DD step 11249999 vol min/aver 0.345 load imb.: force 8.9% pme mesh/force 1.180 Step Time 11250000 22500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38036e+03 2.42013e+04 1.68811e+04 1.93291e+02 2.77351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38140e+04 -2.48639e+03 -1.47869e+05 5.87501e+02 -1.35152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54145e+04 -7.97372e+04 2.75671e+05 3.05083e+02 1.56153e+02 Constr. rmsd 3.21070e-06 DD step 11254999 vol min/aver 0.341 load imb.: force 7.0% pme mesh/force 1.246 Step Time 11255000 22510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42297e+03 2.42070e+04 1.67639e+04 1.70203e+02 2.83150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35174e+04 -2.30980e+03 -1.48280e+05 5.78976e+02 -1.35132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51491e+04 -7.99833e+04 2.75828e+05 3.03621e+02 -3.26104e+02 Constr. rmsd 3.08083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11259999 vol min/aver 0.299! load imb.: force 7.3% pme mesh/force 1.218 Step Time 11260000 22520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43348e+03 2.38809e+04 1.70104e+04 1.89434e+02 2.85789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38664e+04 -2.30385e+03 -1.47480e+05 5.84676e+02 -1.34693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54540e+04 -7.92394e+04 2.76028e+05 3.05300e+02 6.20280e+01 Constr. rmsd 3.21204e-06 DD step 11264999 vol min/aver 0.405 load imb.: force 7.4% pme mesh/force 1.259 Step Time 11265000 22530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38414e+03 2.36901e+04 1.69891e+04 1.84921e+02 2.94177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38973e+04 -2.21002e+03 -1.48185e+05 5.64410e+02 -1.35538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48931e+04 -8.06450e+04 2.76321e+05 3.02212e+02 1.63691e+02 Constr. rmsd 3.18414e-06 DD step 11269999 vol min/aver 0.333 load imb.: force 5.0% pme mesh/force 1.218 Step Time 11270000 22540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30281e+03 2.39122e+04 1.67750e+04 1.62016e+02 2.86842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35897e+04 -2.87958e+03 -1.47613e+05 5.51525e+02 -1.35510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49464e+04 -8.05638e+04 2.76421e+05 3.02505e+02 -1.82559e+01 Constr. rmsd 3.14579e-06 DD step 11274999 vol min/aver 0.500 load imb.: force 6.4% pme mesh/force 1.224 Step Time 11275000 22550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45030e+03 2.40697e+04 1.69192e+04 1.54284e+02 2.95998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37404e+04 -2.68498e+03 -1.48006e+05 6.10074e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54208e+04 -7.98474e+04 2.76558e+05 3.05117e+02 -1.72354e+02 Constr. rmsd 3.06656e-06 DD step 11279999 vol min/aver 0.385 load imb.: force 6.6% pme mesh/force 1.232 Step Time 11280000 22560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40580e+03 2.37804e+04 1.71208e+04 1.74266e+02 2.82984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37128e+04 -2.30337e+03 -1.48334e+05 5.75896e+02 -1.35464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53039e+04 -8.01596e+04 2.76843e+05 3.04474e+02 -3.28179e+02 Constr. rmsd 3.18158e-06 DD step 11284999 vol min/aver 0.316 load imb.: force 5.4% pme mesh/force 1.211 Step Time 11285000 22570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53047e+03 2.37084e+04 1.70818e+04 1.76968e+02 2.85776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39245e+04 -1.99691e+03 -1.49139e+05 5.91592e+02 -1.36113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47264e+04 -8.13869e+04 2.77402e+05 3.01294e+02 5.15498e+02 Constr. rmsd 3.16282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11289999 vol min/aver 0.312! load imb.: force 12.5% pme mesh/force 1.238 Step Time 11290000 22580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38790e+03 2.39187e+04 1.69472e+04 2.04864e+02 2.93075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37307e+04 -2.44988e+03 -1.47726e+05 5.68584e+02 -1.34949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55021e+04 -7.94470e+04 2.77196e+05 3.05565e+02 -1.59861e+02 Constr. rmsd 3.15410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11294999 vol min/aver 0.290! load imb.: force 6.6% pme mesh/force 1.248 Step Time 11295000 22590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46479e+03 2.37260e+04 1.70536e+04 1.57010e+02 2.84033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38921e+04 -2.16708e+03 -1.48343e+05 5.86236e+02 -1.35574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51910e+04 -8.03830e+04 2.77245e+05 3.03852e+02 -4.92769e+01 Constr. rmsd 3.32725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11299999 vol min/aver 0.299! load imb.: force 7.3% pme mesh/force 1.208 Step Time 11300000 22600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34481e+03 2.42571e+04 1.68758e+04 1.61138e+02 2.85953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35020e+04 -3.12919e+03 -1.47679e+05 5.59416e+02 -1.35252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52141e+04 -8.00384e+04 2.77504e+05 3.03979e+02 -8.47025e+01 Constr. rmsd 3.31243e-06 DD step 11304999 vol min/aver 0.328 load imb.: force 4.5% pme mesh/force 1.223 Step Time 11305000 22610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28960e+03 2.39637e+04 1.69744e+04 1.56729e+02 2.78716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35138e+04 -2.07761e+03 -1.49225e+05 5.91673e+02 -1.36053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55664e+04 -8.04869e+04 2.77828e+05 3.05919e+02 5.36961e+02 Constr. rmsd 3.08602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11309999 vol min/aver 0.278! load imb.: force 7.3% pme mesh/force 1.216 Step Time 11310000 22620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41618e+03 2.37940e+04 1.70972e+04 1.98767e+02 2.90970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36868e+04 -3.04630e+03 -1.47761e+05 5.72509e+02 -1.35506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54375e+04 -8.00681e+04 2.77739e+05 3.05209e+02 -1.04847e+02 Constr. rmsd 3.10732e-06 DD step 11314999 vol min/aver 0.304 load imb.: force 10.6% pme mesh/force 1.172 Step Time 11315000 22630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23920e+03 2.37873e+04 1.70183e+04 1.86329e+02 2.93138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38759e+04 -2.74297e+03 -1.47941e+05 5.65659e+02 -1.35832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56032e+04 -8.02285e+04 2.77857e+05 3.06121e+02 1.04405e+02 Constr. rmsd 3.17239e-06 DD step 11319999 vol min/aver 0.316 load imb.: force 7.9% pme mesh/force 1.256 Step Time 11320000 22640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25911e+03 2.39278e+04 1.69984e+04 1.91303e+02 2.87791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37549e+04 -2.80841e+03 -1.47113e+05 5.82213e+02 -1.34839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58417e+04 -7.89975e+04 2.78114e+05 3.07434e+02 1.18124e+02 Constr. rmsd 3.22162e-06 DD step 11324999 vol min/aver 0.316 load imb.: force 7.2% pme mesh/force 1.220 Step Time 11325000 22650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32599e+03 2.37520e+04 1.69355e+04 1.68060e+02 2.89240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40713e+04 -2.08712e+03 -1.48388e+05 6.16641e+02 -1.35856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47710e+04 -8.10853e+04 2.78025e+05 3.01540e+02 1.44046e+02 Constr. rmsd 3.14988e-06 DD step 11329999 vol min/aver 0.308 load imb.: force 5.6% pme mesh/force 1.237 Step Time 11330000 22660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41675e+03 2.38112e+04 1.71612e+04 1.60015e+02 2.83952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40605e+04 -2.20968e+03 -1.48818e+05 5.88415e+02 -1.36111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45132e+04 -8.15977e+04 2.78448e+05 3.00121e+02 -1.29004e+02 Constr. rmsd 3.11347e-06 DD step 11334999 vol min/aver 0.312 load imb.: force 5.3% pme mesh/force 1.233 Step Time 11335000 22670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24883e+03 2.43821e+04 1.72600e+04 1.51758e+02 2.86266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43965e+04 -2.26305e+03 -1.47515e+05 5.49384e+02 -1.34720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53460e+04 -7.93735e+04 2.78525e+05 3.04705e+02 2.28712e+02 Constr. rmsd 3.21933e-06 DD step 11339999 vol min/aver 0.320 load imb.: force 6.4% pme mesh/force 1.215 Step Time 11340000 22680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45866e+03 2.35649e+04 1.71232e+04 1.84460e+02 2.86411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43585e+04 -1.75297e+03 -1.48424e+05 5.40970e+02 -1.35800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47794e+04 -8.10202e+04 2.78548e+05 3.01586e+02 -4.64480e+02 Constr. rmsd 3.20874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11344999 vol min/aver 0.297! load imb.: force 6.5% pme mesh/force 1.242 Step Time 11345000 22690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37918e+03 2.38660e+04 1.68564e+04 1.73701e+02 2.85473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38761e+04 -2.93821e+03 -1.47779e+05 5.75629e+02 -1.35887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45766e+04 -8.13107e+04 2.79050e+05 3.00470e+02 -1.36419e+02 Constr. rmsd 3.15037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11349999 vol min/aver 0.300! load imb.: force 7.2% pme mesh/force 1.222 Step Time 11350000 22700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23072e+03 2.37385e+04 1.69539e+04 1.58486e+02 2.88018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41484e+04 -1.72814e+03 -1.48826e+05 5.86365e+02 -1.36155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43429e+04 -8.18116e+04 2.79063e+05 2.99183e+02 1.94293e+02 Constr. rmsd 3.17959e-06 DD step 11354999 vol min/aver 0.301 load imb.: force 6.1% pme mesh/force 1.238 Step Time 11355000 22710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40924e+03 2.40609e+04 1.70890e+04 1.72843e+02 2.83412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38561e+04 -2.56432e+03 -1.48353e+05 5.86925e+02 -1.35620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45276e+04 -8.10925e+04 2.79564e+05 3.00200e+02 -1.25144e+02 Constr. rmsd 3.15954e-06 DD step 11359999 vol min/aver 0.318 load imb.: force 10.9% pme mesh/force 1.227 Step Time 11360000 22720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33822e+03 2.38428e+04 1.72384e+04 1.63459e+02 2.87883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39258e+04 -3.19973e+03 -1.47921e+05 5.91888e+02 -1.35993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41990e+04 -8.17941e+04 2.79778e+05 2.98391e+02 3.03726e+02 Constr. rmsd 3.16764e-06 DD step 11364999 vol min/aver 0.376 load imb.: force 9.2% pme mesh/force 1.199 Step Time 11365000 22730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29590e+03 2.40041e+04 1.71454e+04 1.43830e+02 2.83577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40205e+04 -2.99981e+03 -1.47516e+05 5.87009e+02 -1.35524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44628e+04 -8.10610e+04 2.79751e+05 2.99843e+02 5.89495e+02 Constr. rmsd 3.17715e-06 DD step 11369999 vol min/aver 0.395 load imb.: force 9.1% pme mesh/force 1.215 Step Time 11370000 22740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43477e+03 2.37937e+04 1.71119e+04 1.55376e+02 2.82231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38110e+04 -2.44623e+03 -1.47824e+05 5.79072e+02 -1.35184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45965e+04 -8.05879e+04 2.79891e+05 3.00579e+02 3.46945e+02 Constr. rmsd 3.16348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11374999 vol min/aver 0.303! load imb.: force 9.1% pme mesh/force 1.221 Step Time 11375000 22750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33217e+03 2.40305e+04 1.70498e+04 1.57430e+02 2.92930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37119e+04 -2.52720e+03 -1.48320e+05 6.18224e+02 -1.35441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51297e+04 -8.03116e+04 2.79798e+05 3.03515e+02 1.90370e+00 Constr. rmsd 3.21472e-06 DD step 11379999 vol min/aver 0.310 load imb.: force 8.4% pme mesh/force 1.245 Step Time 11380000 22760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41005e+03 2.36144e+04 1.69481e+04 1.79444e+02 2.85117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38959e+04 -2.32493e+03 -1.48479e+05 6.02482e+02 -1.36094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55970e+04 -8.04968e+04 2.80105e+05 3.06088e+02 2.09655e+02 Constr. rmsd 3.20437e-06 DD step 11384999 vol min/aver 0.386 load imb.: force 5.0% pme mesh/force 1.200 Step Time 11385000 22770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46041e+03 2.38147e+04 1.69334e+04 1.66479e+02 2.76987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41026e+04 -2.16558e+03 -1.48344e+05 5.72249e+02 -1.35895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47063e+04 -8.11884e+04 2.80249e+05 3.01184e+02 7.06718e+01 Constr. rmsd 3.15695e-06 DD step 11389999 vol min/aver 0.383 load imb.: force 6.8% pme mesh/force 1.224 Step Time 11390000 22780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27087e+03 2.41654e+04 1.71554e+04 1.64276e+02 2.74672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39304e+04 -2.17548e+03 -1.49054e+05 5.77628e+02 -1.36080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43690e+04 -8.17106e+04 2.80424e+05 2.99326e+02 1.81175e+01 Constr. rmsd 3.05756e-06 DD step 11394999 vol min/aver 0.312 load imb.: force 10.5% pme mesh/force 1.175 Step Time 11395000 22790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47872e+03 2.38988e+04 1.69438e+04 1.46055e+02 2.82208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36135e+04 -2.71920e+03 -1.47594e+05 5.37732e+02 -1.35100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50662e+04 -8.00333e+04 2.80545e+05 3.03165e+02 7.84055e+01 Constr. rmsd 3.28596e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11399999 vol min/aver 0.295! load imb.: force 5.8% pme mesh/force 1.211 Step Time 11400000 22800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36406e+03 2.38240e+04 1.69452e+04 1.07265e+02 2.73650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39142e+04 -2.17071e+03 -1.48369e+05 5.94068e+02 -1.35882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52710e+04 -8.06114e+04 2.80559e+05 3.04293e+02 -2.02755e+02 Constr. rmsd 3.27544e-06 DD step 11404999 vol min/aver 0.291 load imb.: force 9.3% pme mesh/force 1.318 Step Time 11405000 22810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44884e+03 2.38073e+04 1.71335e+04 1.96969e+02 2.76259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35209e+04 -2.81632e+03 -1.47547e+05 5.98078e+02 -1.34937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54782e+04 -7.94591e+04 2.80793e+05 3.05433e+02 -3.51834e+02 Constr. rmsd 3.26724e-06 DD step 11409999 vol min/aver 0.301 load imb.: force 8.2% pme mesh/force 1.166 Step Time 11410000 22820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32100e+03 2.36260e+04 1.71959e+04 1.54739e+02 2.94832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35956e+04 -2.61062e+03 -1.47862e+05 5.63355e+02 -1.35258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44468e+04 -8.08116e+04 2.81081e+05 2.99755e+02 2.64403e+02 Constr. rmsd 3.24208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11414999 vol min/aver 0.281! load imb.: force 7.1% pme mesh/force 1.230 Step Time 11415000 22830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35693e+03 2.37575e+04 1.69449e+04 1.63061e+02 2.75945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38159e+04 -2.41901e+03 -1.47967e+05 5.89938e+02 -1.35631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50720e+04 -8.05586e+04 2.81199e+05 3.03197e+02 3.68209e+01 Constr. rmsd 3.31164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11419999 vol min/aver 0.290! load imb.: force 7.7% pme mesh/force 1.220 Step Time 11420000 22840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40904e+03 2.43232e+04 1.72753e+04 1.81579e+02 2.72367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38851e+04 -2.73140e+03 -1.48325e+05 5.36763e+02 -1.35492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54111e+04 -8.00808e+04 2.81679e+05 3.05064e+02 -2.16883e+02 Constr. rmsd 3.27854e-06 DD step 11424999 vol min/aver 0.306 load imb.: force 6.1% pme mesh/force 1.260 Step Time 11425000 22850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23971e+03 2.41121e+04 1.72356e+04 1.62350e+02 2.83389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38929e+04 -2.28943e+03 -1.48647e+05 5.84125e+02 -1.35661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54169e+04 -8.02445e+04 2.81497e+05 3.05096e+02 -1.70840e+02 Constr. rmsd 3.15508e-06 DD step 11429999 vol min/aver 0.311 load imb.: force 7.8% pme mesh/force 1.217 Step Time 11430000 22860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37589e+03 2.39415e+04 1.72055e+04 1.97560e+02 2.87319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36361e+04 -2.66050e+03 -1.48275e+05 5.38032e+02 -1.35440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43683e+04 -8.10713e+04 2.81794e+05 2.99323e+02 -2.22368e+02 Constr. rmsd 3.09814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11434999 vol min/aver 0.287! load imb.: force 14.0% pme mesh/force 1.232 Step Time 11435000 22870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22401e+03 2.38098e+04 1.70479e+04 1.74671e+02 2.84886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36783e+04 -2.14236e+03 -1.48771e+05 5.78511e+02 -1.35908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46437e+04 -8.12643e+04 2.81854e+05 3.00839e+02 1.65003e+02 Constr. rmsd 2.97625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11439999 vol min/aver 0.286! load imb.: force 12.3% pme mesh/force 1.190 Step Time 11440000 22880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55844e+03 2.36804e+04 1.69540e+04 1.55893e+02 2.83782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37007e+04 -2.43593e+03 -1.48760e+05 5.54539e+02 -1.36156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56018e+04 -8.05542e+04 2.82043e+05 3.06113e+02 1.46873e+02 Constr. rmsd 3.23671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11444999 vol min/aver 0.295! load imb.: force 7.9% pme mesh/force 1.230 Step Time 11445000 22890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22285e+03 2.42600e+04 1.71478e+04 1.54296e+02 2.79498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39609e+04 -2.29081e+03 -1.48477e+05 5.75927e+02 -1.35573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51624e+04 -8.04104e+04 2.82105e+05 3.03695e+02 3.24145e+02 Constr. rmsd 3.09060e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11449999 vol min/aver 0.293! load imb.: force 6.4% pme mesh/force 1.209 Step Time 11450000 22900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33196e+03 2.38780e+04 1.69524e+04 1.47540e+02 2.89605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34044e+04 -2.88048e+03 -1.47838e+05 6.13607e+02 -1.35303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53626e+04 -7.99407e+04 2.82262e+05 3.04797e+02 -2.95279e+02 Constr. rmsd 3.28602e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11454999 vol min/aver 0.291! load imb.: force 5.8% pme mesh/force 1.218 Step Time 11455000 22910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57376e+03 2.42522e+04 1.70261e+04 1.86454e+02 2.89539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39259e+04 -3.06832e+03 -1.47267e+05 6.12073e+02 -1.34716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50606e+04 -7.96550e+04 2.82445e+05 3.03134e+02 1.66897e+02 Constr. rmsd 3.26241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11459999 vol min/aver 0.295! load imb.: force 8.1% pme mesh/force 1.168 Step Time 11460000 22920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50197e+03 2.36459e+04 1.69455e+04 1.62343e+02 2.81142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37336e+04 -2.59101e+03 -1.48250e+05 6.29442e+02 -1.35878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49564e+04 -8.09218e+04 2.82684e+05 3.02560e+02 -2.83332e+02 Constr. rmsd 3.22288e-06 DD step 11464999 vol min/aver 0.291 load imb.: force 5.8% pme mesh/force 1.163 Step Time 11465000 22930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30102e+03 2.36830e+04 1.69395e+04 2.23923e+02 2.90638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37744e+04 -2.18891e+03 -1.48267e+05 6.07420e+02 -1.35569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49890e+04 -8.05804e+04 2.82881e+05 3.02740e+02 2.43964e+02 Constr. rmsd 3.17144e-06 DD step 11469999 vol min/aver 0.324 load imb.: force 5.5% pme mesh/force 1.318 Step Time 11470000 22940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41329e+03 2.40371e+04 1.68919e+04 1.86171e+02 2.82530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38382e+04 -2.38560e+03 -1.47852e+05 5.67203e+02 -1.35155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53749e+04 -7.97801e+04 2.82960e+05 3.04865e+02 -2.12045e+02 Constr. rmsd 3.21338e-06 DD step 11474999 vol min/aver 0.313 load imb.: force 5.4% pme mesh/force 1.215 Step Time 11475000 22950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31658e+03 2.39186e+04 1.69729e+04 2.04829e+02 2.89928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37747e+04 -2.27738e+03 -1.48586e+05 5.59141e+02 -1.35767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46583e+04 -8.11089e+04 2.83384e+05 3.00919e+02 6.00554e+01 Constr. rmsd 3.15222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11479999 vol min/aver 0.293! load imb.: force 6.5% pme mesh/force 1.210 Step Time 11480000 22960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33951e+03 2.44329e+04 1.67786e+04 1.76538e+02 2.90830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36585e+04 -2.95985e+03 -1.47608e+05 5.71131e+02 -1.35019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54216e+04 -7.95979e+04 2.83568e+05 3.05122e+02 -1.35442e+02 Constr. rmsd 3.17589e-06 DD step 11484999 vol min/aver 0.320 load imb.: force 5.9% pme mesh/force 1.221 Step Time 11485000 22970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31307e+03 2.38976e+04 1.68855e+04 1.85421e+02 2.83187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39657e+04 -2.94820e+03 -1.47623e+05 5.94106e+02 -1.35830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49604e+04 -8.08692e+04 2.83564e+05 3.02583e+02 3.04476e+02 Constr. rmsd 3.27866e-06 DD step 11489999 vol min/aver 0.395 load imb.: force 5.1% pme mesh/force 1.240 Step Time 11490000 22980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12103e+03 2.39545e+04 1.68639e+04 1.57359e+02 2.84599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38279e+04 -1.85696e+03 -1.48778e+05 5.87298e+02 -1.35932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47771e+04 -8.11554e+04 2.83456e+05 3.01573e+02 1.45050e+02 Constr. rmsd 3.08121e-06 DD step 11494999 vol min/aver 0.362 load imb.: force 4.6% pme mesh/force 1.207 Step Time 11495000 22990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37156e+03 2.37814e+04 1.69994e+04 1.83696e+02 2.88568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39747e+04 -2.74976e+03 -1.47706e+05 5.67209e+02 -1.35642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53109e+04 -8.03306e+04 2.83798e+05 3.04512e+02 1.08923e+02 Constr. rmsd 3.28540e-06 DD step 11499999 vol min/aver 0.359 load imb.: force 9.5% pme mesh/force 1.259 Step Time 11500000 23000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37732e+03 2.38952e+04 1.71640e+04 1.81702e+02 2.89711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39906e+04 -3.07879e+03 -1.47308e+05 5.48624e+02 -1.35313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52519e+04 -8.00615e+04 2.84067e+05 3.04187e+02 -5.50648e+02 Constr. rmsd 3.09736e-06 DD step 11504999 vol min/aver 0.350 load imb.: force 5.3% pme mesh/force 1.218 Step Time 11505000 23010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53250e+03 2.39617e+04 1.68387e+04 1.59551e+02 2.86440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41224e+04 -2.49658e+03 -1.48232e+05 5.94648e+02 -1.35900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49293e+04 -8.09705e+04 2.84329e+05 3.02411e+02 -1.07102e+02 Constr. rmsd 3.14628e-06 DD step 11509999 vol min/aver 0.373 load imb.: force 8.3% pme mesh/force 1.214 Step Time 11510000 23020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31566e+03 2.38023e+04 1.69721e+04 1.64721e+02 2.84158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41565e+04 -2.35364e+03 -1.47744e+05 5.40937e+02 -1.35617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58216e+04 -7.97955e+04 2.84277e+05 3.07324e+02 -2.98665e+02 Constr. rmsd 3.28079e-06 DD step 11514999 vol min/aver 0.314 load imb.: force 6.7% pme mesh/force 1.210 Step Time 11515000 23030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47208e+03 2.39152e+04 1.71036e+04 1.64512e+02 2.97047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40786e+04 -2.30152e+03 -1.48239e+05 6.06008e+02 -1.35388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46744e+04 -8.07132e+04 2.84250e+05 3.01008e+02 -3.82289e+01 Constr. rmsd 3.13724e-06 DD step 11519999 vol min/aver 0.342 load imb.: force 6.0% pme mesh/force 1.227 Step Time 11520000 23040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40226e+03 2.39025e+04 1.70111e+04 1.70367e+02 2.75635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41178e+04 -3.05284e+03 -1.46411e+05 5.94739e+02 -1.34744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57961e+04 -7.89482e+04 2.84606e+05 3.07183e+02 -1.00617e+02 Constr. rmsd 3.25068e-06 DD step 11524999 vol min/aver 0.339 load imb.: force 7.3% pme mesh/force 1.205 Step Time 11525000 23050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41609e+03 2.36042e+04 1.68357e+04 1.64319e+02 2.79790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39704e+04 -2.52241e+03 -1.47565e+05 5.43794e+02 -1.35696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45983e+04 -8.10972e+04 2.84711e+05 3.00589e+02 -2.28266e+02 Constr. rmsd 3.28867e-06 DD step 11529999 vol min/aver 0.317 load imb.: force 5.2% pme mesh/force 1.341 Step Time 11530000 23060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41430e+03 2.41619e+04 1.68582e+04 1.56468e+02 2.88834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36141e+04 -2.97608e+03 -1.48169e+05 5.69003e+02 -1.35711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52459e+04 -8.04649e+04 2.85095e+05 3.04154e+02 6.69737e+01 Constr. rmsd 3.33094e-06 DD step 11534999 vol min/aver 0.311 load imb.: force 7.8% pme mesh/force 1.206 Step Time 11535000 23070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50702e+03 2.39416e+04 1.69627e+04 1.47097e+02 2.81802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36530e+04 -1.66439e+03 -1.49085e+05 5.98012e+02 -1.35428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52064e+04 -8.02213e+04 2.85207e+05 3.03937e+02 1.42158e+02 Constr. rmsd 3.10100e-06 DD step 11539999 vol min/aver 0.317 load imb.: force 5.3% pme mesh/force 1.210 Step Time 11540000 23080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35554e+03 2.43130e+04 1.67143e+04 1.83038e+02 2.84066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34136e+04 -2.13912e+03 -1.49066e+05 5.78956e+02 -1.35634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51904e+04 -8.04432e+04 2.85196e+05 3.03849e+02 1.25234e+02 Constr. rmsd 3.23409e-06 DD step 11544999 vol min/aver 0.341 load imb.: force 6.7% pme mesh/force 1.240 Step Time 11545000 23090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50195e+03 2.39944e+04 1.68584e+04 1.80750e+02 2.84155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37730e+04 -2.08937e+03 -1.48659e+05 5.57267e+02 -1.35587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46644e+04 -8.09223e+04 2.85343e+05 3.00953e+02 1.45261e+02 Constr. rmsd 3.13590e-06 DD step 11549999 vol min/aver 0.330 load imb.: force 6.1% pme mesh/force 1.217 Step Time 11550000 23100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57326e+03 2.38728e+04 1.68969e+04 1.91168e+02 2.88804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37989e+04 -1.97501e+03 -1.48398e+05 5.89821e+02 -1.35160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55459e+04 -7.96141e+04 2.85587e+05 3.05806e+02 -9.49584e+01 Constr. rmsd 3.16140e-06 DD step 11554999 vol min/aver 0.304 load imb.: force 8.7% pme mesh/force 1.226 Step Time 11555000 23110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44674e+03 2.39172e+04 1.69690e+04 1.55451e+02 2.88837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39733e+04 -2.24335e+03 -1.47394e+05 5.99143e+02 -1.34635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48544e+04 -7.97802e+04 2.85501e+05 3.01999e+02 7.53165e+01 Constr. rmsd 3.21717e-06 DD step 11559999 vol min/aver 0.309 load imb.: force 10.3% pme mesh/force 1.123 Step Time 11560000 23120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46266e+03 2.43817e+04 1.68567e+04 1.55857e+02 2.73364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43100e+04 -2.20870e+03 -1.47561e+05 6.40837e+02 -1.34849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49921e+04 -7.98566e+04 2.85744e+05 3.02757e+02 -3.92111e+02 Constr. rmsd 3.20479e-06 DD step 11564999 vol min/aver 0.309 load imb.: force 6.0% pme mesh/force 1.242 Step Time 11565000 23130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38729e+03 2.39567e+04 1.69136e+04 1.32076e+02 2.74843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40102e+04 -2.65830e+03 -1.47866e+05 6.16887e+02 -1.35779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50801e+04 -8.06990e+04 2.86004e+05 3.03242e+02 -3.92520e+01 Constr. rmsd 3.21918e-06 DD step 11569999 vol min/aver 0.320 load imb.: force 5.4% pme mesh/force 1.245 Step Time 11570000 23140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31490e+03 2.41280e+04 1.69443e+04 1.41006e+02 2.88954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36934e+04 -2.29646e+03 -1.48359e+05 6.14519e+02 -1.35316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50762e+04 -8.02403e+04 2.86140e+05 3.03220e+02 -1.84473e+02 Constr. rmsd 3.24172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11574999 vol min/aver 0.302! load imb.: force 5.2% pme mesh/force 1.237 Step Time 11575000 23150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24440e+03 2.40482e+04 1.69240e+04 1.53152e+02 2.78145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40259e+04 -2.01530e+03 -1.48389e+05 5.74229e+02 -1.35705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46143e+04 -8.10907e+04 2.86387e+05 3.00677e+02 -1.20339e+02 Constr. rmsd 3.21432e-06 DD step 11579999 vol min/aver 0.348 load imb.: force 5.2% pme mesh/force 1.210 Step Time 11580000 23160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45773e+03 2.38058e+04 1.69092e+04 1.76628e+02 2.92628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37995e+04 -2.69566e+03 -1.47439e+05 6.12538e+02 -1.35046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42962e+04 -8.07499e+04 2.86564e+05 2.98926e+02 -9.05500e+01 Constr. rmsd 3.12099e-06 DD step 11584999 vol min/aver 0.316 load imb.: force 8.1% pme mesh/force 1.194 Step Time 11585000 23170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48099e+03 2.41414e+04 1.70128e+04 1.86563e+02 2.89432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37680e+04 -2.16347e+03 -1.48892e+05 6.11607e+02 -1.35496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59185e+04 -7.95774e+04 2.86633e+05 3.07857e+02 1.98067e+02 Constr. rmsd 3.16399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11589999 vol min/aver 0.330! load imb.: force 5.4% pme mesh/force 1.217 Step Time 11590000 23180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39890e+03 2.38439e+04 1.68645e+04 1.87149e+02 2.79324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38539e+04 -1.88216e+03 -1.48218e+05 5.58936e+02 -1.35307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58417e+04 -7.94658e+04 2.86569e+05 3.07434e+02 -2.93179e+02 Constr. rmsd 3.23043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11594999 vol min/aver 0.304! load imb.: force 5.6% pme mesh/force 1.248 Step Time 11595000 23190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41401e+03 2.39839e+04 1.69416e+04 1.42892e+02 2.81591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35091e+04 -2.07661e+03 -1.49236e+05 5.79841e+02 -1.35944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46336e+04 -8.13101e+04 2.87111e+05 3.00783e+02 -1.64984e+01 Constr. rmsd 3.06858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11599999 vol min/aver 0.288! load imb.: force 7.2% pme mesh/force 1.219 Step Time 11600000 23200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31884e+03 2.37438e+04 1.70030e+04 1.78648e+02 2.86692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38912e+04 -2.51385e+03 -1.48503e+05 5.54495e+02 -1.36243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49845e+04 -8.12581e+04 2.87208e+05 3.02715e+02 6.48843e+01 Constr. rmsd 3.29211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11604999 vol min/aver 0.301! load imb.: force 6.9% pme mesh/force 1.210 Step Time 11605000 23210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48093e+03 2.37660e+04 1.70452e+04 1.51442e+02 2.89780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37553e+04 -2.43744e+03 -1.48384e+05 5.50468e+02 -1.35685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53332e+04 -8.03521e+04 2.87666e+05 3.04635e+02 7.94552e+02 Constr. rmsd 3.13786e-06 DD step 11609999 vol min/aver 0.302 load imb.: force 5.3% pme mesh/force 1.230 Step Time 11610000 23220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35319e+03 2.41126e+04 1.69218e+04 1.73648e+02 2.81059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40750e+04 -2.52024e+03 -1.48173e+05 5.62606e+02 -1.35834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53307e+04 -8.05028e+04 2.87620e+05 3.04621e+02 -3.32863e+02 Constr. rmsd 3.12725e-06 DD step 11614999 vol min/aver 0.315 load imb.: force 5.5% pme mesh/force 1.207 Step Time 11615000 23230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38519e+03 2.36227e+04 1.68454e+04 1.80349e+02 2.83037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39615e+04 -2.16097e+03 -1.49092e+05 5.52838e+02 -1.36797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48733e+04 -8.19240e+04 2.87722e+05 3.02103e+02 -6.54007e+01 Constr. rmsd 3.11069e-06 DD step 11619999 vol min/aver 0.311 load imb.: force 5.8% pme mesh/force 1.217 Step Time 11620000 23240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24564e+03 2.37246e+04 1.69379e+04 1.52662e+02 2.85873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34722e+04 -2.38003e+03 -1.48321e+05 5.43268e+02 -1.35711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55913e+04 -8.01194e+04 2.87835e+05 3.06056e+02 1.77170e+02 Constr. rmsd 3.15966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11624999 vol min/aver 0.294! load imb.: force 8.0% pme mesh/force 1.177 Step Time 11625000 23250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57018e+03 2.40329e+04 1.69234e+04 1.83116e+02 2.81346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37298e+04 -1.69726e+03 -1.49456e+05 5.42380e+02 -1.35818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48671e+04 -8.09506e+04 2.88040e+05 3.02069e+02 -1.28667e+02 Constr. rmsd 3.07968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11629999 vol min/aver 0.315! load imb.: force 6.5% pme mesh/force 1.181 Step Time 11630000 23260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35514e+03 2.38837e+04 1.69628e+04 1.17268e+02 2.78977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38432e+04 -2.34839e+03 -1.47879e+05 5.72964e+02 -1.35389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54152e+04 -7.99737e+04 2.88133e+05 3.05086e+02 -2.64149e+02 Constr. rmsd 3.10533e-06 DD step 11634999 vol min/aver 0.309 load imb.: force 6.4% pme mesh/force 1.208 Step Time 11635000 23270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32426e+03 2.42020e+04 1.68224e+04 1.51081e+02 2.77106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38967e+04 -2.64428e+03 -1.47775e+05 5.67430e+02 -1.35478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56775e+04 -7.98007e+04 2.88467e+05 3.06531e+02 -1.37235e+02 Constr. rmsd 3.27056e-06 DD step 11639999 vol min/aver 0.311 load imb.: force 5.5% pme mesh/force 1.202 Step Time 11640000 23280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46085e+03 2.38490e+04 1.69483e+04 1.89046e+02 2.80341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39175e+04 -2.74454e+03 -1.47743e+05 5.65832e+02 -1.35589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54520e+04 -8.01369e+04 2.88537e+05 3.05289e+02 -1.51095e+02 Constr. rmsd 3.33317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11644999 vol min/aver 0.324! load imb.: force 6.1% pme mesh/force 1.237 Step Time 11645000 23290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33743e+03 2.40017e+04 1.69817e+04 1.23881e+02 2.85468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40928e+04 -2.69598e+03 -1.47888e+05 5.54496e+02 -1.35823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48043e+04 -8.10190e+04 2.88787e+05 3.01723e+02 -5.86919e+01 Constr. rmsd 3.09015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11649999 vol min/aver 0.300! load imb.: force 7.0% pme mesh/force 1.219 Step Time 11650000 23300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39942e+03 2.41078e+04 1.69758e+04 2.11378e+02 2.81505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38932e+04 -3.04087e+03 -1.47228e+05 5.62209e+02 -1.35091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50939e+04 -7.99968e+04 2.88886e+05 3.03318e+02 -2.93059e+02 Constr. rmsd 3.12992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11654999 vol min/aver 0.296! load imb.: force 9.9% pme mesh/force 1.254 Step Time 11655000 23310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37907e+03 2.41584e+04 1.68929e+04 1.70489e+02 2.79870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38183e+04 -1.95536e+03 -1.48911e+05 5.46616e+02 -1.35738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48112e+04 -8.09269e+04 2.88902e+05 3.01761e+02 2.65378e+02 Constr. rmsd 3.15937e-06 DD step 11659999 vol min/aver 0.298 load imb.: force 6.5% pme mesh/force 1.202 Step Time 11660000 23320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29349e+03 2.40111e+04 1.69350e+04 1.46779e+02 2.95334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37338e+04 -2.67367e+03 -1.47376e+05 5.76795e+02 -1.34867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57545e+04 -7.91121e+04 2.89139e+05 3.06954e+02 -7.21279e+01 Constr. rmsd 3.29420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11664999 vol min/aver 0.292! load imb.: force 7.0% pme mesh/force 1.203 Step Time 11665000 23330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31579e+03 2.42213e+04 1.68924e+04 1.93059e+02 2.79165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38668e+04 -2.47453e+03 -1.48038e+05 5.75211e+02 -1.35390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56320e+04 -7.97576e+04 2.89342e+05 3.06280e+02 1.86075e+01 Constr. rmsd 3.43603e-06 DD step 11669999 vol min/aver 0.343 load imb.: force 8.1% pme mesh/force 1.257 Step Time 11670000 23340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49750e+03 2.38097e+04 1.69048e+04 2.05216e+02 2.80358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41620e+04 -2.18152e+03 -1.48505e+05 5.84674e+02 -1.36043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47464e+04 -8.12963e+04 2.89519e+05 3.01404e+02 -4.66220e+00 Constr. rmsd 3.12455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11674999 vol min/aver 0.347! load imb.: force 11.2% pme mesh/force 1.224 Step Time 11675000 23350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34635e+03 2.38567e+04 1.68353e+04 1.87272e+02 2.82045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38266e+04 -2.49426e+03 -1.48457e+05 5.63805e+02 -1.36168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45119e+04 -8.16563e+04 2.89720e+05 3.00113e+02 -4.27053e+02 Constr. rmsd 3.09272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11679999 vol min/aver 0.324! load imb.: force 8.7% pme mesh/force 1.218 Step Time 11680000 23360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31556e+03 2.40931e+04 1.70618e+04 1.90629e+02 2.83997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40015e+04 -3.05029e+03 -1.46294e+05 5.66987e+02 -1.34277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55059e+04 -7.87715e+04 2.89731e+05 3.05586e+02 4.32796e+02 Constr. rmsd 3.10994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11684999 vol min/aver 0.366! load imb.: force 7.8% pme mesh/force 1.187 Step Time 11685000 23370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31497e+03 2.38518e+04 1.69348e+04 1.65810e+02 2.81058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32989e+04 -1.94972e+03 -1.48644e+05 5.77169e+02 -1.35238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50046e+04 -8.02331e+04 2.89743e+05 3.02826e+02 -9.43831e+00 Constr. rmsd 3.09351e-06 DD step 11689999 vol min/aver 0.348 load imb.: force 6.5% pme mesh/force 1.175 Step Time 11690000 23380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30430e+03 2.37437e+04 1.68918e+04 1.73441e+02 2.78153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35538e+04 -1.85716e+03 -1.48765e+05 5.48132e+02 -1.35733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48513e+04 -8.08816e+04 2.90076e+05 3.01982e+02 1.49628e+01 Constr. rmsd 3.17302e-06 DD step 11694999 vol min/aver 0.373 load imb.: force 9.2% pme mesh/force 1.213 Step Time 11695000 23390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44149e+03 2.37541e+04 1.69497e+04 1.85292e+02 2.85983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34083e+04 -1.99539e+03 -1.48971e+05 5.74692e+02 -1.35610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45971e+04 -8.10129e+04 2.90167e+05 3.00582e+02 -4.53834e+02 Constr. rmsd 3.26774e-06 DD step 11699999 vol min/aver 0.414 load imb.: force 9.8% pme mesh/force 1.252 Step Time 11700000 23400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36999e+03 2.38923e+04 1.68626e+04 1.58046e+02 2.78698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38097e+04 -2.17674e+03 -1.48307e+05 5.69670e+02 -1.35654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52446e+04 -8.04096e+04 2.90338e+05 3.04147e+02 3.50312e+02 Constr. rmsd 3.19250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11704999 vol min/aver 0.324! load imb.: force 4.8% pme mesh/force 1.224 Step Time 11705000 23410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46404e+03 2.40744e+04 1.70166e+04 1.51210e+02 2.78362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34809e+04 -2.05927e+03 -1.49026e+05 6.10334e+02 -1.35466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50700e+04 -8.03959e+04 2.90770e+05 3.03186e+02 4.90546e+02 Constr. rmsd 3.12938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11709999 vol min/aver 0.323! load imb.: force 10.5% pme mesh/force 1.221 Step Time 11710000 23420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49852e+03 2.38598e+04 1.68091e+04 1.73337e+02 2.80579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37013e+04 -2.59828e+03 -1.48334e+05 5.78069e+02 -1.35909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51649e+04 -8.07443e+04 2.90835e+05 3.03708e+02 2.66605e+02 Constr. rmsd 3.07119e-06 DD step 11714999 vol min/aver 0.306 load imb.: force 9.4% pme mesh/force 1.197 Step Time 11715000 23430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48669e+03 2.38296e+04 1.70392e+04 1.83147e+02 2.84496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41313e+04 -1.85635e+03 -1.49131e+05 6.15203e+02 -1.36120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47884e+04 -8.13320e+04 2.90842e+05 3.01636e+02 -1.48094e+02 Constr. rmsd 3.22044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11719999 vol min/aver 0.316! load imb.: force 11.0% pme mesh/force 1.235 Step Time 11720000 23440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28644e+03 2.36793e+04 1.68128e+04 1.56038e+02 2.76135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38777e+04 -2.50068e+03 -1.48574e+05 5.80759e+02 -1.36675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47530e+04 -8.19225e+04 2.91066e+05 3.01440e+02 -3.35338e+02 Constr. rmsd 3.20985e-06 DD step 11724999 vol min/aver 0.381 load imb.: force 7.8% pme mesh/force 1.236 Step Time 11725000 23450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32225e+03 2.39073e+04 1.68353e+04 1.69349e+02 2.90023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32904e+04 -1.86651e+03 -1.48932e+05 5.97085e+02 -1.35357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52541e+04 -8.01031e+04 2.91141e+05 3.04199e+02 -2.73409e+02 Constr. rmsd 3.34076e-06 DD step 11729999 vol min/aver 0.373 load imb.: force 5.5% pme mesh/force 1.281 Step Time 11730000 23460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58356e+03 2.39593e+04 1.68613e+04 1.83477e+02 2.79852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34946e+04 -2.57760e+03 -1.48700e+05 5.91815e+02 -1.35794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52288e+04 -8.05656e+04 2.91544e+05 3.04060e+02 -9.13486e+00 Constr. rmsd 3.24761e-06 DD step 11734999 vol min/aver 0.354 load imb.: force 11.1% pme mesh/force 1.210 Step Time 11735000 23470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45733e+03 2.40990e+04 1.68986e+04 1.76421e+02 2.80611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36107e+04 -2.88277e+03 -1.47502e+05 5.78918e+02 -1.34979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45614e+04 -8.04180e+04 2.91605e+05 3.00386e+02 -4.39312e+02 Constr. rmsd 3.28439e-06 DD step 11739999 vol min/aver 0.329 load imb.: force 7.6% pme mesh/force 1.238 Step Time 11740000 23480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19320e+03 2.36714e+04 1.68897e+04 1.59518e+02 2.81911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30464e+04 -2.74763e+03 -1.48896e+05 5.90805e+02 -1.36367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45377e+04 -8.18290e+04 2.91697e+05 3.00255e+02 -2.05925e+02 Constr. rmsd 3.18049e-06 DD step 11744999 vol min/aver 0.360 load imb.: force 8.6% pme mesh/force 1.272 Step Time 11745000 23490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54518e+03 2.37256e+04 1.67814e+04 1.98295e+02 2.86096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37265e+04 -2.36572e+03 -1.48211e+05 5.60734e+02 -1.35631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55078e+04 -8.01233e+04 2.91794e+05 3.05596e+02 -2.26533e+02 Constr. rmsd 3.19179e-06 DD step 11749999 vol min/aver 0.352 load imb.: force 7.5% pme mesh/force 1.189 Step Time 11750000 23500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33453e+03 2.41738e+04 1.68725e+04 1.67802e+02 2.80486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36404e+04 -1.88665e+03 -1.49585e+05 5.94654e+02 -1.36164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54456e+04 -8.07183e+04 2.92279e+05 3.05254e+02 -1.00443e+02 Constr. rmsd 3.18972e-06 DD step 11754999 vol min/aver 0.321 load imb.: force 6.0% pme mesh/force 1.234 Step Time 11755000 23510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32152e+03 2.36602e+04 1.67283e+04 1.96317e+02 2.78342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34268e+04 -2.61455e+03 -1.48787e+05 5.83146e+02 -1.36555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52926e+04 -8.12626e+04 2.92382e+05 3.04411e+02 -8.45770e+01 Constr. rmsd 3.14072e-06 DD step 11759999 vol min/aver 0.374 load imb.: force 6.9% pme mesh/force 1.172 Step Time 11760000 23520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49686e+03 2.37605e+04 1.66576e+04 1.94542e+02 2.84460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35591e+04 -2.04611e+03 -1.49121e+05 5.88530e+02 -1.36184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53274e+04 -8.08562e+04 2.92649e+05 3.04603e+02 2.98024e+02 Constr. rmsd 3.15232e-06 DD step 11764999 vol min/aver 0.324 load imb.: force 6.1% pme mesh/force 1.178 Step Time 11765000 23530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47111e+03 2.43399e+04 1.67514e+04 1.64642e+02 2.84754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35933e+04 -2.29167e+03 -1.48377e+05 5.77217e+02 -1.35111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55087e+04 -7.96019e+04 2.92403e+05 3.05601e+02 1.26733e+02 Constr. rmsd 3.08987e-06 DD step 11769999 vol min/aver 0.317 load imb.: force 6.0% pme mesh/force 1.205 Step Time 11770000 23540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46054e+03 2.38977e+04 1.68165e+04 1.73310e+02 2.85252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37294e+04 -2.81520e+03 -1.48411e+05 5.59497e+02 -1.36195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46825e+04 -8.15129e+04 2.92637e+05 3.01052e+02 -3.96928e+02 Constr. rmsd 3.14462e-06 DD step 11774999 vol min/aver 0.305 load imb.: force 12.1% pme mesh/force 1.220 Step Time 11775000 23550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33311e+03 2.38556e+04 1.67868e+04 1.56195e+02 2.83292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39021e+04 -2.54426e+03 -1.48381e+05 6.29897e+02 -1.36233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50111e+04 -8.12214e+04 2.92949e+05 3.02862e+02 -1.03201e+02 Constr. rmsd 3.20642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11779999 vol min/aver 0.286! load imb.: force 5.6% pme mesh/force 1.234 Step Time 11780000 23560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37650e+03 2.38854e+04 1.68207e+04 1.67981e+02 2.79447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37722e+04 -2.53962e+03 -1.48354e+05 5.74294e+02 -1.36046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47566e+04 -8.12898e+04 2.92955e+05 3.01460e+02 -5.57762e+01 Constr. rmsd 3.18098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11784999 vol min/aver 0.298! load imb.: force 6.6% pme mesh/force 1.203 Step Time 11785000 23570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27567e+03 2.40725e+04 1.68195e+04 1.62947e+02 2.83671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38347e+04 -2.39600e+03 -1.47945e+05 5.81240e+02 -1.35428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55969e+04 -7.98306e+04 2.93147e+05 3.06087e+02 1.97519e+02 Constr. rmsd 3.30314e-06 DD step 11789999 vol min/aver 0.374 load imb.: force 8.1% pme mesh/force 1.217 Step Time 11790000 23580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28361e+03 2.37299e+04 1.68317e+04 1.78089e+02 2.93147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35333e+04 -3.13950e+03 -1.47644e+05 6.07098e+02 -1.35755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53637e+04 -8.03909e+04 2.93367e+05 3.04803e+02 1.21074e+02 Constr. rmsd 3.31339e-06 DD step 11794999 vol min/aver 0.303 load imb.: force 6.2% pme mesh/force 1.226 Step Time 11795000 23590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46864e+03 2.40121e+04 1.66747e+04 2.00326e+02 2.84957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36077e+04 -2.63097e+03 -1.47887e+05 6.08471e+02 -1.35311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42910e+04 -8.10205e+04 2.93590e+05 2.98897e+02 1.03719e+02 Constr. rmsd 3.21284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11799999 vol min/aver 0.288! load imb.: force 6.2% pme mesh/force 1.230 Step Time 11800000 23600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34343e+03 2.39144e+04 1.69760e+04 2.13047e+02 2.89474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39159e+04 -2.94022e+03 -1.46927e+05 6.25276e+02 -1.34817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48549e+04 -7.99617e+04 2.93513e+05 3.02001e+02 5.12683e+02 Constr. rmsd 3.15205e-06 DD step 11804999 vol min/aver 0.385 load imb.: force 6.1% pme mesh/force 1.229 Step Time 11805000 23610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22516e+03 2.37757e+04 1.66668e+04 1.72263e+02 2.79861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37301e+04 -1.53503e+03 -1.49690e+05 5.96847e+02 -1.36719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40792e+04 -8.26400e+04 2.93688e+05 2.97731e+02 -4.39590e+02 Constr. rmsd 3.04413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11809999 vol min/aver 0.336! load imb.: force 6.2% pme mesh/force 1.254 Step Time 11810000 23620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22939e+03 2.34719e+04 1.68918e+04 1.57388e+02 2.77537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36517e+04 -2.31218e+03 -1.49063e+05 5.79776e+02 -1.36921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55456e+04 -8.13755e+04 2.93981e+05 3.05804e+02 -2.10781e+02 Constr. rmsd 3.29341e-06 DD step 11814999 vol min/aver 0.344 load imb.: force 6.8% pme mesh/force 1.205 Step Time 11815000 23630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41878e+03 2.38791e+04 1.69897e+04 1.47501e+02 2.76272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35755e+04 -2.13179e+03 -1.48809e+05 6.20055e+02 -1.35698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44694e+04 -8.12288e+04 2.94245e+05 2.99879e+02 -7.45065e+02 Constr. rmsd 3.25424e-06 DD step 11819999 vol min/aver 0.353 load imb.: force 6.4% pme mesh/force 1.221 Step Time 11820000 23640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53611e+03 2.40064e+04 1.67542e+04 1.56097e+02 2.70641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39185e+04 -2.73525e+03 -1.47762e+05 5.97675e+02 -1.35659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51056e+04 -8.05538e+04 2.94144e+05 3.03382e+02 -4.32473e+02 Constr. rmsd 3.16108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11824999 vol min/aver 0.325! load imb.: force 6.2% pme mesh/force 1.242 Step Time 11825000 23650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25927e+03 2.40296e+04 1.68289e+04 2.28618e+02 2.85300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34134e+04 -2.34465e+03 -1.48680e+05 5.39653e+02 -1.35699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50365e+04 -8.06623e+04 2.94425e+05 3.03001e+02 1.75012e+02 Constr. rmsd 3.30083e-06 DD step 11829999 vol min/aver 0.337 load imb.: force 5.3% pme mesh/force 1.237 Step Time 11830000 23660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36210e+03 2.37132e+04 1.67926e+04 1.61235e+02 2.82001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33397e+04 -2.29693e+03 -1.49287e+05 5.87512e+02 -1.36487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45813e+04 -8.19052e+04 2.94649e+05 3.00495e+02 3.05683e+01 Constr. rmsd 3.10268e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11834999 vol min/aver 0.285! load imb.: force 6.3% pme mesh/force 1.210 Step Time 11835000 23670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33313e+03 2.45735e+04 1.68090e+04 1.43962e+02 2.84926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33255e+04 -1.62067e+03 -1.48724e+05 6.09445e+02 -1.34352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58702e+04 -7.84816e+04 2.94819e+05 3.07591e+02 7.12364e+01 Constr. rmsd 3.21474e-06 DD step 11839999 vol min/aver 0.325 load imb.: force 5.6% pme mesh/force 1.247 Step Time 11840000 23680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29259e+03 2.41401e+04 1.68928e+04 1.55077e+02 2.75443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36105e+04 -2.01881e+03 -1.47825e+05 5.73183e+02 -1.34646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52651e+04 -7.93813e+04 2.94935e+05 3.04260e+02 3.38974e+01 Constr. rmsd 3.21981e-06 DD step 11844999 vol min/aver 0.346 load imb.: force 7.1% pme mesh/force 1.201 Step Time 11845000 23690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39101e+03 2.40106e+04 1.69989e+04 1.90969e+02 2.84369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36663e+04 -1.90427e+03 -1.48180e+05 5.70499e+02 -1.34745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51481e+04 -7.95967e+04 2.95334e+05 3.03616e+02 2.56561e+02 Constr. rmsd 3.07709e-06 DD step 11849999 vol min/aver 0.356 load imb.: force 5.8% pme mesh/force 1.184 Step Time 11850000 23700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26620e+03 2.39667e+04 1.69010e+04 1.48681e+02 2.77649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37477e+04 -1.79386e+03 -1.48703e+05 5.96724e+02 -1.35589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53672e+04 -8.02219e+04 2.95363e+05 3.04822e+02 6.61352e+02 Constr. rmsd 3.23936e-06 DD step 11854999 vol min/aver 0.352 load imb.: force 7.2% pme mesh/force 1.189 Step Time 11855000 23710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67655e+03 2.41270e+04 1.69563e+04 1.64448e+02 2.77809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35766e+04 -2.80123e+03 -1.47535e+05 5.83507e+02 -1.34627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52014e+04 -7.94257e+04 2.95683e+05 3.03909e+02 -3.64439e+02 Constr. rmsd 3.20103e-06 DD step 11859999 vol min/aver 0.330 load imb.: force 6.2% pme mesh/force 1.238 Step Time 11860000 23720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46497e+03 2.39402e+04 1.69295e+04 1.59520e+02 2.78170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37137e+04 -2.77068e+03 -1.48300e+05 6.28014e+02 -1.35880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49610e+04 -8.09194e+04 2.95830e+05 3.02586e+02 -3.44707e+02 Constr. rmsd 3.15615e-06 DD step 11864999 vol min/aver 0.340 load imb.: force 7.5% pme mesh/force 1.249 Step Time 11865000 23730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33340e+03 2.34722e+04 1.71645e+04 1.86635e+02 2.88032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38496e+04 -2.54771e+03 -1.48160e+05 5.83239e+02 -1.35937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50427e+04 -8.08946e+04 2.95975e+05 3.03036e+02 2.19908e+02 Constr. rmsd 3.14390e-06 DD step 11869999 vol min/aver 0.368 load imb.: force 8.7% pme mesh/force 1.255 Step Time 11870000 23740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44030e+03 2.37099e+04 1.69953e+04 1.73253e+02 2.99795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33944e+04 -2.35812e+03 -1.48766e+05 5.79388e+02 -1.35623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47144e+04 -8.09084e+04 2.96085e+05 3.01228e+02 7.23772e+02 Constr. rmsd 3.17734e-06 DD step 11874999 vol min/aver 0.354 load imb.: force 6.9% pme mesh/force 1.219 Step Time 11875000 23750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38742e+03 2.42691e+04 1.69556e+04 1.48427e+02 2.89853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35577e+04 -2.27133e+03 -1.47964e+05 5.59992e+02 -1.34574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50986e+04 -7.94751e+04 2.96177e+05 3.03344e+02 1.85137e+02 Constr. rmsd 3.22096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11879999 vol min/aver 0.309! load imb.: force 7.1% pme mesh/force 1.232 Step Time 11880000 23760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47466e+03 2.40897e+04 1.69071e+04 1.75644e+02 2.81155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38567e+04 -2.04918e+03 -1.48285e+05 5.91438e+02 -1.35141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54761e+04 -7.96646e+04 2.96378e+05 3.05422e+02 7.38871e+01 Constr. rmsd 3.31047e-06 DD step 11884999 vol min/aver 0.313 load imb.: force 7.8% pme mesh/force 1.254 Step Time 11885000 23770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55527e+03 2.39007e+04 1.67000e+04 1.80858e+02 2.86777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32960e+04 -2.11187e+03 -1.48132e+05 5.62455e+02 -1.34773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49627e+04 -7.98101e+04 2.96268e+05 3.02595e+02 -5.07197e+01 Constr. rmsd 3.07696e-06 DD step 11889999 vol min/aver 0.358 load imb.: force 9.2% pme mesh/force 1.250 Step Time 11890000 23780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37185e+03 2.38377e+04 1.69053e+04 1.99239e+02 2.80934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38985e+04 -2.32455e+03 -1.48751e+05 5.82901e+02 -1.36268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52894e+04 -8.09785e+04 2.96691e+05 3.04394e+02 -3.37964e+02 Constr. rmsd 3.09377e-06 DD step 11894999 vol min/aver 0.354 load imb.: force 5.7% pme mesh/force 1.272 Step Time 11895000 23790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52501e+03 2.43910e+04 1.67893e+04 1.71089e+02 2.70635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36304e+04 -2.67913e+03 -1.48748e+05 5.84132e+02 -1.35890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47342e+04 -8.11562e+04 2.96938e+05 3.01337e+02 -5.69718e+02 Constr. rmsd 3.06032e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 11899999 vol min/aver 0.342! load imb.: force 5.6% pme mesh/force 1.217 Step Time 11900000 23800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43286e+03 2.40615e+04 1.68429e+04 1.72541e+02 2.84346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34753e+04 -1.56535e+03 -1.49200e+05 5.79551e+02 -1.35308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53551e+04 -7.99525e+04 2.96993e+05 3.04755e+02 2.27682e+02 Constr. rmsd 3.08721e-06 DD step 11904999 vol min/aver 0.408 load imb.: force 4.8% pme mesh/force 1.202 Step Time 11905000 23810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44120e+03 2.39249e+04 1.69395e+04 1.67094e+02 2.78752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41899e+04 -2.16673e+03 -1.48302e+05 6.01646e+02 -1.35797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50962e+04 -8.07006e+04 2.97026e+05 3.03330e+02 -4.51302e+02 Constr. rmsd 3.08411e-06 DD step 11909999 vol min/aver 0.357 load imb.: force 5.3% pme mesh/force 1.231 Step Time 11910000 23820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19447e+03 2.39117e+04 1.67966e+04 1.72446e+02 2.76332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40109e+04 -2.12223e+03 -1.48529e+05 5.47877e+02 -1.36275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49618e+04 -8.13137e+04 2.97320e+05 3.02590e+02 -2.22683e+01 Constr. rmsd 3.34517e-06 DD step 11914999 vol min/aver 0.331 load imb.: force 4.4% pme mesh/force 1.218 Step Time 11915000 23830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31295e+03 2.38344e+04 1.67559e+04 1.67426e+02 2.83605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37411e+04 -2.00512e+03 -1.48882e+05 5.95656e+02 -1.36126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48255e+04 -8.13002e+04 2.97406e+05 3.01840e+02 -2.00592e+02 Constr. rmsd 3.25794e-06 DD step 11919999 vol min/aver 0.399 load imb.: force 6.7% pme mesh/force 1.198 Step Time 11920000 23840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42233e+03 2.42551e+04 1.69552e+04 1.42772e+02 2.93086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35166e+04 -1.96435e+03 -1.48819e+05 5.48875e+02 -1.35045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54703e+04 -7.95745e+04 2.97527e+05 3.05390e+02 4.75916e+02 Constr. rmsd 3.10914e-06 DD step 11924999 vol min/aver 0.335 load imb.: force 7.8% pme mesh/force 1.196 Step Time 11925000 23850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55621e+03 2.41342e+04 1.67035e+04 1.52155e+02 2.80307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36757e+04 -1.79224e+03 -1.48867e+05 5.68047e+02 -1.35418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52873e+04 -8.01303e+04 2.97812e+05 3.04382e+02 2.03110e+02 Constr. rmsd 3.16221e-06 DD step 11929999 vol min/aver 0.373 load imb.: force 5.1% pme mesh/force 1.283 Step Time 11930000 23860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39723e+03 2.38698e+04 1.69232e+04 1.27195e+02 2.82883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36529e+04 -2.39332e+03 -1.48827e+05 5.67303e+02 -1.36160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49468e+04 -8.12132e+04 2.98013e+05 3.02508e+02 -6.92864e+01 Constr. rmsd 3.08022e-06 DD step 11934999 vol min/aver 0.333 load imb.: force 5.6% pme mesh/force 1.232 Step Time 11935000 23870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43302e+03 2.41022e+04 1.70240e+04 1.69354e+02 2.80443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36590e+04 -2.12638e+03 -1.48748e+05 6.17937e+02 -1.35383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54361e+04 -7.99464e+04 2.98161e+05 3.05201e+02 -5.80768e+00 Constr. rmsd 3.13838e-06 DD step 11939999 vol min/aver 0.319 load imb.: force 6.9% pme mesh/force 1.222 Step Time 11940000 23880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30946e+03 2.41420e+04 1.68790e+04 1.95941e+02 2.78157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35731e+04 -2.55736e+03 -1.48107e+05 6.55795e+02 -1.35274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48342e+04 -8.04398e+04 2.98174e+05 3.01888e+02 -6.25966e+02 Constr. rmsd 3.13289e-06 DD step 11944999 vol min/aver 0.298 load imb.: force 7.5% pme mesh/force 1.242 Step Time 11945000 23890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24910e+03 2.38442e+04 1.70080e+04 1.57797e+02 2.88833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33825e+04 -2.39324e+03 -1.48523e+05 5.48114e+02 -1.35603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56252e+04 -7.99779e+04 2.98427e+05 3.06243e+02 1.11844e+02 Constr. rmsd 3.17935e-06 DD step 11949999 vol min/aver 0.308 load imb.: force 17.7% pme mesh/force 1.132 Step Time 11950000 23900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40420e+03 2.40214e+04 1.70344e+04 2.10110e+02 2.76076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40476e+04 -2.39539e+03 -1.48809e+05 5.92924e+02 -1.36229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42936e+04 -8.19350e+04 2.98576e+05 2.98911e+02 -1.51790e+02 Constr. rmsd 3.10937e-06 DD step 11954999 vol min/aver 0.392 load imb.: force 7.4% pme mesh/force 1.241 Step Time 11955000 23910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31378e+03 2.34058e+04 1.71215e+04 1.72758e+02 2.82248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38187e+04 -1.78372e+03 -1.48963e+05 5.79912e+02 -1.36149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51140e+04 -8.10353e+04 2.98963e+05 3.03428e+02 1.38246e+02 Constr. rmsd 3.28342e-06 DD step 11959999 vol min/aver 0.339 load imb.: force 8.0% pme mesh/force 1.230 Step Time 11960000 23920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26690e+03 2.45052e+04 1.70782e+04 1.47582e+02 2.78402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40088e+04 -2.59756e+03 -1.48282e+05 5.71970e+02 -1.35534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42399e+04 -8.12945e+04 2.99148e+05 2.98616e+02 -2.76345e+02 Constr. rmsd 3.19078e-06 DD step 11964999 vol min/aver 0.356 load imb.: force 8.1% pme mesh/force 1.193 Step Time 11965000 23930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17584e+03 2.34656e+04 1.68639e+04 1.52970e+02 2.79061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36373e+04 -2.22951e+03 -1.48745e+05 5.42388e+02 -1.36620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50510e+04 -8.15692e+04 2.99255e+05 3.03081e+02 -1.08401e+02 Constr. rmsd 3.10273e-06 DD step 11969999 vol min/aver 0.336 load imb.: force 7.4% pme mesh/force 1.182 Step Time 11970000 23940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29154e+03 2.40842e+04 1.68816e+04 2.07473e+02 2.74784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40099e+04 -2.08056e+03 -1.48618e+05 5.97062e+02 -1.35899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46705e+04 -8.12283e+04 2.99525e+05 3.00987e+02 8.96812e+01 Constr. rmsd 3.03223e-06 DD step 11974999 vol min/aver 0.347 load imb.: force 7.9% pme mesh/force 1.229 Step Time 11975000 23950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48516e+03 2.42274e+04 1.70025e+04 1.80190e+02 2.89820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38057e+04 -3.00397e+03 -1.47089e+05 5.30042e+02 -1.34575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54579e+04 -7.91169e+04 2.99478e+05 3.05322e+02 -1.69909e+01 Constr. rmsd 3.15901e-06 DD step 11979999 vol min/aver 0.384 load imb.: force 9.0% pme mesh/force 1.199 Step Time 11980000 23960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37529e+03 2.45282e+04 1.69355e+04 1.91102e+02 2.73267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40323e+04 -2.30004e+03 -1.48110e+05 5.62269e+02 -1.35118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53329e+04 -7.97847e+04 2.99617e+05 3.04633e+02 -1.80756e+02 Constr. rmsd 3.27267e-06 DD step 11984999 vol min/aver 0.366 load imb.: force 5.9% pme mesh/force 1.214 Step Time 11985000 23970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43458e+03 2.36597e+04 1.70462e+04 1.52740e+02 2.87199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39041e+04 -2.04059e+03 -1.48294e+05 5.68667e+02 -1.35505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53993e+04 -8.01059e+04 2.99720e+05 3.04999e+02 4.70646e+02 Constr. rmsd 3.25473e-06 DD step 11989999 vol min/aver 0.314 load imb.: force 7.7% pme mesh/force 1.169 Step Time 11990000 23980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26985e+03 2.38543e+04 1.71854e+04 1.73755e+02 2.80202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40950e+04 -2.52436e+03 -1.47339e+05 5.65377e+02 -1.35108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56311e+04 -7.94766e+04 2.99641e+05 3.06275e+02 1.34122e+02 Constr. rmsd 3.22553e-06 DD step 11994999 vol min/aver 0.334 load imb.: force 9.1% pme mesh/force 1.202 Step Time 11995000 23990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22095e+03 2.42596e+04 1.69079e+04 1.43454e+02 2.91330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35931e+04 -2.22575e+03 -1.48469e+05 5.73680e+02 -1.35269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63824e+04 -7.88864e+04 3.00184e+05 3.10411e+02 6.63185e+02 Constr. rmsd 3.25635e-06 DD step 11999999 vol min/aver 0.299 load imb.: force 13.0% pme mesh/force 1.270 Step Time 12000000 24000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56508e+03 2.42170e+04 1.70986e+04 1.21586e+02 2.73420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41474e+04 -2.27231e+03 -1.47930e+05 5.61189e+02 -1.35053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53304e+04 -7.97221e+04 3.00283e+05 3.04620e+02 5.91898e+01 Constr. rmsd 3.15572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12004999 vol min/aver 0.307! load imb.: force 8.4% pme mesh/force 1.273 Step Time 12005000 24010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22149e+03 2.41507e+04 1.71518e+04 1.67254e+02 2.84357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43820e+04 -2.75670e+03 -1.47019e+05 6.45658e+02 -1.34977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51971e+04 -7.97801e+04 3.00409e+05 3.03886e+02 2.88420e+02 Constr. rmsd 3.26266e-06 DD step 12009999 vol min/aver 0.325 load imb.: force 6.3% pme mesh/force 1.263 Step Time 12010000 24020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46135e+03 2.42118e+04 1.70026e+04 1.98380e+02 2.80469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43506e+04 -3.02349e+03 -1.47580e+05 6.00469e+02 -1.35675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51462e+04 -8.05289e+04 3.00619e+05 3.03605e+02 -1.63433e+02 Constr. rmsd 3.12446e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12014999 vol min/aver 0.333! load imb.: force 10.2% pme mesh/force 1.198 Step Time 12015000 24030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37433e+03 2.40336e+04 1.70206e+04 1.78125e+02 2.83051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40134e+04 -2.61906e+03 -1.48579e+05 5.75710e+02 -1.36198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48764e+04 -8.13219e+04 3.00860e+05 3.02120e+02 -1.15807e+02 Constr. rmsd 3.31956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12019999 vol min/aver 0.300! load imb.: force 5.5% pme mesh/force 1.211 Step Time 12020000 24040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38955e+03 2.40563e+04 1.68617e+04 1.75214e+02 2.80395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38282e+04 -2.46743e+03 -1.48295e+05 5.81213e+02 -1.35722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46217e+04 -8.11006e+04 3.00926e+05 3.00718e+02 1.25663e+02 Constr. rmsd 3.29512e-06 DD step 12024999 vol min/aver 0.331 load imb.: force 7.0% pme mesh/force 1.198 Step Time 12025000 24050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42330e+03 2.40223e+04 1.70075e+04 1.84809e+02 2.85321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40643e+04 -2.51715e+03 -1.48105e+05 5.62643e+02 -1.35633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46426e+04 -8.09902e+04 3.01071e+05 3.00833e+02 -1.77720e+02 Constr. rmsd 3.23268e-06 DD step 12029999 vol min/aver 0.389 load imb.: force 5.7% pme mesh/force 1.237 Step Time 12030000 24060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45991e+03 2.42075e+04 1.70743e+04 1.73371e+02 2.82985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39351e+04 -2.81476e+03 -1.48004e+05 5.69985e+02 -1.35439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46490e+04 -8.07898e+04 3.01081e+05 3.00868e+02 -2.17651e+02 Constr. rmsd 3.23633e-06 DD step 12034999 vol min/aver 0.352 load imb.: force 7.9% pme mesh/force 1.214 Step Time 12035000 24070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50802e+03 2.39796e+04 1.70754e+04 1.41372e+02 2.80354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37722e+04 -2.40190e+03 -1.48079e+05 5.63220e+02 -1.35182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51842e+04 -7.99974e+04 3.01266e+05 3.03814e+02 -7.74930e+01 Constr. rmsd 3.07580e-06 DD step 12039999 vol min/aver 0.385 load imb.: force 6.9% pme mesh/force 1.225 Step Time 12040000 24080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38316e+03 2.38699e+04 1.69339e+04 1.63226e+02 2.92336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35321e+04 -2.22168e+03 -1.48143e+05 5.44936e+02 -1.35078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52394e+04 -7.98386e+04 3.01577e+05 3.04118e+02 6.31641e+02 Constr. rmsd 3.21582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12044999 vol min/aver 0.376! load imb.: force 6.8% pme mesh/force 1.191 Step Time 12045000 24090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30064e+03 2.47284e+04 1.68514e+04 1.38359e+02 2.82795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38115e+04 -2.74693e+03 -1.48311e+05 5.68735e+02 -1.35454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48880e+04 -8.05659e+04 3.01771e+05 3.02184e+02 -4.76558e+02 Constr. rmsd 3.18659e-06 DD step 12049999 vol min/aver 0.374 load imb.: force 5.3% pme mesh/force 1.247 Step Time 12050000 24100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53829e+03 2.39404e+04 1.70797e+04 1.77430e+02 2.92449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38393e+04 -2.81194e+03 -1.47342e+05 5.65377e+02 -1.34768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42494e+04 -8.05183e+04 3.01730e+05 2.98668e+02 -2.63049e+02 Constr. rmsd 3.27851e-06 DD step 12054999 vol min/aver 0.364 load imb.: force 4.4% pme mesh/force 1.200 Step Time 12055000 24110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40593e+03 2.37843e+04 1.69002e+04 1.63410e+02 2.87745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36175e+04 -3.15227e+03 -1.48570e+05 5.27088e+02 -1.36681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41468e+04 -8.25343e+04 3.02162e+05 2.98103e+02 6.65272e+01 Constr. rmsd 3.18972e-06 DD step 12059999 vol min/aver 0.380 load imb.: force 4.2% pme mesh/force 1.203 Step Time 12060000 24120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61291e+03 2.42065e+04 1.67336e+04 1.80437e+02 2.62160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37941e+04 -1.87297e+03 -1.50061e+05 5.81969e+02 -1.36791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44193e+04 -8.23718e+04 3.02455e+05 2.99604e+02 1.18389e+02 Constr. rmsd 3.01090e-06 DD step 12064999 vol min/aver 0.341 load imb.: force 5.0% pme mesh/force 1.250 Step Time 12065000 24130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41061e+03 2.40230e+04 1.69420e+04 2.02635e+02 2.81720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37284e+04 -2.27243e+03 -1.48367e+05 5.78304e+02 -1.35394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54899e+04 -7.99042e+04 3.02449e+05 3.05498e+02 1.21778e+02 Constr. rmsd 3.19847e-06 DD step 12069999 vol min/aver 0.321 load imb.: force 7.9% pme mesh/force 1.259 Step Time 12070000 24140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37586e+03 2.39061e+04 1.70304e+04 1.71925e+02 2.80000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42699e+04 -3.22662e+03 -1.47547e+05 6.06128e+02 -1.36153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54383e+04 -8.07144e+04 3.02538e+05 3.05214e+02 -1.97972e+01 Constr. rmsd 3.20604e-06 DD step 12074999 vol min/aver 0.351 load imb.: force 5.5% pme mesh/force 1.246 Step Time 12075000 24150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30812e+03 2.39522e+04 1.71059e+04 1.79724e+02 2.90211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41486e+04 -2.17772e+03 -1.47890e+05 5.64484e+02 -1.35204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56221e+04 -7.95823e+04 3.02743e+05 3.06225e+02 1.97089e+02 Constr. rmsd 3.13628e-06 DD step 12079999 vol min/aver 0.355 load imb.: force 7.6% pme mesh/force 1.203 Step Time 12080000 24160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29476e+03 2.36257e+04 1.68780e+04 1.93348e+02 2.77901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40585e+04 -1.77762e+03 -1.49381e+05 5.60047e+02 -1.36887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42175e+04 -8.26692e+04 3.02674e+05 2.98492e+02 2.13822e+02 Constr. rmsd 3.05865e-06 DD step 12084999 vol min/aver 0.318 load imb.: force 7.0% pme mesh/force 1.235 Step Time 12085000 24170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35712e+03 2.43431e+04 1.71252e+04 1.91159e+02 2.80462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41848e+04 -2.26027e+03 -1.47744e+05 5.88054e+02 -1.34780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56449e+04 -7.91347e+04 3.02672e+05 3.06351e+02 -2.73295e+02 Constr. rmsd 3.28528e-06 DD step 12089999 vol min/aver 0.342 load imb.: force 7.3% pme mesh/force 1.218 Step Time 12090000 24180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44485e+03 2.39345e+04 1.71340e+04 1.75175e+02 2.83836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39446e+04 -2.04090e+03 -1.49508e+05 6.06128e+02 -1.36360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53249e+04 -8.10352e+04 3.03137e+05 3.04589e+02 -1.11691e+02 Constr. rmsd 3.09992e-06 DD step 12094999 vol min/aver 0.393 load imb.: force 6.2% pme mesh/force 1.235 Step Time 12095000 24190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46251e+03 2.38253e+04 1.70920e+04 1.48042e+02 2.86470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38794e+04 -2.58709e+03 -1.47325e+05 5.51038e+02 -1.34848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46646e+04 -8.01834e+04 3.03102e+05 3.00954e+02 -5.10734e+02 Constr. rmsd 3.22596e-06 DD step 12099999 vol min/aver 0.365 load imb.: force 10.2% pme mesh/force 1.236 Step Time 12100000 24200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43792e+03 2.38474e+04 1.69981e+04 1.57832e+02 2.72343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40001e+04 -2.85174e+03 -1.47776e+05 5.83598e+02 -1.35880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44784e+04 -8.14012e+04 3.03217e+05 2.99929e+02 -6.19585e+02 Constr. rmsd 3.18822e-06 DD step 12104999 vol min/aver 0.426 load imb.: force 21.7% pme mesh/force 1.123 Step Time 12105000 24210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13140e+03 2.38029e+04 1.70767e+04 1.99824e+02 2.88985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39878e+04 -2.00859e+03 -1.48614e+05 5.79684e+02 -1.35930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44816e+04 -8.14486e+04 3.03502e+05 2.99947e+02 2.64735e+02 Constr. rmsd 3.14023e-06 DD step 12109999 vol min/aver 0.392 load imb.: force 5.0% pme mesh/force 1.213 Step Time 12110000 24220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17473e+03 2.39616e+04 1.69749e+04 1.60830e+02 2.83466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36511e+04 -2.96838e+03 -1.47865e+05 5.77735e+02 -1.35800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54583e+04 -8.03419e+04 3.03846e+05 3.05324e+02 -2.17535e+02 Constr. rmsd 3.23825e-06 DD step 12114999 vol min/aver 0.378 load imb.: force 6.9% pme mesh/force 1.238 Step Time 12115000 24230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54594e+03 2.38057e+04 1.69689e+04 1.71556e+02 2.79358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39973e+04 -3.74814e+03 -1.46992e+05 5.75506e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50363e+04 -8.08398e+04 3.04160e+05 3.03001e+02 -2.72900e+02 Constr. rmsd 3.33313e-06 DD step 12119999 vol min/aver 0.367 load imb.: force 8.6% pme mesh/force 1.282 Step Time 12120000 24240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35972e+03 2.38358e+04 1.67856e+04 1.63808e+02 2.88524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37310e+04 -2.84457e+03 -1.48456e+05 5.53266e+02 -1.36448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48230e+04 -8.16249e+04 3.04432e+05 3.01826e+02 3.13512e+02 Constr. rmsd 3.08566e-06 DD step 12124999 vol min/aver 0.384 load imb.: force 6.4% pme mesh/force 1.287 Step Time 12125000 24250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50077e+03 2.40309e+04 1.68573e+04 1.49644e+02 2.85044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37385e+04 -2.66694e+03 -1.47952e+05 5.66848e+02 -1.35402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50737e+04 -8.03281e+04 3.04123e+05 3.03206e+02 -2.08390e+02 Constr. rmsd 3.18295e-06 DD step 12129999 vol min/aver 0.378 load imb.: force 14.8% pme mesh/force 1.289 Step Time 12130000 24260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21061e+03 2.38079e+04 1.69915e+04 1.81393e+02 2.83976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37437e+04 -2.26584e+03 -1.49387e+05 5.79470e+02 -1.36786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51834e+04 -8.16030e+04 3.04629e+05 3.03810e+02 1.77295e+02 Constr. rmsd 3.04062e-06 DD step 12134999 vol min/aver 0.336 load imb.: force 4.9% pme mesh/force 1.242 Step Time 12135000 24270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36210e+03 2.42826e+04 1.71361e+04 1.63402e+02 2.71654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38550e+04 -2.36284e+03 -1.48511e+05 5.97285e+02 -1.35471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47199e+04 -8.07510e+04 3.04612e+05 3.01258e+02 -1.87714e+02 Constr. rmsd 3.14955e-06 DD step 12139999 vol min/aver 0.317 load imb.: force 6.0% pme mesh/force 1.216 Step Time 12140000 24280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41451e+03 2.42382e+04 1.69943e+04 1.65167e+02 2.86365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34666e+04 -2.90621e+03 -1.46921e+05 5.89877e+02 -1.34028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56741e+04 -7.83543e+04 3.04542e+05 3.06512e+02 -3.66020e+02 Constr. rmsd 3.21502e-06 DD step 12144999 vol min/aver 0.343 load imb.: force 8.7% pme mesh/force 1.215 Step Time 12145000 24290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24641e+03 2.43795e+04 1.68662e+04 1.69493e+02 2.69984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35808e+04 -2.73040e+03 -1.48249e+05 5.99117e+02 -1.35600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47514e+04 -8.08486e+04 3.04822e+05 3.01432e+02 -1.26242e+02 Constr. rmsd 3.15111e-06 DD step 12149999 vol min/aver 0.350 load imb.: force 9.8% pme mesh/force 1.203 Step Time 12150000 24300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23788e+03 2.37992e+04 1.68722e+04 1.90536e+02 2.91730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35255e+04 -1.77280e+03 -1.48902e+05 5.71670e+02 -1.35611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49908e+04 -8.06206e+04 3.04696e+05 3.02750e+02 -9.87817e+01 Constr. rmsd 3.19279e-06 DD step 12154999 vol min/aver 0.332 load imb.: force 6.2% pme mesh/force 1.226 Step Time 12155000 24310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32293e+03 2.39979e+04 1.70449e+04 1.82559e+02 2.76054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40559e+04 -2.38105e+03 -1.47495e+05 5.84705e+02 -1.35038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56824e+04 -7.93556e+04 3.05017e+05 3.06557e+02 2.31844e+02 Constr. rmsd 3.23153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12159999 vol min/aver 0.305! load imb.: force 6.0% pme mesh/force 1.204 Step Time 12160000 24320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30453e+03 2.42036e+04 1.69468e+04 1.70474e+02 2.79059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36500e+04 -2.44750e+03 -1.47143e+05 5.79371e+02 -1.34245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56993e+04 -7.85457e+04 3.05262e+05 3.06650e+02 1.31770e+02 Constr. rmsd 3.34624e-06 DD step 12164999 vol min/aver 0.345 load imb.: force 11.2% pme mesh/force 1.347 Step Time 12165000 24330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25697e+03 2.38437e+04 1.67065e+04 2.16887e+02 2.85712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35140e+04 -2.06288e+03 -1.48766e+05 5.55951e+02 -1.35906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50410e+04 -8.08645e+04 3.05469e+05 3.03026e+02 1.02128e+02 Constr. rmsd 3.11921e-06 DD step 12169999 vol min/aver 0.383 load imb.: force 7.4% pme mesh/force 1.202 Step Time 12170000 24340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38195e+03 2.38507e+04 1.67931e+04 1.47249e+02 2.87903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37263e+04 -2.21827e+03 -1.48684e+05 5.56873e+02 -1.36020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49775e+04 -8.10427e+04 3.05600e+05 3.02677e+02 3.91355e+02 Constr. rmsd 3.10182e-06 DD step 12174999 vol min/aver 0.357 load imb.: force 8.0% pme mesh/force 1.215 Step Time 12175000 24350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38481e+03 2.41679e+04 1.69827e+04 1.73253e+02 2.81772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38186e+04 -2.74993e+03 -1.47499e+05 5.70590e+02 -1.34971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52844e+04 -7.96865e+04 3.06002e+05 3.04367e+02 1.21269e+02 Constr. rmsd 3.15997e-06 DD step 12179999 vol min/aver 0.376 load imb.: force 6.9% pme mesh/force 1.250 Step Time 12180000 24360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24020e+03 2.37581e+04 1.70449e+04 1.73649e+02 2.88126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38047e+04 -2.25707e+03 -1.49117e+05 5.76336e+02 -1.36504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49616e+04 -8.15428e+04 3.06041e+05 3.02589e+02 1.79359e+02 Constr. rmsd 3.21123e-06 DD step 12184999 vol min/aver 0.390 load imb.: force 5.0% pme mesh/force 1.226 Step Time 12185000 24370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38671e+03 2.41903e+04 1.68719e+04 1.98774e+02 2.74387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40414e+04 -2.30207e+03 -1.48667e+05 5.57817e+02 -1.36061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42472e+04 -8.18141e+04 3.06189e+05 2.98656e+02 2.19424e+02 Constr. rmsd 3.22196e-06 DD step 12189999 vol min/aver 0.350 load imb.: force 5.7% pme mesh/force 1.225 Step Time 12190000 24380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27027e+03 2.41446e+04 1.70252e+04 1.54931e+02 2.78167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35729e+04 -2.58830e+03 -1.47686e+05 5.68322e+02 -1.34903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52281e+04 -7.96746e+04 3.06245e+05 3.04057e+02 -2.22295e+01 Constr. rmsd 3.25858e-06 DD step 12194999 vol min/aver 0.310 load imb.: force 6.6% pme mesh/force 1.206 Step Time 12195000 24390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50069e+03 2.39350e+04 1.69916e+04 1.76527e+02 2.90562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36120e+04 -2.55637e+03 -1.48177e+05 6.01829e+02 -1.35234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50908e+04 -8.01436e+04 3.06552e+05 3.03300e+02 2.35212e+02 Constr. rmsd 3.18542e-06 DD step 12199999 vol min/aver 0.397 load imb.: force 7.6% pme mesh/force 1.224 Step Time 12200000 24400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28981e+03 2.41685e+04 1.71213e+04 1.81688e+02 2.86512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36138e+04 -2.35219e+03 -1.48054e+05 5.67220e+02 -1.34826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55671e+04 -7.92591e+04 3.06694e+05 3.05922e+02 7.54382e+02 Constr. rmsd 3.10661e-06 DD step 12204999 vol min/aver 0.396 load imb.: force 6.4% pme mesh/force 1.188 Step Time 12205000 24410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28269e+03 2.36011e+04 1.69998e+04 1.85042e+02 2.90187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32838e+04 -2.28036e+03 -1.48588e+05 5.72074e+02 -1.35609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55214e+04 -8.00877e+04 3.07150e+05 3.05671e+02 2.30845e+02 Constr. rmsd 3.26181e-06 DD step 12209999 vol min/aver 0.387 load imb.: force 6.4% pme mesh/force 1.215 Step Time 12210000 24420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21945e+03 2.41698e+04 1.69276e+04 1.79127e+02 2.77498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36814e+04 -2.63381e+03 -1.48982e+05 5.87671e+02 -1.36439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47961e+04 -8.16425e+04 3.07297e+05 3.01678e+02 2.94182e+01 Constr. rmsd 3.09275e-06 DD step 12214999 vol min/aver 0.312 load imb.: force 6.9% pme mesh/force 1.224 Step Time 12215000 24430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24038e+03 2.35492e+04 1.69472e+04 1.97679e+02 2.86624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35763e+04 -2.39726e+03 -1.48260e+05 5.94344e+02 -1.35838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46235e+04 -8.12149e+04 3.07196e+05 3.00728e+02 1.73887e+02 Constr. rmsd 3.23948e-06 DD step 12219999 vol min/aver 0.368 load imb.: force 7.4% pme mesh/force 1.212 Step Time 12220000 24440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49152e+03 2.41570e+04 1.68719e+04 1.40877e+02 2.82367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36729e+04 -2.63878e+03 -1.47901e+05 5.47904e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48271e+04 -8.03525e+04 3.07448e+05 3.01849e+02 -4.67425e+01 Constr. rmsd 3.30158e-06 DD step 12224999 vol min/aver 0.323 load imb.: force 6.3% pme mesh/force 1.192 Step Time 12225000 24450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18164e+03 2.44074e+04 1.69378e+04 1.86385e+02 2.86119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32820e+04 -2.39294e+03 -1.48274e+05 6.01219e+02 -1.34773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51611e+04 -7.96120e+04 3.07516e+05 3.03687e+02 2.80423e+02 Constr. rmsd 3.09709e-06 DD step 12229999 vol min/aver 0.292 load imb.: force 6.2% pme mesh/force 1.195 Step Time 12230000 24460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61633e+03 2.41877e+04 1.70004e+04 1.48650e+02 2.83652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34331e+04 -1.88581e+03 -1.49354e+05 5.60656e+02 -1.35323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45733e+04 -8.07495e+04 3.07552e+05 3.00451e+02 -3.04709e+01 Constr. rmsd 3.18127e-06 DD step 12234999 vol min/aver 0.301 load imb.: force 5.6% pme mesh/force 1.235 Step Time 12235000 24470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37529e+03 2.43374e+04 1.69147e+04 1.80747e+02 2.71164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34171e+04 -2.57425e+03 -1.47997e+05 5.95542e+02 -1.34873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52019e+04 -7.96711e+04 3.07902e+05 3.03912e+02 -6.52076e+02 Constr. rmsd 3.35463e-06 DD step 12239999 vol min/aver 0.307 load imb.: force 5.2% pme mesh/force 1.214 Step Time 12240000 24480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42924e+03 2.38089e+04 1.69878e+04 1.44542e+02 2.88680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37647e+04 -2.94826e+03 -1.48163e+05 5.75836e+02 -1.36042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49180e+04 -8.11244e+04 3.07944e+05 3.02349e+02 -2.38071e+02 Constr. rmsd 3.14334e-06 DD step 12244999 vol min/aver 0.319 load imb.: force 7.3% pme mesh/force 1.226 Step Time 12245000 24490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40971e+03 2.38190e+04 1.70509e+04 1.74700e+02 2.83313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36285e+04 -2.14503e+03 -1.49061e+05 6.05949e+02 -1.35941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44653e+04 -8.14754e+04 3.08183e+05 2.99857e+02 -1.33793e+02 Constr. rmsd 3.15551e-06 DD step 12249999 vol min/aver 0.298 load imb.: force 6.3% pme mesh/force 1.204 Step Time 12250000 24500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29899e+03 2.40843e+04 1.70481e+04 1.70828e+02 2.82419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38078e+04 -2.80065e+03 -1.47597e+05 5.73099e+02 -1.35206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52728e+04 -7.99327e+04 3.08248e+05 3.04302e+02 -5.51097e-02 Constr. rmsd 3.23236e-06 DD step 12254999 vol min/aver 0.306 load imb.: force 10.0% pme mesh/force 1.213 Step Time 12255000 24510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50044e+03 2.40548e+04 1.67950e+04 1.34942e+02 2.81570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37887e+04 -1.46504e+03 -1.49045e+05 6.01556e+02 -1.35396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49126e+04 -8.04836e+04 3.08227e+05 3.02320e+02 -2.59686e+02 Constr. rmsd 3.05889e-06 DD step 12259999 vol min/aver 0.322 load imb.: force 7.1% pme mesh/force 1.295 Step Time 12260000 24520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38132e+03 2.35895e+04 1.70247e+04 1.63115e+02 2.77911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41305e+04 -2.89911e+03 -1.47273e+05 6.02806e+02 -1.35762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52619e+04 -8.05000e+04 3.08278e+05 3.04242e+02 -4.03691e+02 Constr. rmsd 3.24635e-06 DD step 12264999 vol min/aver 0.304 load imb.: force 7.7% pme mesh/force 1.197 Step Time 12265000 24530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34607e+03 2.38818e+04 1.70435e+04 1.33319e+02 2.83150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38021e+04 -2.01886e+03 -1.48361e+05 5.42827e+02 -1.35403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52586e+04 -8.01440e+04 3.08710e+05 3.04224e+02 1.10673e+02 Constr. rmsd 3.25140e-06 DD step 12269999 vol min/aver 0.323 load imb.: force 6.2% pme mesh/force 1.224 Step Time 12270000 24540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34121e+03 2.45170e+04 1.69543e+04 1.56309e+02 2.70177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40182e+04 -2.24273e+03 -1.48357e+05 5.61370e+02 -1.35386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43788e+04 -8.10070e+04 3.08753e+05 2.99380e+02 -3.11463e+02 Constr. rmsd 3.17555e-06 DD step 12274999 vol min/aver 0.328 load imb.: force 6.6% pme mesh/force 1.246 Step Time 12275000 24550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40259e+03 2.41917e+04 1.70466e+04 1.78404e+02 2.89051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38705e+04 -3.08715e+03 -1.46963e+05 6.06718e+02 -1.34604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52017e+04 -7.94026e+04 3.09106e+05 3.03911e+02 -1.64515e+02 Constr. rmsd 3.02028e-06 DD step 12279999 vol min/aver 0.312 load imb.: force 6.9% pme mesh/force 1.217 Step Time 12280000 24560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55600e+03 2.37727e+04 1.67760e+04 1.97861e+02 2.79450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38650e+04 -2.87400e+03 -1.47235e+05 5.72232e+02 -1.35304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43985e+04 -8.09060e+04 3.09281e+05 2.99489e+02 -4.70267e+02 Constr. rmsd 3.09825e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12284999 vol min/aver 0.329! load imb.: force 5.0% pme mesh/force 1.258 Step Time 12285000 24570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37065e+03 2.36440e+04 1.69171e+04 1.52268e+02 2.74373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36117e+04 -2.92939e+03 -1.48489e+05 5.64984e+02 -1.36637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49896e+04 -8.16478e+04 3.09368e+05 3.02743e+02 -3.67473e+02 Constr. rmsd 3.23148e-06 DD step 12289999 vol min/aver 0.343 load imb.: force 5.4% pme mesh/force 1.190 Step Time 12290000 24580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46881e+03 2.40396e+04 1.71849e+04 2.13730e+02 2.85078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38182e+04 -3.04690e+03 -1.47472e+05 5.60585e+02 -1.35019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52620e+04 -7.97566e+04 3.09672e+05 3.04243e+02 9.95411e+01 Constr. rmsd 3.33407e-06 DD step 12294999 vol min/aver 0.321 load imb.: force 4.8% pme mesh/force 1.225 Step Time 12295000 24590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49529e+03 2.40034e+04 1.68419e+04 1.65235e+02 2.81232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35800e+04 -2.14926e+03 -1.48576e+05 5.82835e+02 -1.35405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51975e+04 -8.02072e+04 3.09614e+05 3.03888e+02 1.58243e+02 Constr. rmsd 3.13902e-06 DD step 12299999 vol min/aver 0.342 load imb.: force 5.1% pme mesh/force 1.221 Step Time 12300000 24600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22522e+03 2.39407e+04 1.69549e+04 1.44663e+02 2.93157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34335e+04 -1.93428e+03 -1.48810e+05 6.16110e+02 -1.35364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53385e+04 -8.00257e+04 3.09716e+05 3.04664e+02 2.62215e+02 Constr. rmsd 3.23505e-06 DD step 12304999 vol min/aver 0.356 load imb.: force 6.3% pme mesh/force 1.225 Step Time 12305000 24610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42834e+03 2.40094e+04 1.70081e+04 1.79215e+02 2.71411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37665e+04 -2.07674e+03 -1.48756e+05 5.74581e+02 -1.35686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59801e+04 -7.97056e+04 3.09778e+05 3.08197e+02 -3.31636e+02 Constr. rmsd 3.25677e-06 DD step 12309999 vol min/aver 0.404 load imb.: force 9.7% pme mesh/force 1.182 Step Time 12310000 24620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36851e+03 2.37765e+04 1.70313e+04 1.68770e+02 2.92864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36188e+04 -1.69106e+03 -1.48681e+05 5.82689e+02 -1.35134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52826e+04 -7.98515e+04 3.10078e+05 3.04356e+02 3.56904e+02 Constr. rmsd 3.12644e-06 DD step 12314999 vol min/aver 0.309 load imb.: force 7.2% pme mesh/force 1.227 Step Time 12315000 24630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39634e+03 2.40025e+04 1.67256e+04 1.38081e+02 2.78039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35131e+04 -2.08758e+03 -1.49279e+05 5.95133e+02 -1.36242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53099e+04 -8.09316e+04 3.10217e+05 3.04507e+02 -6.73691e+01 Constr. rmsd 3.29249e-06 DD step 12319999 vol min/aver 0.320 load imb.: force 6.3% pme mesh/force 1.188 Step Time 12320000 24640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39804e+03 2.37908e+04 1.70381e+04 1.95373e+02 2.85777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35255e+04 -2.74785e+03 -1.48172e+05 5.41766e+02 -1.35623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54246e+04 -8.01983e+04 3.10494e+05 3.05138e+02 -2.01055e+02 Constr. rmsd 3.08361e-06 DD step 12324999 vol min/aver 0.307 load imb.: force 7.0% pme mesh/force 1.168 Step Time 12325000 24650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43127e+03 2.39079e+04 1.68033e+04 1.63430e+02 2.84452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36841e+04 -1.96335e+03 -1.48349e+05 5.69605e+02 -1.35276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50354e+04 -8.02406e+04 3.10509e+05 3.02995e+02 -3.71455e+02 Constr. rmsd 3.14538e-06 DD step 12329999 vol min/aver 0.308 load imb.: force 6.3% pme mesh/force 1.229 Step Time 12330000 24660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41689e+03 2.38669e+04 1.71040e+04 1.65020e+02 2.89916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36130e+04 -2.63823e+03 -1.47893e+05 5.75828e+02 -1.35116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53450e+04 -7.97713e+04 3.10732e+05 3.04700e+02 -2.18622e+02 Constr. rmsd 3.17634e-06 DD step 12334999 vol min/aver 0.315 load imb.: force 7.8% pme mesh/force 1.213 Step Time 12335000 24670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33930e+03 2.41494e+04 1.69693e+04 1.73843e+02 2.85431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36366e+04 -1.72811e+03 -1.49232e+05 5.20885e+02 -1.35589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57616e+04 -7.98278e+04 3.10906e+05 3.06993e+02 1.01892e+02 Constr. rmsd 3.16558e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12339999 vol min/aver 0.298! load imb.: force 6.6% pme mesh/force 1.227 Step Time 12340000 24680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36073e+03 2.37411e+04 1.70405e+04 1.53028e+02 2.91959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36957e+04 -2.33963e+03 -1.48040e+05 5.88236e+02 -1.35273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50471e+04 -8.02255e+04 3.11075e+05 3.03060e+02 1.35116e+02 Constr. rmsd 3.30441e-06 DD step 12344999 vol min/aver 0.300 load imb.: force 6.0% pme mesh/force 1.239 Step Time 12345000 24690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37990e+03 2.43604e+04 1.67756e+04 1.51707e+02 2.89059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36816e+04 -2.48375e+03 -1.47651e+05 5.90602e+02 -1.34668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56262e+04 -7.90416e+04 3.10946e+05 3.06248e+02 2.47595e+01 Constr. rmsd 3.27564e-06 DD step 12349999 vol min/aver 0.434 load imb.: force 8.2% pme mesh/force 1.194 Step Time 12350000 24700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31281e+03 2.38737e+04 1.69059e+04 1.32695e+02 2.81312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38531e+04 -2.17245e+03 -1.48418e+05 5.68451e+02 -1.35837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47425e+04 -8.10948e+04 3.11330e+05 3.01383e+02 1.03994e+02 Constr. rmsd 3.27957e-06 DD step 12354999 vol min/aver 0.415 load imb.: force 8.2% pme mesh/force 1.215 Step Time 12355000 24710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35928e+03 2.40371e+04 1.71024e+04 1.56249e+02 2.92398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35723e+04 -2.14348e+03 -1.48841e+05 5.52168e+02 -1.35426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51894e+04 -8.02364e+04 3.11574e+05 3.03843e+02 -1.85614e+02 Constr. rmsd 3.36651e-06 DD step 12359999 vol min/aver 0.339 load imb.: force 6.9% pme mesh/force 1.206 Step Time 12360000 24720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28458e+03 2.39754e+04 1.68871e+04 1.76307e+02 2.77783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35634e+04 -2.13250e+03 -1.48661e+05 5.64022e+02 -1.35692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53223e+04 -8.03693e+04 3.11742e+05 3.04575e+02 1.11377e+02 Constr. rmsd 3.19676e-06 DD step 12364999 vol min/aver 0.320 load imb.: force 8.3% pme mesh/force 1.249 Step Time 12365000 24730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23079e+03 2.40173e+04 1.70922e+04 1.33716e+02 2.79642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39647e+04 -2.61625e+03 -1.48320e+05 5.81540e+02 -1.36049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52277e+04 -8.08213e+04 3.12007e+05 3.04054e+02 1.35737e+02 Constr. rmsd 3.22514e-06 DD step 12369999 vol min/aver 0.370 load imb.: force 6.6% pme mesh/force 1.224 Step Time 12370000 24740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48114e+03 2.40934e+04 1.70182e+04 1.69972e+02 2.87593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37665e+04 -2.06745e+03 -1.49032e+05 5.84092e+02 -1.35643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54439e+04 -8.01990e+04 3.12110e+05 3.05244e+02 -2.25827e+01 Constr. rmsd 3.00106e-06 DD step 12374999 vol min/aver 0.372 load imb.: force 6.5% pme mesh/force 1.207 Step Time 12375000 24750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45017e+03 2.40748e+04 1.71002e+04 2.03401e+02 2.86341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35677e+04 -2.56360e+03 -1.47943e+05 5.96191e+02 -1.34786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53950e+04 -7.93910e+04 3.12510e+05 3.04975e+02 3.66001e+02 Constr. rmsd 3.21750e-06 DD step 12379999 vol min/aver 0.345 load imb.: force 7.7% pme mesh/force 1.200 Step Time 12380000 24760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40355e+03 2.38133e+04 1.69998e+04 1.64566e+02 2.87869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36752e+04 -2.22117e+03 -1.49031e+05 5.83106e+02 -1.36084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45634e+04 -8.15210e+04 3.12466e+05 3.00397e+02 1.90839e+02 Constr. rmsd 3.10359e-06 DD step 12384999 vol min/aver 0.370 load imb.: force 6.7% pme mesh/force 1.182 Step Time 12385000 24770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40665e+03 2.38512e+04 1.68928e+04 1.59690e+02 2.81400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37637e+04 -1.95805e+03 -1.49344e+05 5.40244e+02 -1.36401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52818e+04 -8.11189e+04 3.12770e+05 3.04352e+02 2.79702e+02 Constr. rmsd 3.10783e-06 DD step 12389999 vol min/aver 0.330 load imb.: force 7.5% pme mesh/force 1.170 Step Time 12390000 24780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37682e+03 2.41204e+04 1.70533e+04 1.49323e+02 2.68809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34277e+04 -1.85085e+03 -1.49408e+05 5.89192e+02 -1.35709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51287e+04 -8.05803e+04 3.12758e+05 3.03509e+02 8.53506e+01 Constr. rmsd 3.23676e-06 DD step 12394999 vol min/aver 0.365 load imb.: force 7.5% pme mesh/force 1.193 Step Time 12395000 24790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34140e+03 2.39551e+04 1.70400e+04 1.64729e+02 2.93145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34980e+04 -2.19036e+03 -1.47880e+05 5.67878e+02 -1.34568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51862e+04 -7.93813e+04 3.12819e+05 3.03826e+02 4.87314e+02 Constr. rmsd 3.18197e-06 DD step 12399999 vol min/aver 0.313 load imb.: force 5.9% pme mesh/force 1.242 Step Time 12400000 24800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42538e+03 2.41296e+04 1.67963e+04 1.72755e+02 2.80295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32251e+04 -2.87635e+03 -1.48047e+05 5.50473e+02 -1.35271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53525e+04 -7.99188e+04 3.13217e+05 3.04741e+02 -3.81622e+01 Constr. rmsd 3.29241e-06 DD step 12404999 vol min/aver 0.452 load imb.: force 6.1% pme mesh/force 1.241 Step Time 12405000 24810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35820e+03 2.38916e+04 1.69518e+04 1.68179e+02 2.85343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36831e+04 -2.33672e+03 -1.49002e+05 5.73418e+02 -1.36225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47135e+04 -8.15115e+04 3.13080e+05 3.01223e+02 -1.04319e+02 Constr. rmsd 3.15324e-06 DD step 12409999 vol min/aver 0.373 load imb.: force 8.2% pme mesh/force 1.182 Step Time 12410000 24820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30976e+03 2.37471e+04 1.68275e+04 1.79018e+02 2.82960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31410e+04 -2.20284e+03 -1.49375e+05 5.40895e+02 -1.36285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44573e+04 -8.18274e+04 3.13613e+05 2.99813e+02 4.85771e+01 Constr. rmsd 3.04489e-06 DD step 12414999 vol min/aver 0.447 load imb.: force 7.5% pme mesh/force 1.224 Step Time 12415000 24830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39352e+03 2.38099e+04 1.66188e+04 1.80603e+02 2.73260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33592e+04 -2.64742e+03 -1.48936e+05 5.57161e+02 -1.36650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49157e+04 -8.17345e+04 3.13782e+05 3.02336e+02 -2.64633e+02 Constr. rmsd 3.20764e-06 DD step 12419999 vol min/aver 0.362 load imb.: force 5.3% pme mesh/force 1.215 Step Time 12420000 24840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26843e+03 2.42882e+04 1.69056e+04 1.76902e+02 2.80864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35491e+04 -2.59591e+03 -1.48710e+05 5.50938e+02 -1.35857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44514e+04 -8.14052e+04 3.13768e+05 2.99780e+02 -2.42648e+02 Constr. rmsd 2.99711e-06 DD step 12424999 vol min/aver 0.402 load imb.: force 5.9% pme mesh/force 1.236 Step Time 12425000 24850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19976e+03 2.40040e+04 1.68271e+04 1.86041e+02 2.84462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31186e+04 -2.67411e+03 -1.49010e+05 5.75089e+02 -1.36166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43596e+04 -8.18062e+04 3.13949e+05 2.99275e+02 -3.27712e+01 Constr. rmsd 3.21420e-06 DD step 12429999 vol min/aver 0.385 load imb.: force 7.0% pme mesh/force 1.212 Step Time 12430000 24860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36940e+03 2.42747e+04 1.67915e+04 1.92736e+02 2.80424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35176e+04 -2.80464e+03 -1.48230e+05 5.70218e+02 -1.35550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52293e+04 -8.03202e+04 3.13999e+05 3.04063e+02 -1.72471e+02 Constr. rmsd 3.14918e-06 DD step 12434999 vol min/aver 0.386 load imb.: force 4.9% pme mesh/force 1.222 Step Time 12435000 24870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22725e+03 2.37604e+04 1.68916e+04 1.96557e+02 2.83364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31807e+04 -2.66718e+03 -1.48541e+05 5.77997e+02 -1.35901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47853e+04 -8.11156e+04 3.14138e+05 3.01619e+02 2.34248e+02 Constr. rmsd 3.15968e-06 DD step 12439999 vol min/aver 0.391 load imb.: force 5.6% pme mesh/force 1.207 Step Time 12440000 24880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31274e+03 2.39847e+04 1.67193e+04 1.50231e+02 2.91012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36801e+04 -2.62162e+03 -1.48588e+05 5.45347e+02 -1.36267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55856e+04 -8.06814e+04 3.14397e+05 3.06025e+02 -2.70355e+02 Constr. rmsd 3.21417e-06 DD step 12444999 vol min/aver 0.368 load imb.: force 6.7% pme mesh/force 1.177 Step Time 12445000 24890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47543e+03 2.34307e+04 1.70337e+04 1.57733e+02 2.85212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39892e+04 -2.51570e+03 -1.49139e+05 5.54438e+02 -1.37140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50938e+04 -8.20462e+04 3.14640e+05 3.03317e+02 1.09533e+01 Constr. rmsd 3.06006e-06 DD step 12449999 vol min/aver 0.361 load imb.: force 7.6% pme mesh/force 1.200 Step Time 12450000 24900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24859e+03 2.40268e+04 1.69319e+04 1.93035e+02 2.94433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36452e+04 -2.22469e+03 -1.48604e+05 5.46172e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53448e+04 -8.02382e+04 3.14973e+05 3.04699e+02 3.80742e+02 Constr. rmsd 3.09461e-06 DD step 12454999 vol min/aver 0.382 load imb.: force 7.5% pme mesh/force 1.208 Step Time 12455000 24910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50844e+03 2.41511e+04 1.69778e+04 1.77652e+02 2.77273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35783e+04 -2.29016e+03 -1.49120e+05 5.89913e+02 -1.35811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40798e+04 -8.17309e+04 3.14726e+05 2.97735e+02 -1.86585e+02 Constr. rmsd 3.08594e-06 DD step 12459999 vol min/aver 0.370 load imb.: force 5.3% pme mesh/force 1.255 Step Time 12460000 24920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32508e+03 2.43950e+04 1.67490e+04 1.57315e+02 2.71152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39258e+04 -2.48470e+03 -1.47096e+05 5.85880e+02 -1.34582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57904e+04 -7.87919e+04 3.14905e+05 3.07152e+02 5.28638e+01 Constr. rmsd 3.20103e-06 DD step 12464999 vol min/aver 0.305 load imb.: force 6.5% pme mesh/force 1.169 Step Time 12465000 24930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27044e+03 2.41919e+04 1.69307e+04 1.39592e+02 2.77123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37812e+04 -2.75561e+03 -1.47451e+05 5.76745e+02 -1.35107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55834e+04 -7.95240e+04 3.15224e+05 3.06012e+02 2.72826e+01 Constr. rmsd 3.36522e-06 DD step 12469999 vol min/aver 0.334 load imb.: force 8.1% pme mesh/force 1.157 Step Time 12470000 24940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39742e+03 2.38198e+04 1.69369e+04 1.65859e+02 2.78444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37744e+04 -2.99463e+03 -1.47838e+05 6.03898e+02 -1.35899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53236e+04 -8.05752e+04 3.15466e+05 3.04582e+02 -2.51243e+02 Constr. rmsd 3.24506e-06 DD step 12474999 vol min/aver 0.337 load imb.: force 7.1% pme mesh/force 1.208 Step Time 12475000 24950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36646e+03 2.40220e+04 1.71716e+04 1.61146e+02 2.83433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41001e+04 -3.15405e+03 -1.46819e+05 5.53198e+02 -1.34964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53261e+04 -7.96379e+04 3.15328e+05 3.04596e+02 -3.84882e+02 Constr. rmsd 3.34504e-06 DD step 12479999 vol min/aver 0.385 load imb.: force 5.4% pme mesh/force 1.198 Step Time 12480000 24960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39899e+03 2.41437e+04 1.68673e+04 1.77002e+02 2.85412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38237e+04 -2.81029e+03 -1.47899e+05 5.44457e+02 -1.35547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51544e+04 -8.03931e+04 3.15725e+05 3.03650e+02 -3.08950e+02 Constr. rmsd 3.21384e-06 DD step 12484999 vol min/aver 0.340 load imb.: force 7.8% pme mesh/force 1.286 Step Time 12485000 24970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47815e+03 2.40046e+04 1.70387e+04 1.87637e+02 2.97230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36485e+04 -2.86528e+03 -1.47782e+05 5.29760e+02 -1.35085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52712e+04 -7.98134e+04 3.15953e+05 3.04293e+02 3.19418e+02 Constr. rmsd 3.30287e-06 DD step 12489999 vol min/aver 0.413 load imb.: force 8.3% pme mesh/force 1.200 Step Time 12490000 24980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58378e+03 2.39690e+04 1.70452e+04 1.26688e+02 2.79597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37577e+04 -1.84738e+03 -1.49247e+05 5.19651e+02 -1.35811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53161e+04 -8.04953e+04 3.16022e+05 3.04541e+02 -2.82743e+02 Constr. rmsd 3.22784e-06 DD step 12494999 vol min/aver 0.427 load imb.: force 18.1% pme mesh/force 1.155 Step Time 12495000 24990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40861e+03 2.38733e+04 1.70220e+04 2.09559e+02 2.76910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38354e+04 -2.01175e+03 -1.47925e+05 5.55653e+02 -1.34934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51226e+04 -7.98113e+04 3.15947e+05 3.03475e+02 -1.40623e+02 Constr. rmsd 3.19967e-06 DD step 12499999 vol min/aver 0.357 load imb.: force 10.2% pme mesh/force 1.216 Step Time 12500000 25000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25317e+03 2.38866e+04 1.70542e+04 2.07539e+02 2.86979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33926e+04 -2.43690e+03 -1.48895e+05 5.69200e+02 -1.35884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45993e+04 -8.12851e+04 3.16211e+05 3.00594e+02 -1.76997e+02 Constr. rmsd 3.11587e-06 DD step 12504999 vol min/aver 0.381 load imb.: force 5.5% pme mesh/force 1.237 Step Time 12505000 25010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34879e+03 2.39179e+04 1.68479e+04 1.59709e+02 2.81717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35574e+04 -2.20546e+03 -1.48522e+05 5.90119e+02 -1.35604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49654e+04 -8.06381e+04 3.16223e+05 3.02610e+02 -4.68435e+02 Constr. rmsd 3.14813e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12509999 vol min/aver 0.360! load imb.: force 16.3% pme mesh/force 1.238 Step Time 12510000 25020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36725e+03 2.36654e+04 1.70812e+04 1.51932e+02 2.97277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35458e+04 -2.90158e+03 -1.47341e+05 5.72591e+02 -1.34978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51469e+04 -7.98307e+04 3.16189e+05 3.03609e+02 8.68890e+00 Constr. rmsd 3.17000e-06 DD step 12514999 vol min/aver 0.353 load imb.: force 6.0% pme mesh/force 1.224 Step Time 12515000 25030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44642e+03 2.39742e+04 1.69209e+04 1.77905e+02 2.81376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35335e+04 -2.71734e+03 -1.47980e+05 5.87889e+02 -1.35310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51878e+04 -8.01220e+04 3.16723e+05 3.03834e+02 -2.30493e+02 Constr. rmsd 3.15243e-06 DD step 12519999 vol min/aver 0.382 load imb.: force 6.7% pme mesh/force 1.241 Step Time 12520000 25040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28671e+03 2.38704e+04 1.68334e+04 1.65041e+02 2.85425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33361e+04 -2.66536e+03 -1.48427e+05 5.90651e+02 -1.35828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48859e+04 -8.09416e+04 3.16846e+05 3.02173e+02 -3.08433e+02 Constr. rmsd 3.20263e-06 DD step 12524999 vol min/aver 0.354 load imb.: force 5.6% pme mesh/force 1.199 Step Time 12525000 25050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20146e+03 2.38383e+04 1.67204e+04 1.52963e+02 2.82696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32695e+04 -2.20483e+03 -1.49399e+05 5.82730e+02 -1.36550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53600e+04 -8.11901e+04 3.17110e+05 3.04782e+02 9.14623e+00 Constr. rmsd 3.24415e-06 DD step 12529999 vol min/aver 0.387 load imb.: force 5.8% pme mesh/force 1.317 Step Time 12530000 25060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45585e+03 2.37607e+04 1.67707e+04 1.96434e+02 2.90997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32927e+04 -2.81862e+03 -1.48227e+05 5.82246e+02 -1.35662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47956e+04 -8.08668e+04 3.17270e+05 3.01675e+02 3.72616e+02 Constr. rmsd 3.23246e-06 DD step 12534999 vol min/aver 0.366 load imb.: force 4.5% pme mesh/force 1.232 Step Time 12535000 25070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35515e+03 2.40123e+04 1.70371e+04 1.58359e+02 2.88470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35096e+04 -1.74891e+03 -1.49380e+05 5.75875e+02 -1.35615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48908e+04 -8.07247e+04 3.17436e+05 3.02199e+02 2.58380e+02 Constr. rmsd 3.22521e-06 DD step 12539999 vol min/aver 0.338 load imb.: force 9.3% pme mesh/force 1.134 Step Time 12540000 25080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31343e+03 2.42021e+04 1.68662e+04 1.74609e+02 2.74048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35934e+04 -2.66107e+03 -1.48558e+05 5.91093e+02 -1.35924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46612e+04 -8.12629e+04 3.17604e+05 3.00935e+02 3.24027e+01 Constr. rmsd 3.06709e-06 DD step 12544999 vol min/aver 0.339 load imb.: force 9.1% pme mesh/force 1.261 Step Time 12545000 25090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40238e+03 2.37424e+04 1.68697e+04 1.75776e+02 2.77961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32837e+04 -2.91013e+03 -1.48277e+05 6.12629e+02 -1.35888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46604e+04 -8.12275e+04 3.17839e+05 3.00931e+02 9.19829e+01 Constr. rmsd 3.08888e-06 DD step 12549999 vol min/aver 0.331 load imb.: force 4.4% pme mesh/force 1.224 Step Time 12550000 25100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30577e+03 2.39057e+04 1.68297e+04 1.59471e+02 2.82586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29925e+04 -2.45481e+03 -1.48851e+05 5.83682e+02 -1.35688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49287e+04 -8.07593e+04 3.18017e+05 3.02408e+02 2.87701e+01 Constr. rmsd 3.20389e-06 DD step 12554999 vol min/aver 0.391 load imb.: force 5.8% pme mesh/force 1.220 Step Time 12555000 25110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32103e+03 2.38397e+04 1.68515e+04 1.79843e+02 2.89900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33059e+04 -2.46855e+03 -1.48613e+05 5.47695e+02 -1.35749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49763e+04 -8.07725e+04 3.17948e+05 3.02670e+02 7.56230e+01 Constr. rmsd 3.05745e-06 DD step 12559999 vol min/aver 0.394 load imb.: force 7.5% pme mesh/force 1.214 Step Time 12560000 25120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26894e+03 2.40998e+04 1.69762e+04 1.31594e+02 2.76674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34148e+04 -2.27557e+03 -1.48188e+05 5.90042e+02 -1.35045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43502e+04 -8.06948e+04 3.18139e+05 2.99223e+02 1.97912e+02 Constr. rmsd 3.17182e-06 DD step 12564999 vol min/aver 0.408 load imb.: force 6.0% pme mesh/force 1.237 Step Time 12565000 25130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36312e+03 2.41775e+04 1.69588e+04 1.53532e+02 2.76030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32076e+04 -2.42400e+03 -1.48871e+05 5.51278e+02 -1.35538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51457e+04 -8.03924e+04 3.18463e+05 3.03603e+02 1.21982e+02 Constr. rmsd 3.13498e-06 DD step 12569999 vol min/aver 0.367 load imb.: force 6.9% pme mesh/force 1.145 Step Time 12570000 25140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42667e+03 2.39447e+04 1.70323e+04 1.59691e+02 2.98349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34425e+04 -2.24786e+03 -1.48797e+05 5.85948e+02 -1.35354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47667e+04 -8.05876e+04 3.18760e+05 3.01516e+02 2.83724e+01 Constr. rmsd 3.00645e-06 DD step 12574999 vol min/aver 0.442 load imb.: force 5.7% pme mesh/force 1.231 Step Time 12575000 25150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35454e+03 2.40571e+04 1.68148e+04 1.80447e+02 2.89445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32398e+04 -1.98466e+03 -1.48361e+05 6.01662e+02 -1.34682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53245e+04 -7.93577e+04 3.18837e+05 3.04587e+02 5.51025e+02 Constr. rmsd 3.18286e-06 DD step 12579999 vol min/aver 0.383 load imb.: force 7.3% pme mesh/force 1.238 Step Time 12580000 25160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20820e+03 2.37605e+04 1.70515e+04 2.25374e+02 2.89628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35463e+04 -2.34919e+03 -1.48941e+05 5.88952e+02 -1.36106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59276e+04 -8.01783e+04 3.18889e+05 3.07907e+02 2.82574e+02 Constr. rmsd 3.15833e-06 DD step 12584999 vol min/aver 0.391 load imb.: force 6.3% pme mesh/force 1.189 Step Time 12585000 25170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54398e+03 2.39749e+04 1.67790e+04 1.71108e+02 2.76961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32914e+04 -2.57797e+03 -1.48574e+05 5.51301e+02 -1.35654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51247e+04 -8.05291e+04 3.19168e+05 3.03487e+02 -5.97772e+01 Constr. rmsd 3.27911e-06 DD step 12589999 vol min/aver 0.388 load imb.: force 6.1% pme mesh/force 1.227 Step Time 12590000 25180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41806e+03 2.40506e+04 1.69507e+04 1.59351e+02 2.74509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34249e+04 -2.26734e+03 -1.49084e+05 6.13586e+02 -1.35838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47999e+04 -8.10385e+04 3.19160e+05 3.01699e+02 -2.77039e+02 Constr. rmsd 3.21407e-06 DD step 12594999 vol min/aver 0.375 load imb.: force 6.9% pme mesh/force 1.215 Step Time 12595000 25190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53033e+03 2.38843e+04 1.68096e+04 1.84872e+02 2.76371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35310e+04 -2.73616e+03 -1.48022e+05 5.61248e+02 -1.35555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52679e+04 -8.02874e+04 3.19320e+05 3.04275e+02 4.17781e+02 Constr. rmsd 3.19273e-06 DD step 12599999 vol min/aver 0.343 load imb.: force 5.7% pme mesh/force 1.197 Step Time 12600000 25200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40978e+03 2.45751e+04 1.70273e+04 1.67268e+02 2.68172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32431e+04 -1.88701e+03 -1.48960e+05 5.63752e+02 -1.34666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48898e+04 -7.97757e+04 3.19490e+05 3.02194e+02 -7.86663e+01 Constr. rmsd 3.21571e-06 DD step 12604999 vol min/aver 0.329 load imb.: force 8.6% pme mesh/force 1.267 Step Time 12605000 25210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30431e+03 2.41216e+04 1.68251e+04 1.78366e+02 2.78559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32393e+04 -2.12313e+03 -1.48734e+05 5.63963e+02 -1.35318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52880e+04 -8.00299e+04 3.19469e+05 3.04386e+02 1.54557e+02 Constr. rmsd 3.20266e-06 DD step 12609999 vol min/aver 0.336 load imb.: force 5.6% pme mesh/force 1.237 Step Time 12610000 25220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39385e+03 2.39261e+04 1.69442e+04 1.54065e+02 2.75111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33641e+04 -2.53090e+03 -1.48484e+05 5.65755e+02 -1.35644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56856e+04 -7.99586e+04 3.19899e+05 3.06575e+02 1.73875e+02 Constr. rmsd 3.19571e-06 DD step 12614999 vol min/aver 0.301 load imb.: force 7.4% pme mesh/force 1.261 Step Time 12615000 25230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44984e+03 2.43506e+04 1.68767e+04 1.58793e+02 2.81476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36269e+04 -2.72316e+03 -1.48238e+05 5.57349e+02 -1.35380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48110e+04 -8.05694e+04 3.19902e+05 3.01760e+02 -1.09570e+02 Constr. rmsd 3.34652e-06 DD step 12619999 vol min/aver 0.342 load imb.: force 8.3% pme mesh/force 1.230 Step Time 12620000 25240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31763e+03 2.43917e+04 1.68929e+04 1.65891e+02 2.81588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34127e+04 -1.68687e+03 -1.49197e+05 6.02276e+02 -1.35110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53132e+04 -7.97973e+04 3.20024e+05 3.04525e+02 2.84116e+02 Constr. rmsd 3.18854e-06 DD step 12624999 vol min/aver 0.395 load imb.: force 6.3% pme mesh/force 1.190 Step Time 12625000 25250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32802e+03 2.35779e+04 1.68836e+04 1.76639e+02 2.85250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34742e+04 -1.99521e+03 -1.48334e+05 5.61243e+02 -1.35423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55269e+04 -7.98964e+04 3.20231e+05 3.05701e+02 2.04417e+02 Constr. rmsd 3.18951e-06 DD step 12629999 vol min/aver 0.343 load imb.: force 6.8% pme mesh/force 1.234 Step Time 12630000 25260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26144e+03 2.43621e+04 1.67149e+04 2.01914e+02 2.68838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35901e+04 -2.18051e+03 -1.48139e+05 5.36008e+02 -1.35145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50813e+04 -8.00635e+04 3.20164e+05 3.03248e+02 -6.04454e+01 Constr. rmsd 3.16414e-06 DD step 12634999 vol min/aver 0.414 load imb.: force 8.1% pme mesh/force 1.228 Step Time 12635000 25270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38619e+03 2.41817e+04 1.70291e+04 1.62631e+02 2.81115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35125e+04 -2.40464e+03 -1.48846e+05 5.89949e+02 -1.35603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50284e+04 -8.05742e+04 3.20433e+05 3.02957e+02 -1.04930e+02 Constr. rmsd 3.15008e-06 DD step 12639999 vol min/aver 0.380 load imb.: force 8.3% pme mesh/force 1.193 Step Time 12640000 25280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39970e+03 2.42944e+04 1.71203e+04 1.74304e+02 2.83770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35725e+04 -2.84730e+03 -1.47920e+05 5.66194e+02 -1.34947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53700e+04 -7.95769e+04 3.20750e+05 3.04838e+02 2.92567e+02 Constr. rmsd 3.18393e-06 DD step 12644999 vol min/aver 0.363 load imb.: force 8.6% pme mesh/force 1.188 Step Time 12645000 25290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31500e+03 2.39976e+04 1.67871e+04 1.53835e+02 2.86352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37580e+04 -1.87770e+03 -1.48859e+05 6.05172e+02 -1.35772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52255e+04 -8.05466e+04 3.20822e+05 3.04042e+02 6.34452e+02 Constr. rmsd 3.16565e-06 DD step 12649999 vol min/aver 0.336 load imb.: force 7.5% pme mesh/force 1.233 Step Time 12650000 25300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28617e+03 2.41980e+04 1.68686e+04 1.59392e+02 2.76829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37474e+04 -2.73301e+03 -1.48095e+05 5.76684e+02 -1.35718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50034e+04 -8.07145e+04 3.21088e+05 3.02819e+02 2.45412e+02 Constr. rmsd 3.12349e-06 DD step 12654999 vol min/aver 0.320 load imb.: force 11.5% pme mesh/force 1.193 Step Time 12655000 25310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30196e+03 2.41298e+04 1.66850e+04 1.79659e+02 2.69133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35938e+04 -2.10997e+03 -1.48510e+05 5.57302e+02 -1.35669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49215e+04 -8.07476e+04 3.20838e+05 3.02368e+02 -4.04831e+02 Constr. rmsd 3.27882e-06 DD step 12659999 vol min/aver 0.335 load imb.: force 6.0% pme mesh/force 1.305 Step Time 12660000 25320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45115e+03 2.38976e+04 1.70221e+04 1.56436e+02 2.81149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36611e+04 -2.37421e+03 -1.48121e+05 6.00673e+02 -1.35217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56466e+04 -7.95704e+04 3.21049e+05 3.06360e+02 -2.55235e+01 Constr. rmsd 3.25172e-06 DD step 12664999 vol min/aver 0.342 load imb.: force 5.3% pme mesh/force 1.197 Step Time 12665000 25330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33123e+03 2.38905e+04 1.70275e+04 1.46284e+02 2.90387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37079e+04 -2.13527e+03 -1.48584e+05 6.00561e+02 -1.35528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51133e+04 -8.04142e+04 3.21315e+05 3.03424e+02 -6.75206e+01 Constr. rmsd 3.06126e-06 DD step 12669999 vol min/aver 0.346 load imb.: force 6.7% pme mesh/force 1.213 Step Time 12670000 25340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40110e+03 2.41463e+04 1.69256e+04 2.04379e+02 2.80337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36712e+04 -2.85048e+03 -1.47216e+05 5.88796e+02 -1.34668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50952e+04 -7.95732e+04 3.21706e+05 3.03324e+02 -2.32884e+02 Constr. rmsd 3.11686e-06 DD step 12674999 vol min/aver 0.344 load imb.: force 8.1% pme mesh/force 1.226 Step Time 12675000 25350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27880e+03 2.39705e+04 1.68281e+04 2.02433e+02 2.77883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32759e+04 -2.80808e+03 -1.48012e+05 5.49614e+02 -1.35488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52978e+04 -8.01898e+04 3.21672e+05 3.04440e+02 -2.96326e+02 Constr. rmsd 3.21171e-06 DD step 12679999 vol min/aver 0.388 load imb.: force 5.7% pme mesh/force 1.206 Step Time 12680000 25360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40797e+03 2.38078e+04 1.66431e+04 1.62779e+02 2.71914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31727e+04 -2.80401e+03 -1.48243e+05 5.94350e+02 -1.35884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48762e+04 -8.10082e+04 3.21963e+05 3.02119e+02 -4.73670e+02 Constr. rmsd 3.32860e-06 DD step 12684999 vol min/aver 0.427 load imb.: force 7.6% pme mesh/force 1.216 Step Time 12685000 25370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34414e+03 2.37743e+04 1.68067e+04 1.63766e+02 2.77378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36316e+04 -1.94184e+03 -1.49050e+05 5.83231e+02 -1.36178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44551e+04 -8.17228e+04 3.21917e+05 2.99801e+02 -3.42975e+01 Constr. rmsd 2.97207e-06 DD step 12689999 vol min/aver 0.340 load imb.: force 5.6% pme mesh/force 1.197 Step Time 12690000 25380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28338e+03 2.41320e+04 1.70984e+04 1.61703e+02 2.80435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34327e+04 -2.55470e+03 -1.48001e+05 6.14786e+02 -1.34894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55939e+04 -7.93003e+04 3.22313e+05 3.06070e+02 4.66622e+01 Constr. rmsd 3.16604e-06 DD step 12694999 vol min/aver 0.348 load imb.: force 7.9% pme mesh/force 1.198 Step Time 12695000 25390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46882e+03 2.40707e+04 1.69845e+04 1.40420e+02 2.79847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37378e+04 -1.55801e+03 -1.48791e+05 5.86292e+02 -1.35038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56004e+04 -7.94371e+04 3.22428e+05 3.06106e+02 1.44398e+02 Constr. rmsd 3.14797e-06 DD step 12699999 vol min/aver 0.328 load imb.: force 5.8% pme mesh/force 1.191 Step Time 12700000 25400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38765e+03 2.43243e+04 1.69624e+04 1.70394e+02 2.79147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33435e+04 -2.64387e+03 -1.47848e+05 5.70815e+02 -1.34629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51701e+04 -7.94586e+04 3.22588e+05 3.03737e+02 -2.71857e+01 Constr. rmsd 3.22557e-06 DD step 12704999 vol min/aver 0.320 load imb.: force 6.0% pme mesh/force 1.225 Step Time 12705000 25410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47148e+03 2.42539e+04 1.69265e+04 1.86764e+02 2.89977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36941e+04 -1.72969e+03 -1.48903e+05 6.04287e+02 -1.34984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56097e+04 -7.93745e+04 3.23005e+05 3.06157e+02 6.52346e+02 Constr. rmsd 3.19815e-06 DD step 12709999 vol min/aver 0.343 load imb.: force 6.2% pme mesh/force 1.179 Step Time 12710000 25420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28473e+03 2.40814e+04 1.69940e+04 1.62432e+02 2.86259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36332e+04 -1.94995e+03 -1.48644e+05 5.64928e+02 -1.35277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48586e+04 -8.04188e+04 3.22888e+05 3.02022e+02 3.82442e+02 Constr. rmsd 3.18250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12714999 vol min/aver 0.294! load imb.: force 7.2% pme mesh/force 1.208 Step Time 12715000 25430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42923e+03 2.41771e+04 1.68856e+04 1.61847e+02 2.84395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36866e+04 -2.73213e+03 -1.48357e+05 5.67263e+02 -1.35711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52250e+04 -8.04857e+04 3.23253e+05 3.04039e+02 2.36406e+02 Constr. rmsd 3.26333e-06 DD step 12719999 vol min/aver 0.331 load imb.: force 4.9% pme mesh/force 1.194 Step Time 12720000 25440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20871e+03 2.38187e+04 1.71313e+04 1.59655e+02 2.80772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37831e+04 -1.95604e+03 -1.49157e+05 5.76095e+02 -1.36194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52653e+04 -8.09283e+04 3.23420e+05 3.04261e+02 6.69466e+00 Constr. rmsd 3.01980e-06 Writing checkpoint, step 12720200 at Tue Mar 7 22:42:19 2023 DD step 12724999 vol min/aver 0.368 load imb.: force 7.4% pme mesh/force 1.242 Step Time 12725000 25450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38117e+03 2.36986e+04 1.68736e+04 1.68151e+02 2.84427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37306e+04 -2.13547e+03 -1.48402e+05 5.90795e+02 -1.35712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58187e+04 -7.98933e+04 3.23419e+05 3.07308e+02 2.72544e+02 Constr. rmsd 3.25738e-06 DD step 12729999 vol min/aver 0.307 load imb.: force 5.5% pme mesh/force 1.238 Step Time 12730000 25460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23075e+03 2.40360e+04 1.71412e+04 1.79524e+02 2.81801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37383e+04 -3.05400e+03 -1.47147e+05 5.64640e+02 -1.34969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55512e+04 -7.94180e+04 3.23509e+05 3.05835e+02 -1.48256e+02 Constr. rmsd 3.30385e-06 DD step 12734999 vol min/aver 0.329 load imb.: force 6.6% pme mesh/force 1.208 Step Time 12735000 25470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46736e+03 2.41089e+04 1.69249e+04 2.28170e+02 2.81322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40269e+04 -2.75535e+03 -1.47261e+05 5.78981e+02 -1.34922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53519e+04 -7.95702e+04 3.23585e+05 3.04738e+02 5.57131e+01 Constr. rmsd 3.28431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12739999 vol min/aver 0.319! load imb.: force 7.6% pme mesh/force 1.209 Step Time 12740000 25480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52670e+03 2.45537e+04 1.67413e+04 1.94732e+02 2.90513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39724e+04 -2.73485e+03 -1.46863e+05 5.85845e+02 -1.34063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55763e+04 -7.84867e+04 3.23921e+05 3.05973e+02 1.85547e+02 Constr. rmsd 3.13164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12744999 vol min/aver 0.292! load imb.: force 6.4% pme mesh/force 1.341 Step Time 12745000 25490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44387e+03 2.39876e+04 1.70263e+04 1.85163e+02 2.79357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42108e+04 -2.54799e+03 -1.47521e+05 5.66466e+02 -1.35277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50436e+04 -8.02331e+04 3.23905e+05 3.03041e+02 -2.73037e+02 Constr. rmsd 3.15985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12749999 vol min/aver 0.305! load imb.: force 6.9% pme mesh/force 1.195 Step Time 12750000 25500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63819e+03 2.41641e+04 1.69341e+04 1.82396e+02 2.79522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39234e+04 -1.99036e+03 -1.48391e+05 5.97402e+02 -1.34993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55594e+04 -7.94338e+04 3.24023e+05 3.05880e+02 -2.58876e+02 Constr. rmsd 3.21928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12754999 vol min/aver 0.345! load imb.: force 5.1% pme mesh/force 1.200 Step Time 12755000 25510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57487e+03 2.35572e+04 1.71675e+04 1.68510e+02 2.88762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37566e+04 -1.82860e+03 -1.48535e+05 5.55612e+02 -1.35208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46442e+04 -8.05643e+04 3.24209e+05 3.00841e+02 2.07975e+02 Constr. rmsd 3.14016e-06 DD step 12759999 vol min/aver 0.367 load imb.: force 7.4% pme mesh/force 1.236 Step Time 12760000 25520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52030e+03 2.42501e+04 1.70339e+04 1.97298e+02 2.90778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39756e+04 -1.97289e+03 -1.47624e+05 6.48241e+02 -1.34015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55064e+04 -7.85086e+04 3.24421e+05 3.05588e+02 4.37867e+02 Constr. rmsd 3.30474e-06 DD step 12764999 vol min/aver 0.368 load imb.: force 5.4% pme mesh/force 1.231 Step Time 12765000 25530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42723e+03 2.41188e+04 1.68889e+04 1.77131e+02 2.73554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37380e+04 -2.72295e+03 -1.48217e+05 5.97602e+02 -1.35732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44316e+04 -8.13008e+04 3.24858e+05 2.99671e+02 -4.26865e+02 Constr. rmsd 3.12437e-06 DD step 12769999 vol min/aver 0.324 load imb.: force 4.4% pme mesh/force 1.237 Step Time 12770000 25540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31839e+03 2.35132e+04 1.69392e+04 1.61577e+02 2.87144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42434e+04 -3.46965e+03 -1.47450e+05 5.96815e+02 -1.36763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47969e+04 -8.19656e+04 3.24926e+05 3.01682e+02 1.92573e+01 Constr. rmsd 3.23744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12774999 vol min/aver 0.295! load imb.: force 10.6% pme mesh/force 1.200 Step Time 12775000 25550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42105e+03 2.39210e+04 1.69258e+04 1.88197e+02 2.89604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43063e+04 -2.62174e+03 -1.46961e+05 5.95870e+02 -1.34941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45635e+04 -8.03780e+04 3.24814e+05 3.00397e+02 -1.70562e+02 Constr. rmsd 3.11564e-06 DD step 12779999 vol min/aver 0.309 load imb.: force 5.4% pme mesh/force 1.216 Step Time 12780000 25560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22552e+03 2.41628e+04 1.70224e+04 1.62796e+02 2.86606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40279e+04 -1.79902e+03 -1.48041e+05 5.74236e+02 -1.34854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51739e+04 -7.96800e+04 3.25054e+05 3.03758e+02 4.28552e+02 Constr. rmsd 3.15731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12784999 vol min/aver 0.287! load imb.: force 12.2% pme mesh/force 1.182 Step Time 12785000 25570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52520e+03 2.37713e+04 1.71755e+04 1.27265e+02 2.76998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37582e+04 -2.57190e+03 -1.47887e+05 5.77535e+02 -1.35270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43421e+04 -8.09284e+04 3.25209e+05 2.99178e+02 -2.94517e+02 Constr. rmsd 3.19639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12789999 vol min/aver 0.298! load imb.: force 6.3% pme mesh/force 1.212 Step Time 12790000 25580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50107e+03 2.40461e+04 1.70419e+04 1.74566e+02 2.82858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39016e+04 -2.53580e+03 -1.47623e+05 5.93984e+02 -1.34874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52536e+04 -7.96206e+04 3.25463e+05 3.04197e+02 -5.09203e+01 Constr. rmsd 3.25257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12794999 vol min/aver 0.293! load imb.: force 9.5% pme mesh/force 1.237 Step Time 12795000 25590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38527e+03 2.40469e+04 1.69332e+04 1.59234e+02 2.78758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37462e+04 -2.06987e+03 -1.48311e+05 5.94594e+02 -1.35220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45505e+04 -8.06698e+04 3.25580e+05 3.00326e+02 2.43506e+01 Constr. rmsd 3.39083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12799999 vol min/aver 0.287! load imb.: force 6.2% pme mesh/force 1.182 Step Time 12800000 25600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38180e+03 2.39000e+04 1.68486e+04 1.65988e+02 2.84559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38671e+04 -2.59954e+03 -1.47523e+05 5.93731e+02 -1.35254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41632e+04 -8.10906e+04 3.25736e+05 2.98194e+02 -2.68450e+02 Constr. rmsd 3.29597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12804999 vol min/aver 0.288! load imb.: force 6.2% pme mesh/force 1.226 Step Time 12805000 25610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44142e+03 2.39833e+04 1.70614e+04 1.63773e+02 2.90085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40634e+04 -1.98799e+03 -1.48427e+05 5.54655e+02 -1.35373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39054e+04 -8.14676e+04 3.25941e+05 2.96774e+02 3.36941e+02 Constr. rmsd 3.18395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12809999 vol min/aver 0.294! load imb.: force 6.4% pme mesh/force 1.214 Step Time 12810000 25620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30863e+03 2.35884e+04 1.68709e+04 1.85603e+02 2.84325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42886e+04 -2.16340e+03 -1.48653e+05 6.22499e+02 -1.36686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51922e+04 -8.14934e+04 3.26157e+05 3.03859e+02 2.56178e+02 Constr. rmsd 3.24931e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12814999 vol min/aver 0.298! load imb.: force 8.0% pme mesh/force 1.182 Step Time 12815000 25630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48685e+03 2.34904e+04 1.70352e+04 2.02216e+02 2.88334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39547e+04 -2.22484e+03 -1.48748e+05 5.78180e+02 -1.36251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46169e+04 -8.16343e+04 3.26377e+05 3.00691e+02 -1.80906e+02 Constr. rmsd 3.27053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12819999 vol min/aver 0.291! load imb.: force 9.1% pme mesh/force 1.224 Step Time 12820000 25640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53002e+03 2.40673e+04 1.69244e+04 1.73596e+02 2.89350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38913e+04 -2.29354e+03 -1.49457e+05 5.63455e+02 -1.36490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51984e+04 -8.12916e+04 3.26760e+05 3.03893e+02 -4.43753e+02 Constr. rmsd 3.23120e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12824999 vol min/aver 0.298! load imb.: force 7.2% pme mesh/force 1.224 Step Time 12825000 25650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51153e+03 2.41840e+04 1.68681e+04 1.80111e+02 2.78883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37647e+04 -2.58559e+03 -1.48025e+05 6.33195e+02 -1.35210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55479e+04 -7.96619e+04 3.26744e+05 3.05817e+02 -8.36009e+01 Constr. rmsd 3.19712e-06 DD step 12829999 vol min/aver 0.321 load imb.: force 7.1% pme mesh/force 1.207 Step Time 12830000 25660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41622e+03 2.38304e+04 1.69100e+04 1.25169e+02 2.74884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40041e+04 -2.60827e+03 -1.47513e+05 5.90287e+02 -1.35505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56313e+04 -7.98733e+04 3.26693e+05 3.06276e+02 -1.13702e+01 Constr. rmsd 3.19271e-06 DD step 12834999 vol min/aver 0.305 load imb.: force 11.6% pme mesh/force 1.256 Step Time 12835000 25670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28606e+03 2.36569e+04 1.66816e+04 1.60907e+02 2.94490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35630e+04 -2.20605e+03 -1.48110e+05 5.88669e+02 -1.35560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52353e+04 -8.03242e+04 3.26815e+05 3.04096e+02 3.45709e+02 Constr. rmsd 3.10135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12839999 vol min/aver 0.301! load imb.: force 6.3% pme mesh/force 1.251 Step Time 12840000 25680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22529e+03 2.37556e+04 1.68225e+04 1.45896e+02 2.81421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38329e+04 -1.82944e+03 -1.48670e+05 5.74467e+02 -1.35994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50148e+04 -8.09797e+04 3.27036e+05 3.02882e+02 1.50922e+02 Constr. rmsd 3.12876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12844999 vol min/aver 0.333! load imb.: force 9.6% pme mesh/force 1.201 Step Time 12845000 25690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49185e+03 2.39255e+04 1.66812e+04 1.69846e+02 2.81548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36535e+04 -2.37369e+03 -1.48412e+05 5.81516e+02 -1.35773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45258e+04 -8.12475e+04 3.27280e+05 3.00190e+02 3.32154e+02 Constr. rmsd 3.13324e-06 DD step 12849999 vol min/aver 0.354 load imb.: force 5.9% pme mesh/force 1.190 Step Time 12850000 25700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51678e+03 2.38482e+04 1.69608e+04 1.55381e+02 2.78120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37514e+04 -2.51883e+03 -1.48586e+05 5.80585e+02 -1.36013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48549e+04 -8.11584e+04 3.27318e+05 3.02002e+02 -2.28098e+02 Constr. rmsd 3.19799e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12854999 vol min/aver 0.299! load imb.: force 7.7% pme mesh/force 1.204 Step Time 12855000 25710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36985e+03 2.38912e+04 1.70355e+04 1.67331e+02 2.78817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36999e+04 -2.15145e+03 -1.47952e+05 5.77039e+02 -1.34974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58201e+04 -7.91536e+04 3.27447e+05 3.07316e+02 3.57021e+01 Constr. rmsd 3.28216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12859999 vol min/aver 0.366! load imb.: force 5.0% pme mesh/force 1.214 Step Time 12860000 25720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38492e+03 2.38012e+04 1.71405e+04 1.79829e+02 2.91551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39389e+04 -2.82165e+03 -1.47380e+05 5.75820e+02 -1.35143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48801e+04 -8.02631e+04 3.27773e+05 3.02140e+02 2.84361e+02 Constr. rmsd 3.10270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12864999 vol min/aver 0.318! load imb.: force 24.3% pme mesh/force 1.074 Step Time 12865000 25730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42516e+03 2.36465e+04 1.69118e+04 1.74200e+02 2.78167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40033e+04 -2.59039e+03 -1.47814e+05 5.73241e+02 -1.35895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46109e+04 -8.12837e+04 3.27707e+05 3.00658e+02 -3.43314e+02 Constr. rmsd 3.14703e-06 DD step 12869999 vol min/aver 0.318 load imb.: force 7.1% pme mesh/force 1.339 Step Time 12870000 25740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53766e+03 2.42050e+04 1.72154e+04 1.59792e+02 2.88352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40226e+04 -2.64583e+03 -1.47507e+05 5.44174e+02 -1.34630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47534e+04 -7.98765e+04 3.27999e+05 3.01443e+02 -5.64392e+02 Constr. rmsd 3.09985e-06 DD step 12874999 vol min/aver 0.304 load imb.: force 7.7% pme mesh/force 1.205 Step Time 12875000 25750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45243e+03 2.37884e+04 1.70294e+04 1.97187e+02 2.84598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38450e+04 -2.02381e+03 -1.48356e+05 5.74006e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48738e+04 -8.04635e+04 3.28103e+05 3.02106e+02 -2.12258e+02 Constr. rmsd 3.30568e-06 DD step 12879999 vol min/aver 0.346 load imb.: force 5.6% pme mesh/force 1.248 Step Time 12880000 25760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60293e+03 2.36268e+04 1.68358e+04 1.74724e+02 2.89078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36072e+04 -2.70273e+03 -1.47574e+05 5.57574e+02 -1.35195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58379e+04 -7.93573e+04 3.28252e+05 3.07413e+02 -2.09422e+02 Constr. rmsd 3.04025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12884999 vol min/aver 0.314! load imb.: force 5.8% pme mesh/force 1.245 Step Time 12885000 25770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70274e+03 2.38718e+04 1.68304e+04 1.62886e+02 2.83824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34650e+04 -2.67239e+03 -1.48407e+05 5.58500e+02 -1.35580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56017e+04 -7.99779e+04 3.28556e+05 3.06113e+02 3.75206e+02 Constr. rmsd 3.38578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12889999 vol min/aver 0.308! load imb.: force 6.4% pme mesh/force 1.238 Step Time 12890000 25780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44807e+03 2.42811e+04 1.69867e+04 1.90597e+02 2.82552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37442e+04 -2.40036e+03 -1.47356e+05 5.99523e+02 -1.34169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47430e+04 -7.94264e+04 3.28525e+05 3.01386e+02 -2.09450e+02 Constr. rmsd 3.16281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12894999 vol min/aver 0.295! load imb.: force 8.9% pme mesh/force 1.245 Step Time 12895000 25790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27337e+03 2.40446e+04 1.68944e+04 1.88803e+02 2.80562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36701e+04 -2.21304e+03 -1.48118e+05 5.96907e+02 -1.35198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52157e+04 -7.99820e+04 3.28701e+05 3.03988e+02 2.80171e+02 Constr. rmsd 3.11668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12899999 vol min/aver 0.305! load imb.: force 6.1% pme mesh/force 1.246 Step Time 12900000 25800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24384e+03 2.40040e+04 1.70013e+04 1.70362e+02 2.80707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39256e+04 -2.32123e+03 -1.47973e+05 5.73034e+02 -1.35421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47835e+04 -8.06371e+04 3.28790e+05 3.01608e+02 -1.73035e+02 Constr. rmsd 3.21063e-06 DD step 12904999 vol min/aver 0.309 load imb.: force 7.6% pme mesh/force 1.188 Step Time 12905000 25810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31051e+03 2.40421e+04 1.69976e+04 1.87412e+02 2.90985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38624e+04 -1.87489e+03 -1.47928e+05 6.05718e+02 -1.34613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52229e+04 -7.93896e+04 3.29114e+05 3.04028e+02 2.97348e+02 Constr. rmsd 3.26385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12909999 vol min/aver 0.324! load imb.: force 6.3% pme mesh/force 1.199 Step Time 12910000 25820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53912e+03 2.37743e+04 1.69287e+04 1.59744e+02 2.86563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38516e+04 -2.68207e+03 -1.48158e+05 5.84985e+02 -1.35839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46875e+04 -8.11514e+04 3.29443e+05 3.01080e+02 -5.03200e+02 Constr. rmsd 3.19069e-06 DD step 12914999 vol min/aver 0.386 load imb.: force 5.9% pme mesh/force 1.187 Step Time 12915000 25830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42101e+03 2.36947e+04 1.67440e+04 1.80309e+02 2.85076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38513e+04 -2.24866e+03 -1.48136e+05 6.12395e+02 -1.35733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50113e+04 -8.07217e+04 3.29615e+05 3.02863e+02 3.03988e+02 Constr. rmsd 3.15471e-06 DD step 12919999 vol min/aver 0.313 load imb.: force 11.2% pme mesh/force 1.166 Step Time 12920000 25840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37510e+03 2.41224e+04 1.68765e+04 1.67085e+02 2.79263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35963e+04 -2.58787e+03 -1.48255e+05 6.20212e+02 -1.35485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48165e+04 -8.06685e+04 3.29755e+05 3.01790e+02 -5.00951e+02 Constr. rmsd 3.14629e-06 DD step 12924999 vol min/aver 0.330 load imb.: force 6.8% pme mesh/force 1.256 Step Time 12925000 25850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45673e+03 2.41286e+04 1.70561e+04 1.90487e+02 2.84722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33829e+04 -2.37291e+03 -1.47740e+05 5.86149e+02 -1.34231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47084e+04 -7.95225e+04 3.29797e+05 3.01195e+02 9.61412e+01 Constr. rmsd 3.20764e-06 DD step 12929999 vol min/aver 0.422 load imb.: force 6.0% pme mesh/force 1.199 Step Time 12930000 25860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38117e+03 2.41953e+04 1.68915e+04 1.71719e+02 2.84056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33784e+04 -2.83725e+03 -1.47555e+05 5.40668e+02 -1.34749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55055e+04 -7.92438e+04 3.30014e+05 3.05583e+02 -3.56931e+02 Constr. rmsd 3.26710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12934999 vol min/aver 0.325! load imb.: force 5.9% pme mesh/force 1.164 Step Time 12935000 25870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35115e+03 2.45818e+04 1.69012e+04 1.81680e+02 2.88334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36753e+04 -2.71393e+03 -1.48002e+05 5.77420e+02 -1.34915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54331e+04 -7.94819e+04 3.30247e+05 3.05185e+02 4.31238e+02 Constr. rmsd 3.19601e-06 DD step 12939999 vol min/aver 0.337 load imb.: force 5.9% pme mesh/force 1.217 Step Time 12940000 25880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28842e+03 2.39107e+04 1.68157e+04 1.54059e+02 2.80073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32734e+04 -2.14763e+03 -1.49023e+05 5.90252e+02 -1.35885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44990e+04 -8.13856e+04 3.30079e+05 3.00042e+02 -6.91132e+01 Constr. rmsd 3.06312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12944999 vol min/aver 0.335! load imb.: force 5.7% pme mesh/force 1.192 Step Time 12945000 25890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32498e+03 2.41108e+04 1.69200e+04 1.40127e+02 2.80751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35357e+04 -2.97041e+03 -1.47693e+05 5.84283e+02 -1.35312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42283e+04 -8.10833e+04 3.30496e+05 2.98552e+02 -8.33779e+02 Constr. rmsd 3.06214e-06 DD step 12949999 vol min/aver 0.319 load imb.: force 6.0% pme mesh/force 1.194 Step Time 12950000 25900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31162e+03 2.38114e+04 1.71230e+04 1.54440e+02 2.78603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38994e+04 -2.81534e+03 -1.48705e+05 5.57695e+02 -1.36675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51376e+04 -8.15377e+04 3.30777e+05 3.03558e+02 -6.15183e+02 Constr. rmsd 3.09970e-06 DD step 12954999 vol min/aver 0.334 load imb.: force 6.3% pme mesh/force 1.182 Step Time 12955000 25910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50679e+03 2.41554e+04 1.69193e+04 2.05686e+02 2.74839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37755e+04 -3.29545e+03 -1.47865e+05 5.79184e+02 -1.35821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50601e+04 -8.07612e+04 3.30999e+05 3.03131e+02 -3.63116e+02 Constr. rmsd 3.25283e-06 DD step 12959999 vol min/aver 0.324 load imb.: force 10.5% pme mesh/force 1.162 Step Time 12960000 25920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28406e+03 2.40899e+04 1.69496e+04 1.45752e+02 2.77718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35974e+04 -2.60362e+03 -1.48591e+05 5.85017e+02 -1.35961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53925e+04 -8.05685e+04 3.31055e+05 3.04961e+02 -6.87757e+02 Constr. rmsd 3.23856e-06 DD step 12964999 vol min/aver 0.346 load imb.: force 7.8% pme mesh/force 1.184 Step Time 12965000 25930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45045e+03 2.41632e+04 1.70838e+04 1.68412e+02 2.82887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38828e+04 -2.52704e+03 -1.47842e+05 5.96067e+02 -1.34961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53337e+04 -7.96275e+04 3.31161e+05 3.04638e+02 -2.28544e+02 Constr. rmsd 3.17081e-06 DD step 12969999 vol min/aver 0.346 load imb.: force 6.7% pme mesh/force 1.215 Step Time 12970000 25940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24665e+03 2.39650e+04 1.69911e+04 2.08335e+02 2.77183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38626e+04 -2.88785e+03 -1.48158e+05 5.63401e+02 -1.36162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51594e+04 -8.10026e+04 3.31395e+05 3.03678e+02 -8.06350e+02 Constr. rmsd 3.22151e-06 DD step 12974999 vol min/aver 0.353 load imb.: force 5.1% pme mesh/force 1.333 Step Time 12975000 25950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36602e+03 2.40905e+04 1.69354e+04 2.09611e+02 2.82317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42008e+04 -2.87345e+03 -1.46426e+05 6.11315e+02 -1.34464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55437e+04 -7.89205e+04 3.31367e+05 3.05794e+02 -5.15535e+01 Constr. rmsd 3.19223e-06 DD step 12979999 vol min/aver 0.380 load imb.: force 5.6% pme mesh/force 1.229 Step Time 12980000 25960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35883e+03 2.41968e+04 1.68960e+04 1.72720e+02 2.76950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38513e+04 -2.29064e+03 -1.48157e+05 6.08477e+02 -1.35296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55017e+04 -7.97945e+04 3.31605e+05 3.05562e+02 2.31593e+02 Constr. rmsd 3.15750e-06 DD step 12984999 vol min/aver 0.321 load imb.: force 9.7% pme mesh/force 1.213 Step Time 12985000 25970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44084e+03 2.42001e+04 1.68835e+04 1.80848e+02 2.72746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41522e+04 -2.26097e+03 -1.47713e+05 5.77173e+02 -1.35116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48273e+04 -8.02891e+04 3.31845e+05 3.01850e+02 -1.96004e+01 Constr. rmsd 3.18810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 12989999 vol min/aver 0.336! load imb.: force 7.3% pme mesh/force 1.231 Step Time 12990000 25980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32159e+03 2.40589e+04 1.70993e+04 2.12174e+02 2.87148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39843e+04 -2.63658e+03 -1.48129e+05 5.97508e+02 -1.35589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53714e+04 -8.02173e+04 3.32131e+05 3.04845e+02 -2.51879e+01 Constr. rmsd 3.21800e-06 DD step 12994999 vol min/aver 0.390 load imb.: force 7.8% pme mesh/force 1.240 Step Time 12995000 25990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43135e+03 2.39756e+04 1.69438e+04 1.61081e+02 2.80632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36470e+04 -1.88601e+03 -1.48732e+05 5.56047e+02 -1.35391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48933e+04 -8.04973e+04 3.32180e+05 3.02213e+02 4.02398e+02 Constr. rmsd 3.12040e-06 DD step 12999999 vol min/aver 0.347 load imb.: force 4.7% pme mesh/force 1.230 Step Time 13000000 26000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30742e+03 2.38404e+04 1.69080e+04 1.89592e+02 2.85597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35349e+04 -1.75211e+03 -1.49399e+05 5.64115e+02 -1.36020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51027e+04 -8.09177e+04 3.32312e+05 3.03366e+02 2.02128e+02 Constr. rmsd 3.21267e-06 DD step 13004999 vol min/aver 0.355 load imb.: force 11.0% pme mesh/force 1.101 Step Time 13005000 26010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22077e+03 2.42605e+04 1.69461e+04 1.81986e+02 2.86855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37367e+04 -2.59089e+03 -1.47325e+05 5.87560e+02 -1.34588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55991e+04 -7.89886e+04 3.32465e+05 3.06099e+02 1.21880e+02 Constr. rmsd 3.16268e-06 DD step 13009999 vol min/aver 0.328 load imb.: force 6.7% pme mesh/force 1.204 Step Time 13010000 26020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36844e+03 2.41771e+04 1.68768e+04 1.98926e+02 2.88726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38944e+04 -2.02278e+03 -1.48761e+05 5.93592e+02 -1.35576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52640e+04 -8.03117e+04 3.32609e+05 3.04254e+02 2.74478e+02 Constr. rmsd 3.21691e-06 DD step 13014999 vol min/aver 0.328 load imb.: force 6.8% pme mesh/force 1.236 Step Time 13015000 26030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40834e+03 2.38836e+04 1.69817e+04 1.39547e+02 2.91748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36796e+04 -1.29676e+03 -1.49212e+05 5.79938e+02 -1.35277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47878e+04 -8.04897e+04 3.32678e+05 3.01632e+02 6.43253e+02 Constr. rmsd 3.35363e-06 DD step 13019999 vol min/aver 0.399 load imb.: force 5.9% pme mesh/force 1.200 Step Time 13020000 26040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36795e+03 2.40582e+04 1.68304e+04 1.62346e+02 2.86375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37733e+04 -2.00403e+03 -1.48884e+05 5.58464e+02 -1.35820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54860e+04 -8.03341e+04 3.33117e+05 3.05476e+02 4.72107e+02 Constr. rmsd 3.35940e-06 DD step 13024999 vol min/aver 0.408 load imb.: force 6.8% pme mesh/force 1.183 Step Time 13025000 26050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27069e+03 2.40461e+04 1.67441e+04 1.78910e+02 2.84421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38316e+04 -2.09760e+03 -1.49593e+05 5.89220e+02 -1.36849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51201e+04 -8.17286e+04 3.33234e+05 3.03462e+02 6.89633e+01 Constr. rmsd 3.06514e-06 DD step 13029999 vol min/aver 0.367 load imb.: force 6.6% pme mesh/force 1.073 Step Time 13030000 26060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29625e+03 2.40098e+04 1.69311e+04 1.91711e+02 2.88629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38799e+04 -1.84065e+03 -1.49083e+05 5.24373e+02 -1.35964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46327e+04 -8.13315e+04 3.33343e+05 3.00778e+02 3.58167e+02 Constr. rmsd 3.13370e-06 DD step 13034999 vol min/aver 0.364 load imb.: force 7.8% pme mesh/force 1.171 Step Time 13035000 26070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25241e+03 2.37292e+04 1.69496e+04 1.63326e+02 2.83499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37743e+04 -2.85186e+03 -1.48317e+05 5.42768e+02 -1.36471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43158e+04 -8.21549e+04 3.33426e+05 2.99034e+02 -6.58132e+02 Constr. rmsd 3.09869e-06 DD step 13039999 vol min/aver 0.329 load imb.: force 10.4% pme mesh/force 1.140 Step Time 13040000 26080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46474e+03 2.42706e+04 1.71240e+04 1.71161e+02 2.85434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34330e+04 -2.75121e+03 -1.48036e+05 5.74157e+02 -1.34761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54943e+04 -7.92670e+04 3.33681e+05 3.05522e+02 1.70260e+02 Constr. rmsd 3.14925e-06 DD step 13044999 vol min/aver 0.342 load imb.: force 8.4% pme mesh/force 1.211 Step Time 13045000 26090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35811e+03 2.40988e+04 1.68452e+04 1.66282e+02 2.86044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35673e+04 -2.67705e+03 -1.48797e+05 5.85880e+02 -1.36127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50786e+04 -8.10481e+04 3.33822e+05 3.03233e+02 -3.61112e+02 Constr. rmsd 3.15574e-06 DD step 13049999 vol min/aver 0.329 load imb.: force 5.6% pme mesh/force 1.229 Step Time 13050000 26100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56819e+03 2.39452e+04 1.70854e+04 1.85251e+02 2.83441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36588e+04 -3.27011e+03 -1.47137e+05 5.69997e+02 -1.34878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50684e+04 -7.98092e+04 3.34056e+05 3.03177e+02 -4.78048e+02 Constr. rmsd 3.27974e-06 DD step 13054999 vol min/aver 0.337 load imb.: force 5.5% pme mesh/force 1.206 Step Time 13055000 26110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22026e+03 2.35382e+04 1.69879e+04 1.76743e+02 2.95324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38629e+04 -2.38103e+03 -1.48010e+05 5.47370e+02 -1.35830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54012e+04 -8.04292e+04 3.34008e+05 3.05009e+02 9.41201e+01 Constr. rmsd 3.21066e-06 DD step 13059999 vol min/aver 0.454 load imb.: force 6.0% pme mesh/force 1.262 Step Time 13060000 26120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45744e+03 2.39678e+04 1.68291e+04 1.41560e+02 2.83695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32995e+04 -3.11906e+03 -1.47543e+05 6.10079e+02 -1.35119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52248e+04 -7.98939e+04 3.34171e+05 3.04038e+02 -8.03359e+01 Constr. rmsd 3.22630e-06 DD step 13064999 vol min/aver 0.413 load imb.: force 6.2% pme mesh/force 1.209 Step Time 13065000 26130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56178e+03 2.39459e+04 1.68626e+04 1.69189e+02 2.80103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34255e+04 -2.38065e+03 -1.48376e+05 6.19561e+02 -1.35222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46997e+04 -8.05224e+04 3.34421e+05 3.01147e+02 -4.16069e+02 Constr. rmsd 3.09609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13069999 vol min/aver 0.347! load imb.: force 6.5% pme mesh/force 1.207 Step Time 13070000 26140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40681e+03 2.39361e+04 1.69804e+04 2.15217e+02 2.84943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35306e+04 -2.25363e+03 -1.48919e+05 5.64221e+02 -1.35751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52453e+04 -8.05060e+04 3.34613e+05 3.04151e+02 3.91711e+01 Constr. rmsd 3.12078e-06 DD step 13074999 vol min/aver 0.385 load imb.: force 6.4% pme mesh/force 1.205 Step Time 13075000 26150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38557e+03 2.38732e+04 1.69412e+04 1.35403e+02 2.86953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35503e+04 -1.56354e+03 -1.49607e+05 5.44188e+02 -1.35971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48846e+04 -8.10868e+04 3.34675e+05 3.02165e+02 2.18952e+02 Constr. rmsd 3.05571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13079999 vol min/aver 0.394! load imb.: force 18.0% pme mesh/force 1.105 Step Time 13080000 26160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35761e+03 2.37267e+04 1.69488e+04 2.12772e+02 2.85112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37001e+04 -2.38169e+03 -1.48661e+05 5.45901e+02 -1.36100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42634e+04 -8.18364e+04 3.34744e+05 2.98745e+02 -3.68919e+02 Constr. rmsd 3.16270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13084999 vol min/aver 0.335! load imb.: force 23.3% pme mesh/force 1.058 Step Time 13085000 26170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34804e+03 2.40721e+04 1.68359e+04 1.80139e+02 2.77007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39033e+04 -1.84420e+03 -1.49466e+05 5.69900e+02 -1.36437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47787e+04 -8.16588e+04 3.35009e+05 3.01582e+02 5.26780e+02 Constr. rmsd 3.17557e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13089999 vol min/aver 0.342! load imb.: force 24.4% pme mesh/force 1.005 Step Time 13090000 26180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31858e+03 2.41256e+04 1.68464e+04 1.88557e+02 2.90939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36742e+04 -2.37018e+03 -1.47991e+05 5.64618e+02 -1.35082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49263e+04 -8.01556e+04 3.35031e+05 3.02395e+02 3.19665e+02 Constr. rmsd 3.24101e-06 DD step 13094999 vol min/aver 0.376 load imb.: force 26.3% pme mesh/force 1.028 Step Time 13095000 26190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37188e+03 2.37352e+04 1.67862e+04 1.77252e+02 2.84022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38951e+04 -2.21536e+03 -1.48946e+05 5.86275e+02 -1.36559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51182e+04 -8.14409e+04 3.35374e+05 3.03451e+02 -3.84420e+01 Constr. rmsd 2.98947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13099999 vol min/aver 0.355! load imb.: force 5.4% pme mesh/force 1.213 Step Time 13100000 26200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30355e+03 2.34992e+04 1.68784e+04 2.06084e+02 2.89830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33751e+04 -1.90802e+03 -1.49970e+05 5.51074e+02 -1.36916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46823e+04 -8.22341e+04 3.35673e+05 3.01051e+02 4.48092e+02 Constr. rmsd 3.07681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13104999 vol min/aver 0.312! load imb.: force 11.1% pme mesh/force 1.279 Step Time 13105000 26210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34617e+03 2.39467e+04 1.67680e+04 1.91204e+02 2.79390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31162e+04 -2.13602e+03 -1.48906e+05 6.42919e+02 -1.35470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61326e+04 -7.93371e+04 3.35642e+05 3.09036e+02 -1.53317e+02 Constr. rmsd 3.45811e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13109999 vol min/aver 0.337! load imb.: force 12.5% pme mesh/force 1.191 Step Time 13110000 26220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23798e+03 2.38296e+04 1.67171e+04 1.78459e+02 2.87172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34074e+04 -2.45615e+03 -1.48786e+05 5.73908e+02 -1.36241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46218e+04 -8.16188e+04 3.35907e+05 3.00718e+02 3.38021e+02 Constr. rmsd 3.16320e-06 DD step 13114999 vol min/aver 0.369 load imb.: force 9.6% pme mesh/force 1.290 Step Time 13115000 26230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39003e+03 2.36220e+04 1.69588e+04 1.75622e+02 2.86948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36069e+04 -1.89302e+03 -1.49002e+05 5.82575e+02 -1.35903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50805e+04 -8.08227e+04 3.35896e+05 3.03244e+02 -3.01439e+02 Constr. rmsd 3.16759e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13119999 vol min/aver 0.302! load imb.: force 12.2% pme mesh/force 1.043 Step Time 13120000 26240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48894e+03 2.41681e+04 1.69140e+04 1.42425e+02 2.88310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38215e+04 -2.07908e+03 -1.48409e+05 5.73289e+02 -1.35140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46437e+04 -8.04960e+04 3.36145e+05 3.00839e+02 1.15642e+02 Constr. rmsd 3.01867e-06 DD step 13124999 vol min/aver 0.323 load imb.: force 6.1% pme mesh/force 1.229 Step Time 13125000 26250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29596e+03 2.41497e+04 1.70344e+04 1.55126e+02 2.80941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38680e+04 -3.16287e+03 -1.47479e+05 5.92309e+02 -1.35473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52239e+04 -8.02490e+04 3.36448e+05 3.04033e+02 3.28747e+02 Constr. rmsd 3.19131e-06 DD step 13129999 vol min/aver 0.346 load imb.: force 7.4% pme mesh/force 1.209 Step Time 13130000 26260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31886e+03 2.35582e+04 1.71719e+04 1.76629e+02 2.88323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34511e+04 -2.49825e+03 -1.48607e+05 5.71714e+02 -1.35875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51966e+04 -8.06787e+04 3.36378e+05 3.03883e+02 -2.68550e+02 Constr. rmsd 3.32242e-06 DD step 13134999 vol min/aver 0.346 load imb.: force 6.2% pme mesh/force 1.233 Step Time 13135000 26270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48897e+03 2.43537e+04 1.68131e+04 1.71302e+02 2.72177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38166e+04 -2.25204e+03 -1.48301e+05 5.68990e+02 -1.35252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53912e+04 -7.98606e+04 3.36716e+05 3.04954e+02 -3.36642e+02 Constr. rmsd 3.22468e-06 DD step 13139999 vol min/aver 0.350 load imb.: force 7.1% pme mesh/force 1.220 Step Time 13140000 26280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41730e+03 2.37779e+04 1.70759e+04 1.74751e+02 2.81411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38831e+04 -2.36930e+03 -1.49326e+05 5.67580e+02 -1.36751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52593e+04 -8.14917e+04 3.36853e+05 3.04228e+02 -3.90294e+02 Constr. rmsd 3.10836e-06 DD step 13144999 vol min/aver 0.309 load imb.: force 6.1% pme mesh/force 1.211 Step Time 13145000 26290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28316e+03 2.40603e+04 1.69624e+04 1.55894e+02 2.79803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38612e+04 -2.95754e+03 -1.47825e+05 5.59181e+02 -1.35825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43795e+04 -8.14453e+04 3.37044e+05 2.99385e+02 -5.54925e+01 Constr. rmsd 3.14952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13149999 vol min/aver 0.293! load imb.: force 8.3% pme mesh/force 1.125 Step Time 13150000 26300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36905e+03 2.35183e+04 1.67971e+04 1.53373e+02 2.83379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38641e+04 -2.55705e+03 -1.47740e+05 6.13835e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49872e+04 -8.08885e+04 3.37026e+05 3.02730e+02 -1.27031e+01 Constr. rmsd 3.19379e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 13154999 vol min/aver 0.372! load imb.: force 4.9% pme mesh/force 1.208 Step Time 13155000 26310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51797e+03 2.41800e+04 1.67852e+04 1.97118e+02 2.94354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35519e+04 -2.78204e+03 -1.47513e+05 5.39651e+02 -1.34683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57078e+04 -7.89752e+04 3.37234e+05 3.06697e+02 2.27809e+02 Constr. rmsd 3.45559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13159999 vol min/aver 0.291! load imb.: force 8.2% pme mesh/force 1.181 Step Time 13160000 26320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25374e+03 2.42877e+04 1.70007e+04 1.75040e+02 2.79397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36299e+04 -1.54334e+03 -1.49356e+05 5.62446e+02 -1.35455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50676e+04 -8.03878e+04 3.37374e+05 3.03173e+02 1.11939e+02 Constr. rmsd 3.12044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13164999 vol min/aver 0.346! load imb.: force 6.6% pme mesh/force 1.210 Step Time 13165000 26330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34448e+03 2.40537e+04 1.68826e+04 1.62893e+02 2.80360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38391e+04 -2.39308e+03 -1.48899e+05 5.41779e+02 -1.36342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52062e+04 -8.11359e+04 3.37493e+05 3.03936e+02 -2.17488e+01 Constr. rmsd 3.09532e-06 DD step 13169999 vol min/aver 0.361 load imb.: force 4.8% pme mesh/force 1.219 Step Time 13170000 26340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26623e+03 2.41433e+04 1.69666e+04 1.88701e+02 2.92111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35587e+04 -2.70531e+03 -1.48522e+05 5.91507e+02 -1.35708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58412e+04 -7.98670e+04 3.37715e+05 3.07432e+02 5.91339e+02 Constr. rmsd 3.20267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13174999 vol min/aver 0.354! load imb.: force 6.8% pme mesh/force 1.249 Step Time 13175000 26350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52400e+03 2.40069e+04 1.70603e+04 1.75859e+02 2.77597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39655e+04 -2.63873e+03 -1.47408e+05 5.81204e+02 -1.34888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50179e+04 -7.98702e+04 3.37718e+05 3.02899e+02 -2.63284e+02 Constr. rmsd 3.18382e-06 DD step 13179999 vol min/aver 0.332 load imb.: force 10.2% pme mesh/force 1.207 Step Time 13180000 26360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42695e+03 2.39767e+04 1.68602e+04 1.72501e+02 2.82200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35249e+04 -2.44001e+03 -1.48701e+05 5.94484e+02 -1.35814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53394e+04 -8.04742e+04 3.37976e+05 3.04669e+02 -2.87173e+02 Constr. rmsd 3.20651e-06 DD step 13184999 vol min/aver 0.359 load imb.: force 6.6% pme mesh/force 1.205 Step Time 13185000 26370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29878e+03 2.42662e+04 1.68223e+04 1.51564e+02 2.82699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36598e+04 -2.89167e+03 -1.47762e+05 5.77956e+02 -1.35370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55756e+04 -7.97945e+04 3.38267e+05 3.05970e+02 2.72991e+02 Constr. rmsd 3.11057e-06 DD step 13189999 vol min/aver 0.392 load imb.: force 5.7% pme mesh/force 1.279 Step Time 13190000 26380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29725e+03 2.41089e+04 1.69604e+04 1.62523e+02 2.85244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37241e+04 -2.43053e+03 -1.48740e+05 5.42267e+02 -1.35970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48015e+04 -8.11690e+04 3.38355e+05 3.01708e+02 6.45434e+02 Constr. rmsd 3.13660e-06 DD step 13194999 vol min/aver 0.329 load imb.: force 5.4% pme mesh/force 1.239 Step Time 13195000 26390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45912e+03 2.43638e+04 1.68577e+04 1.45207e+02 2.79250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38128e+04 -2.38032e+03 -1.47690e+05 5.71148e+02 -1.34694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54764e+04 -7.92172e+04 3.38358e+05 3.05423e+02 -1.41095e+02 Constr. rmsd 3.21413e-06 DD step 13199999 vol min/aver 0.333 load imb.: force 5.5% pme mesh/force 1.191 Step Time 13200000 26400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33234e+03 2.39508e+04 1.67704e+04 1.87371e+02 2.83543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37571e+04 -2.26393e+03 -1.48371e+05 5.65201e+02 -1.35750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47523e+04 -8.09981e+04 3.38684e+05 3.01437e+02 1.37254e+02 Constr. rmsd 3.33843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13204999 vol min/aver 0.335! load imb.: force 12.9% pme mesh/force 1.232 Step Time 13205000 26410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47727e+03 2.41338e+04 1.69940e+04 1.61256e+02 2.83156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36834e+04 -2.23422e+03 -1.48044e+05 5.86626e+02 -1.34777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54569e+04 -7.93202e+04 3.38689e+05 3.05316e+02 3.73741e+01 Constr. rmsd 3.28290e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13209999 vol min/aver 0.311! load imb.: force 5.1% pme mesh/force 1.235 Step Time 13210000 26420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20946e+03 2.42248e+04 1.70344e+04 1.64472e+02 2.86711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39953e+04 -2.16801e+03 -1.48268e+05 5.88275e+02 -1.35343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53039e+04 -8.00393e+04 3.39054e+05 3.04473e+02 4.49911e+02 Constr. rmsd 3.18235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13214999 vol min/aver 0.338! load imb.: force 5.7% pme mesh/force 1.224 Step Time 13215000 26430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36983e+03 2.35816e+04 1.68755e+04 1.43961e+02 2.88078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35461e+04 -2.08998e+03 -1.48942e+05 5.89886e+02 -1.36136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42223e+04 -8.19142e+04 3.38910e+05 2.98519e+02 -2.12405e+02 Constr. rmsd 3.24126e-06 DD step 13219999 vol min/aver 0.383 load imb.: force 8.8% pme mesh/force 1.195 Step Time 13220000 26440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39607e+03 2.39871e+04 1.70149e+04 1.89696e+02 2.80944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37579e+04 -2.91298e+03 -1.47513e+05 5.26840e+02 -1.35260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56878e+04 -7.95720e+04 3.39365e+05 3.06587e+02 1.03768e+01 Constr. rmsd 3.22441e-06 DD step 13224999 vol min/aver 0.379 load imb.: force 6.7% pme mesh/force 1.233 Step Time 13225000 26450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09764e+03 2.41376e+04 1.70099e+04 2.08439e+02 2.72110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39915e+04 -2.23964e+03 -1.47925e+05 6.07756e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55630e+04 -7.98111e+04 3.39320e+05 3.05900e+02 2.21761e+01 Constr. rmsd 3.28713e-06 DD step 13229999 vol min/aver 0.328 load imb.: force 9.9% pme mesh/force 1.197 Step Time 13230000 26460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22887e+03 2.42904e+04 1.69458e+04 1.73259e+02 2.82767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39094e+04 -2.32972e+03 -1.48300e+05 5.90679e+02 -1.35483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55218e+04 -7.99611e+04 3.39721e+05 3.05673e+02 5.65354e+02 Constr. rmsd 3.17491e-06 DD step 13234999 vol min/aver 0.336 load imb.: force 5.6% pme mesh/force 1.200 Step Time 13235000 26470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26362e+03 2.42658e+04 1.67254e+04 1.72120e+02 2.86047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40155e+04 -2.00025e+03 -1.49155e+05 5.53367e+02 -1.36330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49617e+04 -8.13682e+04 3.39717e+05 3.02589e+02 3.39376e+02 Constr. rmsd 3.02004e-06 DD step 13239999 vol min/aver 0.403 load imb.: force 9.4% pme mesh/force 1.186 Step Time 13240000 26480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16369e+03 2.40362e+04 1.67993e+04 1.89324e+02 2.84405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36439e+04 -2.16200e+03 -1.49060e+05 5.59626e+02 -1.36274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50991e+04 -8.11745e+04 3.39727e+05 3.03346e+02 6.87436e+01 Constr. rmsd 3.23090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13244999 vol min/aver 0.389! load imb.: force 8.4% pme mesh/force 1.189 Step Time 13245000 26490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21978e+03 2.41580e+04 1.68918e+04 1.50323e+02 2.83602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37893e+04 -2.48401e+03 -1.48372e+05 5.86407e+02 -1.35803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47018e+04 -8.11010e+04 3.39990e+05 3.01159e+02 -3.03742e+02 Constr. rmsd 3.24191e-06 DD step 13249999 vol min/aver 0.354 load imb.: force 24.0% pme mesh/force 1.025 Step Time 13250000 26500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34338e+03 2.37380e+04 1.69538e+04 1.47722e+02 2.81635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38636e+04 -2.39517e+03 -1.48732e+05 5.54518e+02 -1.36437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41990e+04 -8.22384e+04 3.40192e+05 2.98391e+02 -2.29503e+02 Constr. rmsd 3.28418e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13254999 vol min/aver 0.333! load imb.: force 9.2% pme mesh/force 1.227 Step Time 13255000 26510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21001e+03 2.39684e+04 1.69507e+04 1.65363e+02 2.84267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37302e+04 -2.45113e+03 -1.48571e+05 5.68396e+02 -1.36047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46730e+04 -8.13743e+04 3.40313e+05 3.01000e+02 -5.73694e+02 Constr. rmsd 3.14708e-06 DD step 13259999 vol min/aver 0.366 load imb.: force 9.9% pme mesh/force 1.281 Step Time 13260000 26520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33939e+03 2.39272e+04 1.69848e+04 1.75741e+02 2.77185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37162e+04 -2.83477e+03 -1.47902e+05 5.82406e+02 -1.35671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44285e+04 -8.12428e+04 3.40533e+05 2.99654e+02 2.12259e+01 Constr. rmsd 3.08051e-06 DD step 13264999 vol min/aver 0.299 load imb.: force 6.7% pme mesh/force 1.268 Step Time 13265000 26530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42276e+03 2.39994e+04 1.68628e+04 1.69884e+02 2.90046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36063e+04 -2.54921e+03 -1.47585e+05 5.29443e+02 -1.34856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57526e+04 -7.91032e+04 3.40522e+05 3.06944e+02 4.09737e+02 Constr. rmsd 3.21383e-06 DD step 13269999 vol min/aver 0.330 load imb.: force 6.8% pme mesh/force 1.228 Step Time 13270000 26540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36730e+03 2.42676e+04 1.70012e+04 1.89155e+02 2.80295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41920e+04 -2.29027e+03 -1.48074e+05 5.37339e+02 -1.35390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50128e+04 -8.03777e+04 3.41039e+05 3.02871e+02 1.23856e+02 Constr. rmsd 3.26344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13274999 vol min/aver 0.308! load imb.: force 6.4% pme mesh/force 1.231 Step Time 13275000 26550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35392e+03 2.38847e+04 1.68053e+04 1.51069e+02 2.84724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40867e+04 -1.81554e+03 -1.49043e+05 5.75191e+02 -1.36328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58871e+04 -8.04412e+04 3.41217e+05 3.07684e+02 6.48730e+02 Constr. rmsd 3.26966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13279999 vol min/aver 0.303! load imb.: force 6.4% pme mesh/force 1.193 Step Time 13280000 26560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40820e+03 2.41248e+04 1.68142e+04 1.90479e+02 2.79304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35328e+04 -2.23435e+03 -1.48051e+05 5.84013e+02 -1.34903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60001e+04 -7.89030e+04 3.41211e+05 3.08306e+02 4.56693e+01 Constr. rmsd 3.27042e-06 DD step 13284999 vol min/aver 0.333 load imb.: force 5.6% pme mesh/force 1.197 Step Time 13285000 26570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64470e+03 2.41468e+04 1.70684e+04 1.99149e+02 2.79535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39846e+04 -2.25738e+03 -1.47994e+05 6.15859e+02 -1.34766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52531e+04 -7.95128e+04 3.41416e+05 3.04194e+02 -1.45974e+02 Constr. rmsd 3.30123e-06 DD step 13289999 vol min/aver 0.329 load imb.: force 6.3% pme mesh/force 1.183 Step Time 13290000 26580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27752e+03 2.42667e+04 1.68904e+04 2.12665e+02 2.77383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40225e+04 -2.01145e+03 -1.49175e+05 5.88433e+02 -1.36200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51430e+04 -8.10569e+04 3.41793e+05 3.03588e+02 9.25867e+01 Constr. rmsd 3.16212e-06 DD step 13294999 vol min/aver 0.332 load imb.: force 6.7% pme mesh/force 1.186 Step Time 13295000 26590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28531e+03 2.40241e+04 1.70401e+04 1.89161e+02 2.82280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36990e+04 -2.86934e+03 -1.48155e+05 5.60685e+02 -1.35801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45580e+04 -8.12429e+04 3.41630e+05 3.00367e+02 -3.30663e+02 Constr. rmsd 3.18509e-06 DD step 13299999 vol min/aver 0.323 load imb.: force 26.3% pme mesh/force 1.032 Step Time 13300000 26600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30065e+03 2.40234e+04 1.69640e+04 1.48240e+02 2.74602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34231e+04 -2.52704e+03 -1.48882e+05 5.63862e+02 -1.36086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50876e+04 -8.09989e+04 3.42068e+05 3.03283e+02 -9.61987e+01 Constr. rmsd 3.25050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13304999 vol min/aver 0.295! load imb.: force 6.1% pme mesh/force 1.207 Step Time 13305000 26610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34600e+03 2.36423e+04 1.69446e+04 1.73496e+02 2.87977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38280e+04 -1.89029e+03 -1.49009e+05 5.57747e+02 -1.36183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56144e+04 -8.05690e+04 3.42064e+05 3.06183e+02 3.02281e+02 Constr. rmsd 3.08399e-06 DD step 13309999 vol min/aver 0.306 load imb.: force 5.7% pme mesh/force 1.250 Step Time 13310000 26620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41427e+03 2.42631e+04 1.68779e+04 2.01878e+02 2.80894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34339e+04 -3.02570e+03 -1.47257e+05 5.23148e+02 -1.34628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48943e+04 -7.97336e+04 3.42088e+05 3.02218e+02 -7.30512e+02 Constr. rmsd 3.27158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13314999 vol min/aver 0.287! load imb.: force 7.9% pme mesh/force 1.228 Step Time 13315000 26630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22518e+03 2.36004e+04 1.70215e+04 1.57967e+02 2.79523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36920e+04 -3.06166e+03 -1.48384e+05 5.32956e+02 -1.36805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46731e+04 -8.21316e+04 3.42278e+05 3.01001e+02 -5.19172e+02 Constr. rmsd 3.25902e-06 DD step 13319999 vol min/aver 0.303 load imb.: force 7.8% pme mesh/force 1.256 Step Time 13320000 26640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49302e+03 2.41005e+04 1.70559e+04 1.87408e+02 2.83880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35786e+04 -2.71767e+03 -1.47963e+05 5.71137e+02 -1.35013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51080e+04 -7.99047e+04 3.42471e+05 3.03395e+02 1.24418e+02 Constr. rmsd 3.25912e-06 DD step 13324999 vol min/aver 0.312 load imb.: force 7.1% pme mesh/force 1.241 Step Time 13325000 26650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30679e+03 2.37222e+04 1.69541e+04 1.91263e+02 2.75139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38315e+04 -2.39848e+03 -1.48991e+05 5.63151e+02 -1.36732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40132e+04 -8.27187e+04 3.42690e+05 2.97368e+02 -4.89068e+01 Constr. rmsd 3.11121e-06 DD step 13329999 vol min/aver 0.294 load imb.: force 7.9% pme mesh/force 1.268 Step Time 13330000 26660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39633e+03 2.44368e+04 1.69325e+04 1.59448e+02 2.86983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35808e+04 -3.28194e+03 -1.46925e+05 5.54502e+02 -1.34439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58408e+04 -7.85977e+04 3.42797e+05 3.07430e+02 7.21087e+01 Constr. rmsd 3.06608e-06 DD step 13334999 vol min/aver 0.330 load imb.: force 6.1% pme mesh/force 1.184 Step Time 13335000 26670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34440e+03 2.35493e+04 1.67831e+04 1.76876e+02 2.81315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38068e+04 -2.94773e+03 -1.48433e+05 5.33532e+02 -1.36987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48023e+04 -8.21851e+04 3.43069e+05 3.01712e+02 6.64615e+01 Constr. rmsd 3.15197e-06 DD step 13339999 vol min/aver 0.377 load imb.: force 6.4% pme mesh/force 1.190 Step Time 13340000 26680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26080e+03 2.35934e+04 1.68422e+04 1.82939e+02 2.82689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31503e+04 -1.87195e+03 -1.49779e+05 5.77609e+02 -1.36517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46832e+04 -8.18340e+04 3.43180e+05 3.01057e+02 2.46185e+02 Constr. rmsd 3.29403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13344999 vol min/aver 0.303! load imb.: force 8.3% pme mesh/force 1.208 Step Time 13345000 26690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29091e+03 2.40517e+04 1.68238e+04 1.49876e+02 2.75664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33460e+04 -1.88303e+03 -1.49505e+05 5.78270e+02 -1.36083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54716e+04 -8.06116e+04 3.43304e+05 3.05397e+02 -2.24803e+01 Constr. rmsd 3.13843e-06 DD step 13349999 vol min/aver 0.325 load imb.: force 5.8% pme mesh/force 1.233 Step Time 13350000 26700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44938e+03 2.38753e+04 1.67186e+04 1.78625e+02 2.76235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33397e+04 -2.24625e+03 -1.48904e+05 6.06109e+02 -1.35899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49168e+04 -8.09826e+04 3.43296e+05 3.02343e+02 -6.11138e+02 Constr. rmsd 3.14751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13354999 vol min/aver 0.300! load imb.: force 17.5% pme mesh/force 1.129 Step Time 13355000 26710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22832e+03 2.38455e+04 1.68180e+04 1.75146e+02 2.80500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34061e+04 -3.09161e+03 -1.48275e+05 5.37916e+02 -1.36363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47388e+04 -8.16242e+04 3.43536e+05 3.01362e+02 -2.25924e+02 Constr. rmsd 3.18736e-06 DD step 13359999 vol min/aver 0.316 load imb.: force 8.9% pme mesh/force 1.184 Step Time 13360000 26720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36889e+03 2.38998e+04 1.66519e+04 1.66526e+02 2.95283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38461e+04 -2.07210e+03 -1.48231e+05 5.96363e+02 -1.35513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55411e+04 -7.99718e+04 3.43428e+05 3.05779e+02 3.35434e+02 Constr. rmsd 3.41963e-06 DD step 13364999 vol min/aver 0.313 load imb.: force 4.9% pme mesh/force 1.231 Step Time 13365000 26730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48749e+03 2.42332e+04 1.68732e+04 1.60379e+02 2.80096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35766e+04 -2.17154e+03 -1.49343e+05 5.81441e+02 -1.35954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44533e+04 -8.15006e+04 3.43918e+05 2.99791e+02 -1.65548e+02 Constr. rmsd 3.12553e-06 DD step 13369999 vol min/aver 0.292 load imb.: force 10.9% pme mesh/force 1.291 Step Time 13370000 26740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28847e+03 2.41299e+04 1.68410e+04 1.76451e+02 2.89178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34623e+04 -2.10766e+03 -1.48317e+05 5.47400e+02 -1.35012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51738e+04 -7.98382e+04 3.43780e+05 3.03757e+02 1.38078e+02 Constr. rmsd 3.16837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13374999 vol min/aver 0.293! load imb.: force 7.6% pme mesh/force 1.259 Step Time 13375000 26750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32952e+03 2.39512e+04 1.69430e+04 1.67618e+02 2.83263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33407e+04 -2.16827e+03 -1.48632e+05 5.60925e+02 -1.35357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55741e+04 -7.97825e+04 3.44019e+05 3.05961e+02 2.06604e+02 Constr. rmsd 3.12577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13379999 vol min/aver 0.301! load imb.: force 6.8% pme mesh/force 1.208 Step Time 13380000 26760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41724e+03 2.40349e+04 1.69944e+04 1.90000e+02 2.86980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31587e+04 -2.66096e+03 -1.48771e+05 6.14419e+02 -1.35470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54083e+04 -8.00616e+04 3.44306e+05 3.05049e+02 2.49930e+02 Constr. rmsd 3.18942e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13384999 vol min/aver 0.304! load imb.: force 6.1% pme mesh/force 1.173 Step Time 13385000 26770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38126e+03 2.39102e+04 1.66560e+04 1.68502e+02 2.76660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31322e+04 -2.37650e+03 -1.48225e+05 5.91674e+02 -1.35259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50732e+04 -8.01861e+04 3.44441e+05 3.03203e+02 -3.56599e+02 Constr. rmsd 3.18407e-06 DD step 13389999 vol min/aver 0.327 load imb.: force 6.0% pme mesh/force 1.238 Step Time 13390000 26780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50477e+03 2.45005e+04 1.68875e+04 1.78300e+02 2.86814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34804e+04 -2.07331e+03 -1.48598e+05 5.75828e+02 -1.34636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55886e+04 -7.90479e+04 3.44842e+05 3.06041e+02 5.80605e+02 Constr. rmsd 3.24456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13394999 vol min/aver 0.296! load imb.: force 8.4% pme mesh/force 1.216 Step Time 13395000 26790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28821e+03 2.39691e+04 1.66459e+04 1.79682e+02 2.78590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35673e+04 -2.41132e+03 -1.47979e+05 5.47947e+02 -1.35541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58308e+04 -7.97100e+04 3.44740e+05 3.07375e+02 -1.17884e+02 Constr. rmsd 3.07882e-06 DD step 13399999 vol min/aver 0.323 load imb.: force 5.1% pme mesh/force 1.210 Step Time 13400000 26800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49925e+03 2.43422e+04 1.66795e+04 1.60434e+02 2.90774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36782e+04 -1.90913e+03 -1.48241e+05 6.07697e+02 -1.34632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57401e+04 -7.88916e+04 3.45009e+05 3.06875e+02 3.46144e+02 Constr. rmsd 3.21489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13404999 vol min/aver 0.301! load imb.: force 6.5% pme mesh/force 1.181 Step Time 13405000 26810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28901e+03 2.44731e+04 1.68581e+04 1.68983e+02 2.89394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35343e+04 -2.00689e+03 -1.48574e+05 5.35450e+02 -1.34897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46704e+04 -8.02265e+04 3.45134e+05 3.00986e+02 5.36997e+01 Constr. rmsd 3.17073e-06 DD step 13409999 vol min/aver 0.324 load imb.: force 9.0% pme mesh/force 1.235 Step Time 13410000 26820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29196e+03 2.39434e+04 1.67906e+04 2.01357e+02 2.89155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38689e+04 -2.39892e+03 -1.48336e+05 5.71108e+02 -1.35914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47878e+04 -8.11258e+04 3.45291e+05 3.01632e+02 3.39838e+02 Constr. rmsd 3.11637e-06 DD step 13414999 vol min/aver 0.318 load imb.: force 5.0% pme mesh/force 1.209 Step Time 13415000 26830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31150e+03 2.40353e+04 1.68267e+04 1.94266e+02 2.91102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33782e+04 -2.55974e+03 -1.48321e+05 5.96826e+02 -1.35383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51523e+04 -8.02311e+04 3.45444e+05 3.03639e+02 2.20602e+02 Constr. rmsd 3.39126e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13419999 vol min/aver 0.312! load imb.: force 10.9% pme mesh/force 1.201 Step Time 13420000 26840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63090e+03 2.39803e+04 1.66619e+04 2.12185e+02 2.85737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31986e+04 -2.53542e+03 -1.47930e+05 5.46768e+02 -1.34774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46796e+04 -8.00949e+04 3.45739e+05 3.01037e+02 8.46528e+01 Constr. rmsd 3.24684e-06 DD step 13424999 vol min/aver 0.349 load imb.: force 9.4% pme mesh/force 1.201 Step Time 13425000 26850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46799e+03 2.40335e+04 1.65474e+04 2.31729e+02 2.69975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33722e+04 -1.85304e+03 -1.50030e+05 5.63277e+02 -1.36711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46176e+04 -8.20936e+04 3.45958e+05 3.00695e+02 2.57074e+02 Constr. rmsd 3.18154e-06 DD step 13429999 vol min/aver 0.326 load imb.: force 5.9% pme mesh/force 1.294 Step Time 13430000 26860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23600e+03 2.38600e+04 1.66827e+04 1.42443e+02 2.80746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36197e+04 -1.84195e+03 -1.49145e+05 5.89359e+02 -1.36289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48027e+04 -8.14861e+04 3.45847e+05 3.01714e+02 2.99217e+02 Constr. rmsd 3.29811e-06 DD step 13434999 vol min/aver 0.334 load imb.: force 6.9% pme mesh/force 1.184 Step Time 13435000 26870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39662e+03 2.41939e+04 1.68308e+04 1.58074e+02 2.90142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37349e+04 -1.87239e+03 -1.49154e+05 5.98620e+02 -1.35682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50766e+04 -8.06051e+04 3.46127e+05 3.03222e+02 2.97733e+02 Constr. rmsd 3.22262e-06 DD step 13439999 vol min/aver 0.362 load imb.: force 8.3% pme mesh/force 1.250 Step Time 13440000 26880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48282e+03 2.38992e+04 1.66565e+04 1.68478e+02 2.78019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35076e+04 -2.02853e+03 -1.49233e+05 5.30657e+02 -1.36252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49355e+04 -8.13163e+04 3.46189e+05 3.02445e+02 -9.33478e+01 Constr. rmsd 3.27868e-06 DD step 13444999 vol min/aver 0.374 load imb.: force 5.9% pme mesh/force 1.212 Step Time 13445000 26890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36448e+03 2.38977e+04 1.66968e+04 1.69714e+02 2.68839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35816e+04 -2.62869e+03 -1.47826e+05 6.06478e+02 -1.35613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46615e+04 -8.09514e+04 3.46446e+05 3.00937e+02 -1.47022e+02 Constr. rmsd 3.20300e-06 DD step 13449999 vol min/aver 0.340 load imb.: force 4.9% pme mesh/force 1.215 Step Time 13450000 26900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39398e+03 2.41539e+04 1.66219e+04 1.98744e+02 2.72893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33721e+04 -2.21433e+03 -1.49071e+05 5.84891e+02 -1.35975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51989e+04 -8.07758e+04 3.46696e+05 3.03896e+02 -1.32949e+02 Constr. rmsd 3.19440e-06 DD step 13454999 vol min/aver 0.372 load imb.: force 7.1% pme mesh/force 1.243 Step Time 13455000 26910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43813e+03 2.39070e+04 1.66335e+04 1.84507e+02 2.71979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32312e+04 -2.20241e+03 -1.49680e+05 5.69695e+02 -1.36661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46082e+04 -8.20525e+04 3.46814e+05 3.00643e+02 -2.86686e+02 Constr. rmsd 3.08604e-06 DD step 13459999 vol min/aver 0.331 load imb.: force 5.9% pme mesh/force 1.218 Step Time 13460000 26920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32070e+03 2.40940e+04 1.66911e+04 2.06692e+02 2.81591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34385e+04 -2.22997e+03 -1.48988e+05 5.37796e+02 -1.35990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50051e+04 -8.09854e+04 3.46944e+05 3.02828e+02 2.18717e+02 Constr. rmsd 3.24622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13464999 vol min/aver 0.316! load imb.: force 6.8% pme mesh/force 1.199 Step Time 13465000 26930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49349e+03 2.40672e+04 1.68343e+04 1.56387e+02 2.79272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38700e+04 -2.72012e+03 -1.48336e+05 5.66523e+02 -1.36016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60385e+04 -7.99772e+04 3.47246e+05 3.08518e+02 2.83794e+02 Constr. rmsd 3.29474e-06 DD step 13469999 vol min/aver 0.370 load imb.: force 5.8% pme mesh/force 1.191 Step Time 13470000 26940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26732e+03 2.44027e+04 1.67440e+04 1.74282e+02 2.86326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37778e+04 -2.85739e+03 -1.47770e+05 5.54315e+02 -1.35400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54121e+04 -7.99876e+04 3.47088e+05 3.05069e+02 -3.80813e+02 Constr. rmsd 3.33271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13474999 vol min/aver 0.312! load imb.: force 7.1% pme mesh/force 1.204 Step Time 13475000 26950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42111e+03 2.40457e+04 1.68828e+04 1.65094e+02 2.79152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36063e+04 -1.93647e+03 -1.48548e+05 5.43859e+02 -1.35240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53270e+04 -7.99134e+04 3.47215e+05 3.04601e+02 1.21787e+02 Constr. rmsd 3.17916e-06 DD step 13479999 vol min/aver 0.301 load imb.: force 6.1% pme mesh/force 1.193 Step Time 13480000 26960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46897e+03 2.42421e+04 1.70202e+04 2.00375e+02 2.70152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37594e+04 -2.72700e+03 -1.48113e+05 5.66675e+02 -1.35400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55980e+04 -7.98020e+04 3.47501e+05 3.06093e+02 -7.71560e+02 Constr. rmsd 3.29744e-06 DD step 13484999 vol min/aver 0.399 load imb.: force 11.5% pme mesh/force 1.283 Step Time 13485000 26970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34288e+03 2.42823e+04 1.68983e+04 1.90463e+02 2.89300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37781e+04 -2.39551e+03 -1.47554e+05 5.90712e+02 -1.34530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56087e+04 -7.89215e+04 3.47637e+05 3.06152e+02 2.23981e+02 Constr. rmsd 3.19075e-06 DD step 13489999 vol min/aver 0.405 load imb.: force 8.0% pme mesh/force 1.192 Step Time 13490000 26980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42021e+03 2.37657e+04 1.67895e+04 2.20821e+02 2.81367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39476e+04 -2.28806e+03 -1.49003e+05 5.57236e+02 -1.36672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56294e+04 -8.10425e+04 3.47893e+05 3.06266e+02 -1.96734e+02 Constr. rmsd 3.21665e-06 DD step 13494999 vol min/aver 0.360 load imb.: force 5.4% pme mesh/force 1.203 Step Time 13495000 26990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38810e+03 2.40926e+04 1.67652e+04 1.58040e+02 2.77725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37786e+04 -3.21432e+03 -1.47034e+05 5.94161e+02 -1.35251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48926e+04 -8.03589e+04 3.47965e+05 3.02209e+02 -2.87439e+02 Constr. rmsd 3.32015e-06 DD step 13499999 vol min/aver 0.444 load imb.: force 10.3% pme mesh/force 1.224 Step Time 13500000 27000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20770e+03 2.37879e+04 1.68948e+04 1.48344e+02 2.80836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38167e+04 -2.00071e+03 -1.49575e+05 5.39745e+02 -1.37006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44341e+04 -8.25717e+04 3.48193e+05 2.99685e+02 -3.78241e+02 Constr. rmsd 3.09761e-06 DD step 13504999 vol min/aver 0.354 load imb.: force 5.1% pme mesh/force 1.252 Step Time 13505000 27010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49208e+03 2.41057e+04 1.69430e+04 1.65489e+02 2.88239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37273e+04 -1.66713e+03 -1.48537e+05 5.69434e+02 -1.34773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50617e+04 -7.97113e+04 3.48212e+05 3.03140e+02 2.21361e+02 Constr. rmsd 3.21895e-06 DD step 13509999 vol min/aver 0.398 load imb.: force 9.2% pme mesh/force 1.169 Step Time 13510000 27020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18927e+03 2.37735e+04 1.69516e+04 1.60268e+02 2.80501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38659e+04 -2.86205e+03 -1.48379e+05 5.61090e+02 -1.36666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46259e+04 -8.20398e+04 3.48612e+05 3.00741e+02 2.65605e+01 Constr. rmsd 3.14634e-06 DD step 13514999 vol min/aver 0.322 load imb.: force 11.9% pme mesh/force 1.241 Step Time 13515000 27030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27375e+03 2.40895e+04 1.67402e+04 2.02573e+02 2.68525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39836e+04 -2.40252e+03 -1.48566e+05 5.82201e+02 -1.36379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57124e+04 -8.06663e+04 3.48651e+05 3.06722e+02 -1.18017e+02 Constr. rmsd 3.17990e-06 DD step 13519999 vol min/aver 0.318 load imb.: force 8.4% pme mesh/force 1.217 Step Time 13520000 27040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50452e+03 2.44256e+04 1.69605e+04 1.73801e+02 2.78978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37944e+04 -2.34729e+03 -1.48235e+05 6.16368e+02 -1.34906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48898e+04 -8.00162e+04 3.48868e+05 3.02194e+02 3.26876e+02 Constr. rmsd 3.19528e-06 DD step 13524999 vol min/aver 0.344 load imb.: force 9.7% pme mesh/force 1.164 Step Time 13525000 27050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47419e+03 2.38293e+04 1.71864e+04 1.48624e+02 2.95665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36024e+04 -2.81849e+03 -1.48192e+05 5.61348e+02 -1.35457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52981e+04 -8.01587e+04 3.49197e+05 3.04442e+02 2.73151e+02 Constr. rmsd 3.27492e-06 DD step 13529999 vol min/aver 0.377 load imb.: force 7.4% pme mesh/force 1.195 Step Time 13530000 27060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19141e+03 2.41862e+04 1.71144e+04 1.40726e+02 2.76633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39428e+04 -2.07096e+03 -1.48603e+05 5.84954e+02 -1.35633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56299e+04 -8.00031e+04 3.49312e+05 3.06269e+02 7.36512e+02 Constr. rmsd 3.21276e-06 DD step 13534999 vol min/aver 0.399 load imb.: force 5.5% pme mesh/force 1.226 Step Time 13535000 27070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31230e+03 2.38359e+04 1.69316e+04 1.88452e+02 2.88387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36249e+04 -1.84653e+03 -1.49755e+05 5.70894e+02 -1.36503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51489e+04 -8.13544e+04 3.49578e+05 3.03620e+02 5.98572e+02 Constr. rmsd 3.09639e-06 DD step 13539999 vol min/aver 0.358 load imb.: force 5.9% pme mesh/force 1.219 Step Time 13540000 27080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34005e+03 2.36435e+04 1.70134e+04 1.77964e+02 2.91680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40128e+04 -2.17289e+03 -1.49189e+05 5.72307e+02 -1.36710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52839e+04 -8.14265e+04 3.49662e+05 3.04364e+02 1.45058e+02 Constr. rmsd 3.15191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13544999 vol min/aver 0.345! load imb.: force 7.7% pme mesh/force 1.226 Step Time 13545000 27090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17519e+03 2.39312e+04 1.68920e+04 1.87745e+02 2.92894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39345e+04 -2.59027e+03 -1.48143e+05 5.65086e+02 -1.35988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47922e+04 -8.11953e+04 3.49515e+05 3.01656e+02 1.25417e+02 Constr. rmsd 3.16172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13549999 vol min/aver 0.387! load imb.: force 7.6% pme mesh/force 1.291 Step Time 13550000 27100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42530e+03 2.43923e+04 1.68233e+04 1.52889e+02 2.79813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37725e+04 -1.25930e+03 -1.49262e+05 5.63030e+02 -1.35139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46387e+04 -8.05006e+04 3.49705e+05 3.00811e+02 2.96972e+02 Constr. rmsd 3.10656e-06 DD step 13554999 vol min/aver 0.333 load imb.: force 5.1% pme mesh/force 1.220 Step Time 13555000 27110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34285e+03 2.39680e+04 1.68728e+04 1.72999e+02 2.84047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36252e+04 -2.19409e+03 -1.48500e+05 5.46947e+02 -1.35576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55861e+04 -7.99896e+04 3.49942e+05 3.06027e+02 2.72366e+02 Constr. rmsd 3.35068e-06 DD step 13559999 vol min/aver 0.411 load imb.: force 6.6% pme mesh/force 1.228 Step Time 13560000 27120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35460e+03 2.35799e+04 1.68497e+04 1.89531e+02 2.71472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33380e+04 -2.36456e+03 -1.48329e+05 5.69034e+02 -1.35774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46319e+04 -8.11425e+04 3.50073e+05 3.00774e+02 -2.30468e+02 Constr. rmsd 3.07385e-06 DD step 13564999 vol min/aver 0.367 load imb.: force 10.3% pme mesh/force 1.209 Step Time 13565000 27130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35459e+03 2.37182e+04 1.70982e+04 1.89691e+02 2.82750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34913e+04 -1.98753e+03 -1.49145e+05 6.00161e+02 -1.35835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49951e+04 -8.08400e+04 3.50169e+05 3.02773e+02 1.01878e+02 Constr. rmsd 3.13679e-06 DD step 13569999 vol min/aver 0.342 load imb.: force 5.1% pme mesh/force 1.191 Step Time 13570000 27140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32514e+03 2.40309e+04 1.67634e+04 1.70046e+02 2.85967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35086e+04 -2.61286e+03 -1.48111e+05 5.77366e+02 -1.35506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47696e+04 -8.07368e+04 3.50421e+05 3.01532e+02 1.81748e+00 Constr. rmsd 3.18761e-06 DD step 13574999 vol min/aver 0.343 load imb.: force 6.1% pme mesh/force 1.243 Step Time 13575000 27150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33998e+03 2.41272e+04 1.68385e+04 1.44253e+02 2.91151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35217e+04 -2.65773e+03 -1.48050e+05 5.74758e+02 -1.35293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45690e+04 -8.07243e+04 3.50478e+05 3.00428e+02 -6.31621e+01 Constr. rmsd 3.22212e-06 DD step 13579999 vol min/aver 0.336 load imb.: force 5.9% pme mesh/force 1.183 Step Time 13580000 27160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14330e+03 2.40470e+04 1.68540e+04 1.99535e+02 2.89595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32654e+04 -1.91014e+03 -1.49388e+05 5.72336e+02 -1.35852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50962e+04 -8.07555e+04 3.50889e+05 3.03330e+02 5.84446e+02 Constr. rmsd 3.25823e-06 DD step 13584999 vol min/aver 0.333 load imb.: force 8.8% pme mesh/force 1.258 Step Time 13585000 27170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43422e+03 2.38841e+04 1.69082e+04 1.80511e+02 2.87536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35629e+04 -2.03067e+03 -1.48793e+05 6.00703e+02 -1.35504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45763e+04 -8.09276e+04 3.50906e+05 3.00468e+02 -1.53709e+02 Constr. rmsd 3.08384e-06 DD step 13589999 vol min/aver 0.347 load imb.: force 5.2% pme mesh/force 1.274 Step Time 13590000 27180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50376e+03 2.38242e+04 1.70820e+04 1.90002e+02 2.92669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31443e+04 -1.74911e+03 -1.48567e+05 5.80518e+02 -1.34354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52185e+04 -7.91351e+04 3.51044e+05 3.04004e+02 -9.15288e+01 Constr. rmsd 3.23739e-06 DD step 13594999 vol min/aver 0.350 load imb.: force 6.7% pme mesh/force 1.208 Step Time 13595000 27190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19674e+03 2.36300e+04 1.69003e+04 1.76802e+02 2.83682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35242e+04 -2.21278e+03 -1.48108e+05 5.84094e+02 -1.35520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49141e+04 -8.06059e+04 3.51250e+05 3.02328e+02 7.43904e+02 Constr. rmsd 3.15156e-06 DD step 13599999 vol min/aver 0.324 load imb.: force 5.9% pme mesh/force 1.227 Step Time 13600000 27200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47506e+03 2.34578e+04 1.70178e+04 1.74430e+02 2.79250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33736e+04 -1.91694e+03 -1.49042e+05 5.71883e+02 -1.35843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43876e+04 -8.14553e+04 3.51386e+05 2.99429e+02 -2.69402e+02 Constr. rmsd 3.09406e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13604999 vol min/aver 0.299! load imb.: force 7.6% pme mesh/force 1.200 Step Time 13605000 27210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48949e+03 2.41038e+04 1.68864e+04 1.54655e+02 2.84203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34893e+04 -1.95328e+03 -1.48707e+05 5.67346e+02 -1.35106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57946e+04 -7.93113e+04 3.51430e+05 3.07175e+02 4.16939e+01 Constr. rmsd 3.20468e-06 DD step 13609999 vol min/aver 0.319 load imb.: force 6.4% pme mesh/force 1.202 Step Time 13610000 27220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38515e+03 2.38056e+04 1.69641e+04 1.73100e+02 2.82205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35340e+04 -2.55115e+03 -1.47898e+05 5.76270e+02 -1.35257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54101e+04 -7.98470e+04 3.51641e+05 3.05058e+02 3.14960e+02 Constr. rmsd 3.42463e-06 DD step 13614999 vol min/aver 0.316 load imb.: force 6.4% pme mesh/force 1.222 Step Time 13615000 27230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30921e+03 2.35752e+04 1.70245e+04 2.21567e+02 2.86826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35974e+04 -2.37008e+03 -1.47418e+05 5.53422e+02 -1.34834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53764e+04 -7.94572e+04 3.51649e+05 3.04873e+02 -1.89326e+02 Constr. rmsd 3.30772e-06 DD step 13619999 vol min/aver 0.313 load imb.: force 5.2% pme mesh/force 1.245 Step Time 13620000 27240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46370e+03 2.40069e+04 1.68822e+04 1.81025e+02 2.86457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40685e+04 -1.88763e+03 -1.48722e+05 5.77115e+02 -1.35702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51956e+04 -8.05067e+04 3.51894e+05 3.03877e+02 8.70781e+01 Constr. rmsd 3.07644e-06 DD step 13624999 vol min/aver 0.335 load imb.: force 8.0% pme mesh/force 1.223 Step Time 13625000 27250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41357e+03 2.42295e+04 1.69224e+04 1.90690e+02 2.82712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39151e+04 -2.51881e+03 -1.48238e+05 5.57572e+02 -1.35531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50920e+04 -8.04392e+04 3.52172e+05 3.03307e+02 -3.20951e-01 Constr. rmsd 3.17509e-06 DD step 13629999 vol min/aver 0.315 load imb.: force 6.1% pme mesh/force 1.319 Step Time 13630000 27260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37072e+03 2.38966e+04 1.69165e+04 1.58019e+02 2.91407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35401e+04 -2.27634e+03 -1.49011e+05 5.86396e+02 -1.35986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44958e+04 -8.14898e+04 3.52386e+05 3.00024e+02 2.97806e+02 Constr. rmsd 3.23700e-06 DD step 13634999 vol min/aver 0.365 load imb.: force 4.8% pme mesh/force 1.230 Step Time 13635000 27270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45768e+03 2.39903e+04 1.68618e+04 1.54561e+02 2.76519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36622e+04 -2.52014e+03 -1.47833e+05 5.82452e+02 -1.35203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59271e+04 -7.92761e+04 3.52615e+05 3.07904e+02 -1.77682e+02 Constr. rmsd 3.29469e-06 DD step 13639999 vol min/aver 0.340 load imb.: force 8.0% pme mesh/force 1.208 Step Time 13640000 27280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43969e+03 2.34655e+04 1.69746e+04 1.70909e+02 2.80903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36897e+04 -2.01422e+03 -1.48373e+05 5.94475e+02 -1.35623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52749e+04 -8.03481e+04 3.52698e+05 3.04314e+02 -2.37636e+02 Constr. rmsd 3.17923e-06 DD step 13644999 vol min/aver 0.315 load imb.: force 6.1% pme mesh/force 1.260 Step Time 13645000 27290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28431e+03 2.38487e+04 1.70600e+04 1.76232e+02 2.75238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35388e+04 -2.07635e+03 -1.49473e+05 5.75980e+02 -1.36390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48101e+04 -8.15800e+04 3.53006e+05 3.01755e+02 6.47932e+01 Constr. rmsd 3.21952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13649999 vol min/aver 0.295! load imb.: force 10.9% pme mesh/force 1.209 Step Time 13650000 27300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37093e+03 2.41476e+04 1.67757e+04 1.82717e+02 2.75249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32290e+04 -1.92964e+03 -1.49471e+05 5.78915e+02 -1.35821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43692e+04 -8.14522e+04 3.53163e+05 2.99327e+02 -3.25080e+02 Constr. rmsd 3.14380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13654999 vol min/aver 0.334! load imb.: force 4.2% pme mesh/force 1.215 Step Time 13655000 27310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17783e+03 2.39273e+04 1.68392e+04 1.87461e+02 2.86670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35803e+04 -2.51909e+03 -1.48912e+05 5.84357e+02 -1.36429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50751e+04 -8.13537e+04 3.53307e+05 3.03214e+02 -1.10311e+01 Constr. rmsd 3.10914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13659999 vol min/aver 0.309! load imb.: force 7.4% pme mesh/force 1.224 Step Time 13660000 27320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38551e+03 2.38576e+04 1.69221e+04 1.23937e+02 2.76250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38241e+04 -2.35559e+03 -1.47357e+05 6.23020e+02 -1.34862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49010e+04 -7.99606e+04 3.53055e+05 3.02256e+02 -2.94960e+01 Constr. rmsd 3.29593e-06 DD step 13664999 vol min/aver 0.321 load imb.: force 6.1% pme mesh/force 1.202 Step Time 13665000 27330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60016e+03 2.37402e+04 1.67011e+04 1.54804e+02 2.77774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37521e+04 -2.43281e+03 -1.47815e+05 5.50557e+02 -1.35476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52372e+04 -8.02384e+04 3.53335e+05 3.04107e+02 -8.15170e+01 Constr. rmsd 3.25756e-06 DD step 13669999 vol min/aver 0.326 load imb.: force 7.0% pme mesh/force 1.196 Step Time 13670000 27340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39695e+03 2.37209e+04 1.68605e+04 1.21795e+02 2.92262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36209e+04 -1.98578e+03 -1.49171e+05 6.06195e+02 -1.36148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50104e+04 -8.11378e+04 3.53726e+05 3.02858e+02 4.82380e+02 Constr. rmsd 3.20733e-06 DD step 13674999 vol min/aver 0.361 load imb.: force 8.1% pme mesh/force 1.223 Step Time 13675000 27350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31911e+03 2.36581e+04 1.68180e+04 1.66231e+02 2.89114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33980e+04 -2.42883e+03 -1.49024e+05 5.91146e+02 -1.36408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48153e+04 -8.15922e+04 3.53880e+05 3.01784e+02 -1.06112e+02 Constr. rmsd 3.05417e-06 DD step 13679999 vol min/aver 0.332 load imb.: force 6.1% pme mesh/force 1.212 Step Time 13680000 27360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37485e+03 2.41699e+04 1.68171e+04 1.76272e+02 2.71231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36156e+04 -1.83465e+03 -1.49349e+05 5.93939e+02 -1.35955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53436e+04 -8.06117e+04 3.53938e+05 3.04692e+02 1.86943e+02 Constr. rmsd 3.10010e-06 DD step 13684999 vol min/aver 0.328 load imb.: force 7.3% pme mesh/force 1.280 Step Time 13685000 27370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43373e+03 2.39613e+04 1.67666e+04 1.77643e+02 2.72381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33591e+04 -2.78681e+03 -1.48164e+05 5.60296e+02 -1.35687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46204e+04 -8.10661e+04 3.53984e+05 3.00711e+02 -5.01286e+02 Constr. rmsd 3.16428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13689999 vol min/aver 0.303! load imb.: force 4.7% pme mesh/force 1.226 Step Time 13690000 27380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34791e+03 2.40200e+04 1.67159e+04 1.62624e+02 2.79829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38996e+04 -2.04654e+03 -1.48262e+05 6.01024e+02 -1.35563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52287e+04 -8.03339e+04 3.54184e+05 3.04060e+02 -1.51147e+02 Constr. rmsd 3.18272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13694999 vol min/aver 0.310! load imb.: force 6.5% pme mesh/force 1.221 Step Time 13695000 27390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35290e+03 2.40985e+04 1.68733e+04 1.59582e+02 2.88155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35903e+04 -2.32758e+03 -1.48698e+05 5.78773e+02 -1.35672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51836e+04 -8.04879e+04 3.54634e+05 3.03812e+02 2.16334e+02 Constr. rmsd 3.05724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13699999 vol min/aver 0.312! load imb.: force 7.3% pme mesh/force 1.208 Step Time 13700000 27400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27962e+03 2.40560e+04 1.66423e+04 1.77336e+02 2.85119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33493e+04 -2.60755e+03 -1.49250e+05 5.74900e+02 -1.36625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44625e+04 -8.21628e+04 3.54889e+05 2.99841e+02 2.33705e+02 Constr. rmsd 3.28554e-06 DD step 13704999 vol min/aver 0.316 load imb.: force 5.6% pme mesh/force 1.223 Step Time 13705000 27410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44333e+03 2.37553e+04 1.66989e+04 1.91000e+02 2.83965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40588e+04 -2.94371e+03 -1.47292e+05 5.86628e+02 -1.35780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45434e+04 -8.12362e+04 3.54794e+05 3.00286e+02 -1.71286e+02 Constr. rmsd 3.19263e-06 DD step 13709999 vol min/aver 0.396 load imb.: force 5.0% pme mesh/force 1.221 Step Time 13710000 27420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23554e+03 2.40211e+04 1.69553e+04 1.87373e+02 2.76004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43440e+04 -2.24688e+03 -1.48072e+05 5.70390e+02 -1.35933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53450e+04 -8.05884e+04 3.54866e+05 3.04700e+02 3.60870e+02 Constr. rmsd 3.12902e-06 DD step 13714999 vol min/aver 0.389 load imb.: force 8.9% pme mesh/force 1.196 Step Time 13715000 27430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44511e+03 2.44686e+04 1.68237e+04 1.39747e+02 2.85331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37995e+04 -2.34029e+03 -1.47956e+05 5.92611e+02 -1.34772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57849e+04 -7.89875e+04 3.55013e+05 3.07122e+02 5.34408e+02 Constr. rmsd 3.10389e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13719999 vol min/aver 0.300! load imb.: force 8.1% pme mesh/force 1.157 Step Time 13720000 27440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49424e+03 2.39819e+04 1.69542e+04 1.59202e+02 2.80011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41489e+04 -2.42110e+03 -1.48018e+05 5.69682e+02 -1.35629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52265e+04 -8.04026e+04 3.55314e+05 3.04048e+02 -8.48729e+01 Constr. rmsd 3.24271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13724999 vol min/aver 0.306! load imb.: force 7.0% pme mesh/force 1.205 Step Time 13725000 27450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25594e+03 2.38572e+04 1.68557e+04 1.76231e+02 2.90851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36398e+04 -1.92559e+03 -1.49010e+05 5.72558e+02 -1.35949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59506e+04 -7.99985e+04 3.55558e+05 3.08034e+02 3.90606e+02 Constr. rmsd 3.14777e-06 DD step 13729999 vol min/aver 0.345 load imb.: force 7.9% pme mesh/force 1.202 Step Time 13730000 27460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46136e+03 2.44246e+04 1.68536e+04 1.74126e+02 2.76943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37377e+04 -2.37277e+03 -1.47842e+05 5.83241e+02 -1.34686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49481e+04 -7.97379e+04 3.55594e+05 3.02515e+02 6.65149e+01 Constr. rmsd 3.01506e-06 DD step 13734999 vol min/aver 0.353 load imb.: force 8.0% pme mesh/force 1.175 Step Time 13735000 27470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42589e+03 2.39578e+04 1.69564e+04 1.84059e+02 2.82807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38335e+04 -2.27833e+03 -1.48140e+05 6.01804e+02 -1.35298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56092e+04 -7.96889e+04 3.55717e+05 3.06154e+02 1.49378e+02 Constr. rmsd 3.18259e-06 DD step 13739999 vol min/aver 0.309 load imb.: force 9.4% pme mesh/force 1.220 Step Time 13740000 27480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26542e+03 2.37575e+04 1.67777e+04 1.72284e+02 2.89983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36860e+04 -2.19074e+03 -1.49255e+05 5.88731e+02 -1.36670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46417e+04 -8.20281e+04 3.55912e+05 3.00828e+02 2.38537e+02 Constr. rmsd 3.03900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13744999 vol min/aver 0.298! load imb.: force 5.3% pme mesh/force 1.214 Step Time 13745000 27490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35629e+03 2.35629e+04 1.66609e+04 1.48682e+02 2.89734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38507e+04 -1.90995e+03 -1.48634e+05 5.20536e+02 -1.36248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44349e+04 -8.18129e+04 3.55820e+05 2.99689e+02 4.47860e+02 Constr. rmsd 3.21040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13749999 vol min/aver 0.293! load imb.: force 5.4% pme mesh/force 1.185 Step Time 13750000 27500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18397e+03 2.39975e+04 1.68991e+04 1.87976e+02 2.83224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41486e+04 -2.50064e+03 -1.48123e+05 5.91399e+02 -1.36081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46155e+04 -8.14650e+04 3.56299e+05 3.00684e+02 1.21231e+01 Constr. rmsd 3.11119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13754999 vol min/aver 0.305! load imb.: force 6.8% pme mesh/force 1.165 Step Time 13755000 27510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12323e+03 2.40935e+04 1.68409e+04 1.37638e+02 2.83061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41457e+04 -3.09423e+03 -1.48119e+05 5.86621e+02 -1.36747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55109e+04 -8.12357e+04 3.56564e+05 3.05613e+02 2.48846e+02 Constr. rmsd 3.17045e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13759999 vol min/aver 0.311! load imb.: force 5.7% pme mesh/force 1.197 Step Time 13760000 27520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25446e+03 2.38377e+04 1.67174e+04 1.44455e+02 2.76960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38619e+04 -2.91325e+03 -1.48152e+05 5.85098e+02 -1.36619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53848e+04 -8.12338e+04 3.56425e+05 3.04919e+02 -5.54631e+02 Constr. rmsd 3.22604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13764999 vol min/aver 0.305! load imb.: force 6.2% pme mesh/force 1.207 Step Time 13765000 27530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52437e+03 2.43065e+04 1.66334e+04 1.96011e+02 2.76933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41584e+04 -2.21463e+03 -1.47610e+05 5.89875e+02 -1.34964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55863e+04 -7.93775e+04 3.56530e+05 3.06028e+02 -6.20187e+01 Constr. rmsd 3.05957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13769999 vol min/aver 0.313! load imb.: force 7.1% pme mesh/force 1.234 Step Time 13770000 27540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40123e+03 2.37064e+04 1.68409e+04 1.69948e+02 2.76329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35618e+04 -2.64901e+03 -1.48329e+05 5.73748e+02 -1.36084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49117e+04 -8.11722e+04 3.56835e+05 3.02314e+02 -3.95523e+02 Constr. rmsd 3.16285e-06 DD step 13774999 vol min/aver 0.345 load imb.: force 5.5% pme mesh/force 1.225 Step Time 13775000 27550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33948e+03 2.40646e+04 1.66693e+04 1.62432e+02 2.81159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38501e+04 -2.75000e+03 -1.48052e+05 6.05014e+02 -1.36000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47002e+04 -8.12993e+04 3.56951e+05 3.01150e+02 -4.69082e+02 Constr. rmsd 3.09717e-06 DD step 13779999 vol min/aver 0.348 load imb.: force 6.2% pme mesh/force 1.206 Step Time 13780000 27560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38479e+03 2.37418e+04 1.67818e+04 1.98678e+02 2.74078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38404e+04 -2.26883e+03 -1.48125e+05 6.34445e+02 -1.35751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49191e+04 -8.08324e+04 3.57064e+05 3.02355e+02 -2.61949e+02 Constr. rmsd 3.14997e-06 DD step 13784999 vol min/aver 0.333 load imb.: force 7.8% pme mesh/force 1.211 Step Time 13785000 27570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38262e+03 2.41225e+04 1.67543e+04 1.69483e+02 2.85242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40275e+04 -2.46573e+03 -1.48020e+05 5.68466e+02 -1.35664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50693e+04 -8.05944e+04 3.57499e+05 3.03182e+02 2.24952e+02 Constr. rmsd 3.24628e-06 DD step 13789999 vol min/aver 0.321 load imb.: force 12.0% pme mesh/force 1.123 Step Time 13790000 27580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50272e+03 2.37730e+04 1.66691e+04 1.56702e+02 2.85066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37898e+04 -2.53048e+03 -1.48329e+05 6.20758e+02 -1.36076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49264e+04 -8.11496e+04 3.57576e+05 3.02395e+02 -3.24121e+02 Constr. rmsd 3.12127e-06 DD step 13794999 vol min/aver 0.327 load imb.: force 25.1% pme mesh/force 1.006 Step Time 13795000 27590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33538e+03 2.39236e+04 1.69109e+04 1.83438e+02 2.77453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37684e+04 -2.90022e+03 -1.48225e+05 5.94876e+02 -1.36171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47420e+04 -8.14292e+04 3.57681e+05 3.01380e+02 -5.34488e+02 Constr. rmsd 3.15807e-06 DD step 13799999 vol min/aver 0.370 load imb.: force 7.6% pme mesh/force 1.203 Step Time 13800000 27600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21962e+03 2.39075e+04 1.68464e+04 2.10229e+02 2.87579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40837e+04 -2.30814e+03 -1.48351e+05 5.93302e+02 -1.36090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49983e+04 -8.10917e+04 3.57615e+05 3.02791e+02 1.43862e+02 Constr. rmsd 3.09893e-06 DD step 13804999 vol min/aver 0.379 load imb.: force 8.6% pme mesh/force 1.177 Step Time 13805000 27610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38722e+03 2.40827e+04 1.68915e+04 1.82525e+02 2.85514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38741e+04 -3.25312e+03 -1.47038e+05 5.73561e+02 -1.35192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57621e+04 -7.94304e+04 3.57984e+05 3.06996e+02 2.19535e+02 Constr. rmsd 3.10231e-06 DD step 13809999 vol min/aver 0.383 load imb.: force 7.2% pme mesh/force 1.203 Step Time 13810000 27620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48217e+03 2.40789e+04 1.68393e+04 2.03639e+02 2.82797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37061e+04 -2.16118e+03 -1.47872e+05 5.58273e+02 -1.34749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50608e+04 -7.96885e+04 3.57830e+05 3.03135e+02 1.62017e+02 Constr. rmsd 3.22981e-06 DD step 13814999 vol min/aver 0.336 load imb.: force 8.3% pme mesh/force 1.259 Step Time 13815000 27630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36181e+03 2.42333e+04 1.66085e+04 1.49108e+02 2.68774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35969e+04 -2.34265e+03 -1.48385e+05 5.64052e+02 -1.35720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52111e+04 -8.05091e+04 3.58071e+05 3.03963e+02 -4.18047e+02 Constr. rmsd 3.18310e-06 DD step 13819999 vol min/aver 0.367 load imb.: force 7.4% pme mesh/force 1.310 Step Time 13820000 27640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39653e+03 2.40190e+04 1.66553e+04 1.52766e+02 2.89250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34672e+04 -2.34592e+03 -1.47851e+05 6.04150e+02 -1.34944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54206e+04 -7.95229e+04 3.58295e+05 3.05116e+02 2.48573e+01 Constr. rmsd 3.26273e-06 DD step 13824999 vol min/aver 0.329 load imb.: force 7.5% pme mesh/force 1.214 Step Time 13825000 27650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43340e+03 2.37364e+04 1.68406e+04 1.35899e+02 2.78831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38230e+04 -1.69451e+03 -1.49661e+05 5.56894e+02 -1.36687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49269e+04 -8.17601e+04 3.58753e+05 3.02398e+02 -5.69942e+01 Constr. rmsd 3.34535e-06 DD step 13829999 vol min/aver 0.307 load imb.: force 8.9% pme mesh/force 1.187 Step Time 13830000 27660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24219e+03 2.39081e+04 1.67793e+04 1.60889e+02 2.74526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36625e+04 -2.67007e+03 -1.48450e+05 5.60134e+02 -1.36386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59895e+04 -8.03967e+04 3.58704e+05 3.08248e+02 -1.49445e+02 Constr. rmsd 3.17994e-06 DD step 13834999 vol min/aver 0.396 load imb.: force 6.9% pme mesh/force 1.195 Step Time 13835000 27670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35094e+03 2.41014e+04 1.67417e+04 1.77375e+02 2.79906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29428e+04 -2.30045e+03 -1.49120e+05 5.79927e+02 -1.35613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57953e+04 -7.98173e+04 3.58736e+05 3.07179e+02 5.37266e+02 Constr. rmsd 3.13362e-06 DD step 13839999 vol min/aver 0.337 load imb.: force 7.8% pme mesh/force 1.178 Step Time 13840000 27680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42276e+03 2.38827e+04 1.69653e+04 1.78790e+02 2.84214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35966e+04 -1.56426e+03 -1.49652e+05 5.98982e+02 -1.35922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44289e+04 -8.14932e+04 3.58938e+05 2.99656e+02 4.57869e+02 Constr. rmsd 3.19462e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13844999 vol min/aver 0.330! load imb.: force 6.4% pme mesh/force 1.218 Step Time 13845000 27690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28133e+03 2.41271e+04 1.67127e+04 1.66645e+02 2.78221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34427e+04 -2.63401e+03 -1.47930e+05 5.95539e+02 -1.35341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42820e+04 -8.10592e+04 3.59071e+05 2.98848e+02 8.40714e+01 Constr. rmsd 3.28105e-06 DD step 13849999 vol min/aver 0.349 load imb.: force 5.8% pme mesh/force 1.329 Step Time 13850000 27700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52324e+03 2.38147e+04 1.68189e+04 1.51195e+02 2.91549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32215e+04 -1.58719e+03 -1.48731e+05 5.99790e+02 -1.34717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46056e+04 -8.01111e+04 3.58982e+05 3.00629e+02 1.32047e+02 Constr. rmsd 3.27965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13854999 vol min/aver 0.297! load imb.: force 9.2% pme mesh/force 1.205 Step Time 13855000 27710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30110e+03 2.46750e+04 1.67243e+04 2.00877e+02 2.79936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32660e+04 -2.73889e+03 -1.47551e+05 6.21240e+02 -1.34234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50567e+04 -7.91770e+04 3.59540e+05 3.03113e+02 -2.05241e+02 Constr. rmsd 3.24423e-06 DD step 13859999 vol min/aver 0.380 load imb.: force 6.5% pme mesh/force 1.201 Step Time 13860000 27720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38028e+03 2.36942e+04 1.67298e+04 1.43346e+02 2.86457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35303e+04 -2.82925e+03 -1.47638e+05 5.74622e+02 -1.35610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52857e+04 -8.03245e+04 3.59427e+05 3.04373e+02 -3.57791e+02 Constr. rmsd 3.22890e-06 DD step 13864999 vol min/aver 0.445 load imb.: force 6.5% pme mesh/force 1.199 Step Time 13865000 27730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42530e+03 2.39099e+04 1.68254e+04 1.73542e+02 2.86325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38683e+04 -2.64640e+03 -1.47877e+05 5.66887e+02 -1.35628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47543e+04 -8.08734e+04 3.59612e+05 3.01448e+02 -3.59412e+02 Constr. rmsd 3.24491e-06 DD step 13869999 vol min/aver 0.461 load imb.: force 7.0% pme mesh/force 1.215 Step Time 13870000 27740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39635e+03 2.38780e+04 1.67775e+04 1.30963e+02 2.83769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37466e+04 -1.37348e+03 -1.49369e+05 5.58156e+02 -1.35911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46960e+04 -8.12147e+04 3.59772e+05 3.01127e+02 2.41957e+02 Constr. rmsd 3.15793e-06 DD step 13874999 vol min/aver 0.371 load imb.: force 7.4% pme mesh/force 1.223 Step Time 13875000 27750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59302e+03 2.41380e+04 1.69509e+04 2.18420e+02 2.86799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35680e+04 -2.19074e+03 -1.48807e+05 5.60813e+02 -1.35237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52269e+04 -8.00098e+04 3.60135e+05 3.04049e+02 1.65474e+02 Constr. rmsd 3.13315e-06 DD step 13879999 vol min/aver 0.414 load imb.: force 6.9% pme mesh/force 1.189 Step Time 13880000 27760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30201e+03 2.35295e+04 1.69442e+04 1.67216e+02 2.90539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38706e+04 -2.21831e+03 -1.49032e+05 5.90942e+02 -1.36682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42270e+04 -8.24551e+04 3.60265e+05 2.98545e+02 3.23313e+02 Constr. rmsd 3.22553e-06 DD step 13884999 vol min/aver 0.364 load imb.: force 4.5% pme mesh/force 1.198 Step Time 13885000 27770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53991e+03 2.40265e+04 1.68902e+04 1.44725e+02 2.81322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40666e+04 -1.58385e+03 -1.48935e+05 6.01715e+02 -1.35570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43902e+04 -8.11794e+04 3.60203e+05 2.99443e+02 1.83281e+02 Constr. rmsd 3.19435e-06 DD step 13889999 vol min/aver 0.361 load imb.: force 10.9% pme mesh/force 1.189 Step Time 13890000 27780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43253e+03 2.38327e+04 1.68391e+04 1.36408e+02 2.89111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37237e+04 -1.82095e+03 -1.48906e+05 6.00215e+02 -1.35718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43844e+04 -8.13337e+04 3.60332e+05 2.99411e+02 3.71864e+01 Constr. rmsd 3.13350e-06 DD step 13894999 vol min/aver 0.360 load imb.: force 8.6% pme mesh/force 1.280 Step Time 13895000 27790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41163e+03 2.38091e+04 1.66902e+04 1.72324e+02 2.77458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39440e+04 -2.45736e+03 -1.48024e+05 6.00134e+02 -1.35967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49486e+04 -8.10186e+04 3.60458e+05 3.02518e+02 -1.53219e+02 Constr. rmsd 3.14142e-06 DD step 13899999 vol min/aver 0.397 load imb.: force 5.1% pme mesh/force 1.233 Step Time 13900000 27800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12420e+03 2.39368e+04 1.70487e+04 1.81979e+02 2.81177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42337e+04 -1.78321e+03 -1.48215e+05 6.07281e+02 -1.35521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51431e+04 -8.03777e+04 3.60701e+05 3.03588e+02 8.45164e+01 Constr. rmsd 3.12681e-06 DD step 13904999 vol min/aver 0.378 load imb.: force 8.9% pme mesh/force 1.226 Step Time 13905000 27810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43094e+03 2.42859e+04 1.68589e+04 1.57683e+02 2.79787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40132e+04 -2.64681e+03 -1.48140e+05 5.74950e+02 -1.35694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46591e+04 -8.10350e+04 3.60840e+05 3.00924e+02 1.34751e+02 Constr. rmsd 3.07068e-06 DD step 13909999 vol min/aver 0.340 load imb.: force 6.1% pme mesh/force 1.239 Step Time 13910000 27820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46977e+03 2.39806e+04 1.68346e+04 1.67588e+02 2.88393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37975e+04 -2.63896e+03 -1.47646e+05 5.90377e+02 -1.35156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51499e+04 -8.00058e+04 3.61042e+05 3.03626e+02 -4.14875e+02 Constr. rmsd 3.16245e-06 DD step 13914999 vol min/aver 0.377 load imb.: force 7.8% pme mesh/force 1.219 Step Time 13915000 27830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29156e+03 2.41798e+04 1.68189e+04 1.58572e+02 2.78356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36085e+04 -2.53182e+03 -1.48652e+05 5.92140e+02 -1.35968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43232e+04 -8.16449e+04 3.61357e+05 2.99074e+02 -1.34640e+02 Constr. rmsd 3.01431e-06 DD step 13919999 vol min/aver 0.372 load imb.: force 4.8% pme mesh/force 1.209 Step Time 13920000 27840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36933e+03 2.39427e+04 1.70772e+04 1.65092e+02 2.83953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39727e+04 -2.75557e+03 -1.47429e+05 6.08938e+02 -1.35155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49045e+04 -8.02503e+04 3.61425e+05 3.02275e+02 3.04544e+01 Constr. rmsd 3.23207e-06 DD step 13924999 vol min/aver 0.373 load imb.: force 5.7% pme mesh/force 1.212 Step Time 13925000 27850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33339e+03 2.40899e+04 1.69799e+04 2.14724e+02 2.85275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39978e+04 -2.29285e+03 -1.47719e+05 5.36487e+02 -1.35003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55907e+04 -7.94120e+04 3.61323e+05 3.06052e+02 9.56804e+01 Constr. rmsd 3.12327e-06 DD step 13929999 vol min/aver 0.378 load imb.: force 10.6% pme mesh/force 1.211 Step Time 13930000 27860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36368e+03 2.40922e+04 1.69750e+04 1.97818e+02 2.72135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38369e+04 -2.54487e+03 -1.47893e+05 5.83504e+02 -1.35341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52359e+04 -8.01056e+04 3.61541e+05 3.04099e+02 -1.85096e+02 Constr. rmsd 3.27475e-06 DD step 13934999 vol min/aver 0.345 load imb.: force 4.7% pme mesh/force 1.210 Step Time 13935000 27870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52450e+03 2.40374e+04 1.70363e+04 1.63569e+02 2.85353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37897e+04 -1.95186e+03 -1.48637e+05 6.25441e+02 -1.35138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59939e+04 -7.91443e+04 3.61765e+05 3.08272e+02 6.02351e+02 Constr. rmsd 3.23164e-06 DD step 13939999 vol min/aver 0.344 load imb.: force 6.7% pme mesh/force 1.218 Step Time 13940000 27880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30041e+03 2.43252e+04 1.71341e+04 1.65400e+02 2.82870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37730e+04 -2.00165e+03 -1.48154e+05 5.68848e+02 -1.34606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50678e+04 -7.95382e+04 3.61898e+05 3.03174e+02 1.54651e+02 Constr. rmsd 3.15071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13944999 vol min/aver 0.305! load imb.: force 7.1% pme mesh/force 1.294 Step Time 13945000 27890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26244e+03 2.41739e+04 1.71219e+04 1.98575e+02 2.76487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37791e+04 -3.09188e+03 -1.47705e+05 5.78761e+02 -1.35476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48190e+04 -8.06566e+04 3.62314e+05 3.01804e+02 -3.64494e+02 Constr. rmsd 3.27754e-06 DD step 13949999 vol min/aver 0.352 load imb.: force 5.7% pme mesh/force 1.260 Step Time 13950000 27900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21566e+03 2.42668e+04 1.69771e+04 1.64483e+02 2.87067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40043e+04 -3.08840e+03 -1.47700e+05 6.13108e+02 -1.35685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49567e+04 -8.07282e+04 3.62554e+05 3.02562e+02 -4.43721e+01 Constr. rmsd 3.14125e-06 DD step 13954999 vol min/aver 0.375 load imb.: force 5.9% pme mesh/force 1.207 Step Time 13955000 27910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39219e+03 2.38338e+04 1.68536e+04 1.81949e+02 2.72986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40223e+04 -2.09702e+03 -1.48530e+05 5.85968e+02 -1.36072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50255e+04 -8.10462e+04 3.62854e+05 3.02941e+02 5.48132e+00 Constr. rmsd 3.30578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 13959999 vol min/aver 0.316! load imb.: force 6.2% pme mesh/force 1.208 Step Time 13960000 27920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49562e+03 2.41866e+04 1.68421e+04 2.09735e+02 2.91964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39299e+04 -2.92522e+03 -1.47693e+05 5.66066e+02 -1.35329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61252e+04 -7.92036e+04 3.62806e+05 3.08995e+02 4.48555e+02 Constr. rmsd 3.34234e-06 DD step 13964999 vol min/aver 0.319 load imb.: force 5.3% pme mesh/force 1.184 Step Time 13965000 27930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22117e+03 2.36552e+04 1.69630e+04 1.55588e+02 2.91590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41738e+04 -2.50077e+03 -1.48279e+05 5.77081e+02 -1.36466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46673e+04 -8.17986e+04 3.62941e+05 3.00969e+02 1.32114e+02 Constr. rmsd 3.20719e-06 DD step 13969999 vol min/aver 0.334 load imb.: force 7.3% pme mesh/force 1.193 Step Time 13970000 27940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36888e+03 2.41400e+04 1.69058e+04 1.67603e+02 2.84485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36521e+04 -2.02867e+03 -1.48736e+05 6.48536e+02 -1.35341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44962e+04 -8.08453e+04 3.63061e+05 3.00027e+02 5.35695e+02 Constr. rmsd 3.24128e-06 DD step 13974999 vol min/aver 0.365 load imb.: force 7.4% pme mesh/force 1.194 Step Time 13975000 27950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43898e+03 2.38163e+04 1.69849e+04 1.92726e+02 2.87007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36739e+04 -2.24819e+03 -1.47990e+05 5.97553e+02 -1.35012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52671e+04 -7.97445e+04 3.63030e+05 3.04271e+02 -3.01710e+02 Constr. rmsd 3.26701e-06 DD step 13979999 vol min/aver 0.325 load imb.: force 4.7% pme mesh/force 1.254 Step Time 13980000 27960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33821e+03 2.38000e+04 1.67406e+04 1.64192e+02 2.86018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36235e+04 -2.29587e+03 -1.48746e+05 5.94093e+02 -1.36168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44698e+04 -8.16985e+04 3.63345e+05 2.99882e+02 3.70230e+02 Constr. rmsd 3.24872e-06 DD step 13984999 vol min/aver 0.365 load imb.: force 4.9% pme mesh/force 1.229 Step Time 13985000 27970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35001e+03 2.36523e+04 1.69506e+04 1.48075e+02 2.93981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34006e+04 -2.23545e+03 -1.48517e+05 5.75546e+02 -1.35537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47912e+04 -8.07456e+04 3.63298e+05 3.01651e+02 -1.51064e+02 Constr. rmsd 3.19091e-06 DD step 13989999 vol min/aver 0.329 load imb.: force 5.9% pme mesh/force 1.210 Step Time 13990000 27980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46694e+03 2.38632e+04 1.69773e+04 1.39096e+02 2.87603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36358e+04 -2.61269e+03 -1.48155e+05 5.47353e+02 -1.35533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46622e+04 -8.08709e+04 3.63529e+05 3.00941e+02 2.12093e+02 Constr. rmsd 3.14168e-06 DD step 13994999 vol min/aver 0.347 load imb.: force 6.0% pme mesh/force 1.239 Step Time 13995000 27990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24325e+03 2.40320e+04 1.69670e+04 2.05496e+02 2.90209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35164e+04 -2.57341e+03 -1.48721e+05 5.48896e+02 -1.35912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53485e+04 -8.05637e+04 3.63796e+05 3.04719e+02 -2.37538e+01 Constr. rmsd 3.06506e-06 DD step 13999999 vol min/aver 0.357 load imb.: force 7.3% pme mesh/force 1.252 Step Time 14000000 28000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34289e+03 2.39021e+04 1.69111e+04 1.75808e+02 2.90389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33312e+04 -2.94847e+03 -1.48219e+05 5.97593e+02 -1.35665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51847e+04 -8.04802e+04 3.64189e+05 3.03817e+02 -1.45804e+02 Constr. rmsd 3.22897e-06 DD step 14004999 vol min/aver 0.344 load imb.: force 5.9% pme mesh/force 1.236 Step Time 14005000 28010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35436e+03 2.40571e+04 1.67460e+04 2.04382e+02 2.86880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33824e+04 -2.14704e+03 -1.48746e+05 5.43473e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63160e+04 -7.91857e+04 3.64208e+05 3.10046e+02 3.75131e+02 Constr. rmsd 3.20893e-06 DD step 14009999 vol min/aver 0.344 load imb.: force 5.5% pme mesh/force 1.215 Step Time 14010000 28020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31104e+03 2.39372e+04 1.69239e+04 1.70817e+02 2.79356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35812e+04 -1.94004e+03 -1.49042e+05 5.47873e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58342e+04 -8.00450e+04 3.64498e+05 3.07393e+02 1.64688e+02 Constr. rmsd 3.34844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14014999 vol min/aver 0.340! load imb.: force 6.1% pme mesh/force 1.252 Step Time 14015000 28030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44039e+03 2.43247e+04 1.68205e+04 1.52698e+02 2.85279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33407e+04 -2.57814e+03 -1.47662e+05 5.84500e+02 -1.34406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52701e+04 -7.91356e+04 3.64399e+05 3.04288e+02 3.68130e+01 Constr. rmsd 3.11590e-06 DD step 14019999 vol min/aver 0.316 load imb.: force 4.2% pme mesh/force 1.230 Step Time 14020000 28040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27705e+03 2.37442e+04 1.67993e+04 1.62628e+02 2.81199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35583e+04 -2.33843e+03 -1.47680e+05 5.75914e+02 -1.35206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48909e+04 -8.03148e+04 3.64577e+05 3.02200e+02 7.37527e+01 Constr. rmsd 3.29986e-06 DD step 14024999 vol min/aver 0.405 load imb.: force 6.2% pme mesh/force 1.265 Step Time 14025000 28050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29341e+03 2.42419e+04 1.66502e+04 1.41215e+02 2.73289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36605e+04 -2.00746e+03 -1.48812e+05 5.55762e+02 -1.35865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49540e+04 -8.09107e+04 3.64726e+05 3.02547e+02 -6.40755e+01 Constr. rmsd 3.20955e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14029999 vol min/aver 0.348! load imb.: force 4.8% pme mesh/force 1.198 Step Time 14030000 28060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34141e+03 2.41716e+04 1.67845e+04 1.57008e+02 2.97370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33410e+04 -1.89109e+03 -1.48895e+05 5.63613e+02 -1.35135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40188e+04 -8.11164e+04 3.65227e+05 2.97398e+02 6.13537e+02 Constr. rmsd 3.18390e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14034999 vol min/aver 0.294! load imb.: force 7.5% pme mesh/force 1.189 Step Time 14035000 28070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35213e+03 2.40095e+04 1.67456e+04 2.04657e+02 2.75468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35484e+04 -3.05730e+03 -1.47562e+05 5.89222e+02 -1.35512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52049e+04 -8.03076e+04 3.65246e+05 3.03928e+02 -4.23905e+01 Constr. rmsd 3.24034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14039999 vol min/aver 0.284! load imb.: force 7.5% pme mesh/force 1.202 Step Time 14040000 28080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29472e+03 2.39808e+04 1.69283e+04 1.88289e+02 2.73670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36261e+04 -2.60140e+03 -1.47862e+05 5.51798e+02 -1.35409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51955e+04 -8.02130e+04 3.65356e+05 3.03877e+02 -5.74478e+02 Constr. rmsd 3.17821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14044999 vol min/aver 0.310! load imb.: force 5.1% pme mesh/force 1.185 Step Time 14045000 28090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20961e+03 2.39774e+04 1.69178e+04 1.92038e+02 2.75877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34799e+04 -2.91852e+03 -1.48001e+05 6.11473e+02 -1.35732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53243e+04 -8.04077e+04 3.65477e+05 3.04586e+02 -6.85809e-02 Constr. rmsd 3.30345e-06 DD step 14049999 vol min/aver 0.309 load imb.: force 6.7% pme mesh/force 1.246 Step Time 14050000 28100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20245e+03 2.42560e+04 1.68982e+04 1.69541e+02 2.73723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35006e+04 -2.54227e+03 -1.48282e+05 5.70636e+02 -1.35491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50587e+04 -8.04323e+04 3.65726e+05 3.03124e+02 6.04621e+01 Constr. rmsd 3.29981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14054999 vol min/aver 0.300! load imb.: force 8.0% pme mesh/force 1.223 Step Time 14055000 28110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40520e+03 2.39854e+04 1.68379e+04 1.92975e+02 2.86926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32896e+04 -2.23760e+03 -1.49191e+05 5.69669e+02 -1.35858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53346e+04 -8.05230e+04 3.65822e+05 3.04643e+02 8.34102e+01 Constr. rmsd 3.20380e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14059999 vol min/aver 0.302! load imb.: force 7.7% pme mesh/force 1.214 Step Time 14060000 28120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57442e+03 2.33727e+04 1.68875e+04 1.84587e+02 2.81445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33781e+04 -1.93579e+03 -1.49338e+05 5.43727e+02 -1.36274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47914e+04 -8.14827e+04 3.65952e+05 3.01652e+02 -1.99802e+01 Constr. rmsd 3.20490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14064999 vol min/aver 0.285! load imb.: force 6.2% pme mesh/force 1.197 Step Time 14065000 28130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32407e+03 2.39176e+04 1.68385e+04 1.94829e+02 2.84304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34792e+04 -2.74595e+03 -1.48030e+05 5.77352e+02 -1.35560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55854e+04 -7.99747e+04 3.65975e+05 3.06023e+02 -1.80170e+02 Constr. rmsd 3.26494e-06 DD step 14069999 vol min/aver 0.333 load imb.: force 6.1% pme mesh/force 1.229 Step Time 14070000 28140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25328e+03 2.36537e+04 1.70061e+04 1.77377e+02 2.77556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35730e+04 -2.03898e+03 -1.48761e+05 5.74263e+02 -1.35933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52942e+04 -8.06383e+04 3.66299e+05 3.04420e+02 1.22062e+02 Constr. rmsd 3.29514e-06 DD step 14074999 vol min/aver 0.299 load imb.: force 5.3% pme mesh/force 1.254 Step Time 14075000 28150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58583e+03 2.37451e+04 1.69135e+04 1.63400e+02 2.85169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32979e+04 -3.01709e+03 -1.48253e+05 5.66149e+02 -1.35743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47941e+04 -8.09485e+04 3.66468e+05 3.01667e+02 -4.19175e+02 Constr. rmsd 3.08835e-06 DD step 14079999 vol min/aver 0.392 load imb.: force 6.3% pme mesh/force 1.237 Step Time 14080000 28160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36088e+03 2.37350e+04 1.69697e+04 2.06560e+02 2.92530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33594e+04 -2.55285e+03 -1.48501e+05 6.11774e+02 -1.35604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47192e+04 -8.08852e+04 3.66649e+05 3.01254e+02 -1.76011e+02 Constr. rmsd 3.03873e-06 DD step 14084999 vol min/aver 0.332 load imb.: force 6.4% pme mesh/force 1.259 Step Time 14085000 28170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26694e+03 2.39992e+04 1.67917e+04 1.74197e+02 2.85522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33371e+04 -2.70469e+03 -1.47234e+05 6.29654e+02 -1.34559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47180e+04 -7.98408e+04 3.66564e+05 3.01248e+02 -5.49460e+02 Constr. rmsd 3.22882e-06 DD step 14089999 vol min/aver 0.310 load imb.: force 6.7% pme mesh/force 1.192 Step Time 14090000 28180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43191e+03 2.38688e+04 1.69449e+04 1.51142e+02 2.85307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34297e+04 -2.64484e+03 -1.48994e+05 5.48146e+02 -1.36270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46140e+04 -8.16564e+04 3.67139e+05 3.00675e+02 7.99180e+00 Constr. rmsd 3.16953e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14094999 vol min/aver 0.339! load imb.: force 5.7% pme mesh/force 1.205 Step Time 14095000 28190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46516e+03 2.39028e+04 1.67302e+04 1.54594e+02 2.81286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35446e+04 -1.97369e+03 -1.49228e+05 5.86318e+02 -1.36094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50240e+04 -8.10704e+04 3.67462e+05 3.02933e+02 3.68212e+02 Constr. rmsd 3.26148e-06 DD step 14099999 vol min/aver 0.339 load imb.: force 5.4% pme mesh/force 1.224 Step Time 14100000 28200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38862e+03 2.38298e+04 1.67661e+04 1.85751e+02 2.95536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35925e+04 -2.50746e+03 -1.48231e+05 5.89824e+02 -1.35615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60005e+04 -7.96148e+04 3.67427e+05 3.08309e+02 3.57072e+02 Constr. rmsd 3.30194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14104999 vol min/aver 0.369! load imb.: force 7.2% pme mesh/force 1.211 Step Time 14105000 28210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40201e+03 2.35255e+04 1.68839e+04 1.76922e+02 2.94063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36882e+04 -2.96175e+03 -1.48861e+05 5.28962e+02 -1.37053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51227e+04 -8.19305e+04 3.67676e+05 3.03476e+02 -1.91328e+02 Constr. rmsd 3.09947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14109999 vol min/aver 0.385! load imb.: force 6.0% pme mesh/force 1.227 Step Time 14110000 28220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24561e+03 2.40161e+04 1.69234e+04 1.61329e+02 2.77286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37287e+04 -2.98078e+03 -1.48320e+05 5.88102e+02 -1.36322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50080e+04 -8.13142e+04 3.67906e+05 3.02845e+02 -3.10224e+02 Constr. rmsd 3.10523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14114999 vol min/aver 0.316! load imb.: force 5.1% pme mesh/force 1.209 Step Time 14115000 28230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24268e+03 2.38503e+04 1.70065e+04 1.79260e+02 2.84547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39094e+04 -2.29503e+03 -1.48390e+05 6.10493e+02 -1.35860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52879e+04 -8.05723e+04 3.67936e+05 3.04385e+02 8.69742e+01 Constr. rmsd 3.25485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14119999 vol min/aver 0.279! load imb.: force 13.0% pme mesh/force 1.162 Step Time 14120000 28240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15443e+03 2.36650e+04 1.70796e+04 1.83782e+02 2.90580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36611e+04 -2.71957e+03 -1.48369e+05 6.13811e+02 -1.36148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56373e+04 -8.05102e+04 3.68202e+05 3.06309e+02 -1.14511e+02 Constr. rmsd 3.21490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14124999 vol min/aver 0.292! load imb.: force 4.4% pme mesh/force 1.238 Step Time 14125000 28250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45974e+03 2.39280e+04 1.68431e+04 2.01365e+02 2.83849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39658e+04 -2.78834e+03 -1.47837e+05 5.66639e+02 -1.35753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52215e+04 -8.05319e+04 3.68240e+05 3.04020e+02 5.38485e+01 Constr. rmsd 3.31564e-06 DD step 14129999 vol min/aver 0.302 load imb.: force 5.4% pme mesh/force 1.261 Step Time 14130000 28260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26617e+03 2.42298e+04 1.68927e+04 1.74188e+02 2.91813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39472e+04 -2.89700e+03 -1.47596e+05 5.81521e+02 -1.35378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53249e+04 -8.00529e+04 3.68327e+05 3.04589e+02 4.54563e+02 Constr. rmsd 3.11597e-06 DD step 14134999 vol min/aver 0.398 load imb.: force 5.8% pme mesh/force 1.219 Step Time 14135000 28270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32437e+03 2.37443e+04 1.69251e+04 2.10370e+02 2.78813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38882e+04 -2.60620e+03 -1.48274e+05 5.94956e+02 -1.36182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48491e+04 -8.13326e+04 3.68557e+05 3.01969e+02 2.99835e+01 Constr. rmsd 3.22549e-06 DD step 14139999 vol min/aver 0.378 load imb.: force 6.7% pme mesh/force 1.196 Step Time 14140000 28280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51888e+03 2.39860e+04 1.67261e+04 1.84862e+02 2.79993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35354e+04 -2.48659e+03 -1.48290e+05 5.49614e+02 -1.35547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56779e+04 -7.98687e+04 3.68750e+05 3.06533e+02 6.95194e+01 Constr. rmsd 3.22974e-06 DD step 14144999 vol min/aver 0.304 load imb.: force 6.5% pme mesh/force 1.223 Step Time 14145000 28290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35674e+03 2.40734e+04 1.68310e+04 1.84047e+02 2.78848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37934e+04 -2.70764e+03 -1.47693e+05 5.76216e+02 -1.35384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47536e+04 -8.06308e+04 3.68738e+05 3.01444e+02 -4.11084e+02 Constr. rmsd 3.24200e-06 DD step 14149999 vol min/aver 0.357 load imb.: force 7.0% pme mesh/force 1.215 Step Time 14150000 28300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12821e+03 2.43753e+04 1.68554e+04 1.78671e+02 2.80407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39681e+04 -2.22875e+03 -1.48421e+05 5.68506e+02 -1.35708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51115e+04 -8.05966e+04 3.68965e+05 3.03414e+02 -1.91648e+01 Constr. rmsd 3.20495e-06 DD step 14154999 vol min/aver 0.314 load imb.: force 7.8% pme mesh/force 1.281 Step Time 14155000 28310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39718e+03 2.37115e+04 1.71467e+04 1.86741e+02 2.78696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38416e+04 -2.64411e+03 -1.48897e+05 5.62401e+02 -1.36591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49297e+04 -8.16616e+04 3.69342e+05 3.02413e+02 2.08295e+02 Constr. rmsd 3.11708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14159999 vol min/aver 0.295! load imb.: force 7.9% pme mesh/force 1.257 Step Time 14160000 28320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33721e+03 2.40129e+04 1.65639e+04 1.88909e+02 2.76153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36958e+04 -2.72078e+03 -1.47772e+05 5.45842e+02 -1.35778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41076e+04 -8.16709e+04 3.69317e+05 2.97887e+02 1.66228e+02 Constr. rmsd 3.13670e-06 DD step 14164999 vol min/aver 0.325 load imb.: force 7.8% pme mesh/force 1.254 Step Time 14165000 28330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37009e+03 2.39346e+04 1.68393e+04 1.52465e+02 2.88090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35000e+04 -2.55030e+03 -1.48789e+05 6.19446e+02 -1.36042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45318e+04 -8.15102e+04 3.69626e+05 3.00223e+02 2.37824e+01 Constr. rmsd 3.17824e-06 DD step 14169999 vol min/aver 0.330 load imb.: force 9.6% pme mesh/force 1.259 Step Time 14170000 28340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39432e+03 2.36268e+04 1.68779e+04 1.24418e+02 2.90543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37313e+04 -1.82712e+03 -1.48605e+05 5.85668e+02 -1.35648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45480e+04 -8.11005e+04 3.69672e+05 3.00312e+02 4.84415e+02 Constr. rmsd 3.13367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14174999 vol min/aver 0.329! load imb.: force 6.5% pme mesh/force 1.276 Step Time 14175000 28350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49641e+03 2.38144e+04 1.68953e+04 1.51131e+02 2.85534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35228e+04 -2.01807e+03 -1.48493e+05 5.85776e+02 -1.35235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57906e+04 -7.94446e+04 3.69777e+05 3.07153e+02 1.39743e+02 Constr. rmsd 3.06827e-06 DD step 14179999 vol min/aver 0.319 load imb.: force 6.2% pme mesh/force 1.267 Step Time 14180000 28360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41314e+03 2.41313e+04 1.69802e+04 1.60784e+02 2.80375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34405e+04 -1.92649e+03 -1.48647e+05 5.73288e+02 -1.34951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47309e+04 -8.02205e+04 3.69971e+05 3.01319e+02 1.74908e+01 Constr. rmsd 3.14868e-06 DD step 14184999 vol min/aver 0.388 load imb.: force 5.8% pme mesh/force 1.191 Step Time 14185000 28370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31674e+03 2.43762e+04 1.70265e+04 1.90222e+02 2.75070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33615e+04 -2.48845e+03 -1.48182e+05 5.95646e+02 -1.34776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52189e+04 -7.95572e+04 3.70199e+05 3.04006e+02 -4.61071e+01 Constr. rmsd 3.35744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14189999 vol min/aver 0.318! load imb.: force 11.5% pme mesh/force 1.226 Step Time 14190000 28380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28993e+03 2.41314e+04 1.68516e+04 1.98967e+02 2.86084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34374e+04 -2.42255e+03 -1.48294e+05 5.68252e+02 -1.35253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53353e+04 -7.99179e+04 3.70415e+05 3.04646e+02 7.32398e+02 Constr. rmsd 3.29179e-06 DD step 14194999 vol min/aver 0.400 load imb.: force 5.5% pme mesh/force 1.219 Step Time 14195000 28390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41282e+03 2.35762e+04 1.69801e+04 1.60039e+02 2.82834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38000e+04 -1.90374e+03 -1.48875e+05 5.62844e+02 -1.36059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46528e+04 -8.14058e+04 3.70606e+05 3.00889e+02 -7.39308e+01 Constr. rmsd 3.11915e-06 DD step 14199999 vol min/aver 0.384 load imb.: force 7.2% pme mesh/force 1.184 Step Time 14200000 28400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29349e+03 2.39287e+04 1.69319e+04 1.70275e+02 2.74215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34630e+04 -1.84004e+03 -1.50061e+05 5.89819e+02 -1.36707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44481e+04 -8.22592e+04 3.70854e+05 2.99762e+02 5.05749e+02 Constr. rmsd 3.09630e-06 DD step 14204999 vol min/aver 0.360 load imb.: force 6.0% pme mesh/force 1.201 Step Time 14205000 28410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50806e+03 2.39616e+04 1.69846e+04 1.72281e+02 2.79655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34851e+04 -2.77724e+03 -1.48038e+05 5.85178e+02 -1.35292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48119e+04 -8.04802e+04 3.70834e+05 3.01765e+02 -3.53300e+02 Constr. rmsd 3.28463e-06 DD step 14209999 vol min/aver 0.476 load imb.: force 7.3% pme mesh/force 1.212 Step Time 14210000 28420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35935e+03 2.37913e+04 1.71431e+04 1.70816e+02 2.90136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38858e+04 -2.47774e+03 -1.47817e+05 5.39611e+02 -1.35275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49161e+04 -8.03590e+04 3.70920e+05 3.02339e+02 6.50993e+01 Constr. rmsd 3.20583e-06 DD step 14214999 vol min/aver 0.530 load imb.: force 9.0% pme mesh/force 1.276 Step Time 14215000 28430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37240e+03 2.40279e+04 1.69048e+04 1.99292e+02 2.81137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36077e+04 -2.30886e+03 -1.48707e+05 5.76667e+02 -1.35731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54220e+04 -8.03090e+04 3.71031e+05 3.05124e+02 -7.97674e+01 Constr. rmsd 3.09470e-06 DD step 14219999 vol min/aver 0.443 load imb.: force 5.0% pme mesh/force 1.216 Step Time 14220000 28440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38233e+03 2.44467e+04 1.69264e+04 1.57009e+02 2.88883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41604e+04 -1.68213e+03 -1.48675e+05 5.98595e+02 -1.35118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53029e+04 -7.98152e+04 3.71419e+05 3.04468e+02 7.10305e+02 Constr. rmsd 3.27615e-06 DD step 14224999 vol min/aver 0.524 load imb.: force 7.5% pme mesh/force 1.219 Step Time 14225000 28450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16334e+03 2.39200e+04 1.69271e+04 1.61089e+02 2.83324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37037e+04 -2.15322e+03 -1.48263e+05 5.79117e+02 -1.35536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50209e+04 -8.05152e+04 3.71441e+05 3.02915e+02 -2.21151e+02 Constr. rmsd 3.22364e-06 DD step 14229999 vol min/aver 0.363 load imb.: force 5.9% pme mesh/force 1.203 Step Time 14230000 28460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30040e+03 2.35346e+04 1.67916e+04 1.80175e+02 2.71744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38234e+04 -2.03112e+03 -1.48665e+05 5.73314e+02 -1.36422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43919e+04 -8.20305e+04 3.71567e+05 2.99453e+02 -3.29915e+02 Constr. rmsd 3.28004e-06 DD step 14234999 vol min/aver 0.419 load imb.: force 9.0% pme mesh/force 1.239 Step Time 14235000 28470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26516e+03 2.38953e+04 1.67527e+04 1.85872e+02 2.77926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32932e+04 -2.38145e+03 -1.47920e+05 5.68519e+02 -1.35148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53979e+04 -7.97496e+04 3.71497e+05 3.04991e+02 -4.94172e+02 Constr. rmsd 3.10247e-06 DD step 14239999 vol min/aver 0.438 load imb.: force 4.8% pme mesh/force 1.233 Step Time 14240000 28480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41821e+03 2.37229e+04 1.67055e+04 2.03436e+02 2.87892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35427e+04 -2.30123e+03 -1.48197e+05 5.68959e+02 -1.35543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52095e+04 -8.03334e+04 3.71702e+05 3.03954e+02 -3.29424e+01 Constr. rmsd 3.06293e-06 DD step 14244999 vol min/aver 0.402 load imb.: force 4.6% pme mesh/force 1.228 Step Time 14245000 28490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44282e+03 2.38268e+04 1.69176e+04 2.02829e+02 2.88114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35079e+04 -1.40494e+03 -1.49834e+05 5.81656e+02 -1.35894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50390e+04 -8.08554e+04 3.72083e+05 3.03015e+02 4.16875e+02 Constr. rmsd 3.27244e-06 DD step 14249999 vol min/aver 0.413 load imb.: force 5.9% pme mesh/force 1.236 Step Time 14250000 28500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39329e+03 2.36330e+04 1.68223e+04 1.97222e+02 2.79076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35638e+04 -2.13325e+03 -1.48791e+05 5.79844e+02 -1.36072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53269e+04 -8.07449e+04 3.72298e+05 3.04600e+02 2.20605e+02 Constr. rmsd 3.13651e-06 DD step 14254999 vol min/aver 0.419 load imb.: force 6.5% pme mesh/force 1.225 Step Time 14255000 28510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41436e+03 2.37672e+04 1.70517e+04 1.70488e+02 2.97212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33967e+04 -2.63552e+03 -1.49355e+05 5.36078e+02 -1.36475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47921e+04 -8.16833e+04 3.72554e+05 3.01656e+02 2.66338e+02 Constr. rmsd 3.30239e-06 DD step 14259999 vol min/aver 0.405 load imb.: force 4.5% pme mesh/force 1.248 Step Time 14260000 28520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37101e+03 2.39418e+04 1.69330e+04 2.02430e+02 2.77332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34757e+04 -2.72359e+03 -1.48328e+05 5.65079e+02 -1.35740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52148e+04 -8.05254e+04 3.72611e+05 3.03983e+02 -3.96689e+02 Constr. rmsd 3.19473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14264999 vol min/aver 0.357! load imb.: force 7.3% pme mesh/force 1.220 Step Time 14265000 28530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18431e+03 2.38524e+04 1.68960e+04 1.49420e+02 2.81605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38092e+04 -2.13631e+03 -1.48553e+05 5.64050e+02 -1.36036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48916e+04 -8.11448e+04 3.72835e+05 3.02204e+02 5.11097e+02 Constr. rmsd 3.16944e-06 DD step 14269999 vol min/aver 0.420 load imb.: force 9.9% pme mesh/force 1.203 Step Time 14270000 28540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24375e+03 2.36680e+04 1.68185e+04 1.74810e+02 2.92459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35068e+04 -2.39498e+03 -1.48720e+05 5.59731e+02 -1.36232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47326e+04 -8.14995e+04 3.73174e+05 3.01328e+02 1.09981e+02 Constr. rmsd 3.08792e-06 DD step 14274999 vol min/aver 0.409 load imb.: force 7.3% pme mesh/force 1.207 Step Time 14275000 28550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39817e+03 2.36892e+04 1.71071e+04 1.69131e+02 2.87301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36269e+04 -2.98187e+03 -1.47670e+05 5.94758e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50238e+04 -8.04236e+04 3.73263e+05 3.02931e+02 -9.90095e+01 Constr. rmsd 3.21653e-06 DD step 14279999 vol min/aver 0.412 load imb.: force 8.3% pme mesh/force 1.189 Step Time 14280000 28560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42741e+03 2.36113e+04 1.68765e+04 1.65920e+02 2.89529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38287e+04 -2.54989e+03 -1.48103e+05 5.92363e+02 -1.35913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49414e+04 -8.09715e+04 3.73406e+05 3.02478e+02 -1.24657e+02 Constr. rmsd 3.08251e-06 DD step 14284999 vol min/aver 0.495 load imb.: force 10.4% pme mesh/force 1.265 Step Time 14285000 28570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45210e+03 2.39596e+04 1.69131e+04 1.74009e+02 2.90846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39723e+04 -2.77000e+03 -1.47191e+05 5.70134e+02 -1.34956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39683e+04 -8.09876e+04 3.73435e+05 2.97120e+02 -2.12742e+02 Constr. rmsd 3.21110e-06 DD step 14289999 vol min/aver 0.423 load imb.: force 5.9% pme mesh/force 1.208 Step Time 14290000 28580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39163e+03 2.35103e+04 1.68397e+04 1.87939e+02 2.78165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37300e+04 -1.85152e+03 -1.49615e+05 5.59275e+02 -1.36926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43521e+04 -8.25739e+04 3.73692e+05 2.99233e+02 -4.96828e+02 Constr. rmsd 3.10940e-06 DD step 14294999 vol min/aver 0.440 load imb.: force 7.7% pme mesh/force 1.258 Step Time 14295000 28590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40639e+03 2.40773e+04 1.67221e+04 1.98808e+02 2.81604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35479e+04 -3.26601e+03 -1.47449e+05 5.97947e+02 -1.35445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48212e+04 -8.06235e+04 3.73548e+05 3.01816e+02 -6.61847e+02 Constr. rmsd 3.08717e-06 DD step 14299999 vol min/aver 0.371 load imb.: force 6.3% pme mesh/force 1.219 Step Time 14300000 28600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47326e+03 2.42272e+04 1.70558e+04 2.10556e+02 2.74584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38533e+04 -2.34767e+03 -1.48607e+05 6.01027e+02 -1.35494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51297e+04 -8.03644e+04 3.73973e+05 3.03514e+02 -7.98175e+01 Constr. rmsd 3.11504e-06 DD step 14304999 vol min/aver 0.377 load imb.: force 6.0% pme mesh/force 1.216 Step Time 14305000 28610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35505e+03 2.40350e+04 1.64941e+04 1.58973e+02 2.87032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35220e+04 -2.04649e+03 -1.48114e+05 5.62245e+02 -1.35207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52994e+04 -7.99072e+04 3.74013e+05 3.04449e+02 1.63834e+02 Constr. rmsd 3.16185e-06 DD step 14309999 vol min/aver 0.353 load imb.: force 3.8% pme mesh/force 1.267 Step Time 14310000 28620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13664e+03 2.39784e+04 1.67498e+04 1.69041e+02 2.81425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33751e+04 -2.34119e+03 -1.48881e+05 5.85953e+02 -1.36163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51685e+04 -8.09949e+04 3.74103e+05 3.03728e+02 2.29097e+02 Constr. rmsd 3.33956e-06 DD step 14314999 vol min/aver 0.368 load imb.: force 6.3% pme mesh/force 1.226 Step Time 14315000 28630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33480e+03 2.35230e+04 1.68015e+04 1.85383e+02 2.91048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33773e+04 -2.19696e+03 -1.49650e+05 5.35549e+02 -1.36934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43879e+04 -8.25460e+04 3.74416e+05 2.99431e+02 5.77889e+02 Constr. rmsd 3.09127e-06 DD step 14319999 vol min/aver 0.310 load imb.: force 5.0% pme mesh/force 1.209 Step Time 14320000 28640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34797e+03 2.39457e+04 1.68345e+04 1.60827e+02 2.88492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33695e+04 -2.54575e+03 -1.48157e+05 5.91594e+02 -1.35306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56550e+04 -7.96514e+04 3.74386e+05 3.06406e+02 -1.39776e+02 Constr. rmsd 3.31176e-06 DD step 14324999 vol min/aver 0.337 load imb.: force 7.3% pme mesh/force 1.221 Step Time 14325000 28650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22561e+03 2.37134e+04 1.67479e+04 1.91653e+02 2.78264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33029e+04 -2.47255e+03 -1.48057e+05 5.73714e+02 -1.35597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56288e+04 -7.99685e+04 3.74547e+05 3.06262e+02 -4.33002e+02 Constr. rmsd 3.30061e-06 DD step 14329999 vol min/aver 0.366 load imb.: force 7.3% pme mesh/force 1.245 Step Time 14330000 28660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49736e+03 2.40415e+04 1.69560e+04 1.45007e+02 2.85253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34019e+04 -2.45649e+03 -1.48377e+05 5.63451e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50490e+04 -8.01306e+04 3.75112e+05 3.03070e+02 8.36484e+01 Constr. rmsd 3.12561e-06 DD step 14334999 vol min/aver 0.310 load imb.: force 6.7% pme mesh/force 1.236 Step Time 14335000 28670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40184e+03 2.39056e+04 1.67808e+04 1.56704e+02 2.79343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36151e+04 -2.29780e+03 -1.48797e+05 6.05814e+02 -1.36065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47861e+04 -8.12791e+04 3.75186e+05 3.01623e+02 -1.75180e+02 Constr. rmsd 3.28615e-06 DD step 14339999 vol min/aver 0.326 load imb.: force 7.1% pme mesh/force 1.253 Step Time 14340000 28680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62111e+03 2.36940e+04 1.69160e+04 1.79692e+02 2.89533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35321e+04 -1.98380e+03 -1.48752e+05 6.07615e+02 -1.35354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48978e+04 -8.04566e+04 3.75263e+05 3.02238e+02 4.00292e+02 Constr. rmsd 3.34226e-06 DD step 14344999 vol min/aver 0.311 load imb.: force 5.7% pme mesh/force 1.281 Step Time 14345000 28690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37358e+03 2.39576e+04 1.69945e+04 1.71023e+02 2.81837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38317e+04 -3.40082e+03 -1.47811e+05 5.64171e+02 -1.36164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43563e+04 -8.18080e+04 3.75491e+05 2.99257e+02 -4.31781e+02 Constr. rmsd 3.27716e-06 DD step 14349999 vol min/aver 0.325 load imb.: force 11.5% pme mesh/force 1.202 Step Time 14350000 28700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42393e+03 2.39953e+04 1.69719e+04 1.59991e+02 2.94275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36940e+04 -2.56465e+03 -1.48691e+05 5.78005e+02 -1.35878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48850e+04 -8.09928e+04 3.75629e+05 3.02168e+02 -1.91686e+02 Constr. rmsd 3.08414e-06 Writing checkpoint, step 14350100 at Tue Mar 7 22:57:19 2023 DD step 14354999 vol min/aver 0.376 load imb.: force 5.1% pme mesh/force 1.224 Step Time 14355000 28710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23676e+03 2.41474e+04 1.67062e+04 1.57100e+02 2.86345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38707e+04 -2.51606e+03 -1.48629e+05 5.48401e+02 -1.36357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55816e+04 -8.07750e+04 3.75808e+05 3.06003e+02 2.29010e+02 Constr. rmsd 3.20844e-06 DD step 14359999 vol min/aver 0.385 load imb.: force 6.8% pme mesh/force 1.173 Step Time 14360000 28720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37269e+03 2.37219e+04 1.67897e+04 1.75704e+02 2.81541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33073e+04 -2.35852e+03 -1.48824e+05 5.90068e+02 -1.36025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45417e+04 -8.14829e+04 3.75904e+05 3.00277e+02 -5.12369e+01 Constr. rmsd 3.24395e-06 DD step 14364999 vol min/aver 0.341 load imb.: force 6.2% pme mesh/force 1.224 Step Time 14365000 28730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32165e+03 2.35602e+04 1.69166e+04 1.47021e+02 2.97853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38188e+04 -2.77101e+03 -1.47392e+05 5.78764e+02 -1.35480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53323e+04 -8.01472e+04 3.75934e+05 3.04630e+02 -1.51742e+02 Constr. rmsd 3.11149e-06 DD step 14369999 vol min/aver 0.383 load imb.: force 5.1% pme mesh/force 1.270 Step Time 14370000 28740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26495e+03 2.39004e+04 1.68208e+04 1.90072e+02 3.06866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34592e+04 -1.76442e+03 -1.48828e+05 6.12562e+02 -1.35194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50943e+04 -8.01001e+04 3.76176e+05 3.03320e+02 7.64711e+02 Constr. rmsd 3.33192e-06 DD step 14374999 vol min/aver 0.319 load imb.: force 5.5% pme mesh/force 1.184 Step Time 14375000 28750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49803e+03 2.38305e+04 1.67387e+04 1.80035e+02 2.81408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34094e+04 -3.00087e+03 -1.47963e+05 5.99960e+02 -1.35712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54804e+04 -8.02312e+04 3.76434e+05 3.05445e+02 -6.93814e+01 Constr. rmsd 3.27597e-06 DD step 14379999 vol min/aver 0.343 load imb.: force 13.9% pme mesh/force 1.187 Step Time 14380000 28760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30296e+03 2.43335e+04 1.68511e+04 1.99418e+02 2.82786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37086e+04 -2.74019e+03 -1.47989e+05 6.30947e+02 -1.35292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53952e+04 -7.98969e+04 3.76590e+05 3.04976e+02 1.67154e+02 Constr. rmsd 3.16522e-06 DD step 14384999 vol min/aver 0.358 load imb.: force 6.2% pme mesh/force 1.261 Step Time 14385000 28770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33914e+03 2.37984e+04 1.69593e+04 1.73470e+02 2.88001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39996e+04 -2.05032e+03 -1.47992e+05 5.82384e+02 -1.35309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48195e+04 -8.04899e+04 3.76525e+05 3.01807e+02 2.90643e+02 Constr. rmsd 3.38679e-06 DD step 14389999 vol min/aver 0.380 load imb.: force 8.4% pme mesh/force 1.221 Step Time 14390000 28780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41209e+03 2.39773e+04 1.68469e+04 1.70076e+02 2.87265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39278e+04 -2.38763e+03 -1.47759e+05 5.68933e+02 -1.35226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55175e+04 -7.97087e+04 3.76799e+05 3.05649e+02 5.96159e+01 Constr. rmsd 3.18217e-06 DD step 14394999 vol min/aver 0.435 load imb.: force 8.1% pme mesh/force 1.200 Step Time 14395000 28790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26856e+03 2.36397e+04 1.69077e+04 1.45810e+02 2.93400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36041e+04 -2.49547e+03 -1.48902e+05 5.48991e+02 -1.36557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41286e+04 -8.24280e+04 3.76970e+05 2.98003e+02 3.32003e+02 Constr. rmsd 3.16156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14399999 vol min/aver 0.329! load imb.: force 6.9% pme mesh/force 1.214 Step Time 14400000 28800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45129e+03 2.41999e+04 1.68641e+04 1.68558e+02 2.78913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38304e+04 -2.02865e+03 -1.49285e+05 6.22509e+02 -1.36049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48278e+04 -8.12211e+04 3.77017e+05 3.01853e+02 1.95963e+02 Constr. rmsd 3.04472e-06 DD step 14404999 vol min/aver 0.407 load imb.: force 5.3% pme mesh/force 1.235 Step Time 14405000 28810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41820e+03 2.41175e+04 1.70642e+04 1.81559e+02 2.76550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39044e+04 -2.97359e+03 -1.47921e+05 5.83871e+02 -1.35669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50973e+04 -8.05714e+04 3.77371e+05 3.03336e+02 6.96790e+01 Constr. rmsd 3.19454e-06 DD step 14409999 vol min/aver 0.342 load imb.: force 9.0% pme mesh/force 1.160 Step Time 14410000 28820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45678e+03 2.41830e+04 1.70020e+04 1.89545e+02 2.77246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38979e+04 -2.53369e+03 -1.48138e+05 5.86272e+02 -1.35380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55168e+04 -7.98629e+04 3.77309e+05 3.05646e+02 -1.23680e+02 Constr. rmsd 3.28579e-06 DD step 14414999 vol min/aver 0.371 load imb.: force 4.1% pme mesh/force 1.238 Step Time 14415000 28830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27384e+03 2.41500e+04 1.69713e+04 1.87392e+02 2.88207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35409e+04 -2.33277e+03 -1.48608e+05 5.53410e+02 -1.35464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44076e+04 -8.10561e+04 3.77526e+05 2.99539e+02 -4.97021e+02 Constr. rmsd 3.32153e-06 DD step 14419999 vol min/aver 0.404 load imb.: force 6.5% pme mesh/force 1.232 Step Time 14420000 28840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30162e+03 2.39524e+04 1.71472e+04 1.76949e+02 2.85466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38595e+04 -2.30451e+03 -1.48123e+05 5.87192e+02 -1.35267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57744e+04 -7.94927e+04 3.77672e+05 3.07064e+02 4.14197e+01 Constr. rmsd 3.23840e-06 DD step 14424999 vol min/aver 0.385 load imb.: force 5.4% pme mesh/force 1.229 Step Time 14425000 28850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27258e+03 2.38119e+04 1.69252e+04 1.90502e+02 2.82972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37409e+04 -2.45259e+03 -1.47790e+05 5.86628e+02 -1.35367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55795e+04 -7.97877e+04 3.77781e+05 3.05991e+02 2.95672e+02 Constr. rmsd 3.29898e-06 DD step 14429999 vol min/aver 0.341 load imb.: force 8.2% pme mesh/force 1.189 Step Time 14430000 28860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34669e+03 2.42497e+04 1.66858e+04 1.84174e+02 2.87334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37088e+04 -2.40167e+03 -1.48440e+05 5.83692e+02 -1.35627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52815e+04 -8.03452e+04 3.78195e+05 3.04350e+02 3.08359e+02 Constr. rmsd 3.19936e-06 DD step 14434999 vol min/aver 0.342 load imb.: force 6.9% pme mesh/force 1.234 Step Time 14435000 28870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32518e+03 2.39150e+04 1.68450e+04 1.54514e+02 2.81900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41072e+04 -2.68003e+03 -1.47694e+05 5.71968e+02 -1.35850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47419e+04 -8.11086e+04 3.78276e+05 3.01380e+02 3.77605e+02 Constr. rmsd 3.31845e-06 DD step 14439999 vol min/aver 0.336 load imb.: force 6.4% pme mesh/force 1.232 Step Time 14440000 28880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41665e+03 2.36941e+04 1.69139e+04 2.11320e+02 2.87542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37961e+04 -2.58559e+03 -1.47863e+05 6.06121e+02 -1.35527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56101e+04 -7.99171e+04 3.78286e+05 3.06160e+02 -1.28336e+01 Constr. rmsd 3.25176e-06 DD step 14444999 vol min/aver 0.337 load imb.: force 6.0% pme mesh/force 1.219 Step Time 14445000 28890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45205e+03 2.42182e+04 1.70512e+04 1.58855e+02 2.82443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37161e+04 -2.51950e+03 -1.48762e+05 5.62480e+02 -1.35731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57302e+04 -8.00004e+04 3.78747e+05 3.06821e+02 1.73651e+02 Constr. rmsd 3.32881e-06 DD step 14449999 vol min/aver 0.326 load imb.: force 8.0% pme mesh/force 1.190 Step Time 14450000 28900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41898e+03 2.39607e+04 1.70773e+04 1.79509e+02 2.88126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40200e+04 -2.53244e+03 -1.48030e+05 5.85834e+02 -1.35479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50111e+04 -8.04676e+04 3.78853e+05 3.02861e+02 1.89271e+02 Constr. rmsd 3.12536e-06 DD step 14454999 vol min/aver 0.428 load imb.: force 11.5% pme mesh/force 1.340 Step Time 14455000 28910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32937e+03 2.38692e+04 1.68903e+04 2.08037e+02 2.83085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41174e+04 -2.46513e+03 -1.47889e+05 5.71109e+02 -1.35773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50691e+04 -8.07038e+04 3.78737e+05 3.03181e+02 2.89332e+02 Constr. rmsd 3.26126e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14459999 vol min/aver 0.312! load imb.: force 5.9% pme mesh/force 1.196 Step Time 14460000 28920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32883e+03 2.39073e+04 1.70621e+04 1.77956e+02 2.79695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38893e+04 -1.78515e+03 -1.49213e+05 5.45227e+02 -1.36069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43831e+04 -8.16858e+04 3.79065e+05 2.99404e+02 -2.57656e+02 Constr. rmsd 3.23564e-06 DD step 14464999 vol min/aver 0.353 load imb.: force 6.8% pme mesh/force 1.217 Step Time 14465000 28930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49455e+03 2.42512e+04 1.67746e+04 1.69289e+02 2.70201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41112e+04 -3.00020e+03 -1.47086e+05 5.67985e+02 -1.35238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51435e+04 -8.00947e+04 3.78934e+05 3.03591e+02 -6.18178e+02 Constr. rmsd 3.25540e-06 DD step 14469999 vol min/aver 0.349 load imb.: force 6.3% pme mesh/force 1.259 Step Time 14470000 28940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41975e+03 2.40815e+04 1.69325e+04 1.46398e+02 2.81132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41648e+04 -2.13973e+03 -1.48359e+05 6.15104e+02 -1.35657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43418e+04 -8.13149e+04 3.79129e+05 2.99177e+02 -1.93367e+02 Constr. rmsd 3.04349e-06 DD step 14474999 vol min/aver 0.334 load imb.: force 5.0% pme mesh/force 1.244 Step Time 14475000 28950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44299e+03 2.38234e+04 1.69777e+04 1.69725e+02 2.74705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42219e+04 -2.17098e+03 -1.48374e+05 5.72922e+02 -1.36033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47527e+04 -8.12804e+04 3.79587e+05 3.01439e+02 -1.92710e+02 Constr. rmsd 3.32194e-06 DD step 14479999 vol min/aver 0.407 load imb.: force 5.9% pme mesh/force 1.172 Step Time 14480000 28960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51361e+03 2.42116e+04 1.69926e+04 1.79684e+02 2.93454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40745e+04 -1.98323e+03 -1.48787e+05 5.75918e+02 -1.35437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53861e+04 -8.00509e+04 3.79858e+05 3.04926e+02 4.01715e+01 Constr. rmsd 3.12569e-06 DD step 14484999 vol min/aver 0.336 load imb.: force 6.7% pme mesh/force 1.210 Step Time 14485000 28970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36421e+03 2.42732e+04 1.70051e+04 1.75292e+02 2.80941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39680e+04 -2.26621e+03 -1.48285e+05 5.91199e+02 -1.35301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51427e+04 -8.01580e+04 3.80065e+05 3.03586e+02 1.09154e+02 Constr. rmsd 3.26926e-06 DD step 14489999 vol min/aver 0.348 load imb.: force 7.8% pme mesh/force 1.205 Step Time 14490000 28980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16394e+03 2.39489e+04 1.66851e+04 1.75318e+02 2.88306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37402e+04 -2.41453e+03 -1.48717e+05 5.89939e+02 -1.36425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49178e+04 -8.15075e+04 3.80176e+05 3.02348e+02 4.75874e+02 Constr. rmsd 3.19987e-06 DD step 14494999 vol min/aver 0.355 load imb.: force 10.5% pme mesh/force 1.229 Step Time 14495000 28990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29637e+03 2.38227e+04 1.70078e+04 1.64562e+02 2.74375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37484e+04 -2.52983e+03 -1.47924e+05 5.89996e+02 -1.35577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45588e+04 -8.10183e+04 3.80153e+05 3.00371e+02 -8.91927e-01 Constr. rmsd 3.21797e-06 DD step 14499999 vol min/aver 0.369 load imb.: force 5.8% pme mesh/force 1.233 Step Time 14500000 29000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46439e+03 2.38240e+04 1.68354e+04 1.79097e+02 2.85115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39292e+04 -2.42551e+03 -1.48089e+05 6.04469e+02 -1.35685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55868e+04 -8.00982e+04 3.80311e+05 3.06031e+02 -1.10569e+02 Constr. rmsd 3.29567e-06 DD step 14504999 vol min/aver 0.355 load imb.: force 8.3% pme mesh/force 1.186 Step Time 14505000 29010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47773e+03 2.39561e+04 1.70427e+04 2.07649e+02 2.82623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40570e+04 -2.45775e+03 -1.47547e+05 5.83538e+02 -1.34968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50737e+04 -7.98940e+04 3.80412e+05 3.03206e+02 -3.05296e+02 Constr. rmsd 3.14638e-06 DD step 14509999 vol min/aver 0.350 load imb.: force 8.0% pme mesh/force 1.218 Step Time 14510000 29020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25369e+03 2.40329e+04 1.69843e+04 1.61012e+02 2.87668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39008e+04 -2.78867e+03 -1.47437e+05 5.82077e+02 -1.35236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48936e+04 -8.03420e+04 3.80371e+05 3.02215e+02 -1.22491e+02 Constr. rmsd 3.11824e-06 DD step 14514999 vol min/aver 0.459 load imb.: force 9.1% pme mesh/force 1.216 Step Time 14515000 29030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58461e+03 2.37299e+04 1.68508e+04 1.80279e+02 2.87117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40462e+04 -2.58943e+03 -1.47065e+05 5.57890e+02 -1.34926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62623e+04 -7.86640e+04 3.80716e+05 3.09750e+02 3.00758e+01 Constr. rmsd 3.37365e-06 DD step 14519999 vol min/aver 0.428 load imb.: force 6.9% pme mesh/force 1.203 Step Time 14520000 29040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29253e+03 2.40165e+04 1.69391e+04 1.66350e+02 2.86294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40889e+04 -2.45217e+03 -1.48232e+05 5.98595e+02 -1.35897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53523e+04 -8.05448e+04 3.80991e+05 3.04740e+02 4.39295e+02 Constr. rmsd 3.23592e-06 DD step 14524999 vol min/aver 0.417 load imb.: force 4.7% pme mesh/force 1.217 Step Time 14525000 29050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40364e+03 2.40761e+04 1.69212e+04 1.79720e+02 2.82262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40939e+04 -2.19796e+03 -1.48996e+05 5.44551e+02 -1.36340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53313e+04 -8.10091e+04 3.81151e+05 3.04625e+02 1.01861e+02 Constr. rmsd 3.24886e-06 DD step 14529999 vol min/aver 0.382 load imb.: force 5.4% pme mesh/force 1.218 Step Time 14530000 29060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56044e+03 2.46339e+04 1.69497e+04 1.74880e+02 2.87672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39535e+04 -2.38161e+03 -1.47591e+05 5.49739e+02 -1.34181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47706e+04 -7.94103e+04 3.81533e+05 3.01538e+02 1.82172e+02 Constr. rmsd 3.07296e-06 DD step 14534999 vol min/aver 0.404 load imb.: force 6.3% pme mesh/force 1.214 Step Time 14535000 29070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40087e+03 2.39662e+04 1.68139e+04 1.71419e+02 2.69622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39070e+04 -2.61920e+03 -1.48662e+05 5.74273e+02 -1.36565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53110e+04 -8.12542e+04 3.81601e+05 3.04513e+02 -1.74972e+02 Constr. rmsd 3.09675e-06 DD step 14539999 vol min/aver 0.446 load imb.: force 9.3% pme mesh/force 1.200 Step Time 14540000 29080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36594e+03 2.41496e+04 1.66668e+04 1.56096e+02 2.78300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35938e+04 -2.23976e+03 -1.49295e+05 5.63123e+02 -1.36444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56797e+04 -8.07642e+04 3.81632e+05 3.06543e+02 -9.86691e+01 Constr. rmsd 3.28888e-06 DD step 14544999 vol min/aver 0.464 load imb.: force 5.7% pme mesh/force 1.216 Step Time 14545000 29090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17598e+03 2.39360e+04 1.67306e+04 1.59300e+02 2.86387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38609e+04 -2.22430e+03 -1.48847e+05 5.77690e+02 -1.36488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48106e+04 -8.16777e+04 3.81774e+05 3.01758e+02 5.70847e+02 Constr. rmsd 3.08760e-06 DD step 14549999 vol min/aver 0.467 load imb.: force 7.6% pme mesh/force 1.180 Step Time 14550000 29100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35012e+03 2.38673e+04 1.69176e+04 1.65798e+02 2.84940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40377e+04 -2.18794e+03 -1.49157e+05 5.27927e+02 -1.36704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40625e+04 -8.26415e+04 3.82243e+05 2.97639e+02 4.50183e+02 Constr. rmsd 2.97415e-06 DD step 14554999 vol min/aver 0.371 load imb.: force 8.1% pme mesh/force 1.175 Step Time 14555000 29110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49919e+03 2.40478e+04 1.67817e+04 1.54756e+02 2.83819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42031e+04 -2.83748e+03 -1.48017e+05 5.27324e+02 -1.36209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50984e+04 -8.11104e+04 3.82426e+05 3.03342e+02 -2.88830e+01 Constr. rmsd 3.19442e-06 DD step 14559999 vol min/aver 0.486 load imb.: force 7.2% pme mesh/force 1.225 Step Time 14560000 29120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39314e+03 2.36524e+04 1.67671e+04 1.73273e+02 2.77379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37993e+04 -2.21939e+03 -1.49262e+05 5.88689e+02 -1.36933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45152e+04 -8.24174e+04 3.82445e+05 3.00132e+02 7.14440e+01 Constr. rmsd 3.14148e-06 DD step 14564999 vol min/aver 0.468 load imb.: force 5.9% pme mesh/force 1.194 Step Time 14565000 29130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45688e+03 2.41626e+04 1.68571e+04 1.73141e+02 2.80260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39643e+04 -2.74301e+03 -1.47820e+05 5.82521e+02 -1.35492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47114e+04 -8.07808e+04 3.82524e+05 3.01212e+02 -7.84550e+01 Constr. rmsd 3.14247e-06 DD step 14569999 vol min/aver 0.393 load imb.: force 7.0% pme mesh/force 1.238 Step Time 14570000 29140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23193e+03 2.38947e+04 1.67533e+04 1.59674e+02 2.74749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40508e+04 -1.97376e+03 -1.49293e+05 5.87231e+02 -1.36943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40484e+04 -8.28950e+04 3.82780e+05 2.97561e+02 -6.76783e+01 Constr. rmsd 2.98288e-06 DD step 14574999 vol min/aver 0.323 load imb.: force 10.7% pme mesh/force 1.221 Step Time 14575000 29150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47530e+03 2.38536e+04 1.68356e+04 1.72501e+02 2.75077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37849e+04 -3.09500e+03 -1.47466e+05 6.00929e+02 -1.35657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50515e+04 -8.06060e+04 3.82830e+05 3.03084e+02 -4.48094e+02 Constr. rmsd 3.16183e-06 DD step 14579999 vol min/aver 0.342 load imb.: force 10.4% pme mesh/force 1.299 Step Time 14580000 29160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36716e+03 2.43389e+04 1.69327e+04 1.58707e+02 2.80634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40585e+04 -2.61795e+03 -1.48774e+05 5.69949e+02 -1.36276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51947e+04 -8.10818e+04 3.83120e+05 3.03872e+02 2.10215e+02 Constr. rmsd 3.17380e-06 DD step 14584999 vol min/aver 0.317 load imb.: force 4.4% pme mesh/force 1.227 Step Time 14585000 29170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39966e+03 2.44325e+04 1.67195e+04 1.72472e+02 2.72665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41682e+04 -2.13524e+03 -1.48341e+05 5.89273e+02 -1.35604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54750e+04 -8.01293e+04 3.82912e+05 3.05416e+02 -2.20811e+02 Constr. rmsd 3.22888e-06 DD step 14589999 vol min/aver 0.328 load imb.: force 9.7% pme mesh/force 1.211 Step Time 14590000 29180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36268e+03 2.41502e+04 1.69691e+04 1.64864e+02 2.83178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43425e+04 -2.53138e+03 -1.47295e+05 5.83731e+02 -1.35106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47758e+04 -8.03304e+04 3.83033e+05 3.01566e+02 -1.59870e+02 Constr. rmsd 3.09995e-06 DD step 14594999 vol min/aver 0.355 load imb.: force 7.2% pme mesh/force 1.184 Step Time 14595000 29190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38782e+03 2.38081e+04 1.68212e+04 1.70251e+02 2.75788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42013e+04 -2.71451e+03 -1.47202e+05 5.69257e+02 -1.35603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55216e+04 -8.00819e+04 3.83164e+05 3.05672e+02 6.97219e+01 Constr. rmsd 3.20505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14599999 vol min/aver 0.310! load imb.: force 5.6% pme mesh/force 1.237 Step Time 14600000 29200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57375e+03 2.41427e+04 1.67522e+04 1.84218e+02 2.70853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38717e+04 -2.64677e+03 -1.47318e+05 6.02348e+02 -1.34873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51061e+04 -7.97669e+04 3.83432e+05 3.03385e+02 -2.35409e+02 Constr. rmsd 3.22324e-06 DD step 14604999 vol min/aver 0.306 load imb.: force 10.3% pme mesh/force 1.258 Step Time 14605000 29210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49094e+03 2.39944e+04 1.67439e+04 1.47681e+02 2.81934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40773e+04 -2.38614e+03 -1.48543e+05 5.92273e+02 -1.36218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47827e+04 -8.14357e+04 3.83499e+05 3.01604e+02 1.69969e+02 Constr. rmsd 3.19285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14609999 vol min/aver 0.301! load imb.: force 5.7% pme mesh/force 1.205 Step Time 14610000 29220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41044e+03 2.35991e+04 1.69536e+04 1.97126e+02 2.91484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40057e+04 -2.00019e+03 -1.48280e+05 5.75755e+02 -1.35635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56480e+04 -7.99871e+04 3.83655e+05 3.06368e+02 2.05851e+02 Constr. rmsd 3.22955e-06 DD step 14614999 vol min/aver 0.352 load imb.: force 6.2% pme mesh/force 1.220 Step Time 14615000 29230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28282e+03 2.40711e+04 1.69426e+04 1.60835e+02 2.82409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38984e+04 -2.00217e+03 -1.48099e+05 5.70167e+02 -1.35148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51052e+04 -8.00424e+04 3.83888e+05 3.03380e+02 4.63264e+00 Constr. rmsd 3.22664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14619999 vol min/aver 0.304! load imb.: force 7.6% pme mesh/force 1.202 Step Time 14620000 29240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28076e+03 2.37589e+04 1.68190e+04 1.95160e+02 2.85742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35874e+04 -2.53304e+03 -1.48607e+05 5.41031e+02 -1.36275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48055e+04 -8.14698e+04 3.84109e+05 3.01730e+02 4.97080e+02 Constr. rmsd 3.18129e-06 DD step 14624999 vol min/aver 0.321 load imb.: force 7.0% pme mesh/force 1.217 Step Time 14625000 29250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49325e+03 2.41510e+04 1.67056e+04 1.85463e+02 2.81969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38706e+04 -2.71331e+03 -1.48183e+05 5.62151e+02 -1.35850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46172e+04 -8.12326e+04 3.84433e+05 3.00693e+02 -5.04530e+01 Constr. rmsd 3.30810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14629999 vol min/aver 0.292! load imb.: force 6.8% pme mesh/force 1.231 Step Time 14630000 29260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15227e+03 2.38113e+04 1.68835e+04 1.41102e+02 2.87689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39035e+04 -2.13882e+03 -1.48566e+05 5.80785e+02 -1.36163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45834e+04 -8.15793e+04 3.84356e+05 3.00507e+02 4.78676e+00 Constr. rmsd 3.20570e-06 DD step 14634999 vol min/aver 0.423 load imb.: force 8.5% pme mesh/force 1.081 Step Time 14635000 29270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36468e+03 2.38029e+04 1.68344e+04 1.76286e+02 2.73744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38541e+04 -2.44990e+03 -1.47705e+05 5.87278e+02 -1.35506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50939e+04 -8.04118e+04 3.84428e+05 3.03317e+02 -5.79524e+02 Constr. rmsd 3.16924e-06 DD step 14639999 vol min/aver 0.336 load imb.: force 6.2% pme mesh/force 1.260 Step Time 14640000 29280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14025e+03 2.41048e+04 1.68271e+04 1.69419e+02 2.76716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39342e+04 -3.55631e+03 -1.46878e+05 6.11201e+02 -1.35748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54092e+04 -8.03392e+04 3.84687e+05 3.05053e+02 -3.10083e+02 Constr. rmsd 3.19070e-06 DD step 14644999 vol min/aver 0.441 load imb.: force 8.1% pme mesh/force 1.299 Step Time 14645000 29290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44455e+03 2.40611e+04 1.69047e+04 1.64309e+02 2.77350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40452e+04 -2.62386e+03 -1.48335e+05 5.58063e+02 -1.36098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52211e+04 -8.08766e+04 3.85062e+05 3.04018e+02 -3.14523e+02 Constr. rmsd 3.17026e-06 DD step 14649999 vol min/aver 0.342 load imb.: force 8.3% pme mesh/force 1.185 Step Time 14650000 29300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44200e+03 2.37641e+04 1.68341e+04 1.77649e+02 2.86777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42059e+04 -2.18611e+03 -1.48363e+05 5.48778e+02 -1.36121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54874e+04 -8.06334e+04 3.85252e+05 3.05484e+02 2.86064e+02 Constr. rmsd 3.21257e-06 DD step 14654999 vol min/aver 0.390 load imb.: force 5.7% pme mesh/force 1.202 Step Time 14655000 29310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31328e+03 2.37516e+04 1.66443e+04 2.06985e+02 2.80001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37140e+04 -2.26751e+03 -1.48495e+05 5.86439e+02 -1.36173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47848e+04 -8.13886e+04 3.85336e+05 3.01616e+02 4.88063e+01 Constr. rmsd 3.13067e-06 DD step 14659999 vol min/aver 0.420 load imb.: force 6.8% pme mesh/force 1.206 Step Time 14660000 29320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46302e+03 2.41289e+04 1.69697e+04 1.31994e+02 2.85524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38847e+04 -3.09255e+03 -1.47144e+05 5.81710e+02 -1.34990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49082e+04 -8.00821e+04 3.85682e+05 3.02295e+02 -1.28501e+02 Constr. rmsd 3.15509e-06 DD step 14664999 vol min/aver 0.458 load imb.: force 6.1% pme mesh/force 1.261 Step Time 14665000 29330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35408e+03 2.39437e+04 1.68206e+04 1.67523e+02 2.82595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38470e+04 -2.39269e+03 -1.48332e+05 5.92616e+02 -1.35867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46040e+04 -8.12633e+04 3.85783e+05 3.00620e+02 1.96558e+02 Constr. rmsd 3.16881e-06 DD step 14669999 vol min/aver 0.452 load imb.: force 9.2% pme mesh/force 1.250 Step Time 14670000 29340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34837e+03 2.42774e+04 1.68432e+04 1.67036e+02 2.78956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40264e+04 -2.25541e+03 -1.48356e+05 6.06868e+02 -1.35605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43764e+04 -8.12288e+04 3.86036e+05 2.99367e+02 1.40211e+02 Constr. rmsd 3.11489e-06 DD step 14674999 vol min/aver 0.395 load imb.: force 5.8% pme mesh/force 1.219 Step Time 14675000 29350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33939e+03 2.43605e+04 1.68936e+04 1.45668e+02 2.94497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40403e+04 -2.54358e+03 -1.47944e+05 5.48942e+02 -1.35295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47678e+04 -8.05270e+04 3.86339e+05 3.01522e+02 6.29565e+02 Constr. rmsd 3.07386e-06 DD step 14679999 vol min/aver 0.401 load imb.: force 7.5% pme mesh/force 1.219 Step Time 14680000 29360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35251e+03 2.38697e+04 1.68356e+04 1.83692e+02 2.78726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36598e+04 -2.53849e+03 -1.48493e+05 5.73474e+02 -1.36089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48292e+04 -8.12602e+04 3.86230e+05 3.01860e+02 -4.83504e+02 Constr. rmsd 3.19841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14684999 vol min/aver 0.369! load imb.: force 5.3% pme mesh/force 1.219 Step Time 14685000 29370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46038e+03 2.40088e+04 1.67807e+04 1.63648e+02 2.85176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37416e+04 -2.39917e+03 -1.49154e+05 5.69975e+02 -1.36460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43849e+04 -8.20749e+04 3.86550e+05 2.99414e+02 -2.36336e+02 Constr. rmsd 3.06136e-06 DD step 14689999 vol min/aver 0.359 load imb.: force 3.9% pme mesh/force 1.229 Step Time 14690000 29380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39399e+03 2.41008e+04 1.67137e+04 1.61154e+02 2.76753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40789e+04 -2.49379e+03 -1.48583e+05 6.04441e+02 -1.36414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48359e+04 -8.15784e+04 3.86579e+05 3.01897e+02 3.25130e+02 Constr. rmsd 3.25028e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14694999 vol min/aver 0.375! load imb.: force 6.9% pme mesh/force 1.247 Step Time 14695000 29390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29450e+03 2.39265e+04 1.68616e+04 1.73078e+02 2.90662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35747e+04 -3.16624e+03 -1.47805e+05 5.69496e+02 -1.35814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48476e+04 -8.09667e+04 3.86634e+05 3.01961e+02 -2.60755e+02 Constr. rmsd 3.05769e-06 DD step 14699999 vol min/aver 0.440 load imb.: force 4.3% pme mesh/force 1.194 Step Time 14700000 29400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37522e+03 2.43970e+04 1.66432e+04 2.04200e+02 2.74471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35949e+04 -2.04794e+03 -1.49215e+05 5.66338e+02 -1.35927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45624e+04 -8.13647e+04 3.86906e+05 3.00392e+02 1.31153e+02 Constr. rmsd 3.18539e-06 DD step 14704999 vol min/aver 0.395 load imb.: force 7.4% pme mesh/force 1.191 Step Time 14705000 29410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47123e+03 2.39824e+04 1.67532e+04 1.75986e+02 2.77818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35342e+04 -1.97802e+03 -1.48691e+05 5.18405e+02 -1.35523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51077e+04 -8.04158e+04 3.87132e+05 3.03393e+02 -1.17253e+02 Constr. rmsd 3.28087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14709999 vol min/aver 0.305! load imb.: force 5.9% pme mesh/force 1.232 Step Time 14710000 29420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47999e+03 2.39138e+04 1.67669e+04 1.62011e+02 2.89939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36192e+04 -2.08527e+03 -1.48019e+05 6.07356e+02 -1.34895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52671e+04 -7.96275e+04 3.87090e+05 3.04271e+02 1.68398e+02 Constr. rmsd 3.26492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14714999 vol min/aver 0.361! load imb.: force 5.6% pme mesh/force 1.197 Step Time 14715000 29430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57544e+03 2.39769e+04 1.68582e+04 1.55731e+02 2.79343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39101e+04 -2.37795e+03 -1.48054e+05 5.99214e+02 -1.35384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58611e+04 -7.95226e+04 3.87231e+05 3.07541e+02 -1.94993e+02 Constr. rmsd 3.24755e-06 DD step 14719999 vol min/aver 0.407 load imb.: force 5.8% pme mesh/force 1.206 Step Time 14720000 29440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41095e+03 2.33051e+04 1.68546e+04 1.75580e+02 2.88965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36086e+04 -2.10954e+03 -1.48949e+05 5.89241e+02 -1.36442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46718e+04 -8.17706e+04 3.87518e+05 3.00993e+02 2.77894e+02 Constr. rmsd 3.20522e-06 DD step 14724999 vol min/aver 0.393 load imb.: force 7.2% pme mesh/force 1.212 Step Time 14725000 29450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55086e+03 2.40180e+04 1.66149e+04 1.60999e+02 2.80716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38475e+04 -1.35539e+03 -1.49722e+05 5.66774e+02 -1.36206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47353e+04 -8.14711e+04 3.87815e+05 3.01343e+02 2.89408e+02 Constr. rmsd 3.22325e-06 DD step 14729999 vol min/aver 0.353 load imb.: force 5.6% pme mesh/force 1.224 Step Time 14730000 29460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43331e+03 2.40879e+04 1.67654e+04 1.60987e+02 2.88254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35575e+04 -2.16969e+03 -1.48460e+05 5.88289e+02 -1.35269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55171e+04 -7.97521e+04 3.87824e+05 3.05647e+02 -2.83299e+02 Constr. rmsd 3.27718e-06 DD step 14734999 vol min/aver 0.394 load imb.: force 5.5% pme mesh/force 1.265 Step Time 14735000 29470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32908e+03 2.41280e+04 1.68372e+04 1.51304e+02 2.71375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37450e+04 -2.74687e+03 -1.48085e+05 5.62532e+02 -1.35855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53703e+04 -8.04842e+04 3.88054e+05 3.04839e+02 -3.83581e+02 Constr. rmsd 3.14750e-06 DD step 14739999 vol min/aver 0.369 load imb.: force 5.6% pme mesh/force 1.196 Step Time 14740000 29480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38344e+03 2.40078e+04 1.69376e+04 1.58222e+02 2.76879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38170e+04 -2.64359e+03 -1.47870e+05 5.99833e+02 -1.35474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49276e+04 -8.05468e+04 3.88195e+05 3.02402e+02 -1.56919e+01 Constr. rmsd 3.34384e-06 DD step 14744999 vol min/aver 0.436 load imb.: force 12.0% pme mesh/force 1.227 Step Time 14745000 29490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35166e+03 2.40241e+04 1.67113e+04 1.80861e+02 2.80583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32855e+04 -2.48396e+03 -1.47826e+05 5.81293e+02 -1.34941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51178e+04 -7.98228e+04 3.88262e+05 3.03449e+02 3.95111e+01 Constr. rmsd 3.09225e-06 DD step 14749999 vol min/aver 0.390 load imb.: force 6.2% pme mesh/force 1.242 Step Time 14750000 29500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46108e+03 2.34012e+04 1.66792e+04 1.60711e+02 2.78777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33974e+04 -1.79576e+03 -1.50015e+05 5.95713e+02 -1.37122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46525e+04 -8.24697e+04 3.88485e+05 3.00887e+02 9.97818e+01 Constr. rmsd 3.06120e-06 DD step 14754999 vol min/aver 0.544 load imb.: force 14.7% pme mesh/force 1.164 Step Time 14755000 29510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41796e+03 2.42291e+04 1.67875e+04 1.69110e+02 2.76642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34356e+04 -2.92484e+03 -1.48215e+05 5.73976e+02 -1.35631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52956e+04 -8.03356e+04 3.88872e+05 3.04428e+02 -4.35730e+02 Constr. rmsd 3.20047e-06 DD step 14759999 vol min/aver 0.362 load imb.: force 8.7% pme mesh/force 1.209 Step Time 14760000 29520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42365e+03 2.40140e+04 1.68827e+04 1.59170e+02 2.84307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39186e+04 -2.39338e+03 -1.48141e+05 5.39196e+02 -1.35591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51062e+04 -8.04851e+04 3.88765e+05 3.03385e+02 -1.12831e+02 Constr. rmsd 3.26096e-06 DD step 14764999 vol min/aver 0.378 load imb.: force 6.4% pme mesh/force 1.238 Step Time 14765000 29530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51695e+03 2.41011e+04 1.69138e+04 1.58957e+02 2.74593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36672e+04 -2.68692e+03 -1.47507e+05 5.61818e+02 -1.34862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55152e+04 -7.93473e+04 3.88751e+05 3.05637e+02 -6.98341e+02 Constr. rmsd 3.13527e-06 DD step 14769999 vol min/aver 0.405 load imb.: force 5.5% pme mesh/force 1.225 Step Time 14770000 29540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28938e+03 2.35694e+04 1.68132e+04 1.90892e+02 2.77185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31196e+04 -2.09060e+03 -1.49518e+05 5.40378e+02 -1.36553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43060e+04 -8.22467e+04 3.89044e+05 2.98979e+02 -3.58826e+02 Constr. rmsd 3.25389e-06 DD step 14774999 vol min/aver 0.406 load imb.: force 7.3% pme mesh/force 1.220 Step Time 14775000 29550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47255e+03 2.40133e+04 1.68057e+04 1.72862e+02 2.82706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34001e+04 -2.49480e+03 -1.48538e+05 5.67639e+02 -1.35573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47282e+04 -8.08450e+04 3.89284e+05 3.01304e+02 -1.25147e+02 Constr. rmsd 3.17347e-06 DD step 14779999 vol min/aver 0.433 load imb.: force 7.9% pme mesh/force 1.217 Step Time 14780000 29560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49264e+03 2.41687e+04 1.66784e+04 1.74612e+02 2.87231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32976e+04 -2.00948e+03 -1.48700e+05 6.15670e+02 -1.35005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59404e+04 -7.90644e+04 3.89250e+05 3.07978e+02 8.13989e+01 Constr. rmsd 3.21137e-06 DD step 14784999 vol min/aver 0.443 load imb.: force 5.2% pme mesh/force 1.279 Step Time 14785000 29570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46210e+03 2.42958e+04 1.69908e+04 1.86450e+02 2.72159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33778e+04 -1.98109e+03 -1.49076e+05 5.55728e+02 -1.35222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48353e+04 -8.03868e+04 3.89492e+05 3.01894e+02 6.86331e+01 Constr. rmsd 3.16103e-06 DD step 14789999 vol min/aver 0.358 load imb.: force 6.2% pme mesh/force 1.246 Step Time 14790000 29580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28009e+03 2.34976e+04 1.67796e+04 1.73747e+02 2.84448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31798e+04 -2.08917e+03 -1.49773e+05 5.64252e+02 -1.36902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54142e+04 -8.14878e+04 3.89740e+05 3.05081e+02 1.02874e+03 Constr. rmsd 3.30714e-06 DD step 14794999 vol min/aver 0.503 load imb.: force 7.6% pme mesh/force 1.254 Step Time 14795000 29590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17480e+03 2.36848e+04 1.67846e+04 1.66537e+02 2.69956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35134e+04 -2.46111e+03 -1.49137e+05 5.90403e+02 -1.37011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47588e+04 -8.22523e+04 3.89765e+05 3.01473e+02 -4.68790e+02 Constr. rmsd 3.21819e-06 DD step 14799999 vol min/aver 0.368 load imb.: force 5.9% pme mesh/force 1.238 Step Time 14800000 29600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23646e+03 2.40710e+04 1.69562e+04 1.54048e+02 2.79099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35520e+04 -1.62473e+03 -1.49616e+05 5.77765e+02 -1.36006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45393e+04 -8.14668e+04 3.90169e+05 3.00264e+02 2.13238e+02 Constr. rmsd 3.00200e-06 DD step 14804999 vol min/aver 0.387 load imb.: force 5.6% pme mesh/force 1.202 Step Time 14805000 29610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33540e+03 2.37667e+04 1.67383e+04 1.66836e+02 2.85923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34216e+04 -2.07210e+03 -1.48591e+05 5.71473e+02 -1.35647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51731e+04 -8.04736e+04 3.90188e+05 3.03754e+02 7.80982e+01 Constr. rmsd 3.34173e-06 DD step 14809999 vol min/aver 0.321 load imb.: force 5.8% pme mesh/force 1.244 Step Time 14810000 29620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29782e+03 2.39341e+04 1.68402e+04 1.23303e+02 2.83743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37588e+04 -2.31537e+03 -1.48580e+05 5.68416e+02 -1.36053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49730e+04 -8.10804e+04 3.90259e+05 3.02652e+02 1.24559e+02 Constr. rmsd 3.10757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14814999 vol min/aver 0.300! load imb.: force 5.5% pme mesh/force 1.213 Step Time 14815000 29630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33992e+03 2.43360e+04 1.66410e+04 1.51121e+02 2.77426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33083e+04 -2.00921e+03 -1.48099e+05 5.88311e+02 -1.34585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54996e+04 -7.90858e+04 3.90465e+05 3.05551e+02 5.29548e+02 Constr. rmsd 3.34678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14819999 vol min/aver 0.299! load imb.: force 6.1% pme mesh/force 1.179 Step Time 14820000 29640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41614e+03 2.36915e+04 1.68829e+04 1.51808e+02 2.83486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36035e+04 -2.00256e+03 -1.48784e+05 5.62252e+02 -1.35850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42031e+04 -8.16471e+04 3.90811e+05 2.98413e+02 3.63243e+02 Constr. rmsd 3.14013e-06 DD step 14824999 vol min/aver 0.330 load imb.: force 3.8% pme mesh/force 1.219 Step Time 14825000 29650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33040e+03 2.42131e+04 1.68992e+04 1.70881e+02 2.82855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36022e+04 -1.86124e+03 -1.48574e+05 5.99392e+02 -1.34995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47594e+04 -8.02360e+04 3.90761e+05 3.01476e+02 1.39512e+02 Constr. rmsd 3.06698e-06 DD step 14829999 vol min/aver 0.354 load imb.: force 8.1% pme mesh/force 1.290 Step Time 14830000 29660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18787e+03 2.40681e+04 1.69736e+04 1.93727e+02 2.82605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38805e+04 -2.77503e+03 -1.47669e+05 5.57118e+02 -1.35518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55845e+04 -7.99335e+04 3.90985e+05 3.06019e+02 -1.15045e+02 Constr. rmsd 3.22744e-06 DD step 14834999 vol min/aver 0.364 load imb.: force 7.6% pme mesh/force 1.221 Step Time 14835000 29670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49179e+03 2.39570e+04 1.67935e+04 1.79213e+02 2.87623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37767e+04 -2.25487e+03 -1.48194e+05 6.03344e+02 -1.35325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46887e+04 -8.06361e+04 3.91245e+05 3.01086e+02 -7.03657e+00 Constr. rmsd 3.15914e-06 DD step 14839999 vol min/aver 0.325 load imb.: force 7.8% pme mesh/force 1.212 Step Time 14840000 29680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34679e+03 2.42018e+04 1.68530e+04 2.18215e+02 2.86470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39639e+04 -2.38976e+03 -1.47760e+05 6.27857e+02 -1.35001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56392e+04 -7.93623e+04 3.91287e+05 3.06320e+02 -1.40050e+02 Constr. rmsd 3.34798e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14844999 vol min/aver 0.345! load imb.: force 7.1% pme mesh/force 1.251 Step Time 14845000 29690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45049e+03 2.39440e+04 1.69028e+04 1.88990e+02 2.83782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37531e+04 -2.25234e+03 -1.47899e+05 5.85257e+02 -1.34995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52046e+04 -7.97906e+04 3.91427e+05 3.03927e+02 3.36136e+02 Constr. rmsd 3.11482e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14849999 vol min/aver 0.362! load imb.: force 8.2% pme mesh/force 1.274 Step Time 14850000 29700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17520e+03 2.42234e+04 1.67267e+04 1.44306e+02 2.79940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37639e+04 -1.80755e+03 -1.48550e+05 5.60370e+02 -1.35492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56644e+04 -7.98281e+04 3.91573e+05 3.06458e+02 2.41806e+02 Constr. rmsd 3.12427e-06 DD step 14854999 vol min/aver 0.374 load imb.: force 6.4% pme mesh/force 1.224 Step Time 14855000 29710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43733e+03 2.40763e+04 1.68804e+04 1.84860e+02 2.83190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38704e+04 -2.65951e+03 -1.47254e+05 5.34092e+02 -1.34839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52042e+04 -7.96351e+04 3.91639e+05 3.03925e+02 -3.02979e+02 Constr. rmsd 3.19829e-06 DD step 14859999 vol min/aver 0.355 load imb.: force 7.9% pme mesh/force 1.228 Step Time 14860000 29720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45829e+03 2.42298e+04 1.68640e+04 1.60307e+02 2.74014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31551e+04 -2.06118e+03 -1.48610e+05 5.76138e+02 -1.34797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52128e+04 -7.95845e+04 3.91920e+05 3.03972e+02 -4.99896e+01 Constr. rmsd 3.10879e-06 DD step 14864999 vol min/aver 0.400 load imb.: force 7.0% pme mesh/force 1.260 Step Time 14865000 29730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35054e+03 2.38952e+04 1.68520e+04 1.56459e+02 2.82341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37716e+04 -2.89736e+03 -1.47881e+05 5.62167e+02 -1.35910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54139e+04 -8.04964e+04 3.92107e+05 3.05079e+02 -2.04327e+02 Constr. rmsd 3.26440e-06 DD step 14869999 vol min/aver 0.414 load imb.: force 6.0% pme mesh/force 1.219 Step Time 14870000 29740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36699e+03 2.36879e+04 1.67802e+04 2.14239e+02 2.83425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39483e+04 -1.68195e+03 -1.49308e+05 5.55948e+02 -1.36498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56350e+04 -8.08634e+04 3.92235e+05 3.06297e+02 4.45546e+02 Constr. rmsd 3.20123e-06 DD step 14874999 vol min/aver 0.372 load imb.: force 6.1% pme mesh/force 1.217 Step Time 14875000 29750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29852e+03 2.39168e+04 1.69533e+04 1.35562e+02 2.91621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35317e+04 -2.40945e+03 -1.48746e+05 5.92680e+02 -1.35874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47925e+04 -8.10814e+04 3.92233e+05 3.01658e+02 -1.34201e+02 Constr. rmsd 3.13446e-06 DD step 14879999 vol min/aver 0.318 load imb.: force 4.4% pme mesh/force 1.261 Step Time 14880000 29760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21556e+03 2.38418e+04 1.68468e+04 1.46022e+02 2.77711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35202e+04 -2.65286e+03 -1.48331e+05 6.19982e+02 -1.36057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46901e+04 -8.13667e+04 3.92588e+05 3.01094e+02 4.33168e+01 Constr. rmsd 3.27593e-06 DD step 14884999 vol min/aver 0.359 load imb.: force 11.7% pme mesh/force 1.187 Step Time 14885000 29770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40526e+03 2.38366e+04 1.67315e+04 2.08318e+02 2.73770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34565e+04 -2.75608e+03 -1.47876e+05 5.75685e+02 -1.35594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57425e+04 -7.98513e+04 3.92814e+05 3.06888e+02 -1.12442e+02 Constr. rmsd 3.22953e-06 DD step 14889999 vol min/aver 0.331 load imb.: force 5.4% pme mesh/force 1.224 Step Time 14890000 29780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36903e+03 2.39764e+04 1.69753e+04 1.69216e+02 2.85883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38920e+04 -1.88472e+03 -1.49227e+05 5.84810e+02 -1.36070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52853e+04 -8.07849e+04 3.92909e+05 3.04371e+02 6.27160e+01 Constr. rmsd 3.22746e-06 DD step 14894999 vol min/aver 0.391 load imb.: force 5.5% pme mesh/force 1.241 Step Time 14895000 29790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20780e+03 2.36385e+04 1.68679e+04 1.94698e+02 2.76291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38153e+04 -1.86110e+03 -1.49175e+05 5.71523e+02 -1.36608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57159e+04 -8.08921e+04 3.93170e+05 3.06742e+02 1.95423e+02 Constr. rmsd 3.23943e-06 DD step 14899999 vol min/aver 0.390 load imb.: force 5.4% pme mesh/force 1.205 Step Time 14900000 29800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30173e+03 2.38456e+04 1.68702e+04 1.49386e+02 2.82874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34362e+04 -3.12704e+03 -1.47585e+05 5.74333e+02 -1.35578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46965e+04 -8.08820e+04 3.93420e+05 3.01129e+02 -8.52400e+01 Constr. rmsd 3.11845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14904999 vol min/aver 0.332! load imb.: force 6.8% pme mesh/force 1.184 Step Time 14905000 29810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47031e+03 2.37041e+04 1.69628e+04 1.59475e+02 2.77301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35262e+04 -2.02031e+03 -1.49048e+05 5.98019e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50777e+04 -8.08487e+04 3.93650e+05 3.03228e+02 2.86597e+02 Constr. rmsd 3.17692e-06 DD step 14909999 vol min/aver 0.331 load imb.: force 4.7% pme mesh/force 1.229 Step Time 14910000 29820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34749e+03 2.38258e+04 1.66695e+04 1.39625e+02 2.78085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33641e+04 -1.66707e+03 -1.49289e+05 6.15004e+02 -1.35942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50447e+04 -8.08971e+04 3.93437e+05 3.03047e+02 -2.00129e+02 Constr. rmsd 3.09403e-06 DD step 14914999 vol min/aver 0.341 load imb.: force 5.6% pme mesh/force 1.239 Step Time 14915000 29830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52671e+03 2.37833e+04 1.66646e+04 1.80842e+02 2.82010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38293e+04 -2.22276e+03 -1.48133e+05 5.93118e+02 -1.35616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49486e+04 -8.06677e+04 3.93627e+05 3.02517e+02 4.79226e+02 Constr. rmsd 3.16006e-06 DD step 14919999 vol min/aver 0.355 load imb.: force 6.9% pme mesh/force 1.206 Step Time 14920000 29840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43973e+03 2.36000e+04 1.68402e+04 1.68262e+02 2.77348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40981e+04 -2.66193e+03 -1.47508e+05 5.84008e+02 -1.35862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47814e+04 -8.10807e+04 3.93944e+05 3.01597e+02 -2.84474e+02 Constr. rmsd 3.20215e-06 DD step 14924999 vol min/aver 0.348 load imb.: force 6.7% pme mesh/force 1.292 Step Time 14925000 29850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40237e+03 2.46593e+04 1.67644e+04 2.01373e+02 2.85754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40769e+04 -1.88811e+03 -1.48020e+05 5.72154e+02 -1.34528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52989e+04 -7.92288e+04 3.93939e+05 3.04446e+02 -9.28627e+01 Constr. rmsd 3.27482e-06 DD step 14929999 vol min/aver 0.335 load imb.: force 6.7% pme mesh/force 1.214 Step Time 14930000 29860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28507e+03 2.41042e+04 1.69163e+04 1.88452e+02 2.84424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36655e+04 -2.01700e+03 -1.48543e+05 6.33548e+02 -1.35254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51987e+04 -8.00553e+04 3.94199e+05 3.03895e+02 1.40605e+02 Constr. rmsd 3.12449e-06 DD step 14934999 vol min/aver 0.382 load imb.: force 4.3% pme mesh/force 1.233 Step Time 14935000 29870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45960e+03 2.41393e+04 1.68943e+04 1.78857e+02 2.80131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35538e+04 -2.56811e+03 -1.47396e+05 5.95534e+02 -1.34449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57498e+04 -7.86995e+04 3.94263e+05 3.06929e+02 -1.81484e+02 Constr. rmsd 3.19822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 14939999 vol min/aver 0.365! load imb.: force 16.8% pme mesh/force 1.069 Step Time 14940000 29880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56077e+03 2.41268e+04 1.69287e+04 1.57660e+02 2.79685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38221e+04 -2.15112e+03 -1.48932e+05 5.82579e+02 -1.35752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53104e+04 -8.04415e+04 3.94643e+05 3.04509e+02 -6.17922e+01 Constr. rmsd 3.12721e-06 DD step 14944999 vol min/aver 0.358 load imb.: force 4.5% pme mesh/force 1.207 Step Time 14945000 29890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52064e+03 2.40227e+04 1.69701e+04 1.59762e+02 2.76566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38260e+04 -2.49809e+03 -1.48264e+05 5.81542e+02 -1.35568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47406e+04 -8.08269e+04 3.94794e+05 3.01373e+02 -1.07568e+02 Constr. rmsd 3.11731e-06 DD step 14949999 vol min/aver 0.370 load imb.: force 6.8% pme mesh/force 1.220 Step Time 14950000 29900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39286e+03 2.42260e+04 1.68138e+04 2.03989e+02 2.79103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34938e+04 -1.93374e+03 -1.49425e+05 6.12177e+02 -1.35813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49439e+04 -8.08688e+04 3.94848e+05 3.02492e+02 -3.13608e+02 Constr. rmsd 3.10277e-06 DD step 14954999 vol min/aver 0.354 load imb.: force 6.3% pme mesh/force 1.200 Step Time 14955000 29910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26626e+03 2.40130e+04 1.68650e+04 1.57433e+02 2.85447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35021e+04 -1.65515e+03 -1.49281e+05 5.98481e+02 -1.35683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43609e+04 -8.13224e+04 3.95001e+05 2.99282e+02 -4.39930e+01 Constr. rmsd 3.29711e-06 DD step 14959999 vol min/aver 0.402 load imb.: force 7.1% pme mesh/force 1.235 Step Time 14960000 29920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42703e+03 2.39079e+04 1.68216e+04 1.41112e+02 2.86166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36115e+04 -2.31859e+03 -1.48322e+05 5.97172e+02 -1.35496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56091e+04 -7.98866e+04 3.95147e+05 3.06154e+02 -5.33462e+01 Constr. rmsd 3.34282e-06 DD step 14964999 vol min/aver 0.354 load imb.: force 9.1% pme mesh/force 1.221 Step Time 14965000 29930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33544e+03 2.38402e+04 1.68315e+04 1.66349e+02 2.77467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33822e+04 -2.39790e+03 -1.48732e+05 6.15591e+02 -1.35948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51269e+04 -8.08214e+04 3.95177e+05 3.03499e+02 -5.28856e+02 Constr. rmsd 3.24834e-06 DD step 14969999 vol min/aver 0.397 load imb.: force 5.6% pme mesh/force 1.247 Step Time 14970000 29940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30258e+03 2.40895e+04 1.68435e+04 1.63082e+02 2.91886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33162e+04 -2.12064e+03 -1.49342e+05 5.67194e+02 -1.35894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51786e+04 -8.07151e+04 3.95591e+05 3.03784e+02 4.27212e+01 Constr. rmsd 3.16795e-06 DD step 14974999 vol min/aver 0.421 load imb.: force 7.2% pme mesh/force 1.210 Step Time 14975000 29950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25499e+03 2.41024e+04 1.67644e+04 1.51855e+02 2.82224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38750e+04 -3.21549e+03 -1.47421e+05 6.01540e+02 -1.35814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53290e+04 -8.04851e+04 3.95576e+05 3.04612e+02 -1.61584e+02 Constr. rmsd 3.14993e-06 DD step 14979999 vol min/aver 0.363 load imb.: force 5.2% pme mesh/force 1.213 Step Time 14980000 29960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40885e+03 2.42382e+04 1.68884e+04 1.69883e+02 2.87131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36260e+04 -2.35138e+03 -1.47944e+05 6.11894e+02 -1.34733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46079e+04 -8.01246e+04 3.95716e+05 3.00642e+02 -3.24312e+00 Constr. rmsd 3.04674e-06 DD step 14984999 vol min/aver 0.321 load imb.: force 13.2% pme mesh/force 1.200 Step Time 14985000 29970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28133e+03 2.38822e+04 1.68026e+04 1.60602e+02 2.81299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36952e+04 -2.63253e+03 -1.48544e+05 6.21394e+02 -1.36311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48616e+04 -8.14494e+04 3.95842e+05 3.02038e+02 -2.36626e+02 Constr. rmsd 3.08249e-06 DD step 14989999 vol min/aver 0.420 load imb.: force 6.3% pme mesh/force 1.167 Step Time 14990000 29980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44678e+03 2.41861e+04 1.68998e+04 1.85535e+02 2.79285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38137e+04 -2.59845e+03 -1.47809e+05 5.67971e+02 -1.35142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55001e+04 -7.96420e+04 3.96264e+05 3.05554e+02 -1.80281e+02 Constr. rmsd 3.28888e-06 DD step 14994999 vol min/aver 0.351 load imb.: force 6.5% pme mesh/force 1.175 Step Time 14995000 29990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25747e+03 2.35797e+04 1.70115e+04 1.43277e+02 2.93357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39246e+04 -1.98649e+03 -1.49511e+05 5.79961e+02 -1.36917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46370e+04 -8.22799e+04 3.96277e+05 3.00802e+02 -2.31744e+02 Constr. rmsd 2.98652e-06 DD step 14999999 vol min/aver 0.327 load imb.: force 6.1% pme mesh/force 1.225 Step Time 15000000 30000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25761e+03 2.40915e+04 1.67604e+04 1.57268e+02 2.77125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38319e+04 -2.52862e+03 -1.48573e+05 5.94041e+02 -1.36302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48922e+04 -8.14094e+04 3.96405e+05 3.02207e+02 -2.01063e+02 Constr. rmsd 3.20321e-06 DD step 15004999 vol min/aver 0.322 load imb.: force 9.2% pme mesh/force 1.307 Step Time 15005000 30010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40914e+03 2.36881e+04 1.68724e+04 1.79792e+02 2.89551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37923e+04 -3.05031e+03 -1.46900e+05 6.04078e+02 -1.35093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53929e+04 -7.97004e+04 3.96586e+05 3.04964e+02 5.48914e+02 Constr. rmsd 3.26798e-06 DD step 15009999 vol min/aver 0.351 load imb.: force 9.4% pme mesh/force 1.131 Step Time 15010000 30020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34795e+03 2.37850e+04 1.69454e+04 1.73712e+02 2.85775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38960e+04 -2.18185e+03 -1.48449e+05 5.89801e+02 -1.35828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56244e+04 -8.02031e+04 3.96734e+05 3.06238e+02 1.66243e+02 Constr. rmsd 3.17133e-06 DD step 15014999 vol min/aver 0.323 load imb.: force 5.3% pme mesh/force 1.187 Step Time 15015000 30030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52783e+03 2.38115e+04 1.68829e+04 1.69689e+02 2.90878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38427e+04 -1.44906e+03 -1.49441e+05 5.80171e+02 -1.35852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52040e+04 -8.06480e+04 3.96919e+05 3.03923e+02 2.87580e+02 Constr. rmsd 3.18568e-06 DD step 15019999 vol min/aver 0.394 load imb.: force 8.1% pme mesh/force 1.206 Step Time 15020000 30040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42273e+03 2.41291e+04 1.69938e+04 1.92983e+02 2.79866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32829e+04 -2.33536e+03 -1.48377e+05 5.44697e+02 -1.34914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52953e+04 -7.96183e+04 3.97213e+05 3.04426e+02 3.14830e+02 Constr. rmsd 3.24785e-06 DD step 15024999 vol min/aver 0.373 load imb.: force 7.9% pme mesh/force 1.244 Step Time 15025000 30050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39064e+03 2.43662e+04 1.71057e+04 1.80864e+02 2.81986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35369e+04 -3.08070e+03 -1.48042e+05 5.77746e+02 -1.35218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52419e+04 -7.99763e+04 3.97492e+05 3.04132e+02 -5.93195e+02 Constr. rmsd 3.07753e-06 DD step 15029999 vol min/aver 0.386 load imb.: force 5.2% pme mesh/force 1.202 Step Time 15030000 30060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27348e+03 2.40372e+04 1.67444e+04 1.57882e+02 2.72632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33493e+04 -2.46563e+03 -1.48779e+05 5.65718e+02 -1.36089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53275e+04 -8.07616e+04 3.97551e+05 3.04604e+02 -5.88652e+01 Constr. rmsd 3.19838e-06 DD step 15034999 vol min/aver 0.348 load imb.: force 6.4% pme mesh/force 1.216 Step Time 15035000 30070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35164e+03 2.39815e+04 1.68256e+04 1.65532e+02 2.77458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34826e+04 -2.28447e+03 -1.48725e+05 5.95643e+02 -1.35798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47090e+04 -8.10886e+04 3.97523e+05 3.01199e+02 2.80746e+02 Constr. rmsd 3.24199e-06 DD step 15039999 vol min/aver 0.396 load imb.: force 7.2% pme mesh/force 1.243 Step Time 15040000 30080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41311e+03 2.41006e+04 1.66391e+04 2.10841e+02 2.84972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34873e+04 -1.95819e+03 -1.48528e+05 5.86360e+02 -1.35174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52087e+04 -7.99653e+04 3.97625e+05 3.03949e+02 6.92424e+01 Constr. rmsd 3.19476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15044999 vol min/aver 0.287! load imb.: force 9.1% pme mesh/force 1.137 Step Time 15045000 30090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50342e+03 2.41682e+04 1.67962e+04 1.78411e+02 2.76890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34855e+04 -2.05544e+03 -1.49053e+05 5.92775e+02 -1.35586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51278e+04 -8.04584e+04 3.97886e+05 3.03504e+02 -2.05562e+02 Constr. rmsd 3.21574e-06 DD step 15049999 vol min/aver 0.334 load imb.: force 7.3% pme mesh/force 1.222 Step Time 15050000 30100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28622e+03 2.38266e+04 1.70662e+04 1.87309e+02 2.78560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38831e+04 -2.57962e+03 -1.48311e+05 5.94012e+02 -1.36028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43754e+04 -8.16526e+04 3.98052e+05 2.99362e+02 -4.59614e+01 Constr. rmsd 3.10369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15054999 vol min/aver 0.322! load imb.: force 8.2% pme mesh/force 1.237 Step Time 15055000 30110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35614e+03 2.42637e+04 1.70174e+04 1.66501e+02 2.87276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36984e+04 -2.41464e+03 -1.48692e+05 5.80900e+02 -1.35547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50548e+04 -8.04927e+04 3.98274e+05 3.03102e+02 -3.37203e+02 Constr. rmsd 3.15337e-06 DD step 15059999 vol min/aver 0.331 load imb.: force 5.3% pme mesh/force 1.232 Step Time 15060000 30120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36799e+03 2.37944e+04 1.68764e+04 1.56780e+02 2.83930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38903e+04 -1.77366e+03 -1.48374e+05 5.57222e+02 -1.35446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46061e+04 -8.08397e+04 3.98195e+05 3.00632e+02 3.56266e+01 Constr. rmsd 3.27425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15064999 vol min/aver 0.341! load imb.: force 6.5% pme mesh/force 1.216 Step Time 15065000 30130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40859e+03 2.44694e+04 1.70153e+04 1.81874e+02 2.77514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42002e+04 -2.71396e+03 -1.47446e+05 6.05133e+02 -1.34904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51532e+04 -7.97511e+04 3.98447e+05 3.03644e+02 -1.54156e+02 Constr. rmsd 3.06388e-06 DD step 15069999 vol min/aver 0.414 load imb.: force 5.8% pme mesh/force 1.218 Step Time 15070000 30140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53705e+03 2.38629e+04 1.67476e+04 1.85861e+02 2.75812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40206e+04 -3.26996e+03 -1.47582e+05 5.72354e+02 -1.36208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46044e+04 -8.16039e+04 3.98700e+05 3.00622e+02 -4.87161e+02 Constr. rmsd 3.11882e-06 DD step 15074999 vol min/aver 0.378 load imb.: force 11.2% pme mesh/force 1.213 Step Time 15075000 30150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40375e+03 2.46429e+04 1.68295e+04 1.81923e+02 2.76207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38321e+04 -2.07011e+03 -1.48156e+05 5.47812e+02 -1.34690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52588e+04 -7.94312e+04 3.98832e+05 3.04225e+02 -4.29235e+01 Constr. rmsd 3.05809e-06 DD step 15079999 vol min/aver 0.413 load imb.: force 6.3% pme mesh/force 1.238 Step Time 15080000 30160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46219e+03 2.41038e+04 1.68533e+04 1.95443e+02 2.81711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38472e+04 -2.23251e+03 -1.47552e+05 5.79114e+02 -1.34621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42706e+04 -8.03500e+04 3.98996e+05 2.98785e+02 4.52291e+01 Constr. rmsd 3.05985e-06 DD step 15084999 vol min/aver 0.371 load imb.: force 7.9% pme mesh/force 1.277 Step Time 15085000 30170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39023e+03 2.40977e+04 1.69175e+04 1.72469e+02 2.79484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39373e+04 -2.17278e+03 -1.48271e+05 5.65057e+02 -1.35444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53084e+04 -8.01353e+04 3.99308e+05 3.04498e+02 2.13449e+02 Constr. rmsd 3.26407e-06 DD step 15089999 vol min/aver 0.351 load imb.: force 7.5% pme mesh/force 1.274 Step Time 15090000 30180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38996e+03 2.38871e+04 1.68251e+04 1.25765e+02 2.83156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36285e+04 -2.03094e+03 -1.48855e+05 5.78359e+02 -1.35877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47167e+04 -8.11600e+04 3.99270e+05 3.01241e+02 1.57585e+02 Constr. rmsd 3.10167e-06 DD step 15094999 vol min/aver 0.394 load imb.: force 6.1% pme mesh/force 1.236 Step Time 15095000 30190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42810e+03 2.42186e+04 1.66654e+04 1.55989e+02 2.74377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34167e+04 -2.35587e+03 -1.48503e+05 5.70523e+02 -1.35493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53742e+04 -8.01187e+04 3.99609e+05 3.04861e+02 -2.45527e+02 Constr. rmsd 3.18630e-06 DD step 15099999 vol min/aver 0.357 load imb.: force 8.4% pme mesh/force 1.213 Step Time 15100000 30200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22666e+03 2.42455e+04 1.65155e+04 1.65997e+02 2.75419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33389e+04 -1.94429e+03 -1.48888e+05 5.87267e+02 -1.35676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54475e+04 -8.02283e+04 3.99532e+05 3.05264e+02 6.00928e+01 Constr. rmsd 3.12254e-06 DD step 15104999 vol min/aver 0.343 load imb.: force 6.1% pme mesh/force 1.196 Step Time 15105000 30210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26310e+03 2.40982e+04 1.66479e+04 1.57003e+02 2.83259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34377e+04 -2.36004e+03 -1.48348e+05 5.71120e+02 -1.35576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52969e+04 -8.02788e+04 3.99741e+05 3.04435e+02 5.30689e+02 Constr. rmsd 3.18684e-06 DD step 15109999 vol min/aver 0.337 load imb.: force 6.8% pme mesh/force 1.204 Step Time 15110000 30220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35513e+03 2.41259e+04 1.67168e+04 1.86173e+02 2.78630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32134e+04 -2.25524e+03 -1.48204e+05 6.18447e+02 -1.34884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59360e+04 -7.89484e+04 3.99961e+05 3.07954e+02 -1.81607e+02 Constr. rmsd 3.24164e-06 DD step 15114999 vol min/aver 0.485 load imb.: force 7.2% pme mesh/force 1.195 Step Time 15115000 30230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40639e+03 2.43511e+04 1.70092e+04 2.10418e+02 2.81338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32589e+04 -2.36596e+03 -1.48899e+05 5.56037e+02 -1.35177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48723e+04 -8.03049e+04 4.00098e+05 3.02097e+02 -3.89328e+01 Constr. rmsd 3.18438e-06 DD step 15119999 vol min/aver 0.332 load imb.: force 5.9% pme mesh/force 1.213 Step Time 15120000 30240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42612e+03 2.39052e+04 1.69676e+04 1.70780e+02 2.85433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34132e+04 -2.47661e+03 -1.48585e+05 6.06662e+02 -1.35544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55052e+04 -8.00391e+04 4.00274e+05 3.05582e+02 -5.03919e+02 Constr. rmsd 3.16373e-06 DD step 15124999 vol min/aver 0.361 load imb.: force 5.9% pme mesh/force 1.182 Step Time 15125000 30250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51828e+03 2.41020e+04 1.70023e+04 1.62751e+02 2.79385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36383e+04 -2.28340e+03 -1.47568e+05 5.69200e+02 -1.34341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58421e+04 -7.84994e+04 4.00477e+05 3.07436e+02 -1.79494e+02 Constr. rmsd 3.12392e-06 DD step 15129999 vol min/aver 0.312 load imb.: force 6.4% pme mesh/force 1.224 Step Time 15130000 30260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28165e+03 2.39433e+04 1.67268e+04 1.52571e+02 2.91375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31973e+04 -2.46777e+03 -1.48252e+05 5.69927e+02 -1.35329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50192e+04 -8.03101e+04 4.00382e+05 3.02906e+02 3.81340e+02 Constr. rmsd 3.25532e-06 DD step 15134999 vol min/aver 0.390 load imb.: force 5.2% pme mesh/force 1.222 Step Time 15135000 30270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41462e+03 2.41422e+04 1.67662e+04 1.82226e+02 2.88355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31399e+04 -1.93253e+03 -1.48993e+05 6.17181e+02 -1.35059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49080e+04 -8.01512e+04 4.00955e+05 3.02294e+02 2.14747e+02 Constr. rmsd 3.17731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15139999 vol min/aver 0.379! load imb.: force 8.3% pme mesh/force 1.152 Step Time 15140000 30280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22445e+03 2.40959e+04 1.67540e+04 1.50041e+02 2.95356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28696e+04 -2.49663e+03 -1.49465e+05 6.18839e+02 -1.36034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51036e+04 -8.09309e+04 4.01063e+05 3.03371e+02 1.47062e+02 Constr. rmsd 3.22857e-06 DD step 15144999 vol min/aver 0.332 load imb.: force 8.2% pme mesh/force 1.206 Step Time 15145000 30290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62116e+03 2.44283e+04 1.69331e+04 1.75337e+02 2.76588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32330e+04 -2.93301e+03 -1.47819e+05 5.92703e+02 -1.34469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45500e+04 -7.99189e+04 4.01276e+05 3.00323e+02 -2.70660e+02 Constr. rmsd 3.00263e-06 DD step 15149999 vol min/aver 0.393 load imb.: force 12.0% pme mesh/force 1.174 Step Time 15150000 30300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17223e+03 2.35031e+04 1.68247e+04 1.75668e+02 2.85842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36318e+04 -1.97337e+03 -1.49003e+05 6.02325e+02 -1.36472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48050e+04 -8.16669e+04 4.01401e+05 3.01727e+02 4.88431e+02 Constr. rmsd 3.16024e-06 DD step 15154999 vol min/aver 0.481 load imb.: force 7.1% pme mesh/force 1.232 Step Time 15155000 30310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22654e+03 2.40147e+04 1.69008e+04 1.49662e+02 2.85386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31639e+04 -1.90465e+03 -1.48166e+05 5.31893e+02 -1.34558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44547e+04 -8.01029e+04 4.01346e+05 2.99799e+02 1.60226e+02 Constr. rmsd 3.20009e-06 DD step 15159999 vol min/aver 0.343 load imb.: force 7.5% pme mesh/force 1.268 Step Time 15160000 30320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63253e+03 2.42915e+04 1.68466e+04 1.49525e+02 2.84004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32015e+04 -2.64905e+03 -1.47760e+05 5.72278e+02 -1.34279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51094e+04 -7.91692e+04 4.01619e+05 3.03403e+02 3.33368e+01 Constr. rmsd 3.23115e-06 DD step 15164999 vol min/aver 0.398 load imb.: force 6.2% pme mesh/force 1.225 Step Time 15165000 30330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42856e+03 2.38458e+04 1.68023e+04 1.52218e+02 2.76692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34686e+04 -2.75321e+03 -1.48408e+05 5.46635e+02 -1.36087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47201e+04 -8.13672e+04 4.01914e+05 3.01260e+02 -1.62520e+02 Constr. rmsd 3.25743e-06 DD step 15169999 vol min/aver 0.339 load imb.: force 4.9% pme mesh/force 1.202 Step Time 15170000 30340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28480e+03 2.40364e+04 1.67207e+04 1.92188e+02 2.81906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30832e+04 -2.24940e+03 -1.49451e+05 5.69725e+02 -1.36161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42024e+04 -8.19582e+04 4.02103e+05 2.98410e+02 1.32171e+02 Constr. rmsd 3.18914e-06 DD step 15174999 vol min/aver 0.326 load imb.: force 4.8% pme mesh/force 1.224 Step Time 15175000 30350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34147e+03 2.38799e+04 1.67379e+04 1.81177e+02 2.87227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31660e+04 -2.57927e+03 -1.49085e+05 5.52951e+02 -1.36265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54745e+04 -8.07903e+04 4.02349e+05 3.05413e+02 5.60253e+02 Constr. rmsd 3.07956e-06 DD step 15179999 vol min/aver 0.437 load imb.: force 6.6% pme mesh/force 1.202 Step Time 15180000 30360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43268e+03 2.40563e+04 1.67959e+04 1.39624e+02 2.79050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33668e+04 -2.47027e+03 -1.48297e+05 5.61955e+02 -1.35358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52551e+04 -8.01025e+04 4.02435e+05 3.04205e+02 -1.51717e+02 Constr. rmsd 3.09842e-06 DD step 15184999 vol min/aver 0.392 load imb.: force 6.6% pme mesh/force 1.253 Step Time 15185000 30370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37737e+03 2.46947e+04 1.67652e+04 2.36019e+02 2.74919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32905e+04 -2.33963e+03 -1.48813e+05 5.37219e+02 -1.35084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54191e+04 -7.96645e+04 4.02704e+05 3.05108e+02 -1.03086e+01 Constr. rmsd 3.34308e-06 DD step 15189999 vol min/aver 0.323 load imb.: force 9.1% pme mesh/force 1.120 Step Time 15190000 30380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.02594e+03 2.34068e+04 1.67931e+04 1.63561e+02 2.91279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27924e+04 -2.79942e+03 -1.48671e+05 5.75845e+02 -1.36384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51981e+04 -8.11862e+04 4.02630e+05 3.03891e+02 6.04872e+02 Constr. rmsd 3.08709e-06 DD step 15194999 vol min/aver 0.476 load imb.: force 6.6% pme mesh/force 1.185 Step Time 15195000 30390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25443e+03 2.34866e+04 1.67296e+04 2.04673e+02 2.76795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30514e+04 -1.66493e+03 -1.49537e+05 5.78199e+02 -1.36232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51345e+04 -8.10973e+04 4.02827e+05 3.03541e+02 2.78351e+02 Constr. rmsd 3.37884e-06 DD step 15199999 vol min/aver 0.329 load imb.: force 5.9% pme mesh/force 1.198 Step Time 15200000 30400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37559e+03 2.41399e+04 1.66812e+04 1.84687e+02 2.82346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31917e+04 -2.41922e+03 -1.48297e+05 5.57903e+02 -1.35145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48053e+04 -8.03398e+04 4.02936e+05 3.01729e+02 6.60896e+01 Constr. rmsd 3.22704e-06 DD step 15204999 vol min/aver 0.336 load imb.: force 4.6% pme mesh/force 1.230 Step Time 15205000 30410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29368e+03 2.46090e+04 1.69451e+04 1.62809e+02 2.83197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32967e+04 -2.34351e+03 -1.47971e+05 5.90599e+02 -1.34178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53824e+04 -7.87954e+04 4.03053e+05 3.04906e+02 -4.48809e+02 Constr. rmsd 3.22550e-06 DD step 15209999 vol min/aver 0.340 load imb.: force 6.8% pme mesh/force 1.226 Step Time 15210000 30420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50738e+03 2.38758e+04 1.69231e+04 1.66021e+02 2.82958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36023e+04 -1.94235e+03 -1.49115e+05 5.72953e+02 -1.35784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48495e+04 -8.09349e+04 4.03442e+05 3.01972e+02 1.21926e+02 Constr. rmsd 3.19771e-06 DD step 15214999 vol min/aver 0.371 load imb.: force 5.5% pme mesh/force 1.249 Step Time 15215000 30430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43104e+03 2.38838e+04 1.67775e+04 1.84740e+02 2.86788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37463e+04 -2.33515e+03 -1.48026e+05 5.57832e+02 -1.35405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48948e+04 -8.05104e+04 4.03522e+05 3.02221e+02 -4.89900e+02 Constr. rmsd 3.31567e-06 DD step 15219999 vol min/aver 0.437 load imb.: force 6.1% pme mesh/force 1.216 Step Time 15220000 30440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31281e+03 2.40104e+04 1.69609e+04 1.83582e+02 2.82648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35375e+04 -2.12482e+03 -1.48837e+05 6.18887e+02 -1.35586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50216e+04 -8.05647e+04 4.03736e+05 3.02920e+02 1.26357e+02 Constr. rmsd 3.21608e-06 DD step 15224999 vol min/aver 0.326 load imb.: force 5.1% pme mesh/force 1.215 Step Time 15225000 30450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18723e+03 2.40422e+04 1.68592e+04 1.65907e+02 2.82939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37501e+04 -2.02929e+03 -1.48800e+05 5.59533e+02 -1.35936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45964e+04 -8.13397e+04 4.04011e+05 3.00578e+02 5.03633e+02 Constr. rmsd 3.10444e-06 DD step 15229999 vol min/aver 0.345 load imb.: force 6.5% pme mesh/force 1.179 Step Time 15230000 30460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46007e+03 2.40843e+04 1.66770e+04 1.91608e+02 2.74807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32992e+04 -2.72885e+03 -1.48654e+05 5.92785e+02 -1.35928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55882e+04 -8.03398e+04 4.04173e+05 3.06039e+02 -3.28264e+02 Constr. rmsd 3.26351e-06 DD step 15234999 vol min/aver 0.329 load imb.: force 5.3% pme mesh/force 1.197 Step Time 15235000 30470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30454e+03 2.38734e+04 1.66950e+04 1.84877e+02 2.77277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32442e+04 -1.71446e+03 -1.49463e+05 5.84616e+02 -1.36007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44248e+04 -8.15819e+04 4.04149e+05 2.99634e+02 2.91926e+01 Constr. rmsd 3.16104e-06 DD step 15239999 vol min/aver 0.329 load imb.: force 8.5% pme mesh/force 1.225 Step Time 15240000 30480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41577e+03 2.39413e+04 1.68755e+04 1.75482e+02 2.88952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35717e+04 -2.15355e+03 -1.47452e+05 5.91953e+02 -1.34287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59114e+04 -7.83760e+04 4.04266e+05 3.07818e+02 2.36422e+02 Constr. rmsd 3.27060e-06 DD step 15244999 vol min/aver 0.352 load imb.: force 6.2% pme mesh/force 1.215 Step Time 15245000 30490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25238e+03 2.44617e+04 1.68393e+04 1.50945e+02 2.72815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36120e+04 -2.66559e+03 -1.48579e+05 5.92622e+02 -1.35832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58549e+04 -7.99771e+04 4.04515e+05 3.07507e+02 3.00883e+00 Constr. rmsd 3.16147e-06 DD step 15249999 vol min/aver 0.360 load imb.: force 6.8% pme mesh/force 1.220 Step Time 15250000 30500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33653e+03 2.42420e+04 1.69047e+04 1.65110e+02 2.89487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31083e+04 -2.80234e+03 -1.47880e+05 6.23766e+02 -1.34624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54501e+04 -7.91739e+04 4.04688e+05 3.05278e+02 1.39467e+02 Constr. rmsd 3.18203e-06 DD step 15254999 vol min/aver 0.356 load imb.: force 6.6% pme mesh/force 1.219 Step Time 15255000 30510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41571e+03 2.36803e+04 1.66025e+04 1.31459e+02 2.71982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31254e+04 -2.79342e+03 -1.49156e+05 5.75622e+02 -1.36949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40883e+04 -8.28610e+04 4.04926e+05 2.97781e+02 -6.84505e+02 Constr. rmsd 3.13783e-06 DD step 15259999 vol min/aver 0.327 load imb.: force 9.1% pme mesh/force 1.233 Step Time 15260000 30520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36092e+03 2.41501e+04 1.66016e+04 1.74928e+02 2.76359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32591e+04 -1.95563e+03 -1.48680e+05 6.10723e+02 -1.35233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50539e+04 -8.01793e+04 4.05015e+05 3.03097e+02 1.57392e+02 Constr. rmsd 3.31675e-06 DD step 15264999 vol min/aver 0.339 load imb.: force 8.0% pme mesh/force 1.230 Step Time 15265000 30530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43114e+03 2.37954e+04 1.68968e+04 1.70161e+02 2.78389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31867e+04 -2.56796e+03 -1.47952e+05 6.16698e+02 -1.35013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51835e+04 -7.98294e+04 4.04949e+05 3.03811e+02 6.85867e+01 Constr. rmsd 3.22947e-06 DD step 15269999 vol min/aver 0.352 load imb.: force 8.1% pme mesh/force 1.180 Step Time 15270000 30540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30940e+03 2.40095e+04 1.70165e+04 1.87352e+02 2.84963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31184e+04 -2.32196e+03 -1.48379e+05 5.75333e+02 -1.34871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54346e+04 -7.94368e+04 4.05168e+05 3.05193e+02 3.56750e+02 Constr. rmsd 3.08303e-06 DD step 15274999 vol min/aver 0.340 load imb.: force 6.6% pme mesh/force 1.193 Step Time 15275000 30550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42965e+03 2.40264e+04 1.69252e+04 1.91955e+02 2.92956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37088e+04 -2.51712e+03 -1.47895e+05 6.04719e+02 -1.35013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43434e+04 -8.06695e+04 4.05448e+05 2.99186e+02 1.09779e+02 Constr. rmsd 3.18409e-06 DD step 15279999 vol min/aver 0.331 load imb.: force 5.9% pme mesh/force 1.220 Step Time 15280000 30560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24768e+03 2.36127e+04 1.68825e+04 2.03923e+02 2.81232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30181e+04 -2.55038e+03 -1.49350e+05 5.97770e+02 -1.36562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45111e+04 -8.20506e+04 4.05660e+05 3.00109e+02 -1.28497e+02 Constr. rmsd 3.00541e-06 DD step 15284999 vol min/aver 0.322 load imb.: force 6.4% pme mesh/force 1.230 Step Time 15285000 30570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33914e+03 2.42547e+04 1.68495e+04 1.89034e+02 2.79627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32603e+04 -2.43496e+03 -1.48949e+05 6.36210e+02 -1.35580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43618e+04 -8.12177e+04 4.05659e+05 2.99287e+02 -1.57576e+01 Constr. rmsd 2.96689e-06 DD step 15289999 vol min/aver 0.350 load imb.: force 6.5% pme mesh/force 1.239 Step Time 15290000 30580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31335e+03 2.39186e+04 1.67554e+04 1.85276e+02 2.85952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33368e+04 -2.14553e+03 -1.49471e+05 6.02830e+02 -1.36318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48290e+04 -8.14894e+04 4.05904e+05 3.01859e+02 -8.76680e+01 Constr. rmsd 3.14409e-06 DD step 15294999 vol min/aver 0.355 load imb.: force 4.7% pme mesh/force 1.239 Step Time 15295000 30590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32302e+03 2.34061e+04 1.69039e+04 1.93242e+02 2.82735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36599e+04 -1.82416e+03 -1.49519e+05 5.72955e+02 -1.36777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47076e+04 -8.20691e+04 4.06063e+05 3.01190e+02 4.38905e+02 Constr. rmsd 3.09902e-06 DD step 15299999 vol min/aver 0.484 load imb.: force 5.5% pme mesh/force 1.209 Step Time 15300000 30600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28750e+03 2.40915e+04 1.69154e+04 1.58479e+02 2.79342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35193e+04 -1.53540e+03 -1.49283e+05 6.23763e+02 -1.35467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50173e+04 -8.04499e+04 4.06353e+05 3.02896e+02 2.26963e+02 Constr. rmsd 3.18591e-06 DD step 15304999 vol min/aver 0.354 load imb.: force 7.5% pme mesh/force 1.194 Step Time 15305000 30610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46224e+03 2.37233e+04 1.67675e+04 1.80111e+02 2.86973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39020e+04 -2.32345e+03 -1.48405e+05 6.00406e+02 -1.36027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49601e+04 -8.10669e+04 4.06406e+05 3.02581e+02 3.06844e+02 Constr. rmsd 3.22535e-06 DD step 15309999 vol min/aver 0.338 load imb.: force 9.2% pme mesh/force 1.189 Step Time 15310000 30620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32831e+03 2.37837e+04 1.68959e+04 1.67093e+02 2.81789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37157e+04 -2.60933e+03 -1.48261e+05 5.55869e+02 -1.36038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58536e+04 -8.01841e+04 4.06541e+05 3.07500e+02 3.69867e+02 Constr. rmsd 3.30369e-06 DD step 15314999 vol min/aver 0.345 load imb.: force 7.6% pme mesh/force 1.225 Step Time 15315000 30630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34619e+03 2.37974e+04 1.69023e+04 1.68493e+02 2.85818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38796e+04 -2.17015e+03 -1.49485e+05 5.67045e+02 -1.36895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42618e+04 -8.26330e+04 4.06861e+05 2.98736e+02 1.77591e+02 Constr. rmsd 3.20594e-06 DD step 15319999 vol min/aver 0.473 load imb.: force 7.0% pme mesh/force 1.228 Step Time 15320000 30640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35808e+03 2.37088e+04 1.68579e+04 1.86406e+02 2.91053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36452e+04 -2.59060e+03 -1.47818e+05 5.51827e+02 -1.35481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42122e+04 -8.12684e+04 4.06821e+05 2.98463e+02 -1.61774e+01 Constr. rmsd 3.11861e-06 DD step 15324999 vol min/aver 0.323 load imb.: force 4.6% pme mesh/force 1.232 Step Time 15325000 30650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31291e+03 2.41628e+04 1.68541e+04 1.67987e+02 2.88926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32464e+04 -2.84912e+03 -1.47788e+05 5.95068e+02 -1.34902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49078e+04 -7.99938e+04 4.06968e+05 3.02293e+02 -7.33140e+01 Constr. rmsd 3.16312e-06 DD step 15329999 vol min/aver 0.386 load imb.: force 6.3% pme mesh/force 1.232 Step Time 15330000 30660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25944e+03 2.40958e+04 1.66992e+04 1.75829e+02 2.79785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35287e+04 -2.09262e+03 -1.48239e+05 6.11594e+02 -1.35220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56983e+04 -7.95221e+04 4.07249e+05 3.06645e+02 2.94666e+01 Constr. rmsd 3.51820e-06 DD step 15334999 vol min/aver 0.404 load imb.: force 17.3% pme mesh/force 1.213 Step Time 15335000 30670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21357e+03 2.39095e+04 1.69456e+04 1.88686e+02 2.84981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37080e+04 -2.75466e+03 -1.47601e+05 5.84949e+02 -1.35372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52277e+04 -8.01441e+04 4.07313e+05 3.04054e+02 3.03051e+01 Constr. rmsd 3.32307e-06 DD step 15339999 vol min/aver 0.343 load imb.: force 6.5% pme mesh/force 1.236 Step Time 15340000 30680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41080e+03 2.39637e+04 1.71747e+04 1.65334e+02 2.85768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37112e+04 -1.60642e+03 -1.48855e+05 6.03971e+02 -1.34997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49961e+04 -8.00004e+04 4.07448e+05 3.02779e+02 6.72069e+02 Constr. rmsd 3.21779e-06 DD step 15344999 vol min/aver 0.334 load imb.: force 10.0% pme mesh/force 1.257 Step Time 15345000 30690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19009e+03 2.43771e+04 1.68825e+04 1.50051e+02 2.86752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34881e+04 -3.12106e+03 -1.47635e+05 5.79206e+02 -1.35198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46973e+04 -8.05005e+04 4.07631e+05 3.01134e+02 -1.21105e+02 Constr. rmsd 3.19419e-06 DD step 15349999 vol min/aver 0.352 load imb.: force 8.3% pme mesh/force 1.291 Step Time 15350000 30700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50546e+03 2.40591e+04 1.68362e+04 1.54442e+02 2.85154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35199e+04 -1.82763e+03 -1.48050e+05 6.06482e+02 -1.34384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58336e+04 -7.85503e+04 4.07482e+05 3.07390e+02 -4.51847e+01 Constr. rmsd 3.24188e-06 DD step 15354999 vol min/aver 0.484 load imb.: force 6.9% pme mesh/force 1.262 Step Time 15355000 30710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40098e+03 2.41075e+04 1.69396e+04 1.56674e+02 2.84708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32555e+04 -2.43440e+03 -1.48473e+05 5.88874e+02 -1.35122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51993e+04 -7.99223e+04 4.07810e+05 3.03898e+02 -5.20185e+01 Constr. rmsd 3.19707e-06 DD step 15359999 vol min/aver 0.386 load imb.: force 6.9% pme mesh/force 1.222 Step Time 15360000 30720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53714e+03 2.41537e+04 1.68758e+04 1.64743e+02 2.80161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32651e+04 -2.45396e+03 -1.48693e+05 5.67498e+02 -1.35311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46412e+04 -8.06701e+04 4.08126e+05 3.00825e+02 -2.78744e+02 Constr. rmsd 3.19204e-06 DD step 15364999 vol min/aver 0.325 load imb.: force 9.3% pme mesh/force 1.219 Step Time 15365000 30730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64498e+03 2.41656e+04 1.71024e+04 1.78425e+02 2.79889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32387e+04 -3.13863e+03 -1.47202e+05 6.00577e+02 -1.34089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56948e+04 -7.83940e+04 4.08264e+05 3.06626e+02 -2.25158e+02 Constr. rmsd 3.29288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15369999 vol min/aver 0.312! load imb.: force 7.7% pme mesh/force 1.232 Step Time 15370000 30740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34591e+03 2.40202e+04 1.70616e+04 1.88534e+02 2.75396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35972e+04 -2.38718e+03 -1.48413e+05 5.89671e+02 -1.35437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54815e+04 -7.99558e+04 4.08391e+05 3.05451e+02 1.65923e+01 Constr. rmsd 3.02116e-06 DD step 15374999 vol min/aver 0.366 load imb.: force 7.1% pme mesh/force 1.200 Step Time 15375000 30750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54257e+03 2.38470e+04 1.68896e+04 1.63175e+02 2.89938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35961e+04 -2.58779e+03 -1.47903e+05 5.60339e+02 -1.35185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49827e+04 -8.02022e+04 4.08289e+05 3.02706e+02 -2.54419e+02 Constr. rmsd 3.17316e-06 DD step 15379999 vol min/aver 0.310 load imb.: force 9.2% pme mesh/force 1.189 Step Time 15380000 30760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17638e+03 2.41929e+04 1.68342e+04 1.56953e+02 2.83516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34354e+04 -2.46379e+03 -1.48273e+05 6.07419e+02 -1.35370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54477e+04 -7.99219e+04 4.08513e+05 3.05265e+02 -3.30939e+02 Constr. rmsd 3.23066e-06 DD step 15384999 vol min/aver 0.337 load imb.: force 13.8% pme mesh/force 1.163 Step Time 15385000 30770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45531e+03 2.39088e+04 1.68452e+04 1.76533e+02 2.81198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34452e+04 -2.57833e+03 -1.48142e+05 6.16232e+02 -1.35352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51007e+04 -8.02511e+04 4.08954e+05 3.03355e+02 -8.00566e+01 Constr. rmsd 3.39380e-06 DD step 15389999 vol min/aver 0.310 load imb.: force 6.2% pme mesh/force 1.234 Step Time 15390000 30780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37542e+03 2.38553e+04 1.68739e+04 1.93655e+02 2.89432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34260e+04 -2.32700e+03 -1.48582e+05 5.93420e+02 -1.35549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49918e+04 -8.05572e+04 4.09104e+05 3.02755e+02 3.98075e+01 Constr. rmsd 3.04768e-06 DD step 15394999 vol min/aver 0.331 load imb.: force 5.5% pme mesh/force 1.250 Step Time 15395000 30790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45390e+03 2.38053e+04 1.68450e+04 1.83927e+02 2.72747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38966e+04 -2.64815e+03 -1.48342e+05 5.64481e+02 -1.36307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53523e+04 -8.09547e+04 4.09222e+05 3.04740e+02 2.62986e+01 Constr. rmsd 3.13463e-06 DD step 15399999 vol min/aver 0.327 load imb.: force 6.1% pme mesh/force 1.295 Step Time 15400000 30800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34956e+03 2.36543e+04 1.67886e+04 1.71339e+02 2.81839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34774e+04 -1.74750e+03 -1.49445e+05 5.75622e+02 -1.36312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44816e+04 -8.18302e+04 4.09437e+05 2.99947e+02 1.39386e+02 Constr. rmsd 3.06672e-06 DD step 15404999 vol min/aver 0.309 load imb.: force 5.9% pme mesh/force 1.270 Step Time 15405000 30810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27817e+03 2.41229e+04 1.67600e+04 1.16861e+02 2.86059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37188e+04 -2.18300e+03 -1.49018e+05 5.73042e+02 -1.36208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44277e+04 -8.17805e+04 4.09454e+05 2.99650e+02 -2.69625e+01 Constr. rmsd 3.25452e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15409999 vol min/aver 0.293! load imb.: force 5.7% pme mesh/force 1.274 Step Time 15410000 30820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40966e+03 2.40928e+04 1.68429e+04 1.72753e+02 2.77853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36204e+04 -1.94269e+03 -1.48740e+05 5.61345e+02 -1.35445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50698e+04 -8.03754e+04 4.09635e+05 3.03185e+02 9.18342e+01 Constr. rmsd 3.21566e-06 DD step 15414999 vol min/aver 0.317 load imb.: force 6.2% pme mesh/force 1.255 Step Time 15415000 30830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42512e+03 2.43777e+04 1.70408e+04 1.53968e+02 2.78094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37513e+04 -2.84234e+03 -1.47366e+05 6.04866e+02 -1.34576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56025e+04 -7.89733e+04 4.09533e+05 3.06118e+02 -2.29389e+02 Constr. rmsd 3.15733e-06 DD step 15419999 vol min/aver 0.326 load imb.: force 5.5% pme mesh/force 1.269 Step Time 15420000 30840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40766e+03 2.44698e+04 1.67029e+04 1.59157e+02 2.81903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37496e+04 -2.35276e+03 -1.48174e+05 6.35211e+02 -1.35083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52869e+04 -7.97958e+04 4.09927e+05 3.04380e+02 -5.42631e+01 Constr. rmsd 3.11081e-06 DD step 15424999 vol min/aver 0.305 load imb.: force 7.9% pme mesh/force 1.205 Step Time 15425000 30850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51378e+03 2.38921e+04 1.70619e+04 1.67340e+02 2.94323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35819e+04 -1.75763e+03 -1.48862e+05 6.09523e+02 -1.35014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55326e+04 -7.94815e+04 4.10012e+05 3.05733e+02 2.73311e+01 Constr. rmsd 3.21724e-06 DD step 15429999 vol min/aver 0.316 load imb.: force 4.7% pme mesh/force 1.217 Step Time 15430000 30860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48810e+03 2.37367e+04 1.68206e+04 1.57809e+02 2.83075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38730e+04 -2.31067e+03 -1.48033e+05 5.95828e+02 -1.35587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47872e+04 -8.08001e+04 4.10149e+05 3.01629e+02 1.85038e+02 Constr. rmsd 3.29150e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15434999 vol min/aver 0.309! load imb.: force 5.4% pme mesh/force 1.233 Step Time 15435000 30870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31115e+03 2.38054e+04 1.69705e+04 1.73214e+02 2.82349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35518e+04 -2.63445e+03 -1.48840e+05 5.55728e+02 -1.36386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54556e+04 -8.09306e+04 4.10462e+05 3.05309e+02 -1.61339e+02 Constr. rmsd 3.11443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15439999 vol min/aver 0.296! load imb.: force 8.4% pme mesh/force 1.226 Step Time 15440000 30880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27444e+03 2.39976e+04 1.70434e+04 1.69477e+02 2.78452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40019e+04 -1.77113e+03 -1.48109e+05 5.97362e+02 -1.35015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53602e+04 -7.96551e+04 4.10400e+05 3.04784e+02 2.28706e+02 Constr. rmsd 3.31206e-06 DD step 15444999 vol min/aver 0.321 load imb.: force 5.0% pme mesh/force 1.223 Step Time 15445000 30890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50681e+03 2.38272e+04 1.68461e+04 2.07339e+02 2.92228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43456e+04 -2.02240e+03 -1.47958e+05 5.71182e+02 -1.35446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46680e+04 -8.07775e+04 4.10525e+05 3.00973e+02 7.18589e+01 Constr. rmsd 3.20579e-06 DD step 15449999 vol min/aver 0.336 load imb.: force 8.8% pme mesh/force 1.197 Step Time 15450000 30900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33177e+03 2.38847e+04 1.67147e+04 1.34534e+02 2.75768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41539e+04 -1.51026e+03 -1.48709e+05 5.79991e+02 -1.35970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49104e+04 -8.10593e+04 4.10900e+05 3.02307e+02 4.59227e+01 Constr. rmsd 3.20244e-06 DD step 15454999 vol min/aver 0.325 load imb.: force 7.9% pme mesh/force 1.221 Step Time 15455000 30910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44198e+03 2.42952e+04 1.70187e+04 2.14862e+02 2.77502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41671e+04 -2.96535e+03 -1.46641e+05 5.79169e+02 -1.34448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52135e+04 -7.92347e+04 4.11201e+05 3.03976e+02 -2.13342e+02 Constr. rmsd 3.19213e-06 DD step 15459999 vol min/aver 0.310 load imb.: force 6.7% pme mesh/force 1.224 Step Time 15460000 30920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30747e+03 2.38503e+04 1.68729e+04 1.79251e+02 2.76428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39211e+04 -2.10290e+03 -1.48069e+05 5.75572e+02 -1.35543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48974e+04 -8.06460e+04 4.11217e+05 3.02235e+02 -1.71980e+02 Constr. rmsd 3.17571e-06 DD step 15464999 vol min/aver 0.326 load imb.: force 7.3% pme mesh/force 1.208 Step Time 15465000 30930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31907e+03 2.34858e+04 1.67863e+04 1.55628e+02 2.77616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40429e+04 -2.12194e+03 -1.49019e+05 5.69251e+02 -1.37091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51762e+04 -8.19152e+04 4.11220e+05 3.03770e+02 -4.35319e+01 Constr. rmsd 3.13957e-06 DD step 15469999 vol min/aver 0.304 load imb.: force 6.0% pme mesh/force 1.293 Step Time 15470000 30940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23515e+03 2.38030e+04 1.70768e+04 1.67031e+02 2.97113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37315e+04 -1.85754e+03 -1.48767e+05 5.48180e+02 -1.35554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51718e+04 -8.03827e+04 4.11641e+05 3.03746e+02 9.05635e+01 Constr. rmsd 3.13242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15474999 vol min/aver 0.291! load imb.: force 6.0% pme mesh/force 1.195 Step Time 15475000 30950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34934e+03 2.37503e+04 1.68585e+04 2.06866e+02 2.82905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39279e+04 -2.87357e+03 -1.47904e+05 5.80674e+02 -1.36131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50492e+04 -8.10817e+04 4.11905e+05 3.03071e+02 -9.28001e+01 Constr. rmsd 3.25758e-06 DD step 15479999 vol min/aver 0.328 load imb.: force 6.2% pme mesh/force 1.205 Step Time 15480000 30960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39525e+03 2.36239e+04 1.69742e+04 1.48683e+02 2.88172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38824e+04 -2.41172e+03 -1.47627e+05 5.25842e+02 -1.35372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46942e+04 -8.06777e+04 4.11645e+05 3.01117e+02 -1.89265e+02 Constr. rmsd 3.19303e-06 DD step 15484999 vol min/aver 0.338 load imb.: force 6.9% pme mesh/force 1.210 Step Time 15485000 30970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21553e+03 2.38434e+04 1.68462e+04 1.77753e+02 2.87999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41233e+04 -2.94722e+03 -1.46723e+05 5.51999e+02 -1.35278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45653e+04 -8.07129e+04 4.11986e+05 3.00407e+02 5.37441e+02 Constr. rmsd 3.16604e-06 DD step 15489999 vol min/aver 0.323 load imb.: force 6.0% pme mesh/force 1.231 Step Time 15490000 30980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69900e+03 2.40229e+04 1.69269e+04 1.36877e+02 2.91919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33903e+04 -2.54847e+03 -1.49075e+05 5.64298e+02 -1.35745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52980e+04 -8.04468e+04 4.12367e+05 3.04441e+02 -2.22195e+02 Constr. rmsd 3.12610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15494999 vol min/aver 0.311! load imb.: force 4.8% pme mesh/force 1.202 Step Time 15495000 30990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42399e+03 2.42832e+04 1.69672e+04 1.85621e+02 2.72255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34531e+04 -1.90677e+03 -1.49544e+05 5.80572e+02 -1.35741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48960e+04 -8.08451e+04 4.12486e+05 3.02228e+02 -1.69804e+01 Constr. rmsd 3.04644e-06 DD step 15499999 vol min/aver 0.310 load imb.: force 5.4% pme mesh/force 1.201 Step Time 15500000 31000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18205e+03 2.40546e+04 1.70637e+04 1.99633e+02 2.93481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38499e+04 -2.72571e+03 -1.48524e+05 5.69473e+02 -1.36095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59676e+04 -8.01277e+04 4.12478e+05 3.08128e+02 1.38905e+02 Constr. rmsd 3.33667e-06 DD step 15504999 vol min/aver 0.319 load imb.: force 6.3% pme mesh/force 1.223 Step Time 15505000 31010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37434e+03 2.38926e+04 1.70616e+04 1.51119e+02 2.87682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36732e+04 -2.46222e+03 -1.47920e+05 5.87467e+02 -1.35112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47953e+04 -8.03165e+04 4.12595e+05 3.01674e+02 2.14178e+02 Constr. rmsd 3.14252e-06 DD step 15509999 vol min/aver 0.308 load imb.: force 5.1% pme mesh/force 1.216 Step Time 15510000 31020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47049e+03 2.43941e+04 1.69365e+04 1.48886e+02 2.76498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39440e+04 -2.81672e+03 -1.46923e+05 6.39744e+02 -1.34329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59620e+04 -7.83668e+04 4.12508e+05 3.08097e+02 -5.12984e+02 Constr. rmsd 3.31236e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15514999 vol min/aver 0.315! load imb.: force 7.1% pme mesh/force 1.185 Step Time 15515000 31030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39878e+03 2.38357e+04 1.68161e+04 1.60175e+02 2.77786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36728e+04 -2.65828e+03 -1.47814e+05 5.84116e+02 -1.35572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51090e+04 -8.04633e+04 4.12846e+05 3.03401e+02 -5.54552e+02 Constr. rmsd 3.14388e-06 DD step 15519999 vol min/aver 0.348 load imb.: force 7.0% pme mesh/force 1.310 Step Time 15520000 31040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43135e+03 2.39037e+04 1.68059e+04 2.02530e+02 2.81766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34741e+04 -2.20719e+03 -1.48875e+05 5.87414e+02 -1.35808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47659e+04 -8.10419e+04 4.13290e+05 3.01511e+02 7.37149e+01 Constr. rmsd 3.19652e-06 DD step 15524999 vol min/aver 0.316 load imb.: force 5.9% pme mesh/force 1.212 Step Time 15525000 31050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42965e+03 2.39692e+04 1.68849e+04 2.21049e+02 2.80530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39003e+04 -2.25305e+03 -1.48589e+05 5.87051e+02 -1.35845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50250e+04 -8.08204e+04 4.13350e+05 3.02938e+02 1.23946e+02 Constr. rmsd 3.06466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15529999 vol min/aver 0.291! load imb.: force 7.9% pme mesh/force 1.200 Step Time 15530000 31060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36100e+03 2.39213e+04 1.67361e+04 1.68442e+02 2.80298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36326e+04 -2.17759e+03 -1.47676e+05 5.67695e+02 -1.34929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46720e+04 -8.02570e+04 4.13245e+05 3.00995e+02 -3.31050e+02 Constr. rmsd 3.11038e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15534999 vol min/aver 0.298! load imb.: force 7.8% pme mesh/force 1.271 Step Time 15535000 31070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41920e+03 2.38400e+04 1.70055e+04 1.58544e+02 2.86259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37686e+04 -2.12373e+03 -1.47809e+05 5.67687e+02 -1.34848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47894e+04 -8.00587e+04 4.13461e+05 3.01641e+02 -1.81280e+02 Constr. rmsd 3.11684e-06 DD step 15539999 vol min/aver 0.315 load imb.: force 6.0% pme mesh/force 1.206 Step Time 15540000 31080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39080e+03 2.39856e+04 1.69213e+04 1.81039e+02 2.80660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38135e+04 -2.32107e+03 -1.48595e+05 5.93027e+02 -1.35851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51412e+04 -8.07102e+04 4.13731e+05 3.03578e+02 -2.73198e+02 Constr. rmsd 3.19467e-06 DD step 15544999 vol min/aver 0.347 load imb.: force 10.6% pme mesh/force 1.185 Step Time 15545000 31090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23679e+03 2.37593e+04 1.68822e+04 1.64204e+02 2.81704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37284e+04 -2.27308e+03 -1.49210e+05 5.91452e+02 -1.36761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38225e+04 -8.29385e+04 4.13717e+05 2.96318e+02 7.64826e+01 Constr. rmsd 3.00168e-06 DD step 15549999 vol min/aver 0.313 load imb.: force 7.2% pme mesh/force 1.185 Step Time 15550000 31100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38436e+03 2.44017e+04 1.67953e+04 1.27305e+02 2.90537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43227e+04 -2.46750e+03 -1.47796e+05 6.23872e+02 -1.35349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51752e+04 -8.01734e+04 4.13963e+05 3.03765e+02 8.18564e+02 Constr. rmsd 3.15662e-06 DD step 15554999 vol min/aver 0.349 load imb.: force 6.9% pme mesh/force 1.212 Step Time 15555000 31110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36618e+03 2.42313e+04 1.69500e+04 1.80004e+02 2.72134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40443e+04 -2.32388e+03 -1.47655e+05 6.08520e+02 -1.34966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60296e+04 -7.89360e+04 4.14214e+05 3.08469e+02 1.12414e+02 Constr. rmsd 3.28955e-06 DD step 15559999 vol min/aver 0.434 load imb.: force 5.4% pme mesh/force 1.247 Step Time 15560000 31120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19965e+03 2.41309e+04 1.71810e+04 2.01803e+02 3.00354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35102e+04 -2.19245e+03 -1.47968e+05 5.67412e+02 -1.34387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54953e+04 -7.88914e+04 4.14080e+05 3.05528e+02 3.97885e+02 Constr. rmsd 3.17416e-06 DD step 15564999 vol min/aver 0.364 load imb.: force 6.1% pme mesh/force 1.236 Step Time 15565000 31130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42462e+03 2.42929e+04 1.68986e+04 1.82522e+02 2.83449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37283e+04 -2.37645e+03 -1.47346e+05 6.36257e+02 -1.34181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48986e+04 -7.92828e+04 4.14295e+05 3.02242e+02 -3.13093e+01 Constr. rmsd 3.24117e-06 DD step 15569999 vol min/aver 0.363 load imb.: force 9.1% pme mesh/force 1.177 Step Time 15570000 31140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36913e+03 2.42075e+04 1.69134e+04 1.53370e+02 2.83557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35629e+04 -2.36044e+03 -1.47942e+05 5.89206e+02 -1.34797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44502e+04 -8.03467e+04 4.14784e+05 2.99773e+02 -1.51167e+02 Constr. rmsd 3.07964e-06 DD step 15574999 vol min/aver 0.456 load imb.: force 7.1% pme mesh/force 1.227 Step Time 15575000 31150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37804e+03 2.41507e+04 1.70907e+04 1.95521e+02 2.90427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34389e+04 -2.31350e+03 -1.47815e+05 5.71675e+02 -1.34277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50384e+04 -7.92385e+04 4.14875e+05 3.03012e+02 -1.36698e+02 Constr. rmsd 3.22604e-06 DD step 15579999 vol min/aver 0.391 load imb.: force 6.4% pme mesh/force 1.251 Step Time 15580000 31160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34276e+03 2.43160e+04 1.71566e+04 1.58873e+02 2.82101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35987e+04 -1.75528e+03 -1.49127e+05 5.71694e+02 -1.35115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45688e+04 -8.05457e+04 4.15072e+05 3.00427e+02 2.53490e+02 Constr. rmsd 3.11767e-06 DD step 15584999 vol min/aver 0.495 load imb.: force 17.9% pme mesh/force 1.154 Step Time 15585000 31170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28739e+03 2.42380e+04 1.68390e+04 1.71808e+02 2.79186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37461e+04 -1.90022e+03 -1.48491e+05 5.77924e+02 -1.35232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51122e+04 -8.01196e+04 4.15134e+05 3.03418e+02 2.07593e+02 Constr. rmsd 3.19299e-06 DD step 15589999 vol min/aver 0.409 load imb.: force 7.6% pme mesh/force 1.268 Step Time 15590000 31180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44447e+03 2.41243e+04 1.70221e+04 1.93172e+02 2.99955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33622e+04 -2.85663e+03 -1.47113e+05 5.78464e+02 -1.33970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48202e+04 -7.91495e+04 4.15356e+05 3.01811e+02 1.72018e+01 Constr. rmsd 3.09851e-06 DD step 15594999 vol min/aver 0.354 load imb.: force 10.3% pme mesh/force 1.216 Step Time 15595000 31190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43954e+03 2.41980e+04 1.69841e+04 1.67009e+02 2.80112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35110e+04 -2.54315e+03 -1.47714e+05 5.61942e+02 -1.34617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44891e+04 -8.01278e+04 4.15307e+05 2.99988e+02 -4.53753e+02 Constr. rmsd 3.07551e-06 DD step 15599999 vol min/aver 0.375 load imb.: force 5.7% pme mesh/force 1.251 Step Time 15600000 31200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28981e+03 2.39782e+04 1.66977e+04 1.49157e+02 2.72642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37179e+04 -2.40940e+03 -1.47343e+05 5.77639e+02 -1.35051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48757e+04 -8.01755e+04 4.15375e+05 3.02116e+02 -1.39955e+02 Constr. rmsd 3.12654e-06 DD step 15604999 vol min/aver 0.312 load imb.: force 6.6% pme mesh/force 1.236 Step Time 15605000 31210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44592e+03 2.43086e+04 1.71067e+04 1.61029e+02 2.89430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37357e+04 -2.74688e+03 -1.47218e+05 5.65685e+02 -1.34218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55651e+04 -7.86532e+04 4.15648e+05 3.05912e+02 -2.00794e+02 Constr. rmsd 3.14592e-06 DD step 15609999 vol min/aver 0.349 load imb.: force 5.7% pme mesh/force 1.222 Step Time 15610000 31220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62951e+03 2.42677e+04 1.68242e+04 1.77611e+02 2.77120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38391e+04 -2.28274e+03 -1.47284e+05 5.86067e+02 -1.34150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47357e+04 -7.94143e+04 4.15722e+05 3.01345e+02 -6.52814e+02 Constr. rmsd 3.35836e-06 DD step 15614999 vol min/aver 0.362 load imb.: force 6.6% pme mesh/force 1.213 Step Time 15615000 31230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54633e+03 2.40293e+04 1.67977e+04 1.82309e+02 2.82677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36359e+04 -2.84779e+03 -1.47798e+05 5.58920e+02 -1.35341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53329e+04 -8.00078e+04 4.16084e+05 3.04633e+02 -1.76616e+02 Constr. rmsd 3.18681e-06 DD step 15619999 vol min/aver 0.398 load imb.: force 12.1% pme mesh/force 1.256 Step Time 15620000 31240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39368e+03 2.39794e+04 1.67112e+04 1.75269e+02 2.80272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35643e+04 -2.35485e+03 -1.48733e+05 5.74001e+02 -1.36016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50684e+04 -8.09474e+04 4.16189e+05 3.03177e+02 4.04696e+01 Constr. rmsd 3.15092e-06 DD step 15624999 vol min/aver 0.361 load imb.: force 5.5% pme mesh/force 1.242 Step Time 15625000 31250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30882e+03 2.38693e+04 1.70583e+04 1.66257e+02 2.84856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36481e+04 -2.34321e+03 -1.48307e+05 5.88746e+02 -1.35458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45876e+04 -8.08709e+04 4.16450e+05 3.00530e+02 -5.88343e+01 Constr. rmsd 3.18639e-06 DD step 15629999 vol min/aver 0.305 load imb.: force 5.5% pme mesh/force 1.217 Step Time 15630000 31260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29764e+03 2.39070e+04 1.68772e+04 1.50079e+02 2.84303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36908e+04 -2.08670e+03 -1.48081e+05 6.41323e+02 -1.35143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45232e+04 -8.06195e+04 4.16498e+05 3.00176e+02 1.10485e+02 Constr. rmsd 2.90889e-06 DD step 15634999 vol min/aver 0.306 load imb.: force 6.3% pme mesh/force 1.165 Step Time 15635000 31270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56537e+03 2.41762e+04 1.68508e+04 1.76880e+02 2.79376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36415e+04 -2.49567e+03 -1.47620e+05 5.71817e+02 -1.34622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56492e+04 -7.89731e+04 4.16805e+05 3.06375e+02 2.01120e+01 Constr. rmsd 3.34473e-06 DD step 15639999 vol min/aver 0.379 load imb.: force 4.8% pme mesh/force 1.264 Step Time 15640000 31280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46605e+03 2.39522e+04 1.68922e+04 1.68141e+02 2.90541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37096e+04 -2.13033e+03 -1.48309e+05 5.52853e+02 -1.35212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44039e+04 -8.08085e+04 4.16628e+05 2.99519e+02 -5.52719e+01 Constr. rmsd 3.13270e-06 DD step 15644999 vol min/aver 0.318 load imb.: force 7.4% pme mesh/force 1.239 Step Time 15645000 31290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22701e+03 2.39302e+04 1.69311e+04 2.01080e+02 2.81282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37259e+04 -2.18188e+03 -1.48582e+05 5.99659e+02 -1.35788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51432e+04 -8.06451e+04 4.16746e+05 3.03589e+02 1.83584e+02 Constr. rmsd 3.36035e-06 DD step 15649999 vol min/aver 0.331 load imb.: force 5.8% pme mesh/force 1.212 Step Time 15650000 31300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32022e+03 2.35691e+04 1.66709e+04 1.55628e+02 2.77341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37581e+04 -2.18287e+03 -1.48179e+05 5.73559e+02 -1.36057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55724e+04 -8.04844e+04 4.17188e+05 3.05952e+02 -8.51643e+01 Constr. rmsd 3.09455e-06 DD step 15654999 vol min/aver 0.335 load imb.: force 6.3% pme mesh/force 1.222 Step Time 15655000 31310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35877e+03 2.37360e+04 1.70040e+04 2.17879e+02 2.71867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41550e+04 -2.52286e+03 -1.48032e+05 5.62145e+02 -1.36112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43398e+04 -8.17721e+04 4.17512e+05 2.99166e+02 -1.55010e+02 Constr. rmsd 3.07552e-06 DD step 15659999 vol min/aver 0.355 load imb.: force 5.0% pme mesh/force 1.257 Step Time 15660000 31320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43600e+03 2.37806e+04 1.69839e+04 1.97614e+02 2.66648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42805e+04 -2.48198e+03 -1.47414e+05 5.79352e+02 -1.35533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49829e+04 -8.05497e+04 4.17505e+05 3.02706e+02 -1.64307e+02 Constr. rmsd 3.24329e-06 DD step 15664999 vol min/aver 0.375 load imb.: force 7.3% pme mesh/force 1.190 Step Time 15665000 31330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43171e+03 2.35638e+04 1.68757e+04 1.43383e+02 2.78965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40477e+04 -2.03400e+03 -1.48374e+05 5.79509e+02 -1.36072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53269e+04 -8.07449e+04 4.17549e+05 3.04600e+02 -9.94819e+01 Constr. rmsd 3.23150e-06 DD step 15669999 vol min/aver 0.348 load imb.: force 7.0% pme mesh/force 1.183 Step Time 15670000 31340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44293e+03 2.38397e+04 1.68465e+04 1.61066e+02 2.85351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37684e+04 -2.57293e+03 -1.47832e+05 6.18725e+02 -1.35411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50506e+04 -8.03599e+04 4.17986e+05 3.03079e+02 1.72109e+02 Constr. rmsd 3.23366e-06 DD step 15674999 vol min/aver 0.412 load imb.: force 7.1% pme mesh/force 1.242 Step Time 15675000 31350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21280e+03 2.36352e+04 1.69439e+04 1.99468e+02 2.81049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38981e+04 -1.75745e+03 -1.48587e+05 5.79240e+02 -1.35862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53873e+04 -8.04743e+04 4.17919e+05 3.04933e+02 1.74078e+02 Constr. rmsd 3.14667e-06 DD step 15679999 vol min/aver 0.336 load imb.: force 5.3% pme mesh/force 1.239 Step Time 15680000 31360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53759e+03 2.39150e+04 1.69967e+04 1.58644e+02 2.88796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36811e+04 -1.97022e+03 -1.48081e+05 5.73426e+02 -1.34663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54271e+04 -7.92362e+04 4.18314e+05 3.05152e+02 1.30592e+02 Constr. rmsd 3.13706e-06 DD step 15684999 vol min/aver 0.400 load imb.: force 6.8% pme mesh/force 1.253 Step Time 15685000 31370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40265e+03 2.40012e+04 1.67571e+04 1.82278e+02 2.80147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40393e+04 -2.56096e+03 -1.47234e+05 5.55673e+02 -1.35134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53811e+04 -7.97525e+04 4.18208e+05 3.04899e+02 -6.16651e+02 Constr. rmsd 3.01251e-06 DD step 15689999 vol min/aver 0.329 load imb.: force 6.4% pme mesh/force 1.174 Step Time 15690000 31380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38598e+03 2.42818e+04 1.68326e+04 1.78066e+02 2.81011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35750e+04 -2.14487e+03 -1.48853e+05 5.36929e+02 -1.35547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51354e+04 -8.04118e+04 4.18721e+05 3.03546e+02 3.88328e+01 Constr. rmsd 3.13451e-06 DD step 15694999 vol min/aver 0.397 load imb.: force 9.3% pme mesh/force 1.175 Step Time 15695000 31390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36633e+03 2.40787e+04 1.69572e+04 1.89876e+02 2.90194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38661e+04 -2.41694e+03 -1.48082e+05 5.45914e+02 -1.35325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48774e+04 -8.04479e+04 4.18841e+05 3.02126e+02 2.13448e+02 Constr. rmsd 3.15864e-06 DD step 15699999 vol min/aver 0.345 load imb.: force 8.1% pme mesh/force 1.214 Step Time 15700000 31400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46846e+03 2.38106e+04 1.68309e+04 1.54551e+02 2.79100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37899e+04 -2.59553e+03 -1.48506e+05 5.65623e+02 -1.36270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48570e+04 -8.14131e+04 4.18760e+05 3.02013e+02 -4.41363e+02 Constr. rmsd 3.26288e-06 DD step 15704999 vol min/aver 0.328 load imb.: force 6.9% pme mesh/force 1.215 Step Time 15705000 31410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31074e+03 2.41406e+04 1.68742e+04 1.64854e+02 2.86737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36081e+04 -1.86223e+03 -1.49784e+05 5.70743e+02 -1.36326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53814e+04 -8.09446e+04 4.19217e+05 3.04900e+02 7.09739e+02 Constr. rmsd 3.06946e-06 DD step 15709999 vol min/aver 0.347 load imb.: force 5.8% pme mesh/force 1.200 Step Time 15710000 31420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30190e+03 2.43021e+04 1.70190e+04 1.63928e+02 2.82986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36224e+04 -2.55094e+03 -1.48092e+05 5.74995e+02 -1.35073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54818e+04 -7.95913e+04 4.19105e+05 3.05453e+02 -1.55192e+02 Constr. rmsd 3.10318e-06 DD step 15714999 vol min/aver 0.494 load imb.: force 7.2% pme mesh/force 1.213 Step Time 15715000 31430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31136e+03 2.39119e+04 1.69098e+04 1.87289e+02 2.81419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38528e+04 -1.98599e+03 -1.48580e+05 5.59769e+02 -1.35725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51257e+04 -8.05992e+04 4.19138e+05 3.03493e+02 6.95729e+02 Constr. rmsd 3.32745e-06 DD step 15719999 vol min/aver 0.484 load imb.: force 5.4% pme mesh/force 1.232 Step Time 15720000 31440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47332e+03 2.41630e+04 1.66638e+04 1.71705e+02 2.82337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33808e+04 -2.52561e+03 -1.48414e+05 5.64276e+02 -1.35461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53914e+04 -8.00693e+04 4.19483e+05 3.04955e+02 -2.77265e+02 Constr. rmsd 3.06831e-06 DD step 15724999 vol min/aver 0.477 load imb.: force 9.7% pme mesh/force 1.155 Step Time 15725000 31450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34502e+03 2.39973e+04 1.70614e+04 1.52624e+02 2.75131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39844e+04 -2.36932e+03 -1.48326e+05 5.34716e+02 -1.35838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51105e+04 -8.07272e+04 4.19481e+05 3.03409e+02 2.09354e+02 Constr. rmsd 3.12215e-06 DD step 15729999 vol min/aver 0.486 load imb.: force 5.6% pme mesh/force 1.252 Step Time 15730000 31460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31960e+03 2.40110e+04 1.69485e+04 1.46970e+02 2.81260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35966e+04 -1.66314e+03 -1.49141e+05 5.37206e+02 -1.35624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47607e+04 -8.08638e+04 4.19766e+05 3.01483e+02 1.11034e+02 Constr. rmsd 3.04533e-06 DD step 15734999 vol min/aver 0.440 load imb.: force 7.6% pme mesh/force 1.229 Step Time 15735000 31470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48734e+03 2.39252e+04 1.70082e+04 1.51022e+02 2.83069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38051e+04 -2.47571e+03 -1.48225e+05 5.83590e+02 -1.35520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51228e+04 -8.03971e+04 4.19894e+05 3.03477e+02 -6.48012e+01 Constr. rmsd 3.25167e-06 DD step 15739999 vol min/aver 0.369 load imb.: force 7.3% pme mesh/force 1.203 Step Time 15740000 31480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50536e+03 2.41207e+04 1.69067e+04 1.78755e+02 2.84312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36835e+04 -2.15950e+03 -1.48270e+05 5.73571e+02 -1.34985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56253e+04 -7.93596e+04 4.19987e+05 3.06243e+02 -1.03319e+02 Constr. rmsd 3.27688e-06 DD step 15744999 vol min/aver 0.421 load imb.: force 9.3% pme mesh/force 1.239 Step Time 15745000 31490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15606e+03 2.35327e+04 1.66110e+04 1.45004e+02 2.81809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36470e+04 -2.34359e+03 -1.48407e+05 5.64568e+02 -1.36570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48801e+04 -8.16901e+04 4.20236e+05 3.02141e+02 -3.14433e+02 Constr. rmsd 3.23987e-06 DD step 15749999 vol min/aver 0.474 load imb.: force 6.3% pme mesh/force 1.310 Step Time 15750000 31500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21872e+03 2.38313e+04 1.68443e+04 1.72936e+02 2.69364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39119e+04 -2.18373e+03 -1.48472e+05 5.90229e+02 -1.36216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46683e+04 -8.15480e+04 4.20190e+05 3.00975e+02 -2.65107e+00 Constr. rmsd 3.11769e-06 DD step 15754999 vol min/aver 0.423 load imb.: force 8.9% pme mesh/force 1.226 Step Time 15755000 31510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33768e+03 2.36916e+04 1.68702e+04 2.02043e+02 2.86744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36945e+04 -2.92494e+03 -1.47076e+05 5.46412e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44907e+04 -8.06896e+04 4.20561e+05 2.99997e+02 -2.48952e+02 Constr. rmsd 3.17400e-06 DD step 15759999 vol min/aver 0.384 load imb.: force 5.2% pme mesh/force 1.266 Step Time 15760000 31520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27423e+03 2.41830e+04 1.70448e+04 1.48814e+02 2.82798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36136e+04 -1.85904e+03 -1.49484e+05 5.96014e+02 -1.35881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51355e+04 -8.07458e+04 4.20644e+05 3.03547e+02 4.60380e+02 Constr. rmsd 3.16939e-06 DD step 15764999 vol min/aver 0.323 load imb.: force 8.5% pme mesh/force 1.273 Step Time 15765000 31530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43428e+03 2.42621e+04 1.70245e+04 1.89881e+02 2.82076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38627e+04 -2.97508e+03 -1.48008e+05 5.47444e+02 -1.35567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54121e+04 -8.01549e+04 4.21056e+05 3.05069e+02 2.45086e+02 Constr. rmsd 3.15957e-06 DD step 15769999 vol min/aver 0.426 load imb.: force 4.9% pme mesh/force 1.275 Step Time 15770000 31540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40776e+03 2.44587e+04 1.70905e+04 1.61342e+02 2.75289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35701e+04 -2.47425e+03 -1.48580e+05 5.70652e+02 -1.35183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54695e+04 -7.97131e+04 4.21215e+05 3.05385e+02 -1.11317e+02 Constr. rmsd 3.21296e-06 DD step 15774999 vol min/aver 0.438 load imb.: force 6.0% pme mesh/force 1.239 Step Time 15775000 31550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44474e+03 2.39402e+04 1.67687e+04 1.78832e+02 2.78606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38231e+04 -2.39790e+03 -1.48205e+05 5.90634e+02 -1.35717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49581e+04 -8.07592e+04 4.21019e+05 3.02570e+02 -2.38546e+02 Constr. rmsd 3.15011e-06 DD step 15779999 vol min/aver 0.362 load imb.: force 8.5% pme mesh/force 1.200 Step Time 15780000 31560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28352e+03 2.39609e+04 1.67724e+04 1.74707e+02 2.76571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37447e+04 -2.61360e+03 -1.48063e+05 5.92825e+02 -1.35871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49591e+04 -8.09120e+04 4.21212e+05 3.02575e+02 -3.46021e+02 Constr. rmsd 3.13745e-06 DD step 15784999 vol min/aver 0.371 load imb.: force 6.8% pme mesh/force 1.243 Step Time 15785000 31570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26581e+03 2.40998e+04 1.71396e+04 1.65738e+02 2.86239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41077e+04 -2.43392e+03 -1.47560e+05 5.63775e+02 -1.35005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48296e+04 -8.01753e+04 4.21579e+05 3.01862e+02 7.91456e+01 Constr. rmsd 3.15719e-06 DD step 15789999 vol min/aver 0.324 load imb.: force 9.4% pme mesh/force 1.217 Step Time 15790000 31580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33150e+03 2.36665e+04 1.70697e+04 1.21753e+02 2.84512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.44008e+04 -2.55697e+03 -1.47547e+05 5.90035e+02 -1.35880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49385e+04 -8.09415e+04 4.21592e+05 3.02462e+02 -8.36270e+01 Constr. rmsd 3.16760e-06 DD step 15794999 vol min/aver 0.347 load imb.: force 8.4% pme mesh/force 1.236 Step Time 15795000 31590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43710e+03 2.43894e+04 1.68703e+04 1.61068e+02 2.87543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.44350e+04 -2.68453e+03 -1.47478e+05 5.37930e+02 -1.35326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43553e+04 -8.09707e+04 4.21659e+05 2.99251e+02 2.24125e+02 Constr. rmsd 3.11154e-06 DD step 15799999 vol min/aver 0.351 load imb.: force 8.0% pme mesh/force 1.335 Step Time 15800000 31600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38079e+03 2.41194e+04 1.70061e+04 1.87112e+02 2.84148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40963e+04 -1.90474e+03 -1.47884e+05 5.75040e+02 -1.34775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49715e+04 -7.98039e+04 4.21671e+05 3.02644e+02 -4.19761e+01 Constr. rmsd 3.20313e-06 DD step 15804999 vol min/aver 0.469 load imb.: force 5.8% pme mesh/force 1.236 Step Time 15805000 31610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48734e+03 2.39828e+04 1.69680e+04 1.69292e+02 2.77949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39531e+04 -2.33784e+03 -1.48129e+05 5.66839e+02 -1.35466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42699e+04 -8.11966e+04 4.22066e+05 2.98781e+02 -2.99146e+02 Constr. rmsd 3.10606e-06 DD step 15809999 vol min/aver 0.480 load imb.: force 8.3% pme mesh/force 1.234 Step Time 15810000 31620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48448e+03 2.34677e+04 1.70235e+04 1.73592e+02 2.70944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37146e+04 -2.41024e+03 -1.48820e+05 5.78866e+02 -1.36507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38235e+04 -8.26839e+04 4.22297e+05 2.96324e+02 7.98982e+01 Constr. rmsd 3.15365e-06 DD step 15814999 vol min/aver 0.307 load imb.: force 7.9% pme mesh/force 1.268 Step Time 15815000 31630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44353e+03 2.38995e+04 1.68168e+04 1.57325e+02 2.92594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35326e+04 -1.32847e+03 -1.49589e+05 5.93588e+02 -1.35614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45763e+04 -8.10375e+04 4.22264e+05 3.00468e+02 4.29196e+02 Constr. rmsd 3.15896e-06 DD step 15819999 vol min/aver 0.321 load imb.: force 5.5% pme mesh/force 1.242 Step Time 15820000 31640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56182e+03 2.36538e+04 1.68100e+04 1.49651e+02 2.76654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36102e+04 -1.84678e+03 -1.49555e+05 6.01044e+02 -1.36469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55457e+04 -8.09238e+04 4.22438e+05 3.05805e+02 -2.18406e+01 Constr. rmsd 3.20758e-06 DD step 15824999 vol min/aver 0.313 load imb.: force 6.7% pme mesh/force 1.234 Step Time 15825000 31650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45534e+03 2.35019e+04 1.68721e+04 1.71049e+02 2.78978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37411e+04 -2.06408e+03 -1.49130e+05 5.80752e+02 -1.36565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48258e+04 -8.17390e+04 4.22784e+05 3.01841e+02 -3.69189e+02 Constr. rmsd 3.07219e-06 DD step 15829999 vol min/aver 0.342 load imb.: force 7.2% pme mesh/force 1.236 Step Time 15830000 31660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45048e+03 2.41189e+04 1.69862e+04 1.46025e+02 2.77521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33035e+04 -2.06252e+03 -1.49399e+05 5.92913e+02 -1.35696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47718e+04 -8.09240e+04 4.23032e+05 3.01544e+02 7.33199e+00 Constr. rmsd 3.14830e-06 DD step 15834999 vol min/aver 0.305 load imb.: force 5.1% pme mesh/force 1.220 Step Time 15835000 31670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30297e+03 2.43181e+04 1.69964e+04 2.02746e+02 2.79068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36589e+04 -2.21073e+03 -1.48542e+05 6.22751e+02 -1.35178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53704e+04 -7.98077e+04 4.23081e+05 3.04840e+02 2.71385e+02 Constr. rmsd 3.33839e-06 DD step 15839999 vol min/aver 0.309 load imb.: force 6.3% pme mesh/force 1.158 Step Time 15840000 31680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38131e+03 2.40394e+04 1.67471e+04 1.68998e+02 2.83055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31150e+04 -2.89237e+03 -1.48636e+05 5.89834e+02 -1.35887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47326e+04 -8.11541e+04 4.23315e+05 3.01328e+02 -6.52243e+02 Constr. rmsd 3.11779e-06 DD step 15844999 vol min/aver 0.345 load imb.: force 5.7% pme mesh/force 1.199 Step Time 15845000 31690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48127e+03 2.37755e+04 1.70065e+04 1.76242e+02 2.81566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34444e+04 -1.63443e+03 -1.49098e+05 5.66806e+02 -1.35354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45260e+04 -8.08284e+04 4.23325e+05 3.00191e+02 -1.71783e+01 Constr. rmsd 3.14479e-06 DD step 15849999 vol min/aver 0.335 load imb.: force 6.3% pme mesh/force 1.222 Step Time 15850000 31700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36594e+03 2.43301e+04 1.67973e+04 1.81432e+02 2.88175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32312e+04 -2.23594e+03 -1.48431e+05 5.49656e+02 -1.34792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51493e+04 -7.96429e+04 4.23402e+05 3.03622e+02 1.06592e+01 Constr. rmsd 3.26549e-06 DD step 15854999 vol min/aver 0.335 load imb.: force 7.3% pme mesh/force 1.244 Step Time 15855000 31710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37143e+03 2.39194e+04 1.68785e+04 1.59811e+02 2.88181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35049e+04 -2.32588e+03 -1.48313e+05 5.96004e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50170e+04 -8.03195e+04 4.23750e+05 3.02894e+02 1.52832e+01 Constr. rmsd 3.18644e-06 DD step 15859999 vol min/aver 0.329 load imb.: force 6.6% pme mesh/force 1.263 Step Time 15860000 31720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31560e+03 2.42144e+04 1.70105e+04 1.81759e+02 2.85423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39469e+04 -2.79739e+03 -1.48155e+05 5.44554e+02 -1.35778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47157e+04 -8.10622e+04 4.23776e+05 3.01235e+02 5.41405e+02 Constr. rmsd 3.18865e-06 DD step 15864999 vol min/aver 0.341 load imb.: force 6.6% pme mesh/force 1.243 Step Time 15865000 31730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30497e+03 2.41996e+04 1.69136e+04 1.82570e+02 2.73860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34164e+04 -2.54844e+03 -1.48246e+05 5.67822e+02 -1.35304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51671e+04 -8.01369e+04 4.23837e+05 3.03720e+02 -3.57485e+02 Constr. rmsd 3.21443e-06 DD step 15869999 vol min/aver 0.400 load imb.: force 5.4% pme mesh/force 1.196 Step Time 15870000 31740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.10574e+03 2.40991e+04 1.69664e+04 1.97264e+02 2.80635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36815e+04 -2.35180e+03 -1.48828e+05 5.80550e+02 -1.36106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51331e+04 -8.09728e+04 4.24284e+05 3.03534e+02 -1.03834e+02 Constr. rmsd 3.11904e-06 DD step 15874999 vol min/aver 0.370 load imb.: force 7.2% pme mesh/force 1.202 Step Time 15875000 31750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17382e+03 2.42633e+04 1.69259e+04 1.55948e+02 2.88554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36798e+04 -3.38765e+03 -1.47630e+05 5.87019e+02 -1.35706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52876e+04 -8.04180e+04 4.24155e+05 3.04384e+02 4.13558e+00 Constr. rmsd 3.15950e-06 DD step 15879999 vol min/aver 0.358 load imb.: force 6.5% pme mesh/force 1.243 Step Time 15880000 31760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44148e+03 2.39964e+04 1.68095e+04 1.78322e+02 2.90681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38728e+04 -2.52883e+03 -1.48416e+05 5.52507e+02 -1.35933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52298e+04 -8.07029e+04 4.24543e+05 3.04066e+02 1.64929e+02 Constr. rmsd 3.04505e-06 DD step 15884999 vol min/aver 0.346 load imb.: force 7.4% pme mesh/force 1.227 Step Time 15885000 31770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50919e+03 2.42720e+04 1.67754e+04 1.46247e+02 2.75754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36421e+04 -2.47892e+03 -1.48065e+05 6.10481e+02 -1.35115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54514e+04 -7.96638e+04 4.24756e+05 3.05286e+02 -5.70769e+02 Constr. rmsd 3.33873e-06 DD step 15889999 vol min/aver 0.433 load imb.: force 4.4% pme mesh/force 1.222 Step Time 15890000 31780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34106e+03 2.37640e+04 1.69979e+04 1.94928e+02 2.86489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39692e+04 -2.07201e+03 -1.48858e+05 5.43786e+02 -1.36193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45926e+04 -8.16004e+04 4.24774e+05 3.00558e+02 -3.73042e+01 Constr. rmsd 3.14449e-06 DD step 15894999 vol min/aver 0.382 load imb.: force 7.7% pme mesh/force 1.206 Step Time 15895000 31790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37418e+03 2.37957e+04 1.70324e+04 1.76189e+02 2.92474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38970e+04 -2.31615e+03 -1.48672e+05 5.72641e+02 -1.36010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50535e+04 -8.09560e+04 4.24884e+05 3.03095e+02 2.45607e+02 Constr. rmsd 3.03006e-06 DD step 15899999 vol min/aver 0.468 load imb.: force 9.5% pme mesh/force 1.227 Step Time 15900000 31800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46259e+03 2.41286e+04 1.67296e+04 1.84032e+02 2.77238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34711e+04 -1.84328e+03 -1.48928e+05 5.65424e+02 -1.35400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50211e+04 -8.03788e+04 4.24845e+05 3.02917e+02 -4.92693e+02 Constr. rmsd 3.08243e-06 DD step 15904999 vol min/aver 0.442 load imb.: force 9.1% pme mesh/force 1.238 Step Time 15905000 31810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45731e+03 2.40020e+04 1.68892e+04 1.98995e+02 2.67402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37981e+04 -1.81924e+03 -1.48026e+05 5.99600e+02 -1.34822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48693e+04 -7.99526e+04 4.25144e+05 3.02081e+02 -5.42404e+02 Constr. rmsd 3.13795e-06 DD step 15909999 vol min/aver 0.329 load imb.: force 23.5% pme mesh/force 1.025 Step Time 15910000 31820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46104e+03 2.40328e+04 1.70765e+04 1.58464e+02 2.83431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31700e+04 -2.55230e+03 -1.48378e+05 5.72076e+02 -1.34966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45416e+04 -8.04240e+04 4.25560e+05 3.00277e+02 -1.64469e+02 Constr. rmsd 3.11647e-06 DD step 15914999 vol min/aver 0.375 load imb.: force 9.8% pme mesh/force 1.234 Step Time 15915000 31830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36865e+03 2.39577e+04 1.69902e+04 1.57464e+02 2.72402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37467e+04 -2.82949e+03 -1.48216e+05 5.57696e+02 -1.36036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46663e+04 -8.13700e+04 4.25649e+05 3.00963e+02 -4.06445e+02 Constr. rmsd 3.24591e-06 DD step 15919999 vol min/aver 0.329 load imb.: force 6.2% pme mesh/force 1.218 Step Time 15920000 31840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52859e+03 2.40356e+04 1.69550e+04 1.72718e+02 2.82796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33690e+04 -1.44494e+03 -1.49940e+05 5.44872e+02 -1.35689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46552e+04 -8.10337e+04 4.25888e+05 3.00902e+02 4.86711e+02 Constr. rmsd 3.14136e-06 DD step 15924999 vol min/aver 0.332 load imb.: force 7.1% pme mesh/force 1.213 Step Time 15925000 31850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32435e+03 2.37841e+04 1.67823e+04 1.94636e+02 2.90581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31726e+04 -2.14405e+03 -1.48360e+05 5.57072e+02 -1.35129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52488e+04 -7.98798e+04 4.25731e+05 3.04170e+02 -1.93779e+02 Constr. rmsd 3.16199e-06 DD step 15929999 vol min/aver 0.337 load imb.: force 4.2% pme mesh/force 1.228 Step Time 15930000 31860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39627e+03 2.38258e+04 1.69366e+04 1.53052e+02 2.88617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31035e+04 -2.18344e+03 -1.48878e+05 5.45609e+02 -1.35422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50275e+04 -8.03943e+04 4.25958e+05 3.02952e+02 7.70449e+01 Constr. rmsd 3.23168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 15934999 vol min/aver 0.290! load imb.: force 5.8% pme mesh/force 1.223 Step Time 15935000 31870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33012e+03 2.37809e+04 1.68510e+04 1.95937e+02 2.96034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30443e+04 -2.96350e+03 -1.48323e+05 5.84646e+02 -1.35628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50293e+04 -8.05987e+04 4.26256e+05 3.02962e+02 -5.24268e+01 Constr. rmsd 3.25948e-06 DD step 15939999 vol min/aver 0.362 load imb.: force 6.5% pme mesh/force 1.165 Step Time 15940000 31880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34296e+03 2.33668e+04 1.68886e+04 1.29264e+02 2.84448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35749e+04 -2.10508e+03 -1.48619e+05 5.76047e+02 -1.36150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50271e+04 -8.11233e+04 4.26234e+05 3.02950e+02 4.64656e+02 Constr. rmsd 3.18668e-06 DD step 15944999 vol min/aver 0.373 load imb.: force 12.1% pme mesh/force 1.176 Step Time 15945000 31890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41857e+03 2.39011e+04 1.68669e+04 1.67691e+02 2.89521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33448e+04 -1.98585e+03 -1.48705e+05 5.78895e+02 -1.35207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51049e+04 -8.01021e+04 4.26573e+05 3.03378e+02 -1.07697e+02 Constr. rmsd 3.18033e-06 DD step 15949999 vol min/aver 0.321 load imb.: force 6.7% pme mesh/force 1.198 Step Time 15950000 31900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40954e+03 2.41626e+04 1.67140e+04 1.49716e+02 2.80073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32240e+04 -3.09767e+03 -1.47983e+05 5.87426e+02 -1.35481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52216e+04 -8.02591e+04 4.26719e+05 3.04021e+02 -1.14055e+02 Constr. rmsd 3.20971e-06 DD step 15954999 vol min/aver 0.324 load imb.: force 5.1% pme mesh/force 1.240 Step Time 15955000 31910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35684e+03 2.38079e+04 1.68355e+04 1.64056e+02 2.79356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33320e+04 -2.19435e+03 -1.48996e+05 6.00786e+02 -1.35964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44688e+04 -8.14949e+04 4.26668e+05 2.99876e+02 -1.53768e+02 Constr. rmsd 3.23907e-06 DD step 15959999 vol min/aver 0.308 load imb.: force 6.7% pme mesh/force 1.189 Step Time 15960000 31920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24085e+03 2.41985e+04 1.69091e+04 1.63948e+02 2.91396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36528e+04 -2.51090e+03 -1.47820e+05 6.18856e+02 -1.34938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46036e+04 -8.03345e+04 4.26923e+05 3.00618e+02 7.52868e+01 Constr. rmsd 3.17092e-06 DD step 15964999 vol min/aver 0.328 load imb.: force 8.4% pme mesh/force 1.198 Step Time 15965000 31930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21380e+03 2.40394e+04 1.69504e+04 1.44448e+02 2.85011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32258e+04 -2.63475e+03 -1.48274e+05 5.99025e+02 -1.35338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55202e+04 -7.98175e+04 4.27322e+05 3.05664e+02 4.88357e+02 Constr. rmsd 3.30941e-06 DD step 15969999 vol min/aver 0.344 load imb.: force 11.0% pme mesh/force 1.172 Step Time 15970000 31940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43077e+03 2.40088e+04 1.68562e+04 1.77441e+02 2.84339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34940e+04 -2.20080e+03 -1.48458e+05 5.48372e+02 -1.35287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45906e+04 -8.06968e+04 4.27316e+05 3.00547e+02 4.08426e+02 Constr. rmsd 3.15475e-06 DD step 15974999 vol min/aver 0.364 load imb.: force 4.9% pme mesh/force 1.224 Step Time 15975000 31950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29832e+03 2.40563e+04 1.66453e+04 1.77455e+02 2.86008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36815e+04 -2.32100e+03 -1.48162e+05 6.22411e+02 -1.35505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43314e+04 -8.11737e+04 4.27191e+05 2.99119e+02 -2.17374e+02 Constr. rmsd 3.14520e-06 DD step 15979999 vol min/aver 0.357 load imb.: force 5.1% pme mesh/force 1.210 Step Time 15980000 31960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29747e+03 2.38959e+04 1.68979e+04 1.99620e+02 2.83526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39555e+04 -2.04097e+03 -1.49334e+05 5.64892e+02 -1.36639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44491e+04 -8.21898e+04 4.27499e+05 2.99767e+02 3.69898e+02 Constr. rmsd 3.08131e-06 Writing checkpoint, step 15982400 at Tue Mar 7 23:12:19 2023 DD step 15984999 vol min/aver 0.345 load imb.: force 7.6% pme mesh/force 1.216 Step Time 15985000 31970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44205e+03 2.39099e+04 1.70531e+04 1.88472e+02 2.80894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36938e+04 -2.62753e+03 -1.47727e+05 5.56663e+02 -1.35090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53531e+04 -7.97365e+04 4.27548e+05 3.04745e+02 -9.30632e+01 Constr. rmsd 3.24467e-06 DD step 15989999 vol min/aver 0.354 load imb.: force 6.8% pme mesh/force 1.235 Step Time 15990000 31980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42767e+03 2.41021e+04 1.67716e+04 1.68842e+02 2.74632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35455e+04 -2.47137e+03 -1.48050e+05 5.72133e+02 -1.35278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54741e+04 -7.98040e+04 4.27682e+05 3.05411e+02 -9.31334e+01 Constr. rmsd 3.22944e-06 DD step 15994999 vol min/aver 0.393 load imb.: force 5.3% pme mesh/force 1.232 Step Time 15995000 31990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44765e+03 2.39849e+04 1.67894e+04 1.87766e+02 2.84160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32999e+04 -2.34830e+03 -1.48655e+05 5.63049e+02 -1.35488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53112e+04 -8.01773e+04 4.27925e+05 3.04514e+02 2.19325e+02 Constr. rmsd 3.20720e-06 DD step 15999999 vol min/aver 0.338 load imb.: force 8.8% pme mesh/force 1.194 Step Time 16000000 32000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43009e+03 2.42161e+04 1.67803e+04 1.83043e+02 2.79984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37427e+04 -2.17882e+03 -1.48048e+05 5.61571e+02 -1.34999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50592e+04 -7.99398e+04 4.28047e+05 3.03126e+02 -1.44911e+02 Constr. rmsd 3.27544e-06 DD step 16004999 vol min/aver 0.333 load imb.: force 5.5% pme mesh/force 1.251 Step Time 16005000 32010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41739e+03 2.41918e+04 1.68772e+04 1.67785e+02 2.78935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35520e+04 -2.84347e+03 -1.47207e+05 5.84345e+02 -1.34574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58257e+04 -7.87485e+04 4.28414e+05 3.07346e+02 -3.00117e+02 Constr. rmsd 3.25526e-06 DD step 16009999 vol min/aver 0.413 load imb.: force 6.4% pme mesh/force 1.250 Step Time 16010000 32020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28349e+03 2.41042e+04 1.67193e+04 1.36596e+02 2.79903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35299e+04 -2.22749e+03 -1.49153e+05 5.76623e+02 -1.36291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48729e+04 -8.14182e+04 4.28549e+05 3.02101e+02 -8.50490e+01 Constr. rmsd 3.20979e-06 DD step 16014999 vol min/aver 0.352 load imb.: force 6.0% pme mesh/force 1.281 Step Time 16015000 32030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43100e+03 2.38152e+04 1.69974e+04 1.58625e+02 2.63106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34207e+04 -2.32793e+03 -1.48998e+05 5.84309e+02 -1.36129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47333e+04 -8.13952e+04 4.28716e+05 3.01332e+02 -2.35634e+02 Constr. rmsd 3.12192e-06 DD step 16019999 vol min/aver 0.386 load imb.: force 6.5% pme mesh/force 1.214 Step Time 16020000 32040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30531e+03 2.36193e+04 1.69734e+04 1.93371e+02 2.84889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37917e+04 -1.74438e+03 -1.49098e+05 6.06245e+02 -1.36088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53457e+04 -8.07422e+04 4.28722e+05 3.04704e+02 5.65878e+02 Constr. rmsd 3.11079e-06 DD step 16024999 vol min/aver 0.356 load imb.: force 5.8% pme mesh/force 1.252 Step Time 16025000 32050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33637e+03 2.42098e+04 1.70088e+04 1.46688e+02 2.96586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34436e+04 -2.32982e+03 -1.47428e+05 6.09595e+02 -1.33925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58598e+04 -7.80650e+04 4.28721e+05 3.07534e+02 8.35369e+01 Constr. rmsd 3.40623e-06 DD step 16029999 vol min/aver 0.373 load imb.: force 10.1% pme mesh/force 1.231 Step Time 16030000 32060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52493e+03 2.36979e+04 1.68504e+04 1.54973e+02 2.83651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32486e+04 -1.83868e+03 -1.49026e+05 6.42397e+02 -1.35406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44621e+04 -8.09437e+04 4.29088e+05 2.99839e+02 1.42136e+02 Constr. rmsd 3.10297e-06 DD step 16034999 vol min/aver 0.417 load imb.: force 8.6% pme mesh/force 1.238 Step Time 16035000 32070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35932e+03 2.39352e+04 1.65871e+04 1.63244e+02 2.69811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35268e+04 -1.76737e+03 -1.49104e+05 5.96062e+02 -1.36059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43401e+04 -8.17188e+04 4.29213e+05 2.99167e+02 1.08487e+02 Constr. rmsd 3.03110e-06 DD step 16039999 vol min/aver 0.341 load imb.: force 5.6% pme mesh/force 1.251 Step Time 16040000 32080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36315e+03 2.39875e+04 1.70811e+04 2.09816e+02 2.94658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37315e+04 -2.97638e+03 -1.47319e+05 5.98705e+02 -1.34840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47401e+04 -8.01004e+04 4.29360e+05 3.01370e+02 7.89961e+01 Constr. rmsd 3.10204e-06 DD step 16044999 vol min/aver 0.309 load imb.: force 6.3% pme mesh/force 1.308 Step Time 16045000 32090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17743e+03 2.45676e+04 1.66636e+04 1.65016e+02 2.86143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38446e+04 -2.69513e+03 -1.47811e+05 5.87793e+02 -1.35328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48261e+04 -8.05022e+04 4.29508e+05 3.01843e+02 2.17261e+02 Constr. rmsd 3.24610e-06 DD step 16049999 vol min/aver 0.387 load imb.: force 6.4% pme mesh/force 1.230 Step Time 16050000 32100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57078e+03 2.41095e+04 1.70521e+04 1.45455e+02 2.83917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42135e+04 -2.54196e+03 -1.47513e+05 6.18810e+02 -1.34933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52502e+04 -7.96824e+04 4.29775e+05 3.04178e+02 2.99963e+01 Constr. rmsd 3.18573e-06 DD step 16054999 vol min/aver 0.339 load imb.: force 8.0% pme mesh/force 1.180 Step Time 16055000 32110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57238e+03 2.36362e+04 1.67960e+04 1.27399e+02 2.78203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40484e+04 -2.47205e+03 -1.48027e+05 5.33547e+02 -1.36100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53118e+04 -8.07884e+04 4.29938e+05 3.04517e+02 7.38667e+01 Constr. rmsd 3.36158e-06 DD step 16059999 vol min/aver 0.337 load imb.: force 5.2% pme mesh/force 1.249 Step Time 16060000 32120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36983e+03 2.44260e+04 1.70666e+04 1.67415e+02 2.84497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37164e+04 -2.12673e+03 -1.47831e+05 5.61948e+02 -1.34238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49511e+04 -7.92866e+04 4.29949e+05 3.02531e+02 1.18933e+02 Constr. rmsd 3.10918e-06 DD step 16064999 vol min/aver 0.338 load imb.: force 5.6% pme mesh/force 1.259 Step Time 16065000 32130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35055e+03 2.41047e+04 1.70233e+04 1.97153e+02 2.80506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40227e+04 -2.15441e+03 -1.47853e+05 5.52424e+02 -1.34997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55990e+04 -7.93981e+04 4.30216e+05 3.06098e+02 6.76674e+02 Constr. rmsd 3.17390e-06 DD step 16069999 vol min/aver 0.377 load imb.: force 5.1% pme mesh/force 1.211 Step Time 16070000 32140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37685e+03 2.36585e+04 1.68454e+04 1.48784e+02 2.85069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37634e+04 -2.12080e+03 -1.48665e+05 5.53211e+02 -1.36116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53824e+04 -8.07336e+04 4.30288e+05 3.04906e+02 -1.81447e+02 Constr. rmsd 3.21610e-06 DD step 16074999 vol min/aver 0.361 load imb.: force 6.0% pme mesh/force 1.178 Step Time 16075000 32150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39751e+03 2.39336e+04 1.68417e+04 1.63107e+02 2.81203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36899e+04 -1.59322e+03 -1.48971e+05 5.99023e+02 -1.35507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52187e+04 -8.02882e+04 4.30455e+05 3.04005e+02 2.61730e+02 Constr. rmsd 3.13386e-06 DD step 16079999 vol min/aver 0.314 load imb.: force 7.5% pme mesh/force 1.213 Step Time 16080000 32160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29283e+03 2.37257e+04 1.70304e+04 1.30008e+02 2.90374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36660e+04 -1.65742e+03 -1.48689e+05 5.61420e+02 -1.35369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45198e+04 -8.08490e+04 4.30705e+05 3.00157e+02 3.50371e+02 Constr. rmsd 3.14963e-06 DD step 16084999 vol min/aver 0.321 load imb.: force 6.7% pme mesh/force 1.228 Step Time 16085000 32170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35730e+03 2.39812e+04 1.70921e+04 1.80773e+02 2.83277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37309e+04 -1.99880e+03 -1.48544e+05 6.03375e+02 -1.35226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49598e+04 -8.02667e+04 4.30716e+05 3.02579e+02 -2.00238e+02 Constr. rmsd 3.27190e-06 DD step 16089999 vol min/aver 0.321 load imb.: force 5.5% pme mesh/force 1.214 Step Time 16090000 32180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40592e+03 2.38072e+04 1.69887e+04 1.57640e+02 2.80239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39472e+04 -2.39315e+03 -1.48244e+05 5.54063e+02 -1.35869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42371e+04 -8.16314e+04 4.31070e+05 2.98601e+02 9.28753e+01 Constr. rmsd 3.19737e-06 DD step 16094999 vol min/aver 0.390 load imb.: force 7.9% pme mesh/force 1.194 Step Time 16095000 32190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25860e+03 2.39236e+04 1.68928e+04 1.86759e+02 2.95409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37742e+04 -2.76288e+03 -1.48225e+05 5.41319e+02 -1.36005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46576e+04 -8.13477e+04 4.31428e+05 3.00915e+02 1.26633e+02 Constr. rmsd 3.23512e-06 DD step 16099999 vol min/aver 0.359 load imb.: force 4.2% pme mesh/force 1.264 Step Time 16100000 32200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45313e+03 2.38694e+04 1.70966e+04 1.65048e+02 2.76740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41031e+04 -1.45747e+03 -1.49107e+05 5.61592e+02 -1.35754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51030e+04 -8.06509e+04 4.31238e+05 3.03367e+02 -7.68895e+01 Constr. rmsd 3.36760e-06 DD step 16104999 vol min/aver 0.330 load imb.: force 8.8% pme mesh/force 1.207 Step Time 16105000 32210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44775e+03 2.40496e+04 1.68770e+04 1.86562e+02 2.70583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39816e+04 -2.50814e+03 -1.47523e+05 5.51117e+02 -1.35195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52203e+04 -7.99748e+04 4.31375e+05 3.04013e+02 -5.12701e+02 Constr. rmsd 3.25307e-06 DD step 16109999 vol min/aver 0.343 load imb.: force 6.2% pme mesh/force 1.215 Step Time 16110000 32220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28231e+03 2.41211e+04 1.66987e+04 2.17570e+02 2.81103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40392e+04 -2.76632e+03 -1.48217e+05 5.92564e+02 -1.36299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47765e+04 -8.15225e+04 4.31748e+05 3.01570e+02 4.05959e+02 Constr. rmsd 3.18935e-06 DD step 16114999 vol min/aver 0.332 load imb.: force 7.5% pme mesh/force 1.209 Step Time 16115000 32230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30710e+03 2.39579e+04 1.68188e+04 1.79667e+02 2.85739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37904e+04 -2.46021e+03 -1.47823e+05 5.53326e+02 -1.35400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47005e+04 -8.06991e+04 4.31681e+05 3.01152e+02 8.69031e+00 Constr. rmsd 3.15765e-06 DD step 16119999 vol min/aver 0.362 load imb.: force 8.0% pme mesh/force 1.223 Step Time 16120000 32240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34754e+03 2.40079e+04 1.69750e+04 1.91992e+02 2.93862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34217e+04 -2.53724e+03 -1.48040e+05 5.46659e+02 -1.34991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44542e+04 -8.05370e+04 4.31595e+05 2.99796e+02 2.96019e+02 Constr. rmsd 3.12934e-06 DD step 16124999 vol min/aver 0.333 load imb.: force 6.0% pme mesh/force 1.214 Step Time 16125000 32250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46316e+03 2.44570e+04 1.68400e+04 1.74391e+02 2.78702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36695e+04 -3.44056e+03 -1.47114e+05 5.77827e+02 -1.34925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50462e+04 -7.98787e+04 4.31929e+05 3.03055e+02 -5.21646e+02 Constr. rmsd 3.03104e-06 DD step 16129999 vol min/aver 0.340 load imb.: force 5.7% pme mesh/force 1.257 Step Time 16130000 32260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24370e+03 2.36837e+04 1.71127e+04 1.60430e+02 2.89334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36232e+04 -2.03820e+03 -1.48516e+05 5.54154e+02 -1.35529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51193e+04 -8.04099e+04 4.31942e+05 3.03457e+02 -1.00099e+02 Constr. rmsd 3.19357e-06 DD step 16134999 vol min/aver 0.334 load imb.: force 6.6% pme mesh/force 1.189 Step Time 16135000 32270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53519e+03 2.36265e+04 1.69628e+04 1.34022e+02 2.95255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37180e+04 -2.78899e+03 -1.48191e+05 5.47390e+02 -1.35940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55324e+04 -8.04072e+04 4.32396e+05 3.05732e+02 7.86327e+01 Constr. rmsd 3.25519e-06 DD step 16139999 vol min/aver 0.323 load imb.: force 8.3% pme mesh/force 1.196 Step Time 16140000 32280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33214e+03 2.42076e+04 1.68854e+04 1.72824e+02 2.85490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35288e+04 -2.44416e+03 -1.48261e+05 5.83199e+02 -1.35198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57129e+04 -7.94853e+04 4.32443e+05 3.06725e+02 -8.53901e+01 Constr. rmsd 3.32110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16144999 vol min/aver 0.300! load imb.: force 7.4% pme mesh/force 1.206 Step Time 16145000 32290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44785e+03 2.36266e+04 1.70294e+04 2.09065e+02 2.86637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39065e+04 -2.29336e+03 -1.48424e+05 5.48569e+02 -1.35896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52148e+04 -8.06811e+04 4.32646e+05 3.03983e+02 -4.23941e+02 Constr. rmsd 3.20642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16149999 vol min/aver 0.298! load imb.: force 7.0% pme mesh/force 1.205 Step Time 16150000 32300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37410e+03 2.34181e+04 1.67920e+04 1.70291e+02 2.79183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40027e+04 -3.17318e+03 -1.48099e+05 5.63163e+02 -1.37165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51220e+04 -8.20434e+04 4.32899e+05 3.03472e+02 -6.50331e+01 Constr. rmsd 3.11392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16154999 vol min/aver 0.319! load imb.: force 6.4% pme mesh/force 1.234 Step Time 16155000 32310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31882e+03 2.36342e+04 1.67950e+04 1.95114e+02 2.74821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39595e+04 -1.93397e+03 -1.48912e+05 5.56277e+02 -1.36557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50210e+04 -8.15363e+04 4.32913e+05 3.02916e+02 -1.03806e+02 Constr. rmsd 3.17101e-06 DD step 16159999 vol min/aver 0.330 load imb.: force 6.9% pme mesh/force 1.238 Step Time 16160000 32320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25980e+03 2.38188e+04 1.69780e+04 1.56200e+02 2.82045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38221e+04 -2.22053e+03 -1.48517e+05 5.83790e+02 -1.35942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50759e+04 -8.08665e+04 4.33219e+05 3.03218e+02 3.51391e+02 Constr. rmsd 3.18310e-06 DD step 16164999 vol min/aver 0.357 load imb.: force 11.2% pme mesh/force 1.234 Step Time 16165000 32330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43386e+03 2.40630e+04 1.66446e+04 1.80639e+02 2.76184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36769e+04 -2.45605e+03 -1.47546e+05 6.03297e+02 -1.34992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50671e+04 -7.99247e+04 4.33203e+05 3.03170e+02 4.41161e+02 Constr. rmsd 3.25538e-06 DD step 16169999 vol min/aver 0.354 load imb.: force 7.8% pme mesh/force 1.243 Step Time 16170000 32340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20893e+03 2.42273e+04 1.67161e+04 1.59968e+02 2.78870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40074e+04 -2.91694e+03 -1.47156e+05 5.57348e+02 -1.35422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46950e+04 -8.07270e+04 4.33445e+05 3.01121e+02 1.74357e+02 Constr. rmsd 3.06222e-06 DD step 16174999 vol min/aver 0.346 load imb.: force 7.8% pme mesh/force 1.241 Step Time 16175000 32350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30560e+03 2.41013e+04 1.68254e+04 1.52610e+02 2.87881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37502e+04 -2.53613e+03 -1.48700e+05 5.91528e+02 -1.36132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51561e+04 -8.09754e+04 4.33519e+05 3.03660e+02 3.68870e+02 Constr. rmsd 3.11248e-06 DD step 16179999 vol min/aver 0.366 load imb.: force 4.3% pme mesh/force 1.242 Step Time 16180000 32360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40273e+03 2.45735e+04 1.67601e+04 1.65881e+02 2.73070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35480e+04 -2.95982e+03 -1.46927e+05 5.30055e+02 -1.34272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56349e+04 -7.86368e+04 4.33841e+05 3.06296e+02 1.80399e+02 Constr. rmsd 3.40594e-06 DD step 16184999 vol min/aver 0.369 load imb.: force 7.6% pme mesh/force 1.195 Step Time 16185000 32370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25610e+03 2.37678e+04 1.68505e+04 1.58370e+02 2.84530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35186e+04 -3.13500e+03 -1.48290e+05 5.97585e+02 -1.36468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53677e+04 -8.11002e+04 4.34263e+05 3.04825e+02 -7.19780e+01 Constr. rmsd 3.18040e-06 DD step 16189999 vol min/aver 0.356 load imb.: force 5.9% pme mesh/force 1.222 Step Time 16190000 32380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33348e+03 2.41031e+04 1.69734e+04 1.88211e+02 2.75823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38568e+04 -2.52916e+03 -1.47700e+05 5.45233e+02 -1.35184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58990e+04 -7.92849e+04 4.34308e+05 3.07750e+02 -2.32704e+02 Constr. rmsd 3.28745e-06 DD step 16194999 vol min/aver 0.365 load imb.: force 5.9% pme mesh/force 1.212 Step Time 16195000 32390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39042e+03 2.34354e+04 1.69037e+04 1.53378e+02 2.78624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34590e+04 -2.82253e+03 -1.49078e+05 5.87977e+02 -1.37102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53883e+04 -8.17137e+04 4.34464e+05 3.04938e+02 -5.12625e+02 Constr. rmsd 3.16101e-06 DD step 16199999 vol min/aver 0.321 load imb.: force 5.3% pme mesh/force 1.225 Step Time 16200000 32400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22709e+03 2.35451e+04 1.69330e+04 1.97368e+02 2.85206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37574e+04 -2.35796e+03 -1.48566e+05 5.91051e+02 -1.36335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40598e+04 -8.22756e+04 4.34471e+05 2.97624e+02 3.38311e+02 Constr. rmsd 3.12071e-06 DD step 16204999 vol min/aver 0.407 load imb.: force 7.3% pme mesh/force 1.226 Step Time 16205000 32410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46181e+03 2.47184e+04 1.70281e+04 1.76188e+02 2.73039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38360e+04 -2.82360e+03 -1.47585e+05 5.92202e+02 -1.34538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55529e+04 -7.89847e+04 4.34627e+05 3.05844e+02 -4.78348e+02 Constr. rmsd 3.23043e-06 DD step 16209999 vol min/aver 0.412 load imb.: force 7.5% pme mesh/force 1.230 Step Time 16210000 32420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44458e+03 2.35009e+04 1.69729e+04 2.08967e+02 2.77469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40419e+04 -1.58983e+03 -1.49083e+05 5.47538e+02 -1.36265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48172e+04 -8.14481e+04 4.34755e+05 3.01794e+02 -2.36124e+01 Constr. rmsd 3.29245e-06 DD step 16214999 vol min/aver 0.494 load imb.: force 10.6% pme mesh/force 1.228 Step Time 16215000 32430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24426e+03 2.41072e+04 1.68173e+04 1.62490e+02 2.80734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35374e+04 -2.93051e+03 -1.47637e+05 6.09187e+02 -1.35358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54713e+04 -7.98862e+04 4.34948e+05 3.05395e+02 2.19194e+01 Constr. rmsd 3.37455e-06 DD step 16219999 vol min/aver 0.410 load imb.: force 5.7% pme mesh/force 1.306 Step Time 16220000 32440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50944e+03 2.39183e+04 1.68187e+04 1.54544e+02 2.76181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39010e+04 -2.60930e+03 -1.47621e+05 6.09399e+02 -1.35359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55323e+04 -7.98271e+04 4.35077e+05 3.05731e+02 -4.20025e+02 Constr. rmsd 3.13797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16224999 vol min/aver 0.347! load imb.: force 9.8% pme mesh/force 1.179 Step Time 16225000 32450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49714e+03 2.43352e+04 1.69494e+04 1.57135e+02 2.92203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37729e+04 -2.46560e+03 -1.48337e+05 5.80282e+02 -1.35134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47786e+04 -8.03557e+04 4.35384e+05 3.01582e+02 -5.33691e+02 Constr. rmsd 3.13019e-06 DD step 16229999 vol min/aver 0.342 load imb.: force 6.0% pme mesh/force 1.277 Step Time 16230000 32460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38651e+03 2.38055e+04 1.66919e+04 1.90047e+02 2.80258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38096e+04 -2.28994e+03 -1.48229e+05 5.33133e+02 -1.35919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44069e+04 -8.15117e+04 4.35390e+05 2.99535e+02 -2.97741e+02 Constr. rmsd 3.39966e-06 DD step 16234999 vol min/aver 0.351 load imb.: force 7.7% pme mesh/force 1.307 Step Time 16235000 32470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38794e+03 2.39661e+04 1.67914e+04 1.55624e+02 2.71256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38701e+04 -2.07997e+03 -1.48204e+05 6.40185e+02 -1.35500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46539e+04 -8.08463e+04 4.35583e+05 3.00895e+02 -3.04549e+02 Constr. rmsd 3.17662e-06 DD step 16239999 vol min/aver 0.336 load imb.: force 5.4% pme mesh/force 1.221 Step Time 16240000 32480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51755e+03 2.42012e+04 1.69375e+04 1.68764e+02 2.80889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36149e+04 -2.38820e+03 -1.48661e+05 5.58956e+02 -1.35471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47629e+04 -8.07081e+04 4.35932e+05 3.01495e+02 1.76891e+01 Constr. rmsd 3.23049e-06 DD step 16244999 vol min/aver 0.376 load imb.: force 5.4% pme mesh/force 1.286 Step Time 16245000 32490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16361e+03 2.38209e+04 1.67510e+04 1.63107e+02 2.78464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33677e+04 -2.47709e+03 -1.47640e+05 5.85236e+02 -1.35217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53173e+04 -7.98993e+04 4.35963e+05 3.04547e+02 -1.17553e+02 Constr. rmsd 3.12626e-06 DD step 16249999 vol min/aver 0.327 load imb.: force 10.9% pme mesh/force 1.191 Step Time 16250000 32500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31022e+03 2.39207e+04 1.69651e+04 2.14814e+02 2.87008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34072e+04 -2.49343e+03 -1.48097e+05 6.06088e+02 -1.35110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50850e+04 -8.00254e+04 4.36206e+05 3.03268e+02 3.39135e+02 Constr. rmsd 3.17408e-06 DD step 16254999 vol min/aver 0.356 load imb.: force 10.4% pme mesh/force 1.214 Step Time 16255000 32510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28737e+03 2.40804e+04 1.66242e+04 1.83965e+02 2.76311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32104e+04 -2.55304e+03 -1.48181e+05 5.64591e+02 -1.35441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56152e+04 -7.98258e+04 4.36334e+05 3.06187e+02 -2.47838e+02 Constr. rmsd 3.33601e-06 DD step 16259999 vol min/aver 0.386 load imb.: force 4.7% pme mesh/force 1.209 Step Time 16260000 32520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29645e+03 2.41218e+04 1.67287e+04 1.20802e+02 2.77447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34559e+04 -1.85436e+03 -1.49244e+05 5.45091e+02 -1.35967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43641e+04 -8.16033e+04 4.36601e+05 2.99300e+02 4.02786e+02 Constr. rmsd 3.15646e-06 DD step 16264999 vol min/aver 0.394 load imb.: force 4.7% pme mesh/force 1.250 Step Time 16265000 32530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33379e+03 2.40583e+04 1.66917e+04 1.84619e+02 2.80058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33558e+04 -2.87697e+03 -1.47896e+05 5.82567e+02 -1.35477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53078e+04 -8.01695e+04 4.36561e+05 3.04495e+02 -1.24169e+02 Constr. rmsd 3.21991e-06 DD step 16269999 vol min/aver 0.431 load imb.: force 5.3% pme mesh/force 1.226 Step Time 16270000 32540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55826e+03 2.41046e+04 1.69091e+04 1.68369e+02 2.84683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35727e+04 -2.13706e+03 -1.48639e+05 5.71631e+02 -1.35190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54207e+04 -7.97689e+04 4.36904e+05 3.05117e+02 -1.63536e+02 Constr. rmsd 3.05536e-06 DD step 16274999 vol min/aver 0.368 load imb.: force 8.9% pme mesh/force 1.141 Step Time 16275000 32550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38799e+03 2.40663e+04 1.68394e+04 1.92308e+02 2.78470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35444e+04 -1.32201e+03 -1.49202e+05 5.46484e+02 -1.35251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57082e+04 -7.95427e+04 4.36948e+05 3.06699e+02 5.02356e+02 Constr. rmsd 3.21326e-06 DD step 16279999 vol min/aver 0.335 load imb.: force 8.9% pme mesh/force 1.223 Step Time 16280000 32560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29919e+03 2.40051e+04 1.68315e+04 1.91039e+02 2.92671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34672e+04 -2.52317e+03 -1.47911e+05 6.00198e+02 -1.35048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46287e+04 -8.04192e+04 4.37178e+05 3.00757e+02 4.63338e+02 Constr. rmsd 3.12522e-06 DD step 16284999 vol min/aver 0.309 load imb.: force 8.4% pme mesh/force 1.239 Step Time 16285000 32570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49469e+03 2.39155e+04 1.69545e+04 1.69261e+02 2.84632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33531e+04 -1.93286e+03 -1.49645e+05 5.78751e+02 -1.35972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48667e+04 -8.11054e+04 4.37402e+05 3.02066e+02 -2.95656e+02 Constr. rmsd 3.16252e-06 DD step 16289999 vol min/aver 0.366 load imb.: force 28.5% pme mesh/force 1.059 Step Time 16290000 32580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36226e+03 2.36991e+04 1.71006e+04 1.61765e+02 2.84636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34065e+04 -2.54214e+03 -1.48260e+05 5.67631e+02 -1.35471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51027e+04 -8.03681e+04 4.37313e+05 3.03366e+02 -2.77320e+02 Constr. rmsd 3.10223e-06 DD step 16294999 vol min/aver 0.435 load imb.: force 23.6% pme mesh/force 1.203 Step Time 16295000 32590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40372e+03 2.38613e+04 1.68948e+04 1.95276e+02 2.83149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37011e+04 -2.61594e+03 -1.47626e+05 5.40592e+02 -1.35216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53045e+04 -7.99116e+04 4.37261e+05 3.04477e+02 -1.18403e+02 Constr. rmsd 3.12737e-06 DD step 16299999 vol min/aver 0.374 load imb.: force 19.9% pme mesh/force 1.275 Step Time 16300000 32600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44310e+03 2.40943e+04 1.69392e+04 1.69078e+02 2.73214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35773e+04 -2.09307e+03 -1.47908e+05 5.73211e+02 -1.34627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51180e+04 -7.95094e+04 4.37371e+05 3.03450e+02 -4.54227e+02 Constr. rmsd 3.22143e-06 DD step 16304999 vol min/aver 0.329 load imb.: force 4.4% pme mesh/force 1.274 Step Time 16305000 32610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33734e+03 2.43365e+04 1.66176e+04 1.47655e+02 2.84883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31615e+04 -2.43603e+03 -1.49241e+05 5.88552e+02 -1.35962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39178e+04 -8.20443e+04 4.37775e+05 2.96842e+02 1.86354e+02 Constr. rmsd 3.00897e-06 DD step 16309999 vol min/aver 0.346 load imb.: force 6.7% pme mesh/force 1.248 Step Time 16310000 32620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32126e+03 2.42878e+04 1.69489e+04 1.53058e+02 2.83251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28199e+04 -2.75341e+03 -1.48900e+05 5.58259e+02 -1.35372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49181e+04 -8.04539e+04 4.38125e+05 3.02350e+02 -1.19837e+02 Constr. rmsd 2.98306e-06 DD step 16314999 vol min/aver 0.356 load imb.: force 7.1% pme mesh/force 1.220 Step Time 16315000 32630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25959e+03 2.41685e+04 1.68170e+04 1.70854e+02 2.72273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30593e+04 -2.96739e+03 -1.48427e+05 5.69058e+02 -1.35746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53286e+04 -8.04172e+04 4.38505e+05 3.04609e+02 1.47418e+02 Constr. rmsd 3.07560e-06 DD step 16319999 vol min/aver 0.324 load imb.: force 6.3% pme mesh/force 1.221 Step Time 16320000 32640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49341e+03 2.37397e+04 1.68777e+04 1.90805e+02 2.74785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36762e+04 -2.44202e+03 -1.49217e+05 5.96197e+02 -1.36690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45838e+04 -8.21059e+04 4.38660e+05 3.00509e+02 -5.01018e+01 Constr. rmsd 3.16412e-06 DD step 16324999 vol min/aver 0.328 load imb.: force 6.6% pme mesh/force 1.216 Step Time 16325000 32650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37360e+03 2.39334e+04 1.69448e+04 1.76903e+02 2.86278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33132e+04 -2.36798e+03 -1.48884e+05 5.50569e+02 -1.35723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56402e+04 -8.00825e+04 4.38544e+05 3.06325e+02 1.18865e+02 Constr. rmsd 3.17481e-06 DD step 16329999 vol min/aver 0.350 load imb.: force 7.7% pme mesh/force 1.212 Step Time 16330000 32660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32044e+03 2.40040e+04 1.68606e+04 1.67960e+02 2.75933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30980e+04 -2.29686e+03 -1.49166e+05 5.98205e+02 -1.35851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46732e+04 -8.11776e+04 4.38774e+05 3.01001e+02 -2.10044e+02 Constr. rmsd 3.11084e-06 DD step 16334999 vol min/aver 0.323 load imb.: force 7.3% pme mesh/force 1.177 Step Time 16335000 32670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36076e+03 2.42368e+04 1.68331e+04 1.80652e+02 2.84377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35457e+04 -1.34914e+03 -1.50005e+05 5.68363e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50318e+04 -8.08445e+04 4.39034e+05 3.02975e+02 5.16363e+02 Constr. rmsd 3.05946e-06 DD step 16339999 vol min/aver 0.317 load imb.: force 20.5% pme mesh/force 1.052 Step Time 16340000 32680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38297e+03 2.41079e+04 1.68981e+04 1.56679e+02 2.77440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29537e+04 -2.45970e+03 -1.49701e+05 5.83279e+02 -1.36211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48220e+04 -8.13891e+04 4.39294e+05 3.01821e+02 -1.23695e+02 Constr. rmsd 3.22175e-06 DD step 16344999 vol min/aver 0.460 load imb.: force 11.0% pme mesh/force 1.206 Step Time 16345000 32690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28725e+03 2.39422e+04 1.67955e+04 1.64371e+02 2.82784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31439e+04 -2.47264e+03 -1.48680e+05 5.99181e+02 -1.35680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48233e+04 -8.08564e+04 4.39365e+05 3.01828e+02 2.38579e+01 Constr. rmsd 3.29215e-06 DD step 16349999 vol min/aver 0.470 load imb.: force 21.0% pme mesh/force 1.100 Step Time 16350000 32700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37110e+03 2.40955e+04 1.70124e+04 1.78676e+02 2.81458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33803e+04 -2.03546e+03 -1.48938e+05 5.66893e+02 -1.35314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57992e+04 -7.95151e+04 4.39497e+05 3.07200e+02 2.65563e+02 Constr. rmsd 3.50266e-06 DD step 16354999 vol min/aver 0.383 load imb.: force 12.9% pme mesh/force 1.230 Step Time 16355000 32710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34323e+03 2.38853e+04 1.68955e+04 1.66511e+02 2.83629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29866e+04 -2.46423e+03 -1.49067e+05 5.60594e+02 -1.35830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54751e+04 -8.03550e+04 4.39678e+05 3.05416e+02 -4.12581e+02 Constr. rmsd 3.31286e-06 DD step 16359999 vol min/aver 0.324 load imb.: force 9.4% pme mesh/force 1.214 Step Time 16360000 32720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45012e+03 2.43027e+04 1.66776e+04 1.84935e+02 2.87932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30457e+04 -2.51841e+03 -1.48296e+05 5.77564e+02 -1.34787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46311e+04 -8.01562e+04 4.39713e+05 3.00770e+02 1.25371e+02 Constr. rmsd 3.15356e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16364999 vol min/aver 0.309! load imb.: force 14.2% pme mesh/force 1.127 Step Time 16365000 32730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32085e+03 2.41308e+04 1.68497e+04 1.63169e+02 2.73507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33168e+04 -2.23837e+03 -1.48868e+05 5.73668e+02 -1.35650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55448e+04 -8.01048e+04 4.39753e+05 3.05800e+02 1.96109e+02 Constr. rmsd 3.18971e-06 DD step 16369999 vol min/aver 0.297 load imb.: force 24.4% pme mesh/force 1.041 Step Time 16370000 32740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29358e+03 2.40038e+04 1.66664e+04 1.69626e+02 2.75093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32830e+04 -2.06018e+03 -1.49411e+05 6.00723e+02 -1.36270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46198e+04 -8.16499e+04 4.39973e+05 3.00707e+02 2.08500e+02 Constr. rmsd 3.16740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16374999 vol min/aver 0.386! load imb.: force 11.4% pme mesh/force 1.245 Step Time 16375000 32750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53135e+03 2.37287e+04 1.68524e+04 2.03896e+02 2.91439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31799e+04 -2.34721e+03 -1.49421e+05 5.53807e+02 -1.36164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49719e+04 -8.11919e+04 4.40389e+05 3.02646e+02 2.89120e+02 Constr. rmsd 3.24083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16379999 vol min/aver 0.329! load imb.: force 5.1% pme mesh/force 1.219 Step Time 16380000 32760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40404e+03 2.42926e+04 1.66546e+04 1.95518e+02 2.78856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32590e+04 -2.46549e+03 -1.49038e+05 5.78755e+02 -1.35848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47667e+04 -8.10814e+04 4.40179e+05 3.01516e+02 -2.27969e+02 Constr. rmsd 3.23427e-06 DD step 16384999 vol min/aver 0.308 load imb.: force 5.1% pme mesh/force 1.210 Step Time 16385000 32770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57277e+03 2.37831e+04 1.66387e+04 1.53629e+02 2.88804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31076e+04 -2.76959e+03 -1.48510e+05 5.63458e+02 -1.35788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48636e+04 -8.09240e+04 4.40602e+05 3.02049e+02 5.59192e+02 Constr. rmsd 3.15517e-06 DD step 16389999 vol min/aver 0.315 load imb.: force 6.6% pme mesh/force 1.230 Step Time 16390000 32780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31113e+03 2.41407e+04 1.68325e+04 1.56598e+02 2.75216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34143e+04 -2.88502e+03 -1.48832e+05 5.83742e+02 -1.36354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51344e+04 -8.12197e+04 4.40946e+05 3.03541e+02 -1.78791e+02 Constr. rmsd 3.11048e-06 DD step 16394999 vol min/aver 0.312 load imb.: force 8.0% pme mesh/force 1.194 Step Time 16395000 32790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46928e+03 2.37715e+04 1.68137e+04 1.84808e+02 2.71760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34314e+04 -1.66525e+03 -1.49636e+05 5.93719e+02 -1.36183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49503e+04 -8.12322e+04 4.40845e+05 3.02527e+02 -3.40902e+01 Constr. rmsd 3.20906e-06 DD step 16399999 vol min/aver 0.328 load imb.: force 6.7% pme mesh/force 1.217 Step Time 16400000 32800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35216e+03 2.40782e+04 1.67486e+04 1.74248e+02 2.84665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31465e+04 -2.58393e+03 -1.48123e+05 5.68490e+02 -1.35085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61030e+04 -7.89822e+04 4.40824e+05 3.08873e+02 2.42530e+01 Constr. rmsd 3.28260e-06 DD step 16404999 vol min/aver 0.353 load imb.: force 7.0% pme mesh/force 1.224 Step Time 16405000 32810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50248e+03 2.37429e+04 1.68597e+04 1.73713e+02 2.79423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32380e+04 -2.34719e+03 -1.48289e+05 5.72255e+02 -1.35229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48442e+04 -8.03844e+04 4.41166e+05 3.01943e+02 2.37071e+02 Constr. rmsd 3.14339e-06 DD step 16409999 vol min/aver 0.330 load imb.: force 7.0% pme mesh/force 1.244 Step Time 16410000 32820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37946e+03 2.35493e+04 1.67333e+04 1.84854e+02 2.85320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29727e+04 -2.70482e+03 -1.48911e+05 6.02721e+02 -1.36286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50339e+04 -8.12517e+04 4.41084e+05 3.02987e+02 -2.47575e+02 Constr. rmsd 3.20759e-06 DD step 16414999 vol min/aver 0.320 load imb.: force 8.7% pme mesh/force 1.233 Step Time 16415000 32830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28435e+03 2.35876e+04 1.67633e+04 1.52864e+02 2.80895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33221e+04 -2.45115e+03 -1.48813e+05 5.40983e+02 -1.36448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48110e+04 -8.16368e+04 4.41449e+05 3.01760e+02 4.21978e+02 Constr. rmsd 3.02716e-06 DD step 16419999 vol min/aver 0.423 load imb.: force 5.6% pme mesh/force 1.246 Step Time 16420000 32840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31231e+03 2.43390e+04 1.68037e+04 1.85673e+02 2.87162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33583e+04 -2.46058e+03 -1.48410e+05 5.67222e+02 -1.35149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54420e+04 -7.97073e+04 4.41520e+05 3.05234e+02 -7.32603e+01 Constr. rmsd 3.18427e-06 DD step 16424999 vol min/aver 0.397 load imb.: force 6.0% pme mesh/force 1.236 Step Time 16425000 32850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35509e+03 2.36648e+04 1.66632e+04 1.55895e+02 2.83368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33694e+04 -2.71690e+03 -1.48907e+05 5.90480e+02 -1.36730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45368e+04 -8.21930e+04 4.41761e+05 3.00250e+02 -1.45674e+02 Constr. rmsd 3.22271e-06 DD step 16429999 vol min/aver 0.354 load imb.: force 8.7% pme mesh/force 1.256 Step Time 16430000 32860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49935e+03 2.38531e+04 1.66459e+04 1.45699e+02 2.78209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32439e+04 -2.33214e+03 -1.49042e+05 6.24898e+02 -1.36067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50778e+04 -8.09888e+04 4.41926e+05 3.03229e+02 -1.36549e+02 Constr. rmsd 3.23630e-06 DD step 16434999 vol min/aver 0.327 load imb.: force 4.8% pme mesh/force 1.302 Step Time 16435000 32870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55200e+03 2.39408e+04 1.67493e+04 1.66740e+02 2.70766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34950e+04 -2.81471e+03 -1.48820e+05 5.59831e+02 -1.36453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49327e+04 -8.15205e+04 4.42048e+05 3.02430e+02 -2.10708e+02 Constr. rmsd 3.34459e-06 DD step 16439999 vol min/aver 0.370 load imb.: force 7.8% pme mesh/force 1.201 Step Time 16440000 32880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21309e+03 2.42836e+04 1.67863e+04 1.90992e+02 2.74854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34589e+04 -1.80123e+03 -1.49918e+05 5.60451e+02 -1.36395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45006e+04 -8.18948e+04 4.42305e+05 3.00051e+02 4.16738e+02 Constr. rmsd 3.09640e-06 DD step 16444999 vol min/aver 0.327 load imb.: force 5.6% pme mesh/force 1.199 Step Time 16445000 32890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32323e+03 2.40100e+04 1.68107e+04 1.84453e+02 2.79394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31861e+04 -2.29299e+03 -1.48949e+05 5.90893e+02 -1.35715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53325e+04 -8.03827e+04 4.42308e+05 3.04631e+02 1.38530e+02 Constr. rmsd 3.24697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16449999 vol min/aver 0.315! load imb.: force 9.1% pme mesh/force 1.213 Step Time 16450000 32900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38472e+03 2.39570e+04 1.70012e+04 1.78411e+02 2.90857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31363e+04 -2.39881e+03 -1.48660e+05 5.77808e+02 -1.35188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48774e+04 -8.03102e+04 4.42587e+05 3.02125e+02 3.42975e+00 Constr. rmsd 3.03418e-06 DD step 16454999 vol min/aver 0.353 load imb.: force 6.7% pme mesh/force 1.162 Step Time 16455000 32910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39861e+03 2.35763e+04 1.68286e+04 1.93083e+02 2.85782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29963e+04 -2.38745e+03 -1.49461e+05 5.95941e+02 -1.36395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46180e+04 -8.17769e+04 4.42883e+05 3.00697e+02 1.13148e+02 Constr. rmsd 3.20364e-06 DD step 16459999 vol min/aver 0.344 load imb.: force 8.1% pme mesh/force 1.188 Step Time 16460000 32920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36086e+03 2.43408e+04 1.67001e+04 1.97307e+02 2.79564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31698e+04 -2.83203e+03 -1.48117e+05 6.05042e+02 -1.35119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57658e+04 -7.93536e+04 4.42952e+05 3.07017e+02 -2.05143e+02 Constr. rmsd 3.17243e-06 DD step 16464999 vol min/aver 0.343 load imb.: force 7.1% pme mesh/force 1.221 Step Time 16465000 32930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32238e+03 2.37893e+04 1.68108e+04 1.74642e+02 2.83135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31151e+04 -2.96656e+03 -1.48820e+05 5.54183e+02 -1.36419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48331e+04 -8.15856e+04 4.42937e+05 3.01881e+02 -1.38754e+02 Constr. rmsd 3.17073e-06 DD step 16469999 vol min/aver 0.395 load imb.: force 7.4% pme mesh/force 1.218 Step Time 16470000 32940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37119e+03 2.43495e+04 1.68126e+04 1.56890e+02 2.78783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31597e+04 -2.33852e+03 -1.49465e+05 5.32984e+02 -1.35952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46865e+04 -8.12660e+04 4.43208e+05 3.01075e+02 -2.88902e+02 Constr. rmsd 3.15940e-06 DD step 16474999 vol min/aver 0.356 load imb.: force 9.4% pme mesh/force 1.279 Step Time 16475000 32950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35370e+03 2.39677e+04 1.65928e+04 1.81531e+02 2.92187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29308e+04 -2.36883e+03 -1.49178e+05 6.19831e+02 -1.35840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55188e+04 -8.03215e+04 4.43334e+05 3.05657e+02 5.32808e+01 Constr. rmsd 3.27182e-06 DD step 16479999 vol min/aver 0.356 load imb.: force 7.3% pme mesh/force 1.226 Step Time 16480000 32960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33405e+03 2.39885e+04 1.69414e+04 1.84943e+02 2.89428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31675e+04 -1.72905e+03 -1.49553e+05 6.17436e+02 -1.35489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53717e+04 -8.01176e+04 4.43390e+05 3.04847e+02 2.14444e+02 Constr. rmsd 3.22273e-06 DD step 16484999 vol min/aver 0.327 load imb.: force 6.2% pme mesh/force 1.224 Step Time 16485000 32970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38432e+03 2.40597e+04 1.67106e+04 1.67133e+02 2.72297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32359e+04 -2.17136e+03 -1.48622e+05 6.05434e+02 -1.35379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57211e+04 -7.96576e+04 4.43465e+05 3.06771e+02 -5.39931e+02 Constr. rmsd 3.33778e-06 DD step 16489999 vol min/aver 0.335 load imb.: force 6.7% pme mesh/force 1.240 Step Time 16490000 32980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28195e+03 2.40797e+04 1.67044e+04 1.68511e+02 2.82184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35030e+04 -2.16752e+03 -1.48320e+05 5.69890e+02 -1.35364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46912e+04 -8.06730e+04 4.43509e+05 3.01100e+02 3.84680e+01 Constr. rmsd 3.08464e-06 DD step 16494999 vol min/aver 0.333 load imb.: force 6.3% pme mesh/force 1.159 Step Time 16495000 32990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42363e+03 2.38235e+04 1.70115e+04 1.63886e+02 2.92369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34678e+04 -2.83112e+03 -1.48381e+05 5.64901e+02 -1.35769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53964e+04 -8.03724e+04 4.44114e+05 3.04983e+02 3.45569e+02 Constr. rmsd 3.22762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16499999 vol min/aver 0.297! load imb.: force 9.9% pme mesh/force 1.204 Step Time 16500000 33000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39464e+03 2.42859e+04 1.66967e+04 1.62292e+02 2.80549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32561e+04 -2.55478e+03 -1.47850e+05 6.04188e+02 -1.34711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53556e+04 -7.93558e+04 4.44051e+05 3.04758e+02 2.48282e+02 Constr. rmsd 3.23603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16504999 vol min/aver 0.306! load imb.: force 6.8% pme mesh/force 1.212 Step Time 16505000 33010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25463e+03 2.39822e+04 1.66358e+04 1.66642e+02 2.76148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32513e+04 -2.21523e+03 -1.49907e+05 5.54920e+02 -1.37018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49518e+04 -8.20661e+04 4.44363e+05 3.02535e+02 3.03556e+01 Constr. rmsd 3.10492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16509999 vol min/aver 0.329! load imb.: force 16.0% pme mesh/force 1.194 Step Time 16510000 33020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34883e+03 2.43641e+04 1.69322e+04 1.51410e+02 2.76459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33563e+04 -2.40269e+03 -1.48066e+05 5.99133e+02 -1.34665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60501e+04 -7.86145e+04 4.44134e+05 3.08582e+02 1.30608e+02 Constr. rmsd 3.20374e-06 DD step 16514999 vol min/aver 0.365 load imb.: force 9.0% pme mesh/force 1.127 Step Time 16515000 33030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20515e+03 2.40195e+04 1.67574e+04 1.93341e+02 2.81738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33551e+04 -2.42760e+03 -1.49252e+05 6.07042e+02 -1.36435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40934e+04 -8.23417e+04 4.44562e+05 2.97809e+02 4.71314e+02 Constr. rmsd 3.08751e-06 DD step 16519999 vol min/aver 0.307 load imb.: force 9.1% pme mesh/force 1.190 Step Time 16520000 33040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43090e+03 2.41248e+04 1.66687e+04 1.71890e+02 2.74450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34703e+04 -2.58610e+03 -1.48913e+05 5.85841e+02 -1.36243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38475e+04 -8.23951e+04 4.44589e+05 2.96455e+02 -1.85577e+00 Constr. rmsd 3.10178e-06 DD step 16524999 vol min/aver 0.315 load imb.: force 7.2% pme mesh/force 1.224 Step Time 16525000 33050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43813e+03 2.39878e+04 1.68828e+04 1.88674e+02 2.72404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34256e+04 -2.58631e+03 -1.48992e+05 6.00637e+02 -1.36181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43405e+04 -8.18408e+04 4.44807e+05 2.99170e+02 -1.24769e+01 Constr. rmsd 3.17436e-06 DD step 16529999 vol min/aver 0.363 load imb.: force 7.7% pme mesh/force 1.211 Step Time 16530000 33060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28380e+03 2.42168e+04 1.68531e+04 1.86242e+02 2.79505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33952e+04 -2.24777e+03 -1.48854e+05 5.60385e+02 -1.35601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48200e+04 -8.07813e+04 4.45100e+05 3.01809e+02 1.15796e+02 Constr. rmsd 3.17534e-06 DD step 16534999 vol min/aver 0.325 load imb.: force 6.9% pme mesh/force 1.280 Step Time 16535000 33070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49176e+03 2.43893e+04 1.69089e+04 1.54641e+02 2.77060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32217e+04 -2.58811e+03 -1.48530e+05 5.55109e+02 -1.35070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46608e+04 -8.04091e+04 4.45384e+05 3.00933e+02 -5.98192e+01 Constr. rmsd 3.20584e-06 DD step 16539999 vol min/aver 0.303 load imb.: force 5.0% pme mesh/force 1.253 Step Time 16540000 33080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39443e+03 2.40245e+04 1.67792e+04 1.71952e+02 2.73607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34703e+04 -2.90721e+03 -1.48226e+05 5.78309e+02 -1.35919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55105e+04 -8.04084e+04 4.45224e+05 3.05611e+02 -1.57422e+02 Constr. rmsd 3.35337e-06 DD step 16544999 vol min/aver 0.311 load imb.: force 6.8% pme mesh/force 1.243 Step Time 16545000 33090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43328e+03 2.40425e+04 1.67315e+04 1.59245e+02 2.77187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33505e+04 -2.17970e+03 -1.48027e+05 5.54674e+02 -1.34865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50549e+04 -7.98097e+04 4.45241e+05 3.03103e+02 -7.88093e+01 Constr. rmsd 3.29065e-06 DD step 16549999 vol min/aver 0.300 load imb.: force 5.7% pme mesh/force 1.253 Step Time 16550000 33100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37321e+03 2.37563e+04 1.68909e+04 1.99857e+02 2.87143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31787e+04 -1.96516e+03 -1.49874e+05 5.82672e+02 -1.36344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55187e+04 -8.08250e+04 4.45711e+05 3.05656e+02 -8.91563e+00 Constr. rmsd 3.15772e-06 DD step 16554999 vol min/aver 0.313 load imb.: force 7.4% pme mesh/force 1.274 Step Time 16555000 33110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28389e+03 2.40608e+04 1.69854e+04 1.56123e+02 2.86615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34097e+04 -1.54163e+03 -1.49600e+05 6.21510e+02 -1.35578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53681e+04 -8.02096e+04 4.45763e+05 3.04827e+02 2.38080e+02 Constr. rmsd 3.12135e-06 DD step 16559999 vol min/aver 0.334 load imb.: force 5.8% pme mesh/force 1.226 Step Time 16560000 33120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39285e+03 2.36964e+04 1.67352e+04 1.45833e+02 2.77765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36837e+04 -2.60693e+03 -1.48750e+05 6.08228e+02 -1.36684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44297e+04 -8.22543e+04 4.45888e+05 2.99661e+02 -8.46330e+02 Constr. rmsd 3.17200e-06 DD step 16564999 vol min/aver 0.336 load imb.: force 5.2% pme mesh/force 1.186 Step Time 16565000 33130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27548e+03 2.36307e+04 1.70356e+04 1.78499e+02 2.90330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36124e+04 -2.58625e+03 -1.48702e+05 6.17933e+02 -1.36259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57099e+04 -8.05495e+04 4.46087e+05 3.06709e+02 1.72238e+02 Constr. rmsd 3.35509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16569999 vol min/aver 0.324! load imb.: force 7.9% pme mesh/force 1.195 Step Time 16570000 33140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35049e+03 2.37996e+04 1.67552e+04 1.69731e+02 2.85846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35121e+04 -2.36437e+03 -1.48755e+05 5.45099e+02 -1.36153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48261e+04 -8.13266e+04 4.46376e+05 3.01843e+02 1.84411e+02 Constr. rmsd 3.22417e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16574999 vol min/aver 0.301! load imb.: force 7.0% pme mesh/force 1.211 Step Time 16575000 33150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32208e+03 2.42071e+04 1.69310e+04 1.75199e+02 2.87617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33850e+04 -1.90516e+03 -1.49772e+05 5.74144e+02 -1.35976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45462e+04 -8.14300e+04 4.46748e+05 3.00302e+02 4.64330e+02 Constr. rmsd 3.09623e-06 DD step 16579999 vol min/aver 0.335 load imb.: force 7.9% pme mesh/force 1.194 Step Time 16580000 33160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36243e+03 2.43687e+04 1.67327e+04 1.43162e+02 2.79116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37224e+04 -2.29062e+03 -1.48094e+05 5.87163e+02 -1.35122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53699e+04 -7.97523e+04 4.46584e+05 3.04837e+02 -4.48125e+02 Constr. rmsd 3.19623e-06 DD step 16584999 vol min/aver 0.290 load imb.: force 7.6% pme mesh/force 1.190 Step Time 16585000 33170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16919e+03 2.37647e+04 1.67594e+04 1.38207e+02 2.90208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31674e+04 -1.25142e+03 -1.49962e+05 5.81938e+02 -1.36065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51741e+04 -8.08909e+04 4.46899e+05 3.03759e+02 5.46528e+02 Constr. rmsd 3.32773e-06 DD step 16589999 vol min/aver 0.306 load imb.: force 7.0% pme mesh/force 1.225 Step Time 16590000 33180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39885e+03 2.41923e+04 1.69828e+04 1.56768e+02 2.70287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35365e+04 -2.29825e+03 -1.48957e+05 6.02795e+02 -1.35756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45488e+04 -8.12069e+04 4.47137e+05 3.00316e+02 -5.45603e+02 Constr. rmsd 3.13660e-06 DD step 16594999 vol min/aver 0.333 load imb.: force 8.4% pme mesh/force 1.203 Step Time 16595000 33190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44932e+03 2.40440e+04 1.68132e+04 1.57270e+02 2.76249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35471e+04 -2.24575e+03 -1.48200e+05 5.47922e+02 -1.35219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53940e+04 -7.98251e+04 4.47140e+05 3.04970e+02 -9.13961e+00 Constr. rmsd 3.16418e-06 DD step 16599999 vol min/aver 0.355 load imb.: force 8.7% pme mesh/force 1.209 Step Time 16600000 33200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41302e+03 2.42091e+04 1.68408e+04 1.91500e+02 2.71892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34655e+04 -2.32448e+03 -1.48256e+05 5.96221e+02 -1.35076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53257e+04 -7.97502e+04 4.47144e+05 3.04594e+02 -3.28685e+02 Constr. rmsd 3.28497e-06 DD step 16604999 vol min/aver 0.356 load imb.: force 7.4% pme mesh/force 1.252 Step Time 16605000 33210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43577e+03 2.40452e+04 1.69232e+04 1.62492e+02 2.85202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33642e+04 -2.15898e+03 -1.48892e+05 6.02065e+02 -1.35394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50610e+04 -8.03330e+04 4.47553e+05 3.03136e+02 -4.07357e+02 Constr. rmsd 3.10742e-06 DD step 16609999 vol min/aver 0.326 load imb.: force 7.3% pme mesh/force 1.236 Step Time 16610000 33220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20236e+03 2.37639e+04 1.67632e+04 1.76234e+02 2.78789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32725e+04 -1.79671e+03 -1.49940e+05 5.58165e+02 -1.36758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47398e+04 -8.20179e+04 4.47790e+05 3.01368e+02 3.32590e+02 Constr. rmsd 3.19020e-06 DD step 16614999 vol min/aver 0.354 load imb.: force 22.1% pme mesh/force 1.081 Step Time 16615000 33230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29304e+03 2.41646e+04 1.68978e+04 1.80099e+02 2.71845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33891e+04 -2.42822e+03 -1.48695e+05 5.41050e+02 -1.35718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48819e+04 -8.08357e+04 4.47655e+05 3.02150e+02 -1.52525e+02 Constr. rmsd 3.22188e-06 DD step 16619999 vol min/aver 0.383 load imb.: force 5.2% pme mesh/force 1.229 Step Time 16620000 33240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42767e+03 2.44435e+04 1.68273e+04 1.68624e+02 2.86843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35423e+04 -1.91631e+03 -1.48554e+05 5.69728e+02 -1.34707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55117e+04 -7.91953e+04 4.48119e+05 3.05618e+02 8.26659e+02 Constr. rmsd 3.18429e-06 DD step 16624999 vol min/aver 0.322 load imb.: force 6.2% pme mesh/force 1.202 Step Time 16625000 33250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35518e+03 2.40079e+04 1.65255e+04 1.82521e+02 2.75633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35941e+04 -1.89432e+03 -1.48452e+05 5.99248e+02 -1.35513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42553e+04 -8.12581e+04 4.48055e+05 2.98701e+02 -7.11448e+01 Constr. rmsd 3.18671e-06 DD step 16629999 vol min/aver 0.363 load imb.: force 5.9% pme mesh/force 1.229 Step Time 16630000 33260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35283e+03 2.39397e+04 1.68770e+04 2.05966e+02 2.99402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33832e+04 -2.67863e+03 -1.48053e+05 5.94263e+02 -1.35151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49228e+04 -8.02280e+04 4.48189e+05 3.02375e+02 2.13324e+02 Constr. rmsd 3.04802e-06 DD step 16634999 vol min/aver 0.308 load imb.: force 8.0% pme mesh/force 1.215 Step Time 16635000 33270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30462e+03 2.38553e+04 1.67975e+04 1.67641e+02 2.80471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32375e+04 -1.63184e+03 -1.49681e+05 5.72963e+02 -1.36048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49197e+04 -8.11282e+04 4.48450e+05 3.02358e+02 1.15937e+02 Constr. rmsd 3.12363e-06 DD step 16639999 vol min/aver 0.486 load imb.: force 7.3% pme mesh/force 1.236 Step Time 16640000 33280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31718e+03 2.41274e+04 1.68262e+04 1.76491e+02 2.85354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30479e+04 -2.49527e+03 -1.48619e+05 6.27493e+02 -1.35234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45514e+04 -8.06829e+04 4.48630e+05 3.00331e+02 -5.41221e+01 Constr. rmsd 3.18638e-06 DD step 16644999 vol min/aver 0.357 load imb.: force 5.7% pme mesh/force 1.286 Step Time 16645000 33290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22058e+03 2.39999e+04 1.67582e+04 1.49623e+02 2.81926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32451e+04 -2.07916e+03 -1.48572e+05 5.97528e+02 -1.35351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48898e+04 -8.04611e+04 4.48530e+05 3.02194e+02 1.72812e+02 Constr. rmsd 3.22980e-06 DD step 16649999 vol min/aver 0.348 load imb.: force 6.8% pme mesh/force 1.221 Step Time 16650000 33300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28210e+03 2.43866e+04 1.69423e+04 2.20131e+02 2.86941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30805e+04 -2.18623e+03 -1.48639e+05 5.87442e+02 -1.34617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54366e+04 -7.91807e+04 4.48923e+05 3.05204e+02 8.04359e+01 Constr. rmsd 3.11188e-06 DD step 16654999 vol min/aver 0.357 load imb.: force 5.6% pme mesh/force 1.242 Step Time 16655000 33310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47419e+03 2.38657e+04 1.65717e+04 1.42897e+02 2.75115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30939e+04 -1.60644e+03 -1.48584e+05 6.02528e+02 -1.34876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48570e+04 -8.00193e+04 4.49028e+05 3.02013e+02 4.40331e+02 Constr. rmsd 3.26761e-06 DD step 16659999 vol min/aver 0.339 load imb.: force 6.8% pme mesh/force 1.255 Step Time 16660000 33320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27335e+03 2.38577e+04 1.66956e+04 2.09011e+02 2.85171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30921e+04 -2.37105e+03 -1.48299e+05 6.02143e+02 -1.35273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50733e+04 -8.01996e+04 4.49206e+05 3.03204e+02 3.48944e+02 Constr. rmsd 3.15512e-06 DD step 16664999 vol min/aver 0.341 load imb.: force 6.6% pme mesh/force 1.238 Step Time 16665000 33330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30193e+03 2.41000e+04 1.66639e+04 1.70661e+02 2.88365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29382e+04 -1.68575e+03 -1.49564e+05 5.96870e+02 -1.35471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60200e+04 -7.94512e+04 4.49485e+05 3.08416e+02 3.38121e+02 Constr. rmsd 3.25145e-06 DD step 16669999 vol min/aver 0.434 load imb.: force 11.5% pme mesh/force 1.244 Step Time 16670000 33340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63219e+03 2.39496e+04 1.68974e+04 1.58722e+02 2.88044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31973e+04 -2.09538e+03 -1.48363e+05 6.14370e+02 -1.34523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57201e+04 -7.88032e+04 4.49568e+05 3.06765e+02 -9.89202e+01 Constr. rmsd 3.25065e-06 DD step 16674999 vol min/aver 0.359 load imb.: force 6.4% pme mesh/force 1.243 Step Time 16675000 33350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53082e+03 2.40769e+04 1.67113e+04 1.77968e+02 2.88578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32762e+04 -2.18743e+03 -1.48731e+05 6.07919e+02 -1.35204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55405e+04 -7.96631e+04 4.49628e+05 3.05776e+02 1.36491e+02 Constr. rmsd 3.21065e-06 DD step 16679999 vol min/aver 0.345 load imb.: force 8.5% pme mesh/force 1.233 Step Time 16680000 33360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47485e+03 2.34272e+04 1.67953e+04 1.69888e+02 2.80213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34203e+04 -1.89744e+03 -1.48602e+05 5.75677e+02 -1.35674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48907e+04 -8.07837e+04 4.49661e+05 3.02199e+02 -4.35280e+02 Constr. rmsd 3.26196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16684999 vol min/aver 0.342! load imb.: force 5.4% pme mesh/force 1.251 Step Time 16685000 33370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41706e+03 2.41932e+04 1.68009e+04 1.68379e+02 2.75418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31184e+04 -2.99117e+03 -1.47454e+05 6.16647e+02 -1.34613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47582e+04 -7.98550e+04 4.49844e+05 3.01469e+02 -4.10122e+02 Constr. rmsd 3.08938e-06 DD step 16689999 vol min/aver 0.329 load imb.: force 4.5% pme mesh/force 1.243 Step Time 16690000 33380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53674e+03 2.40829e+04 1.67973e+04 1.50939e+02 2.79508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34636e+04 -3.25384e+03 -1.47453e+05 6.12810e+02 -1.35195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49071e+04 -8.02880e+04 4.50295e+05 3.02289e+02 -3.72967e+02 Constr. rmsd 3.19827e-06 DD step 16694999 vol min/aver 0.340 load imb.: force 6.8% pme mesh/force 1.202 Step Time 16695000 33390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37553e+03 2.40784e+04 1.66385e+04 1.66958e+02 2.81301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33982e+04 -2.27204e+03 -1.48403e+05 6.13276e+02 -1.35388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50130e+04 -8.03745e+04 4.50226e+05 3.02872e+02 -2.31053e+02 Constr. rmsd 3.18252e-06 DD step 16699999 vol min/aver 0.341 load imb.: force 7.1% pme mesh/force 1.213 Step Time 16700000 33400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35668e+03 2.41601e+04 1.66365e+04 1.75776e+02 2.83039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33129e+04 -2.54690e+03 -1.48207e+05 6.17443e+02 -1.35290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48385e+04 -8.04518e+04 4.50563e+05 3.01912e+02 -3.00301e+02 Constr. rmsd 3.15387e-06 DD step 16704999 vol min/aver 0.345 load imb.: force 8.4% pme mesh/force 1.247 Step Time 16705000 33410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60002e+03 2.40547e+04 1.67920e+04 1.72977e+02 2.74917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34865e+04 -1.70862e+03 -1.49131e+05 6.13877e+02 -1.35343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55473e+04 -7.97956e+04 4.50754e+05 3.05814e+02 -9.22330e+00 Constr. rmsd 3.15287e-06 DD step 16709999 vol min/aver 0.322 load imb.: force 6.3% pme mesh/force 1.231 Step Time 16710000 33420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33200e+03 2.38639e+04 1.66927e+04 1.65785e+02 2.93432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31782e+04 -1.82490e+03 -1.48860e+05 5.74526e+02 -1.35300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49358e+04 -8.03638e+04 4.50982e+05 3.02447e+02 4.84612e+02 Constr. rmsd 3.00922e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16714999 vol min/aver 0.308! load imb.: force 6.5% pme mesh/force 1.233 Step Time 16715000 33430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28376e+03 2.41917e+04 1.69475e+04 1.97599e+02 2.82396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33211e+04 -2.35054e+03 -1.47798e+05 5.93509e+02 -1.34432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49669e+04 -7.94647e+04 4.50867e+05 3.02618e+02 2.85686e+02 Constr. rmsd 3.29770e-06 DD step 16719999 vol min/aver 0.305 load imb.: force 6.5% pme mesh/force 1.194 Step Time 16720000 33440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36835e+03 2.40506e+04 1.69702e+04 2.03033e+02 2.82977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35024e+04 -2.16941e+03 -1.48074e+05 5.61400e+02 -1.34762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53884e+04 -7.93738e+04 4.51203e+05 3.04939e+02 -1.58047e+02 Constr. rmsd 3.29449e-06 DD step 16724999 vol min/aver 0.303 load imb.: force 6.8% pme mesh/force 1.194 Step Time 16725000 33450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35297e+03 2.38682e+04 1.66769e+04 1.31408e+02 2.81973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31331e+04 -2.54816e+03 -1.48057e+05 6.21726e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42671e+04 -8.10006e+04 4.51275e+05 2.98765e+02 -4.07976e+02 Constr. rmsd 3.25252e-06 DD step 16729999 vol min/aver 0.311 load imb.: force 5.6% pme mesh/force 1.248 Step Time 16730000 33460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23757e+03 2.36934e+04 1.66854e+04 1.50116e+02 2.83765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37134e+04 -2.36011e+03 -1.47519e+05 5.80904e+02 -1.35408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52352e+04 -8.01727e+04 4.51505e+05 3.04096e+02 1.48146e+02 Constr. rmsd 3.17507e-06 DD step 16734999 vol min/aver 0.363 load imb.: force 10.0% pme mesh/force 1.226 Step Time 16735000 33470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36117e+03 2.39160e+04 1.69282e+04 2.27858e+02 2.84739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37912e+04 -2.69810e+03 -1.47454e+05 5.96521e+02 -1.35066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51645e+04 -7.99014e+04 4.51683e+05 3.03706e+02 -1.76378e+02 Constr. rmsd 3.22441e-06 DD step 16739999 vol min/aver 0.319 load imb.: force 5.2% pme mesh/force 1.239 Step Time 16740000 33480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29902e+03 2.42906e+04 1.67484e+04 1.78706e+02 2.74014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37320e+04 -1.88442e+03 -1.48321e+05 5.96984e+02 -1.35084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54131e+04 -7.96704e+04 4.51904e+05 3.05075e+02 6.87000e+02 Constr. rmsd 3.33872e-06 DD step 16744999 vol min/aver 0.324 load imb.: force 5.0% pme mesh/force 1.254 Step Time 16745000 33490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26978e+03 2.35476e+04 1.67425e+04 1.71768e+02 2.81875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36275e+04 -2.82271e+03 -1.48196e+05 5.61994e+02 -1.36534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47742e+04 -8.17601e+04 4.51925e+05 3.01557e+02 -4.20196e+02 Constr. rmsd 3.01663e-06 DD step 16749999 vol min/aver 0.326 load imb.: force 8.6% pme mesh/force 1.204 Step Time 16750000 33500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34968e+03 2.39245e+04 1.66076e+04 1.62775e+02 2.86507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33453e+04 -2.18656e+03 -1.49103e+05 6.12096e+02 -1.36113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47735e+04 -8.13399e+04 4.52174e+05 3.01553e+02 -1.40271e+02 Constr. rmsd 3.33486e-06 DD step 16754999 vol min/aver 0.325 load imb.: force 6.8% pme mesh/force 1.261 Step Time 16755000 33510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28839e+03 2.37845e+04 1.67488e+04 1.57206e+02 2.86368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31667e+04 -1.90051e+03 -1.49726e+05 5.78802e+02 -1.36372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48465e+04 -8.15257e+04 4.52461e+05 3.01955e+02 -5.00305e+01 Constr. rmsd 3.24899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16759999 vol min/aver 0.299! load imb.: force 5.7% pme mesh/force 1.216 Step Time 16760000 33520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39040e+03 2.41721e+04 1.68466e+04 1.88234e+02 2.77489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32826e+04 -1.84477e+03 -1.49465e+05 5.77001e+02 -1.35644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54541e+04 -8.01895e+04 4.52594e+05 3.05301e+02 -1.45626e+02 Constr. rmsd 3.19343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16764999 vol min/aver 0.316! load imb.: force 6.1% pme mesh/force 1.224 Step Time 16765000 33530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40254e+03 2.46375e+04 1.67686e+04 2.06347e+02 2.81838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35785e+04 -2.87606e+03 -1.47698e+05 5.86419e+02 -1.34732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50210e+04 -7.97114e+04 4.52792e+05 3.02916e+02 -2.55489e+02 Constr. rmsd 3.06156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16769999 vol min/aver 0.300! load imb.: force 5.7% pme mesh/force 1.240 Step Time 16770000 33540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36487e+03 2.38889e+04 1.67722e+04 1.47538e+02 2.81109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34152e+04 -2.16263e+03 -1.48730e+05 5.60005e+02 -1.35763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52795e+04 -8.04838e+04 4.52930e+05 3.04340e+02 3.17306e+01 Constr. rmsd 3.21095e-06 DD step 16774999 vol min/aver 0.320 load imb.: force 7.6% pme mesh/force 1.206 Step Time 16775000 33550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47933e+03 2.37704e+04 1.67734e+04 1.48802e+02 2.77480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32950e+04 -2.30871e+03 -1.48249e+05 5.47411e+02 -1.35359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49625e+04 -8.03963e+04 4.53172e+05 3.02594e+02 -3.69674e+02 Constr. rmsd 3.08897e-06 DD step 16779999 vol min/aver 0.347 load imb.: force 6.0% pme mesh/force 1.178 Step Time 16780000 33560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39524e+03 2.39002e+04 1.69861e+04 1.73274e+02 2.79590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30877e+04 -1.92710e+03 -1.49567e+05 5.61168e+02 -1.35770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43007e+04 -8.14697e+04 4.53400e+05 2.98950e+02 8.04262e+01 Constr. rmsd 3.06863e-06 DD step 16784999 vol min/aver 0.302 load imb.: force 8.0% pme mesh/force 1.180 Step Time 16785000 33570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34298e+03 2.39625e+04 1.68416e+04 1.85689e+02 2.86918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28864e+04 -1.46206e+03 -1.50269e+05 5.79933e+02 -1.35836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45047e+04 -8.13310e+04 4.53568e+05 3.00074e+02 3.89696e+02 Constr. rmsd 3.11787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16789999 vol min/aver 0.310! load imb.: force 6.2% pme mesh/force 1.202 Step Time 16790000 33580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22962e+03 2.40632e+04 1.68834e+04 1.83682e+02 2.86927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30744e+04 -2.54525e+03 -1.48867e+05 6.03011e+02 -1.35654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47607e+04 -8.08934e+04 4.53736e+05 3.01483e+02 -1.15100e+02 Constr. rmsd 3.17595e-06 DD step 16794999 vol min/aver 0.341 load imb.: force 6.8% pme mesh/force 1.226 Step Time 16795000 33590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38133e+03 2.42075e+04 1.66621e+04 1.73592e+02 2.77954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31693e+04 -2.38072e+03 -1.49198e+05 5.93614e+02 -1.35950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51113e+04 -8.08390e+04 4.53580e+05 3.03413e+02 -1.62766e+02 Constr. rmsd 3.16423e-06 DD step 16799999 vol min/aver 0.339 load imb.: force 6.7% pme mesh/force 1.238 Step Time 16800000 33600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38304e+03 2.39201e+04 1.64757e+04 1.94378e+02 2.69452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30718e+04 -2.29319e+03 -1.48685e+05 6.11332e+02 -1.35770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54232e+04 -8.03473e+04 4.53743e+05 3.05130e+02 3.44436e+01 Constr. rmsd 3.27623e-06 DD step 16804999 vol min/aver 0.333 load imb.: force 5.9% pme mesh/force 1.203 Step Time 16805000 33610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37908e+03 2.40889e+04 1.65766e+04 1.50374e+02 2.74954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31083e+04 -2.41521e+03 -1.49371e+05 5.83869e+02 -1.36367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47169e+04 -8.16497e+04 4.54049e+05 3.01242e+02 -4.07463e+01 Constr. rmsd 3.20102e-06 DD step 16809999 vol min/aver 0.354 load imb.: force 9.0% pme mesh/force 1.197 Step Time 16810000 33620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48335e+03 2.45428e+04 1.69062e+04 2.07613e+02 2.82082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33226e+04 -1.82681e+03 -1.49127e+05 5.60990e+02 -1.34754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54223e+04 -7.93321e+04 4.54228e+05 3.05125e+02 4.14725e+02 Constr. rmsd 3.23909e-06 DD step 16814999 vol min/aver 0.331 load imb.: force 7.7% pme mesh/force 1.231 Step Time 16815000 33630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28101e+03 2.42252e+04 1.67627e+04 1.75084e+02 2.83733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33660e+04 -1.61510e+03 -1.49369e+05 6.05752e+02 -1.35463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55611e+04 -7.99021e+04 4.54242e+05 3.05889e+02 1.43538e+02 Constr. rmsd 3.29508e-06 DD step 16819999 vol min/aver 0.409 load imb.: force 6.1% pme mesh/force 1.242 Step Time 16820000 33640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25710e+03 2.40560e+04 1.66713e+04 1.75323e+02 2.79671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33455e+04 -2.95417e+03 -1.48401e+05 5.65400e+02 -1.36179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46535e+04 -8.15255e+04 4.54525e+05 3.00893e+02 -3.67416e+02 Constr. rmsd 3.28890e-06 DD step 16824999 vol min/aver 0.327 load imb.: force 7.5% pme mesh/force 1.245 Step Time 16825000 33650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38416e+03 2.43946e+04 1.67091e+04 1.78920e+02 2.87363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31783e+04 -2.42385e+03 -1.48163e+05 6.01524e+02 -1.34623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46827e+04 -7.99405e+04 4.54766e+05 3.01053e+02 1.08435e+02 Constr. rmsd 3.19498e-06 DD step 16829999 vol min/aver 0.316 load imb.: force 8.9% pme mesh/force 1.237 Step Time 16830000 33660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45496e+03 2.39112e+04 1.68237e+04 1.96116e+02 2.83555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32408e+04 -2.26169e+03 -1.49127e+05 5.71015e+02 -1.35837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41170e+04 -8.17204e+04 4.54809e+05 2.97939e+02 -5.72584e+01 Constr. rmsd 2.96762e-06 DD step 16834999 vol min/aver 0.319 load imb.: force 6.1% pme mesh/force 1.237 Step Time 16835000 33670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37261e+03 2.42090e+04 1.68760e+04 1.88696e+02 2.82331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32586e+04 -2.43583e+03 -1.48519e+05 5.48648e+02 -1.35195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51515e+04 -8.00439e+04 4.54929e+05 3.03634e+02 -2.66175e+02 Constr. rmsd 3.06798e-06 DD step 16839999 vol min/aver 0.308 load imb.: force 5.5% pme mesh/force 1.203 Step Time 16840000 33680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37382e+03 2.36465e+04 1.68012e+04 1.74618e+02 2.84561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32812e+04 -2.28348e+03 -1.48329e+05 5.85094e+02 -1.35467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51890e+04 -8.02780e+04 4.55028e+05 3.03841e+02 -1.46169e+02 Constr. rmsd 3.18263e-06 DD step 16844999 vol min/aver 0.335 load imb.: force 5.1% pme mesh/force 1.245 Step Time 16845000 33690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48668e+03 2.40480e+04 1.66864e+04 1.95959e+02 2.77882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31508e+04 -2.15918e+03 -1.49556e+05 6.33529e+02 -1.36037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47331e+04 -8.13035e+04 4.55249e+05 3.01331e+02 -5.43944e+02 Constr. rmsd 3.21507e-06 DD step 16849999 vol min/aver 0.330 load imb.: force 5.7% pme mesh/force 1.203 Step Time 16850000 33700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39725e+03 2.40900e+04 1.69584e+04 1.52691e+02 2.86670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33433e+04 -1.86696e+03 -1.49345e+05 6.21267e+02 -1.35469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45002e+04 -8.09684e+04 4.55372e+05 3.00049e+02 -1.62358e+02 Constr. rmsd 3.11202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16854999 vol min/aver 0.313! load imb.: force 13.1% pme mesh/force 1.253 Step Time 16855000 33710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54079e+03 2.39518e+04 1.67849e+04 1.72104e+02 2.79607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35397e+04 -1.97708e+03 -1.49118e+05 5.88966e+02 -1.35801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51546e+04 -8.06459e+04 4.55688e+05 3.03652e+02 1.13638e+02 Constr. rmsd 3.36498e-06 DD step 16859999 vol min/aver 0.326 load imb.: force 5.6% pme mesh/force 1.234 Step Time 16860000 33720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37284e+03 2.37454e+04 1.67799e+04 1.96296e+02 2.81413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34693e+04 -2.06297e+03 -1.49103e+05 5.74129e+02 -1.36153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46561e+04 -8.14966e+04 4.55859e+05 3.00907e+02 1.57068e+02 Constr. rmsd 3.00860e-06 DD step 16864999 vol min/aver 0.380 load imb.: force 7.5% pme mesh/force 1.209 Step Time 16865000 33730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26693e+03 2.38586e+04 1.67715e+04 1.71282e+02 2.75574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32876e+04 -1.78074e+03 -1.49579e+05 5.99081e+02 -1.36225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48127e+04 -8.14118e+04 4.55857e+05 3.01769e+02 1.29760e+02 Constr. rmsd 3.25627e-06 DD step 16869999 vol min/aver 0.328 load imb.: force 6.7% pme mesh/force 1.243 Step Time 16870000 33740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29999e+03 2.41477e+04 1.69589e+04 1.51080e+02 2.87165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34086e+04 -2.68853e+03 -1.48822e+05 5.98701e+02 -1.35892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43568e+04 -8.15347e+04 4.56189e+05 2.99259e+02 3.11668e+02 Constr. rmsd 3.13699e-06 DD step 16874999 vol min/aver 0.368 load imb.: force 4.8% pme mesh/force 1.230 Step Time 16875000 33750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52144e+03 2.41459e+04 1.69383e+04 2.02125e+02 2.88524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36494e+04 -2.50492e+03 -1.48665e+05 5.96168e+02 -1.35531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53304e+04 -8.02002e+04 4.56380e+05 3.04619e+02 7.90903e+01 Constr. rmsd 3.18388e-06 DD step 16879999 vol min/aver 0.379 load imb.: force 4.4% pme mesh/force 1.252 Step Time 16880000 33760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20189e+03 2.42035e+04 1.67706e+04 1.84439e+02 2.82476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33410e+04 -1.68067e+03 -1.49414e+05 5.69166e+02 -1.35681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47965e+04 -8.08848e+04 4.56192e+05 3.01680e+02 3.48916e+02 Constr. rmsd 3.17533e-06 DD step 16884999 vol min/aver 0.328 load imb.: force 8.5% pme mesh/force 1.257 Step Time 16885000 33770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37375e+03 2.40376e+04 1.67584e+04 1.85834e+02 2.78884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31359e+04 -2.76459e+03 -1.48629e+05 5.78723e+02 -1.35806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46410e+04 -8.11653e+04 4.56428e+05 3.00824e+02 -2.75247e+02 Constr. rmsd 3.17322e-06 DD step 16889999 vol min/aver 0.350 load imb.: force 7.0% pme mesh/force 1.205 Step Time 16890000 33780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28692e+03 2.45028e+04 1.68108e+04 1.56192e+02 2.72543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34970e+04 -1.67553e+03 -1.49248e+05 5.89318e+02 -1.35349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47630e+04 -8.05863e+04 4.56853e+05 3.01496e+02 4.42459e+02 Constr. rmsd 3.23674e-06 DD step 16894999 vol min/aver 0.302 load imb.: force 5.7% pme mesh/force 1.228 Step Time 16895000 33790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39029e+03 2.41477e+04 1.67328e+04 1.60179e+02 2.85845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31995e+04 -2.73086e+03 -1.48353e+05 5.86462e+02 -1.35408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43544e+04 -8.10534e+04 4.56695e+05 2.99246e+02 -2.75783e+02 Constr. rmsd 3.20293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16899999 vol min/aver 0.300! load imb.: force 8.4% pme mesh/force 1.203 Step Time 16900000 33800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27077e+03 2.43019e+04 1.68368e+04 1.75500e+02 2.87403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35193e+04 -2.47997e+03 -1.48862e+05 5.60447e+02 -1.35842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52430e+04 -8.05991e+04 4.57120e+05 3.04139e+02 -2.15279e+02 Constr. rmsd 3.03085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16904999 vol min/aver 0.300! load imb.: force 9.0% pme mesh/force 1.219 Step Time 16905000 33810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41554e+03 2.39578e+04 1.68334e+04 1.41285e+02 2.87662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30432e+04 -2.22827e+03 -1.49436e+05 5.76818e+02 -1.35906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49513e+04 -8.09550e+04 4.57335e+05 3.02532e+02 8.68246e+01 Constr. rmsd 3.05004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16909999 vol min/aver 0.307! load imb.: force 7.4% pme mesh/force 1.213 Step Time 16910000 33820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42980e+03 2.44082e+04 1.66334e+04 1.65737e+02 2.75532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29010e+04 -2.64807e+03 -1.48119e+05 5.74803e+02 -1.34701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51736e+04 -7.95272e+04 4.57024e+05 3.03756e+02 -4.51849e+02 Constr. rmsd 3.31588e-06 DD step 16914999 vol min/aver 0.349 load imb.: force 6.4% pme mesh/force 1.288 Step Time 16915000 33830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25088e+03 2.40189e+04 1.66864e+04 1.82619e+02 2.83495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31007e+04 -2.37201e+03 -1.48658e+05 6.01036e+02 -1.35556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57346e+04 -7.98215e+04 4.57286e+05 3.06845e+02 -1.58034e+02 Constr. rmsd 3.14112e-06 DD step 16919999 vol min/aver 0.341 load imb.: force 7.1% pme mesh/force 1.231 Step Time 16920000 33840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54449e+03 2.39832e+04 1.67674e+04 1.82938e+02 2.86175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29439e+04 -2.61048e+03 -1.47972e+05 5.97111e+02 -1.34590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56401e+04 -7.89495e+04 4.57203e+05 3.06325e+02 -4.16329e+02 Constr. rmsd 3.29435e-06 DD step 16924999 vol min/aver 0.336 load imb.: force 7.3% pme mesh/force 1.236 Step Time 16925000 33850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43679e+03 2.40768e+04 1.67345e+04 2.12840e+02 2.80321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33705e+04 -2.96952e+03 -1.48075e+05 5.60450e+02 -1.35591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54418e+04 -8.01488e+04 4.57976e+05 3.05233e+02 -7.47143e+01 Constr. rmsd 3.24455e-06 DD step 16929999 vol min/aver 0.333 load imb.: force 5.4% pme mesh/force 1.266 Step Time 16930000 33860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35372e+03 2.39000e+04 1.67236e+04 1.79845e+02 2.83590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33882e+04 -2.13074e+03 -1.49707e+05 5.44793e+02 -1.36688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45111e+04 -8.21767e+04 4.58074e+05 3.00109e+02 -4.35624e+00 Constr. rmsd 3.07677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16934999 vol min/aver 0.298! load imb.: force 5.2% pme mesh/force 1.224 Step Time 16935000 33870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47110e+03 2.40209e+04 1.69215e+04 1.93775e+02 2.84595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38759e+04 -3.02221e+03 -1.48365e+05 5.92825e+02 -1.36217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52756e+04 -8.09410e+04 4.58236e+05 3.04318e+02 -1.67404e+02 Constr. rmsd 3.07824e-06 DD step 16939999 vol min/aver 0.316 load imb.: force 9.3% pme mesh/force 1.208 Step Time 16940000 33880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32915e+03 2.41238e+04 1.69047e+04 1.76077e+02 2.86312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35020e+04 -1.90832e+03 -1.48544e+05 5.86621e+02 -1.34971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51561e+04 -7.98152e+04 4.58201e+05 3.03660e+02 2.12706e+02 Constr. rmsd 3.30909e-06 DD step 16944999 vol min/aver 0.386 load imb.: force 5.6% pme mesh/force 1.196 Step Time 16945000 33890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33659e+03 2.42243e+04 1.68793e+04 2.08391e+02 2.82374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34506e+04 -1.65533e+03 -1.48100e+05 5.49845e+02 -1.34184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53420e+04 -7.88419e+04 4.58120e+05 3.04684e+02 1.88544e+02 Constr. rmsd 3.08428e-06 DD step 16949999 vol min/aver 0.325 load imb.: force 6.6% pme mesh/force 1.206 Step Time 16950000 33900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37313e+03 2.41126e+04 1.69734e+04 1.25083e+02 2.79414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35441e+04 -2.04366e+03 -1.48745e+05 5.79747e+02 -1.35375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49930e+04 -8.03821e+04 4.58560e+05 3.02762e+02 7.98624e+01 Constr. rmsd 3.26672e-06 DD step 16954999 vol min/aver 0.377 load imb.: force 4.9% pme mesh/force 1.203 Step Time 16955000 33910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33571e+03 2.38734e+04 1.69215e+04 1.82814e+02 2.72377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35882e+04 -2.14194e+03 -1.48764e+05 5.49753e+02 -1.35907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53372e+04 -8.05697e+04 4.58486e+05 3.04657e+02 1.78996e+02 Constr. rmsd 3.08141e-06 DD step 16959999 vol min/aver 0.444 load imb.: force 5.2% pme mesh/force 1.218 Step Time 16960000 33920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37369e+03 2.38167e+04 1.69165e+04 1.80292e+02 2.91207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34284e+04 -2.04023e+03 -1.48948e+05 5.74896e+02 -1.35643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55894e+04 -8.00534e+04 4.58870e+05 3.06045e+02 2.95842e+02 Constr. rmsd 3.30703e-06 DD step 16964999 vol min/aver 0.367 load imb.: force 6.6% pme mesh/force 1.234 Step Time 16965000 33930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23008e+03 2.44108e+04 1.69482e+04 2.12482e+02 2.86271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36473e+04 -2.58766e+03 -1.48019e+05 5.70179e+02 -1.35020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57237e+04 -7.92961e+04 4.58951e+05 3.06785e+02 2.84772e+02 Constr. rmsd 3.25803e-06 DD step 16969999 vol min/aver 0.459 load imb.: force 5.3% pme mesh/force 1.266 Step Time 16970000 33940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18731e+03 2.41778e+04 1.72155e+04 1.74992e+02 2.86102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39826e+04 -2.07499e+03 -1.48353e+05 5.56786e+02 -1.35237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53483e+04 -7.98884e+04 4.59082e+05 3.04718e+02 4.51691e+02 Constr. rmsd 3.08230e-06 DD step 16974999 vol min/aver 0.340 load imb.: force 8.1% pme mesh/force 1.219 Step Time 16975000 33950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49021e+03 2.39516e+04 1.70582e+04 1.78308e+02 2.69207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38954e+04 -2.65362e+03 -1.48380e+05 5.67513e+02 -1.35991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48146e+04 -8.11764e+04 4.59173e+05 3.01780e+02 -3.94964e+02 Constr. rmsd 3.12113e-06 DD step 16979999 vol min/aver 0.328 load imb.: force 5.5% pme mesh/force 1.229 Step Time 16980000 33960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38258e+03 2.40028e+04 1.70846e+04 1.24743e+02 2.90311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35565e+04 -2.58781e+03 -1.48916e+05 5.74117e+02 -1.35988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46646e+04 -8.13238e+04 4.59688e+05 3.00954e+02 2.51383e+02 Constr. rmsd 3.14319e-06 DD step 16984999 vol min/aver 0.310 load imb.: force 6.3% pme mesh/force 1.188 Step Time 16985000 33970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17118e+03 2.39944e+04 1.70828e+04 1.62753e+02 2.86863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36864e+04 -2.28881e+03 -1.48619e+05 5.82369e+02 -1.35732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46936e+04 -8.10388e+04 4.59750e+05 3.01114e+02 2.33313e+02 Constr. rmsd 3.22473e-06 DD step 16989999 vol min/aver 0.309 load imb.: force 6.5% pme mesh/force 1.188 Step Time 16990000 33980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33044e+03 2.39076e+04 1.69842e+04 1.54099e+02 2.82041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36962e+04 -1.57072e+03 -1.49811e+05 5.93727e+02 -1.36288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51245e+04 -8.11633e+04 4.59674e+05 3.03486e+02 8.90513e+02 Constr. rmsd 3.15844e-06 DD step 16994999 vol min/aver 0.303 load imb.: force 6.6% pme mesh/force 1.225 Step Time 16995000 33990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19563e+03 2.40517e+04 1.71699e+04 1.70083e+02 2.75826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39717e+04 -2.21935e+03 -1.48314e+05 5.95792e+02 -1.35563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52061e+04 -8.03573e+04 4.59901e+05 3.03935e+02 6.81061e+02 Constr. rmsd 3.22549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 16999999 vol min/aver 0.295! load imb.: force 7.2% pme mesh/force 1.203 Step Time 17000000 34000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40665e+03 2.40607e+04 1.70078e+04 1.31419e+02 2.81674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37835e+04 -3.22752e+03 -1.47086e+05 5.77651e+02 -1.35096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48731e+04 -8.02233e+04 4.59914e+05 3.02102e+02 -4.08982e+02 Constr. rmsd 3.16797e-06 DD step 17004999 vol min/aver 0.319 load imb.: force 7.9% pme mesh/force 1.189 Step Time 17005000 34010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41767e+03 2.40698e+04 1.68969e+04 1.99285e+02 2.84356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39754e+04 -2.70408e+03 -1.47577e+05 5.57202e+02 -1.35272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51691e+04 -8.01027e+04 4.60066e+05 3.03732e+02 -2.90856e+02 Constr. rmsd 3.24802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17009999 vol min/aver 0.283! load imb.: force 7.0% pme mesh/force 1.176 Step Time 17010000 34020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32167e+03 2.38973e+04 1.71043e+04 1.56189e+02 2.85739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41946e+04 -1.49822e+03 -1.49523e+05 5.79994e+02 -1.36299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43284e+04 -8.19705e+04 4.60263e+05 2.99103e+02 2.07749e+02 Constr. rmsd 3.05453e-06 DD step 17014999 vol min/aver 0.320 load imb.: force 5.9% pme mesh/force 1.219 Step Time 17015000 34030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26323e+03 2.37041e+04 1.70631e+04 1.37650e+02 2.81243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42047e+04 -2.38014e+03 -1.47882e+05 5.48508e+02 -1.35938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48995e+04 -8.10387e+04 4.60392e+05 3.02247e+02 -3.46846e+02 Constr. rmsd 3.23095e-06 DD step 17019999 vol min/aver 0.425 load imb.: force 5.6% pme mesh/force 1.221 Step Time 17020000 34040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58569e+03 2.37477e+04 1.71002e+04 1.60671e+02 2.76991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37476e+04 -2.55759e+03 -1.48168e+05 5.80565e+02 -1.35528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50285e+04 -8.05000e+04 4.60504e+05 3.02957e+02 -4.83018e+02 Constr. rmsd 3.16920e-06 DD step 17024999 vol min/aver 0.375 load imb.: force 6.6% pme mesh/force 1.245 Step Time 17025000 34050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30729e+03 2.34645e+04 1.68521e+04 1.73446e+02 2.81689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36760e+04 -1.58784e+03 -1.49579e+05 5.51488e+02 -1.36677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46011e+04 -8.20756e+04 4.60850e+05 3.00605e+02 2.74414e+02 Constr. rmsd 3.17204e-06 DD step 17029999 vol min/aver 0.343 load imb.: force 9.2% pme mesh/force 1.211 Step Time 17030000 34060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19654e+03 2.42660e+04 1.69213e+04 1.70648e+02 2.89169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36442e+04 -1.99328e+03 -1.49377e+05 5.61017e+02 -1.36007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51175e+04 -8.08896e+04 4.61206e+05 3.03447e+02 3.81732e+02 Constr. rmsd 3.11695e-06 DD step 17034999 vol min/aver 0.342 load imb.: force 6.5% pme mesh/force 1.234 Step Time 17035000 34070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38676e+03 2.41291e+04 1.69058e+04 2.15802e+02 2.67214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38002e+04 -2.33430e+03 -1.48470e+05 5.50434e+02 -1.35745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53389e+04 -8.04057e+04 4.61052e+05 3.04667e+02 -1.51979e+02 Constr. rmsd 3.30555e-06 DD step 17039999 vol min/aver 0.343 load imb.: force 5.8% pme mesh/force 1.211 Step Time 17040000 34080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29298e+03 2.39690e+04 1.70555e+04 2.22895e+02 2.79592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40289e+04 -2.19140e+03 -1.47994e+05 5.37563e+02 -1.35340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44219e+04 -8.09183e+04 4.61439e+05 2.99618e+02 -3.55521e+01 Constr. rmsd 3.11284e-06 DD step 17044999 vol min/aver 0.329 load imb.: force 4.9% pme mesh/force 1.232 Step Time 17045000 34090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28046e+03 2.38777e+04 1.69195e+04 1.56755e+02 2.74271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38902e+04 -2.22766e+03 -1.47904e+05 6.01722e+02 -1.35443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52211e+04 -8.02215e+04 4.61464e+05 3.04018e+02 -2.53473e+02 Constr. rmsd 3.09658e-06 DD step 17049999 vol min/aver 0.404 load imb.: force 7.9% pme mesh/force 1.251 Step Time 17050000 34100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46551e+03 2.35191e+04 1.71327e+04 1.92352e+02 2.90465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37624e+04 -2.65798e+03 -1.48140e+05 5.65624e+02 -1.35780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42828e+04 -8.14974e+04 4.61635e+05 2.98852e+02 2.65843e+02 Constr. rmsd 3.10940e-06 DD step 17054999 vol min/aver 0.379 load imb.: force 7.9% pme mesh/force 1.246 Step Time 17055000 34110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31740e+03 2.38766e+04 1.70078e+04 1.59329e+02 2.95885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35284e+04 -1.95893e+03 -1.48413e+05 5.87837e+02 -1.34993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50927e+04 -7.98998e+04 4.61567e+05 3.03311e+02 -3.81835e+02 Constr. rmsd 3.36541e-06 DD step 17059999 vol min/aver 0.331 load imb.: force 7.0% pme mesh/force 1.196 Step Time 17060000 34120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35885e+03 2.37877e+04 1.70509e+04 1.49890e+02 2.75300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34108e+04 -3.02729e+03 -1.48388e+05 5.85769e+02 -1.36140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47160e+04 -8.14244e+04 4.61939e+05 3.01237e+02 -5.96664e+02 Constr. rmsd 3.17153e-06 DD step 17064999 vol min/aver 0.436 load imb.: force 7.3% pme mesh/force 1.213 Step Time 17065000 34130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42360e+03 2.35419e+04 1.70015e+04 1.79350e+02 2.81691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34075e+04 -2.46553e+03 -1.48225e+05 5.73807e+02 -1.35561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57294e+04 -7.98320e+04 4.62020e+05 3.06816e+02 -1.50832e+02 Constr. rmsd 3.11254e-06 DD step 17069999 vol min/aver 0.327 load imb.: force 7.3% pme mesh/force 1.196 Step Time 17070000 34140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36879e+03 2.40790e+04 1.70134e+04 1.77570e+02 2.88125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34181e+04 -2.13285e+03 -1.48693e+05 5.78415e+02 -1.35146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53289e+04 -7.98172e+04 4.62413e+05 3.04611e+02 3.54847e+02 Constr. rmsd 3.12631e-06 DD step 17074999 vol min/aver 0.364 load imb.: force 5.4% pme mesh/force 1.236 Step Time 17075000 34150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43228e+03 2.37828e+04 1.69533e+04 1.80550e+02 2.72513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35754e+04 -2.34937e+03 -1.48964e+05 5.60991e+02 -1.36253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53169e+04 -8.09365e+04 4.62449e+05 3.04545e+02 -2.62840e+02 Constr. rmsd 3.30426e-06 DD step 17079999 vol min/aver 0.371 load imb.: force 3.8% pme mesh/force 1.251 Step Time 17080000 34160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43783e+03 2.42449e+04 1.69924e+04 1.69254e+02 2.79460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31714e+04 -2.55668e+03 -1.48816e+05 5.45564e+02 -1.35360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45966e+04 -8.07629e+04 4.62561e+05 3.00580e+02 -1.32509e+02 Constr. rmsd 2.94699e-06 DD step 17084999 vol min/aver 0.327 load imb.: force 6.2% pme mesh/force 1.328 Step Time 17085000 34170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32971e+03 2.44722e+04 1.67809e+04 2.20173e+02 2.77286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34489e+04 -2.20447e+03 -1.48221e+05 6.04725e+02 -1.34694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54631e+04 -7.92307e+04 4.62559e+05 3.05350e+02 5.03966e+01 Constr. rmsd 3.22589e-06 DD step 17089999 vol min/aver 0.347 load imb.: force 5.8% pme mesh/force 1.210 Step Time 17090000 34180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24843e+03 2.43283e+04 1.68903e+04 1.30007e+02 2.75586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35818e+04 -2.43114e+03 -1.48368e+05 6.23718e+02 -1.35404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51011e+04 -8.03030e+04 4.62887e+05 3.03357e+02 6.57028e+02 Constr. rmsd 3.11814e-06 DD step 17094999 vol min/aver 0.333 load imb.: force 6.7% pme mesh/force 1.229 Step Time 17095000 34190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24366e+03 2.41090e+04 1.69469e+04 1.73850e+02 2.94119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36764e+04 -1.88342e+03 -1.47712e+05 5.64561e+02 -1.34293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60634e+04 -7.82293e+04 4.62793e+05 3.08655e+02 8.47069e+02 Constr. rmsd 3.16652e-06 DD step 17099999 vol min/aver 0.312 load imb.: force 6.4% pme mesh/force 1.227 Step Time 17100000 34200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37872e+03 2.39117e+04 1.69543e+04 1.46386e+02 2.85520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33496e+04 -2.61599e+03 -1.48204e+05 6.22902e+02 -1.35300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49376e+04 -8.03624e+04 4.63384e+05 3.02457e+02 -2.38992e+02 Constr. rmsd 3.10819e-06 DD step 17104999 vol min/aver 0.305 load imb.: force 13.9% pme mesh/force 1.239 Step Time 17105000 34210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37756e+03 2.39917e+04 1.68695e+04 1.91944e+02 2.87497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34635e+04 -2.21855e+03 -1.48662e+05 6.08161e+02 -1.35431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49052e+04 -8.05253e+04 4.63516e+05 3.02279e+02 -1.76849e+02 Constr. rmsd 3.17561e-06 DD step 17109999 vol min/aver 0.318 load imb.: force 5.5% pme mesh/force 1.215 Step Time 17110000 34220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49439e+03 2.42033e+04 1.69492e+04 1.16661e+02 2.68234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37563e+04 -1.98764e+03 -1.48794e+05 5.78391e+02 -1.35514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53415e+04 -8.01721e+04 4.63595e+05 3.04681e+02 -5.22435e+02 Constr. rmsd 3.21691e-06 DD step 17114999 vol min/aver 0.318 load imb.: force 7.5% pme mesh/force 1.195 Step Time 17115000 34230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25569e+03 2.36755e+04 1.69486e+04 1.32612e+02 2.84928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33942e+04 -2.25442e+03 -1.49257e+05 5.92316e+02 -1.36451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52775e+04 -8.11737e+04 4.63643e+05 3.04328e+02 -3.14815e+02 Constr. rmsd 3.23390e-06 DD step 17119999 vol min/aver 0.325 load imb.: force 7.2% pme mesh/force 1.194 Step Time 17120000 34240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57298e+03 2.39728e+04 1.68659e+04 2.07066e+02 2.79691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35746e+04 -3.01018e+03 -1.47919e+05 5.41488e+02 -1.35546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52835e+04 -8.02628e+04 4.63919e+05 3.04361e+02 -4.34528e+02 Constr. rmsd 3.14025e-06 DD step 17124999 vol min/aver 0.339 load imb.: force 6.9% pme mesh/force 1.183 Step Time 17125000 34250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38661e+03 2.41998e+04 1.69692e+04 1.58693e+02 2.84606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33548e+04 -2.35170e+03 -1.48388e+05 5.78933e+02 -1.34955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50684e+04 -7.98866e+04 4.64043e+05 3.03177e+02 3.17679e+02 Constr. rmsd 3.17904e-06 DD step 17129999 vol min/aver 0.318 load imb.: force 7.4% pme mesh/force 1.229 Step Time 17130000 34260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30118e+03 2.38663e+04 1.70662e+04 1.67216e+02 2.85824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38193e+04 -2.69253e+03 -1.47650e+05 6.11611e+02 -1.35291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48553e+04 -8.04361e+04 4.64225e+05 3.02004e+02 1.01686e+02 Constr. rmsd 3.24242e-06 DD step 17134999 vol min/aver 0.346 load imb.: force 7.0% pme mesh/force 1.231 Step Time 17135000 34270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37216e+03 2.39801e+04 1.69088e+04 1.48982e+02 2.96657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32751e+04 -2.79328e+03 -1.47638e+05 5.69967e+02 -1.34760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48621e+04 -7.98976e+04 4.64276e+05 3.02042e+02 6.36584e+00 Constr. rmsd 3.11719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17139999 vol min/aver 0.303! load imb.: force 7.4% pme mesh/force 1.234 Step Time 17140000 34280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43199e+03 2.43244e+04 1.69916e+04 1.49268e+02 2.90204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37936e+04 -2.18884e+03 -1.48237e+05 5.82640e+02 -1.34837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47755e+04 -8.00615e+04 4.64549e+05 3.01565e+02 2.66293e+02 Constr. rmsd 3.15673e-06 DD step 17144999 vol min/aver 0.309 load imb.: force 8.0% pme mesh/force 1.241 Step Time 17145000 34290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46840e+03 2.39444e+04 1.69104e+04 1.21945e+02 2.81798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33870e+04 -2.13701e+03 -1.49033e+05 5.67722e+02 -1.35726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56996e+04 -8.00262e+04 4.64626e+05 3.06652e+02 -1.83456e+01 Constr. rmsd 3.12268e-06 DD step 17149999 vol min/aver 0.317 load imb.: force 9.7% pme mesh/force 1.166 Step Time 17150000 34300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31482e+03 2.38211e+04 1.68231e+04 2.41051e+02 2.82729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32686e+04 -2.47053e+03 -1.47948e+05 5.75463e+02 -1.35084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54780e+04 -7.96062e+04 4.64940e+05 3.05432e+02 -2.91302e+02 Constr. rmsd 3.18520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17154999 vol min/aver 0.315! load imb.: force 4.8% pme mesh/force 1.194 Step Time 17155000 34310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51029e+03 2.45947e+04 1.67203e+04 1.73825e+02 2.72318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33628e+04 -2.26418e+03 -1.48381e+05 5.65377e+02 -1.34720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60710e+04 -7.86495e+04 4.65104e+05 3.08697e+02 -1.63685e+02 Constr. rmsd 3.48327e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17159999 vol min/aver 0.312! load imb.: force 6.4% pme mesh/force 1.212 Step Time 17160000 34320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22035e+03 2.35889e+04 1.69198e+04 1.99085e+02 2.81610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38408e+04 -2.48443e+03 -1.48766e+05 5.66594e+02 -1.36780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45334e+04 -8.22471e+04 4.65097e+05 3.00231e+02 -1.45208e+02 Constr. rmsd 3.24194e-06 DD step 17164999 vol min/aver 0.331 load imb.: force 5.9% pme mesh/force 1.282 Step Time 17165000 34330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35878e+03 2.42875e+04 1.67726e+04 1.73611e+02 2.72091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35034e+04 -3.23274e+03 -1.47729e+05 5.67244e+02 -1.35584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52259e+04 -8.03584e+04 4.65334e+05 3.04044e+02 -5.70877e+02 Constr. rmsd 3.07274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17169999 vol min/aver 0.301! load imb.: force 9.0% pme mesh/force 1.252 Step Time 17170000 34340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30783e+03 2.41136e+04 1.68717e+04 1.63742e+02 2.83178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34762e+04 -2.92841e+03 -1.47353e+05 5.68067e+02 -1.34901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51853e+04 -7.97152e+04 4.65432e+05 3.03821e+02 -4.17063e+01 Constr. rmsd 3.17167e-06 DD step 17174999 vol min/aver 0.326 load imb.: force 6.2% pme mesh/force 1.218 Step Time 17175000 34350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38314e+03 2.39380e+04 1.67618e+04 1.26361e+02 2.80870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36626e+04 -2.07336e+03 -1.48501e+05 5.82406e+02 -1.35637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54744e+04 -8.01623e+04 4.65786e+05 3.05412e+02 3.00154e+02 Constr. rmsd 3.21488e-06 DD step 17179999 vol min/aver 0.317 load imb.: force 5.2% pme mesh/force 1.242 Step Time 17180000 34360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33929e+03 2.40250e+04 1.65597e+04 1.55707e+02 2.82421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29695e+04 -2.75455e+03 -1.47734e+05 5.66033e+02 -1.34988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52340e+04 -7.97544e+04 4.65686e+05 3.04089e+02 -1.80532e+02 Constr. rmsd 3.36156e-06 DD step 17184999 vol min/aver 0.323 load imb.: force 8.6% pme mesh/force 1.176 Step Time 17185000 34370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30637e+03 2.40268e+04 1.67729e+04 1.97450e+02 2.92068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35641e+04 -2.69745e+03 -1.48048e+05 5.98525e+02 -1.35487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45511e+04 -8.09359e+04 4.66128e+05 3.00329e+02 2.94701e+02 Constr. rmsd 3.18110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17189999 vol min/aver 0.292! load imb.: force 6.5% pme mesh/force 1.247 Step Time 17190000 34380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30998e+03 2.41323e+04 1.68598e+04 1.83295e+02 2.86416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34476e+04 -2.14206e+03 -1.48434e+05 5.92003e+02 -1.35082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53086e+04 -7.97732e+04 4.66017e+05 3.04499e+02 2.53918e+02 Constr. rmsd 3.28675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17194999 vol min/aver 0.295! load imb.: force 9.2% pme mesh/force 1.207 Step Time 17195000 34390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33974e+03 2.39386e+04 1.69948e+04 1.68793e+02 2.77678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36450e+04 -2.21115e+03 -1.48172e+05 5.98808e+02 -1.35211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47587e+04 -8.04519e+04 4.66057e+05 3.01472e+02 -3.91313e+02 Constr. rmsd 3.19482e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17199999 vol min/aver 0.302! load imb.: force 4.1% pme mesh/force 1.253 Step Time 17200000 34400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36961e+03 2.39158e+04 1.68451e+04 1.87049e+02 2.78606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34724e+04 -2.23907e+03 -1.48791e+05 5.90854e+02 -1.35808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48541e+04 -8.09535e+04 4.66324e+05 3.01997e+02 1.10183e+02 Constr. rmsd 3.20911e-06 DD step 17204999 vol min/aver 0.350 load imb.: force 4.1% pme mesh/force 1.260 Step Time 17205000 34410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26695e+03 2.43528e+04 1.69762e+04 1.69045e+02 2.77104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35871e+04 -2.81405e+03 -1.47204e+05 6.12261e+02 -1.34456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52954e+04 -7.91611e+04 4.66451e+05 3.04427e+02 -4.08726e+02 Constr. rmsd 3.17102e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17209999 vol min/aver 0.304! load imb.: force 5.6% pme mesh/force 1.224 Step Time 17210000 34420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41312e+03 2.38613e+04 1.69083e+04 1.62854e+02 2.71392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35495e+04 -2.18287e+03 -1.49124e+05 5.86075e+02 -1.36211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48523e+04 -8.13589e+04 4.66750e+05 3.01987e+02 2.79014e+02 Constr. rmsd 3.09845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17214999 vol min/aver 0.299! load imb.: force 9.7% pme mesh/force 1.222 Step Time 17215000 34430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25410e+03 2.40274e+04 1.68529e+04 1.71701e+02 2.85110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38232e+04 -2.47093e+03 -1.48586e+05 5.95785e+02 -1.36127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49567e+04 -8.11702e+04 4.67137e+05 3.02562e+02 5.11361e+02 Constr. rmsd 3.20712e-06 DD step 17219999 vol min/aver 0.317 load imb.: force 4.8% pme mesh/force 1.259 Step Time 17220000 34440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25376e+03 2.42298e+04 1.68299e+04 1.32338e+02 2.89104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36258e+04 -2.42874e+03 -1.48063e+05 5.49882e+02 -1.35231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46649e+04 -8.05660e+04 4.67025e+05 3.00956e+02 2.04106e+02 Constr. rmsd 3.23087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17224999 vol min/aver 0.299! load imb.: force 7.4% pme mesh/force 1.230 Step Time 17225000 34450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33163e+03 2.40927e+04 1.67979e+04 1.77155e+02 2.78584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34900e+04 -2.48961e+03 -1.47668e+05 5.86040e+02 -1.34876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62024e+04 -7.86735e+04 4.66989e+05 3.09421e+02 1.17890e+01 Constr. rmsd 3.37845e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17229999 vol min/aver 0.282! load imb.: force 7.5% pme mesh/force 1.233 Step Time 17230000 34460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19503e+03 2.39998e+04 1.67042e+04 1.54778e+02 2.91864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36330e+04 -2.49276e+03 -1.48449e+05 5.69228e+02 -1.36033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52811e+04 -8.07520e+04 4.67448e+05 3.04348e+02 8.15192e+02 Constr. rmsd 3.13518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17234999 vol min/aver 0.295! load imb.: force 8.4% pme mesh/force 1.255 Step Time 17235000 34470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55288e+03 2.34985e+04 1.67768e+04 2.19888e+02 2.86177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38937e+04 -2.52853e+03 -1.47862e+05 5.63393e+02 -1.35811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50158e+04 -8.07951e+04 4.67656e+05 3.02887e+02 8.86078e+02 Constr. rmsd 3.25087e-06 DD step 17239999 vol min/aver 0.303 load imb.: force 9.5% pme mesh/force 1.254 Step Time 17240000 34480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36807e+03 2.41523e+04 1.67951e+04 1.68297e+02 2.78385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39374e+04 -2.38253e+03 -1.47906e+05 5.64065e+02 -1.35395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58344e+04 -7.95601e+04 4.67694e+05 3.07395e+02 1.51423e+02 Constr. rmsd 3.24624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17244999 vol min/aver 0.289! load imb.: force 11.9% pme mesh/force 1.229 Step Time 17245000 34490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47506e+03 2.40866e+04 1.69337e+04 1.86990e+02 2.80945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36287e+04 -2.72811e+03 -1.48033e+05 5.81329e+02 -1.35317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51824e+04 -8.01342e+04 4.67927e+05 3.03805e+02 -3.41643e+02 Constr. rmsd 3.16013e-06 DD step 17249999 vol min/aver 0.300 load imb.: force 7.1% pme mesh/force 1.220 Step Time 17250000 34500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50442e+03 2.42711e+04 1.68003e+04 2.14198e+02 2.75589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32182e+04 -2.40426e+03 -1.48994e+05 5.93746e+02 -1.35477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57810e+04 -7.96957e+04 4.68134e+05 3.07100e+02 -3.50052e+02 Constr. rmsd 3.25785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17254999 vol min/aver 0.294! load imb.: force 7.5% pme mesh/force 1.252 Step Time 17255000 34510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23412e+03 2.39259e+04 1.67043e+04 1.89325e+02 2.82540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31597e+04 -2.61902e+03 -1.48961e+05 5.25927e+02 -1.36335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50521e+04 -8.12825e+04 4.68121e+05 3.03087e+02 -1.26829e+02 Constr. rmsd 3.27183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17259999 vol min/aver 0.290! load imb.: force 6.7% pme mesh/force 1.192 Step Time 17260000 34520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32098e+03 2.34885e+04 1.69313e+04 2.00222e+02 2.77925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33320e+04 -2.06973e+03 -1.48155e+05 5.90519e+02 -1.35247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53284e+04 -7.99181e+04 4.68176e+05 3.04608e+02 8.05314e+01 Constr. rmsd 3.17789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17264999 vol min/aver 0.302! load imb.: force 4.1% pme mesh/force 1.206 Step Time 17265000 34530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39587e+03 2.35641e+04 1.69085e+04 1.78493e+02 2.88203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35415e+04 -2.20221e+03 -1.49036e+05 5.73129e+02 -1.36278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48002e+04 -8.14774e+04 4.68607e+05 3.01701e+02 2.97900e+02 Constr. rmsd 3.23450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17269999 vol min/aver 0.311! load imb.: force 6.0% pme mesh/force 1.210 Step Time 17270000 34540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28206e+03 2.39448e+04 1.68974e+04 1.67843e+02 2.79375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34955e+04 -2.80375e+03 -1.47929e+05 5.73964e+02 -1.35569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53477e+04 -8.02209e+04 4.68648e+05 3.04715e+02 -3.52583e+01 Constr. rmsd 3.31078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17274999 vol min/aver 0.301! load imb.: force 5.5% pme mesh/force 1.203 Step Time 17275000 34550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37079e+03 2.41302e+04 1.66367e+04 1.77121e+02 2.85697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33124e+04 -2.13937e+03 -1.48906e+05 5.77066e+02 -1.35609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46335e+04 -8.09752e+04 4.68517e+05 3.00783e+02 -1.57898e+02 Constr. rmsd 3.14274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17279999 vol min/aver 0.313! load imb.: force 8.7% pme mesh/force 1.234 Step Time 17280000 34560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56255e+03 2.39208e+04 1.67851e+04 1.68471e+02 2.79607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32584e+04 -2.56904e+03 -1.47854e+05 5.69659e+02 -1.34879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54556e+04 -7.94230e+04 4.68838e+05 3.05309e+02 1.06572e+02 Constr. rmsd 3.10276e-06 DD step 17284999 vol min/aver 0.313 load imb.: force 6.8% pme mesh/force 1.213 Step Time 17285000 34570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32620e+03 2.39974e+04 1.68651e+04 1.98283e+02 2.76502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32564e+04 -2.28604e+03 -1.48871e+05 5.75282e+02 -1.35686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53489e+04 -8.03373e+04 4.68995e+05 3.04721e+02 -2.33923e+01 Constr. rmsd 3.27352e-06 DD step 17289999 vol min/aver 0.308 load imb.: force 8.4% pme mesh/force 1.151 Step Time 17290000 34580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39206e+03 2.40164e+04 1.69173e+04 1.58133e+02 2.78146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34586e+04 -2.63700e+03 -1.48325e+05 5.47172e+02 -1.35608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53135e+04 -8.02947e+04 4.69177e+05 3.04527e+02 -3.32818e+02 Constr. rmsd 3.24684e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17294999 vol min/aver 0.298! load imb.: force 10.3% pme mesh/force 1.223 Step Time 17295000 34590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36167e+03 2.40175e+04 1.67835e+04 1.78788e+02 2.81286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35413e+04 -2.17182e+03 -1.49274e+05 5.66483e+02 -1.36266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45044e+04 -8.17620e+04 4.69525e+05 3.00072e+02 -1.48919e+01 Constr. rmsd 3.20347e-06 DD step 17299999 vol min/aver 0.348 load imb.: force 9.5% pme mesh/force 1.204 Step Time 17300000 34600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46806e+03 2.40922e+04 1.67479e+04 1.60361e+02 2.80800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33757e+04 -2.05843e+03 -1.49385e+05 5.69835e+02 -1.35972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46631e+04 -8.13092e+04 4.69700e+05 3.00946e+02 -1.35043e+02 Constr. rmsd 3.27373e-06 DD step 17304999 vol min/aver 0.312 load imb.: force 6.8% pme mesh/force 1.267 Step Time 17305000 34610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34076e+03 2.39386e+04 1.66039e+04 1.23433e+02 2.78679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32682e+04 -2.10950e+03 -1.49428e+05 5.52742e+02 -1.36460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52243e+04 -8.12353e+04 4.69936e+05 3.04036e+02 1.40392e+02 Constr. rmsd 3.18241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17309999 vol min/aver 0.295! load imb.: force 6.3% pme mesh/force 1.185 Step Time 17310000 34620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63211e+03 2.39587e+04 1.67030e+04 1.87048e+02 2.72066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32364e+04 -2.18388e+03 -1.48893e+05 6.14760e+02 -1.35497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58762e+04 -7.96210e+04 4.69913e+05 3.07624e+02 -7.40181e+02 Constr. rmsd 3.37209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17314999 vol min/aver 0.292! load imb.: force 6.2% pme mesh/force 1.209 Step Time 17315000 34630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36882e+03 2.40574e+04 1.66843e+04 1.75095e+02 2.76445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30807e+04 -2.44968e+03 -1.49140e+05 5.62031e+02 -1.36058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52763e+04 -8.07818e+04 4.70111e+05 3.04322e+02 -3.70530e+01 Constr. rmsd 3.14736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17319999 vol min/aver 0.303! load imb.: force 7.9% pme mesh/force 1.209 Step Time 17320000 34640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42954e+03 2.39992e+04 1.65977e+04 1.84296e+02 2.82452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31238e+04 -2.27418e+03 -1.49076e+05 5.87008e+02 -1.35852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51303e+04 -8.07218e+04 4.70382e+05 3.03518e+02 -2.32708e+02 Constr. rmsd 3.26636e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17324999 vol min/aver 0.304! load imb.: force 6.6% pme mesh/force 1.244 Step Time 17325000 34650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40740e+03 2.37428e+04 1.66265e+04 1.92899e+02 2.75350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30195e+04 -2.53450e+03 -1.49108e+05 5.94749e+02 -1.36344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49656e+04 -8.13788e+04 4.70510e+05 3.02611e+02 6.10425e+01 Constr. rmsd 3.14969e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17329999 vol min/aver 0.303! load imb.: force 6.9% pme mesh/force 1.221 Step Time 17330000 34660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41386e+03 2.36147e+04 1.68748e+04 1.81865e+02 2.86001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30012e+04 -1.96840e+03 -1.50191e+05 5.62640e+02 -1.36653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50932e+04 -8.15597e+04 4.70714e+05 3.03313e+02 2.41664e+02 Constr. rmsd 3.23175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17334999 vol min/aver 0.301! load imb.: force 4.1% pme mesh/force 1.250 Step Time 17335000 34670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42874e+03 2.38254e+04 1.68485e+04 1.93469e+02 2.92505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29794e+04 -1.89864e+03 -1.50212e+05 5.78363e+02 -1.36290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49427e+04 -8.13478e+04 4.70886e+05 3.02485e+02 1.40989e+02 Constr. rmsd 3.19431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17339999 vol min/aver 0.295! load imb.: force 4.4% pme mesh/force 1.237 Step Time 17340000 34680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38776e+03 2.40736e+04 1.67570e+04 1.54186e+02 2.86938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30004e+04 -2.19658e+03 -1.49163e+05 5.80151e+02 -1.35538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47352e+04 -8.08029e+04 4.70828e+05 3.01343e+02 4.23624e+02 Constr. rmsd 3.12352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17344999 vol min/aver 0.307! load imb.: force 5.1% pme mesh/force 1.240 Step Time 17345000 34690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37751e+03 2.36582e+04 1.67552e+04 1.53716e+02 2.80687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28819e+04 -1.81916e+03 -1.49705e+05 6.58295e+02 -1.35996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51580e+04 -8.08382e+04 4.70949e+05 3.03670e+02 -7.22868e+01 Constr. rmsd 3.16365e-06 DD step 17349999 vol min/aver 0.309 load imb.: force 7.8% pme mesh/force 1.224 Step Time 17350000 34700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.00617e+03 2.39917e+04 1.64874e+04 1.62660e+02 2.72261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29646e+04 -1.97714e+03 -1.50233e+05 5.65347e+02 -1.37239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48816e+04 -8.23576e+04 4.70953e+05 3.02149e+02 -1.92155e+01 Constr. rmsd 3.26011e-06 DD step 17354999 vol min/aver 0.330 load imb.: force 8.4% pme mesh/force 1.228 Step Time 17355000 34710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47829e+03 2.38644e+04 1.68386e+04 1.74825e+02 2.67871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32052e+04 -1.73693e+03 -1.49049e+05 5.84530e+02 -1.35371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49613e+04 -8.04100e+04 4.71231e+05 3.02587e+02 -3.71344e+01 Constr. rmsd 3.25216e-06 DD step 17359999 vol min/aver 0.311 load imb.: force 4.7% pme mesh/force 1.205 Step Time 17360000 34720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15432e+03 2.41906e+04 1.69032e+04 1.74636e+02 2.91748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33205e+04 -2.14789e+03 -1.49435e+05 5.97127e+02 -1.35966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42559e+04 -8.17105e+04 4.71549e+05 2.98704e+02 2.29832e+02 Constr. rmsd 3.15988e-06 DD step 17364999 vol min/aver 0.354 load imb.: force 8.0% pme mesh/force 1.215 Step Time 17365000 34730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55940e+03 2.39758e+04 1.70439e+04 1.54488e+02 2.73617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32939e+04 -3.19292e+03 -1.47715e+05 5.42540e+02 -1.35190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53392e+04 -7.98505e+04 4.71810e+05 3.04668e+02 -9.12242e+02 Constr. rmsd 3.17979e-06 DD step 17369999 vol min/aver 0.322 load imb.: force 7.5% pme mesh/force 1.221 Step Time 17370000 34740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23799e+03 2.36499e+04 1.70056e+04 1.39750e+02 2.84252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33026e+04 -2.28770e+03 -1.48501e+05 5.94466e+02 -1.35621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57932e+04 -7.98275e+04 4.71803e+05 3.07168e+02 -6.10509e+01 Constr. rmsd 3.16480e-06 DD step 17374999 vol min/aver 0.346 load imb.: force 8.5% pme mesh/force 1.185 Step Time 17375000 34750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43445e+03 2.37738e+04 1.69976e+04 1.64178e+02 2.85133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35924e+04 -2.12532e+03 -1.48782e+05 5.75842e+02 -1.35702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50012e+04 -8.07010e+04 4.71827e+05 3.02807e+02 -4.80916e-01 Constr. rmsd 3.13124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17379999 vol min/aver 0.331! load imb.: force 8.0% pme mesh/force 1.201 Step Time 17380000 34760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42917e+03 2.38718e+04 1.69817e+04 1.21157e+02 2.76506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34512e+04 -1.83629e+03 -1.48929e+05 5.81634e+02 -1.35466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46873e+04 -8.07789e+04 4.72151e+05 3.01079e+02 1.20459e+02 Constr. rmsd 3.10628e-06 DD step 17384999 vol min/aver 0.355 load imb.: force 5.5% pme mesh/force 1.252 Step Time 17385000 34770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48873e+03 2.39800e+04 1.68288e+04 1.49088e+02 2.78238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34251e+04 -2.99140e+03 -1.47509e+05 5.97917e+02 -1.35098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49546e+04 -8.01435e+04 4.72273e+05 3.02551e+02 -3.99856e+02 Constr. rmsd 3.07698e-06 DD step 17389999 vol min/aver 0.385 load imb.: force 4.6% pme mesh/force 1.211 Step Time 17390000 34780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60741e+03 2.40547e+04 1.69008e+04 1.60267e+02 2.79457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31624e+04 -2.51699e+03 -1.48390e+05 5.80955e+02 -1.34971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44538e+04 -8.05169e+04 4.72446e+05 2.99793e+02 -1.01236e+01 Constr. rmsd 3.21301e-06 DD step 17394999 vol min/aver 0.350 load imb.: force 7.2% pme mesh/force 1.226 Step Time 17395000 34790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46018e+03 2.39505e+04 1.68040e+04 1.67405e+02 2.82378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31945e+04 -1.61544e+03 -1.49685e+05 5.79115e+02 -1.35710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46949e+04 -8.10153e+04 4.72815e+05 3.01121e+02 1.77310e+02 Constr. rmsd 3.09530e-06 DD step 17399999 vol min/aver 0.353 load imb.: force 9.8% pme mesh/force 1.205 Step Time 17400000 34800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25891e+03 2.39192e+04 1.70380e+04 1.56106e+02 2.88054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33284e+04 -2.34950e+03 -1.48390e+05 5.78577e+02 -1.35236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51242e+04 -8.01119e+04 4.72778e+05 3.03484e+02 3.39536e+02 Constr. rmsd 3.22229e-06 DD step 17404999 vol min/aver 0.342 load imb.: force 6.6% pme mesh/force 1.235 Step Time 17405000 34810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40714e+03 2.43662e+04 1.71712e+04 1.34214e+02 2.78272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33557e+04 -2.26499e+03 -1.48312e+05 5.73881e+02 -1.34497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55317e+04 -7.89655e+04 4.73078e+05 3.05728e+02 -3.33779e+02 Constr. rmsd 3.23245e-06 DD step 17409999 vol min/aver 0.310 load imb.: force 7.6% pme mesh/force 1.276 Step Time 17410000 34820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38405e+03 2.41184e+04 1.69367e+04 1.39575e+02 2.98717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31845e+04 -2.37941e+03 -1.48322e+05 5.71599e+02 -1.34749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51402e+04 -7.96085e+04 4.73291e+05 3.03572e+02 5.38463e+02 Constr. rmsd 3.26677e-06 DD step 17414999 vol min/aver 0.362 load imb.: force 4.4% pme mesh/force 1.244 Step Time 17415000 34830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24469e+03 2.34170e+04 1.67624e+04 1.72075e+02 2.89222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28939e+04 -2.40575e+03 -1.49649e+05 5.82263e+02 -1.36878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46531e+04 -8.22246e+04 4.73268e+05 3.00890e+02 -6.73199e+01 Constr. rmsd 3.30834e-06 DD step 17419999 vol min/aver 0.325 load imb.: force 6.1% pme mesh/force 1.225 Step Time 17420000 34840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47137e+03 2.40639e+04 1.71429e+04 1.40794e+02 2.89527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36666e+04 -2.11549e+03 -1.48531e+05 5.99859e+02 -1.34999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60592e+04 -7.89395e+04 4.73478e+05 3.08632e+02 -2.91427e+02 Constr. rmsd 3.19768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17424999 vol min/aver 0.307! load imb.: force 9.2% pme mesh/force 1.188 Step Time 17425000 34850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43615e+03 2.41482e+04 1.67126e+04 1.86322e+02 2.87941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33674e+04 -2.45387e+03 -1.47379e+05 5.68936e+02 -1.34268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47306e+04 -7.95376e+04 4.73427e+05 3.01317e+02 -1.94022e+02 Constr. rmsd 3.09926e-06 DD step 17429999 vol min/aver 0.323 load imb.: force 8.2% pme mesh/force 1.242 Step Time 17430000 34860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46432e+03 2.41860e+04 1.67778e+04 1.77818e+02 2.88580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34743e+04 -3.04314e+03 -1.47260e+05 5.81897e+02 -1.34704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58266e+04 -7.88775e+04 4.73765e+05 3.07351e+02 2.83938e+02 Constr. rmsd 3.31564e-06 DD step 17434999 vol min/aver 0.309 load imb.: force 6.6% pme mesh/force 1.178 Step Time 17435000 34870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46179e+03 2.41823e+04 1.68418e+04 1.68301e+02 2.94659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34401e+04 -2.55849e+03 -1.47763e+05 6.18868e+02 -1.34542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54120e+04 -7.91301e+04 4.73807e+05 3.05069e+02 1.88014e+02 Constr. rmsd 3.27185e-06 DD step 17439999 vol min/aver 0.328 load imb.: force 9.8% pme mesh/force 1.228 Step Time 17440000 34880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33346e+03 2.42234e+04 1.70006e+04 1.87465e+02 2.89993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34083e+04 -2.43329e+03 -1.48025e+05 5.77520e+02 -1.34644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51392e+04 -7.95047e+04 4.73925e+05 3.03567e+02 -1.15047e+02 Constr. rmsd 3.14317e-06 DD step 17444999 vol min/aver 0.334 load imb.: force 5.3% pme mesh/force 1.192 Step Time 17445000 34890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28997e+03 2.37452e+04 1.69429e+04 1.97036e+02 2.90248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30912e+04 -2.57588e+03 -1.49198e+05 5.82316e+02 -1.36205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48565e+04 -8.13487e+04 4.74275e+05 3.02011e+02 -3.14086e+02 Constr. rmsd 3.16966e-06 DD step 17449999 vol min/aver 0.426 load imb.: force 6.0% pme mesh/force 1.207 Step Time 17450000 34900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28737e+03 2.34349e+04 1.68927e+04 1.60613e+02 2.87274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34866e+04 -2.70813e+03 -1.49336e+05 5.67823e+02 -1.37315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49854e+04 -8.23296e+04 4.74610e+05 3.02720e+02 1.48242e+02 Constr. rmsd 3.01406e-06 DD step 17454999 vol min/aver 0.333 load imb.: force 7.9% pme mesh/force 1.196 Step Time 17455000 34910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39338e+03 2.43557e+04 1.70642e+04 1.71201e+02 2.79724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35581e+04 -2.65209e+03 -1.47965e+05 6.17566e+02 -1.34776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52366e+04 -7.95392e+04 4.74537e+05 3.04103e+02 -3.89617e+01 Constr. rmsd 3.17176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17459999 vol min/aver 0.306! load imb.: force 8.6% pme mesh/force 1.141 Step Time 17460000 34920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55622e+03 2.36042e+04 1.68311e+04 1.81982e+02 2.70744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30265e+04 -2.09446e+03 -1.49405e+05 5.66825e+02 -1.36078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43234e+04 -8.17548e+04 4.74727e+05 2.99075e+02 -5.86593e+02 Constr. rmsd 3.19110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17464999 vol min/aver 0.304! load imb.: force 6.6% pme mesh/force 1.151 Step Time 17465000 34930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20190e+03 2.37340e+04 1.67475e+04 1.93847e+02 2.91393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29687e+04 -2.44763e+03 -1.49139e+05 5.45927e+02 -1.36218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41234e+04 -8.20949e+04 4.75147e+05 2.97975e+02 4.03576e+02 Constr. rmsd 3.27990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17469999 vol min/aver 0.344! load imb.: force 5.2% pme mesh/force 1.221 Step Time 17470000 34940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53657e+03 2.41279e+04 1.67775e+04 1.58389e+02 2.73436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34019e+04 -1.91519e+03 -1.49987e+05 5.92362e+02 -1.36377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39701e+04 -8.24069e+04 4.75124e+05 2.97131e+02 3.62058e+01 Constr. rmsd 3.09991e-06 DD step 17474999 vol min/aver 0.326 load imb.: force 7.8% pme mesh/force 1.256 Step Time 17475000 34950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32592e+03 2.42150e+04 1.66724e+04 1.91164e+02 2.87180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33454e+04 -2.60325e+03 -1.48457e+05 5.75243e+02 -1.35554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46514e+04 -8.09026e+04 4.75297e+05 3.00881e+02 -5.28568e+01 Constr. rmsd 3.20295e-06 DD step 17479999 vol min/aver 0.441 load imb.: force 5.0% pme mesh/force 1.228 Step Time 17480000 34960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57230e+03 2.43627e+04 1.67751e+04 1.83788e+02 2.83777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36848e+04 -2.48689e+03 -1.48215e+05 5.51975e+02 -1.35103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58019e+04 -7.93015e+04 4.75598e+05 3.07215e+02 3.14995e+02 Constr. rmsd 3.16401e-06 DD step 17484999 vol min/aver 0.341 load imb.: force 18.0% pme mesh/force 1.205 Step Time 17485000 34970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54033e+03 2.36764e+04 1.69529e+04 1.57893e+02 2.77586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35283e+04 -3.23764e+03 -1.48365e+05 6.06442e+02 -1.36421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54748e+04 -8.09466e+04 4.75591e+05 3.05415e+02 -4.32973e+02 Constr. rmsd 3.33529e-06 DD step 17489999 vol min/aver 0.339 load imb.: force 7.9% pme mesh/force 1.217 Step Time 17490000 34980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29988e+03 2.39959e+04 1.69240e+04 1.62890e+02 2.76711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35898e+04 -2.40923e+03 -1.48512e+05 5.53476e+02 -1.35808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50829e+04 -8.07250e+04 4.75802e+05 3.03257e+02 -4.68410e+01 Constr. rmsd 3.23398e-06 DD step 17494999 vol min/aver 0.358 load imb.: force 5.8% pme mesh/force 1.185 Step Time 17495000 34990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26554e+03 2.40709e+04 1.69611e+04 1.36701e+02 2.84884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31240e+04 -2.66260e+03 -1.48943e+05 5.76392e+02 -1.35870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47540e+04 -8.11158e+04 4.75847e+05 3.01446e+02 3.09743e+02 Constr. rmsd 3.04307e-06 DD step 17499999 vol min/aver 0.338 load imb.: force 5.1% pme mesh/force 1.250 Step Time 17500000 35000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51743e+03 2.41859e+04 1.68133e+04 1.55102e+02 2.86345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37051e+04 -1.85336e+03 -1.49160e+05 5.91619e+02 -1.35592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41780e+04 -8.14135e+04 4.75991e+05 2.98275e+02 -1.95925e+02 Constr. rmsd 3.11516e-06 DD step 17504999 vol min/aver 0.349 load imb.: force 8.8% pme mesh/force 1.232 Step Time 17505000 35010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21594e+03 2.37342e+04 1.66909e+04 1.44549e+02 2.81506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34739e+04 -2.73547e+03 -1.48248e+05 5.70865e+02 -1.36285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50278e+04 -8.12576e+04 4.76060e+05 3.02954e+02 -4.91318e+00 Constr. rmsd 3.29621e-06 DD step 17509999 vol min/aver 0.320 load imb.: force 7.7% pme mesh/force 1.247 Step Time 17510000 35020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28451e+03 2.41897e+04 1.69735e+04 1.67763e+02 2.79270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34845e+04 -3.36394e+03 -1.48075e+05 5.98042e+02 -1.35917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51113e+04 -8.08059e+04 4.76292e+05 3.03413e+02 -5.22623e+02 Constr. rmsd 3.20443e-06 DD step 17514999 vol min/aver 0.371 load imb.: force 5.8% pme mesh/force 1.271 Step Time 17515000 35030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32822e+03 2.39879e+04 1.69672e+04 2.15370e+02 2.87030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36237e+04 -2.89791e+03 -1.48055e+05 5.90500e+02 -1.35617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53493e+04 -8.02681e+04 4.76329e+05 3.04724e+02 -4.37210e+01 Constr. rmsd 3.19651e-06 DD step 17519999 vol min/aver 0.345 load imb.: force 7.0% pme mesh/force 1.285 Step Time 17520000 35040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52165e+03 2.39621e+04 1.70452e+04 1.29999e+02 2.84182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34807e+04 -2.94007e+03 -1.48244e+05 6.03400e+02 -1.35561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48013e+04 -8.07597e+04 4.76543e+05 3.01707e+02 -1.74492e+02 Constr. rmsd 3.23440e-06 DD step 17524999 vol min/aver 0.348 load imb.: force 8.7% pme mesh/force 1.263 Step Time 17525000 35050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52947e+03 2.45028e+04 1.69744e+04 1.66603e+02 2.84928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41254e+04 -2.21913e+03 -1.47447e+05 5.68726e+02 -1.34200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47043e+04 -7.94961e+04 4.76655e+05 3.01172e+02 3.94252e+02 Constr. rmsd 3.25174e-06 DD step 17529999 vol min/aver 0.368 load imb.: force 6.1% pme mesh/force 1.256 Step Time 17530000 35060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51893e+03 2.40742e+04 1.67522e+04 1.48196e+02 2.83250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34468e+04 -2.29007e+03 -1.48569e+05 5.65560e+02 -1.35414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55959e+04 -7.98181e+04 4.76884e+05 3.06081e+02 -6.78192e+01 Constr. rmsd 3.16252e-06 DD step 17534999 vol min/aver 0.409 load imb.: force 4.9% pme mesh/force 1.228 Step Time 17535000 35070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23926e+03 2.42278e+04 1.69025e+04 1.88606e+02 2.86438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37629e+04 -2.60644e+03 -1.48338e+05 5.42000e+02 -1.35743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49253e+04 -8.08180e+04 4.77128e+05 3.02389e+02 3.66090e+02 Constr. rmsd 3.12743e-06 DD step 17539999 vol min/aver 0.373 load imb.: force 5.8% pme mesh/force 1.239 Step Time 17540000 35080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31892e+03 2.39121e+04 1.69533e+04 1.89423e+02 2.77128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38241e+04 -2.10129e+03 -1.48780e+05 5.64219e+02 -1.35996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52569e+04 -8.07389e+04 4.76965e+05 3.04215e+02 -3.32211e+02 Constr. rmsd 3.37167e-06 DD step 17544999 vol min/aver 0.479 load imb.: force 7.5% pme mesh/force 1.244 Step Time 17545000 35090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41562e+03 2.38448e+04 1.70016e+04 1.41776e+02 2.76285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36530e+04 -2.39893e+03 -1.49100e+05 5.64504e+02 -1.36421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47652e+04 -8.16553e+04 4.77399e+05 3.01508e+02 -3.37860e+01 Constr. rmsd 3.34349e-06 DD step 17549999 vol min/aver 0.362 load imb.: force 6.2% pme mesh/force 1.193 Step Time 17550000 35100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35143e+03 2.38683e+04 1.68937e+04 1.62571e+02 2.80942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36603e+04 -3.06332e+03 -1.47936e+05 5.63452e+02 -1.36010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55103e+04 -8.05002e+04 4.77464e+05 3.05610e+02 -2.43346e+02 Constr. rmsd 3.18766e-06 DD step 17554999 vol min/aver 0.398 load imb.: force 5.6% pme mesh/force 1.187 Step Time 17555000 35110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36062e+03 2.42047e+04 1.69704e+04 1.79847e+02 2.69872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41648e+04 -1.88791e+03 -1.48749e+05 5.57032e+02 -1.35831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50757e+04 -8.07552e+04 4.77584e+05 3.03217e+02 1.81747e+02 Constr. rmsd 3.21882e-06 DD step 17559999 vol min/aver 0.341 load imb.: force 7.6% pme mesh/force 1.186 Step Time 17560000 35120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44335e+03 2.44874e+04 1.68570e+04 1.51199e+02 2.81559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41723e+04 -2.47933e+03 -1.47474e+05 5.82935e+02 -1.34788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56496e+04 -7.91381e+04 4.77811e+05 3.06377e+02 3.53911e+01 Constr. rmsd 3.11865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17564999 vol min/aver 0.356! load imb.: force 6.4% pme mesh/force 1.203 Step Time 17565000 35130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31293e+03 2.42151e+04 1.69532e+04 1.52881e+02 2.81051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37336e+04 -1.79152e+03 -1.49151e+05 5.79935e+02 -1.35651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48625e+04 -8.07888e+04 4.77701e+05 3.02043e+02 2.30097e+02 Constr. rmsd 3.10123e-06 DD step 17569999 vol min/aver 0.340 load imb.: force 7.3% pme mesh/force 1.279 Step Time 17570000 35140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37867e+03 2.37097e+04 1.69479e+04 1.36905e+02 2.77512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43205e+04 -2.55031e+03 -1.47497e+05 5.78752e+02 -1.35841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48445e+04 -8.09962e+04 4.77794e+05 3.01944e+02 -1.12872e+02 Constr. rmsd 3.09411e-06 DD step 17574999 vol min/aver 0.313 load imb.: force 5.3% pme mesh/force 1.264 Step Time 17575000 35150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55459e+03 2.41032e+04 1.70745e+04 1.80767e+02 2.76251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42257e+04 -2.33502e+03 -1.47599e+05 5.76978e+02 -1.34907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54338e+04 -7.94733e+04 4.78139e+05 3.05189e+02 -6.18325e+02 Constr. rmsd 3.14080e-06 DD step 17579999 vol min/aver 0.309 load imb.: force 6.6% pme mesh/force 1.253 Step Time 17580000 35160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35700e+03 2.41572e+04 1.68358e+04 1.55551e+02 2.85340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40634e+04 -2.54995e+03 -1.47536e+05 6.14971e+02 -1.35176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51209e+04 -8.00549e+04 4.78376e+05 3.03466e+02 1.87719e+01 Constr. rmsd 3.20560e-06 DD step 17584999 vol min/aver 0.314 load imb.: force 6.6% pme mesh/force 1.234 Step Time 17585000 35170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28473e+03 2.39212e+04 1.68496e+04 1.66828e+02 2.86584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38194e+04 -2.03157e+03 -1.49449e+05 5.70479e+02 -1.36642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53565e+04 -8.12850e+04 4.78550e+05 3.04763e+02 6.44068e+02 Constr. rmsd 3.13191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17589999 vol min/aver 0.325! load imb.: force 5.8% pme mesh/force 1.196 Step Time 17590000 35180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38207e+03 2.41258e+04 1.69889e+04 1.59235e+02 2.84390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39666e+04 -1.94536e+03 -1.48673e+05 5.47389e+02 -1.35538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51626e+04 -8.03753e+04 4.78772e+05 3.03696e+02 9.71553e+01 Constr. rmsd 3.20095e-06 DD step 17594999 vol min/aver 0.361 load imb.: force 5.1% pme mesh/force 1.227 Step Time 17595000 35190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41118e+03 2.41147e+04 1.69844e+04 1.78789e+02 2.77575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38308e+04 -1.94096e+03 -1.49026e+05 5.58476e+02 -1.35774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57436e+04 -8.00306e+04 4.78734e+05 3.06895e+02 1.63724e+02 Constr. rmsd 3.24069e-06 DD step 17599999 vol min/aver 0.350 load imb.: force 8.0% pme mesh/force 1.211 Step Time 17600000 35200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42716e+03 2.44971e+04 1.71235e+04 1.45820e+02 2.75655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41662e+04 -2.18445e+03 -1.48228e+05 6.02441e+02 -1.35026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50238e+04 -8.00018e+04 4.78905e+05 3.02931e+02 -1.31870e+02 Constr. rmsd 3.12156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17604999 vol min/aver 0.361! load imb.: force 7.3% pme mesh/force 1.228 Step Time 17605000 35210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56092e+03 2.38386e+04 1.71117e+04 1.48377e+02 2.80887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36665e+04 -2.48193e+03 -1.48683e+05 5.84910e+02 -1.35778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46453e+04 -8.11330e+04 4.79341e+05 3.00848e+02 3.38247e+02 Constr. rmsd 3.06639e-06 DD step 17609999 vol min/aver 0.332 load imb.: force 7.2% pme mesh/force 1.186 Step Time 17610000 35220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25155e+03 2.40226e+04 1.70488e+04 1.96671e+02 2.87466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40684e+04 -2.47907e+03 -1.47581e+05 5.65164e+02 -1.35169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49036e+04 -8.02658e+04 4.79346e+05 3.02270e+02 2.16552e+02 Constr. rmsd 3.27018e-06 Writing checkpoint, step 17611700 at Tue Mar 7 23:27:19 2023 DD step 17614999 vol min/aver 0.332 load imb.: force 4.8% pme mesh/force 1.208 Step Time 17615000 35230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35133e+03 2.37965e+04 1.71200e+04 1.42943e+02 2.87552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40581e+04 -2.85847e+03 -1.47346e+05 5.60240e+02 -1.35416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53378e+04 -8.00782e+04 4.79589e+05 3.04660e+02 4.46523e+02 Constr. rmsd 3.15697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17619999 vol min/aver 0.316! load imb.: force 7.4% pme mesh/force 1.186 Step Time 17620000 35240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31543e+03 2.44339e+04 1.70385e+04 1.75148e+02 2.87585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43490e+04 -2.91720e+03 -1.46912e+05 6.40709e+02 -1.34699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51923e+04 -7.95063e+04 4.79781e+05 3.03859e+02 2.08805e+02 Constr. rmsd 3.18170e-06 DD step 17624999 vol min/aver 0.325 load imb.: force 4.7% pme mesh/force 1.222 Step Time 17625000 35250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15661e+03 2.41906e+04 1.69094e+04 1.67391e+02 2.77645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39387e+04 -2.03952e+03 -1.47529e+05 5.88216e+02 -1.34719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53254e+04 -7.93935e+04 4.79834e+05 3.04592e+02 5.27991e+02 Constr. rmsd 3.30595e-06 DD step 17629999 vol min/aver 0.323 load imb.: force 6.1% pme mesh/force 1.244 Step Time 17630000 35260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35028e+03 2.39214e+04 1.69953e+04 1.71059e+02 2.80802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40139e+04 -3.24010e+03 -1.47491e+05 5.46434e+02 -1.35952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44293e+04 -8.15231e+04 4.80162e+05 2.99658e+02 -6.75398e+01 Constr. rmsd 3.19089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17634999 vol min/aver 0.320! load imb.: force 6.5% pme mesh/force 1.249 Step Time 17635000 35270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43287e+03 2.39134e+04 1.67865e+04 1.89710e+02 2.90446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35936e+04 -2.90176e+03 -1.48121e+05 5.65596e+02 -1.35824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54378e+04 -8.03863e+04 4.80210e+05 3.05211e+02 2.22032e+02 Constr. rmsd 3.14344e-06 DD step 17639999 vol min/aver 0.319 load imb.: force 6.4% pme mesh/force 1.231 Step Time 17640000 35280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40506e+03 2.43628e+04 1.68654e+04 1.47261e+02 2.74850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37518e+04 -2.98107e+03 -1.48444e+05 5.90153e+02 -1.36058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46100e+04 -8.14478e+04 4.80304e+05 3.00653e+02 -2.81962e+02 Constr. rmsd 3.02673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17644999 vol min/aver 0.294! load imb.: force 6.0% pme mesh/force 1.212 Step Time 17645000 35290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34217e+03 2.37117e+04 1.68819e+04 1.65898e+02 2.81909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37246e+04 -2.35641e+03 -1.49147e+05 5.64798e+02 -1.36743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56744e+04 -8.10683e+04 4.80466e+05 3.06513e+02 2.47825e+01 Constr. rmsd 3.27919e-06 DD step 17649999 vol min/aver 0.311 load imb.: force 7.7% pme mesh/force 1.181 Step Time 17650000 35300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30760e+03 2.39894e+04 1.69102e+04 1.56324e+02 2.84522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34996e+04 -2.26777e+03 -1.48402e+05 5.83645e+02 -1.35377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51274e+04 -8.02492e+04 4.80616e+05 3.03502e+02 -1.17414e+02 Constr. rmsd 3.07863e-06 DD step 17654999 vol min/aver 0.313 load imb.: force 5.8% pme mesh/force 1.230 Step Time 17655000 35310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48256e+03 2.38812e+04 1.68007e+04 1.53947e+02 2.77563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37079e+04 -2.32297e+03 -1.48525e+05 5.86764e+02 -1.35875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46836e+04 -8.11917e+04 4.80694e+05 3.01059e+02 9.74623e+01 Constr. rmsd 3.03662e-06 DD step 17659999 vol min/aver 0.333 load imb.: force 7.8% pme mesh/force 1.168 Step Time 17660000 35320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52283e+03 2.46349e+04 1.71559e+04 1.85007e+02 2.80754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36115e+04 -2.14014e+03 -1.48454e+05 5.79787e+02 -1.34319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50277e+04 -7.92916e+04 4.80842e+05 3.02953e+02 -1.54503e+02 Constr. rmsd 3.06350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17664999 vol min/aver 0.306! load imb.: force 7.7% pme mesh/force 1.162 Step Time 17665000 35330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39208e+03 2.41753e+04 1.68658e+04 2.00253e+02 2.77619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37305e+04 -2.82412e+03 -1.48542e+05 5.32236e+02 -1.36155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47449e+04 -8.14096e+04 4.81164e+05 3.01396e+02 -1.79810e+02 Constr. rmsd 3.22255e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17669999 vol min/aver 0.319! load imb.: force 7.8% pme mesh/force 1.221 Step Time 17670000 35340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46606e+03 2.41780e+04 1.69168e+04 1.39396e+02 2.79432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37076e+04 -1.60405e+03 -1.49178e+05 6.16120e+02 -1.35379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50713e+04 -8.03076e+04 4.81174e+05 3.03193e+02 3.13341e+02 Constr. rmsd 3.22720e-06 DD step 17674999 vol min/aver 0.310 load imb.: force 6.4% pme mesh/force 1.201 Step Time 17675000 35350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39408e+03 2.36401e+04 1.68219e+04 1.82181e+02 2.80336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36901e+04 -1.98966e+03 -1.48621e+05 5.80963e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50065e+04 -8.08721e+04 4.81282e+05 3.02836e+02 -1.50445e+01 Constr. rmsd 3.05993e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17679999 vol min/aver 0.319! load imb.: force 5.7% pme mesh/force 1.183 Step Time 17680000 35360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50793e+03 2.42352e+04 1.70598e+04 1.49579e+02 2.78541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40684e+04 -2.73783e+03 -1.47212e+05 5.65042e+02 -1.34715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49988e+04 -7.97160e+04 4.81688e+05 3.02794e+02 1.83267e+02 Constr. rmsd 3.15240e-06 DD step 17684999 vol min/aver 0.316 load imb.: force 7.0% pme mesh/force 1.190 Step Time 17685000 35370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41071e+03 2.40018e+04 1.70052e+04 1.46098e+02 2.78613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40521e+04 -1.94905e+03 -1.48494e+05 5.61121e+02 -1.35584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49549e+04 -8.06293e+04 4.81680e+05 3.02552e+02 2.28545e+02 Constr. rmsd 3.08805e-06 DD step 17689999 vol min/aver 0.314 load imb.: force 5.1% pme mesh/force 1.209 Step Time 17690000 35380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33137e+03 2.36896e+04 1.69806e+04 1.67455e+02 2.84633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38127e+04 -2.52320e+03 -1.48385e+05 5.64491e+02 -1.36141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45796e+04 -8.15615e+04 4.81867e+05 3.00486e+02 6.27486e+01 Constr. rmsd 3.18396e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17694999 vol min/aver 0.314! load imb.: force 7.1% pme mesh/force 1.232 Step Time 17695000 35390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50017e+03 2.40590e+04 1.66729e+04 1.58922e+02 2.75652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39548e+04 -2.49068e+03 -1.47978e+05 5.25829e+02 -1.35750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51364e+04 -8.06133e+04 4.82024e+05 3.03552e+02 -1.68620e+02 Constr. rmsd 3.21808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17699999 vol min/aver 0.299! load imb.: force 7.6% pme mesh/force 1.188 Step Time 17700000 35400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55941e+03 2.40540e+04 1.67849e+04 1.92589e+02 2.77146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42235e+04 -2.04650e+03 -1.48528e+05 5.66153e+02 -1.35869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47519e+04 -8.11172e+04 4.82006e+05 3.01435e+02 -5.06083e+00 Constr. rmsd 3.17194e-06 DD step 17704999 vol min/aver 0.334 load imb.: force 5.4% pme mesh/force 1.214 Step Time 17705000 35410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27620e+03 2.41377e+04 1.68922e+04 1.93693e+02 2.83829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38902e+04 -2.06320e+03 -1.49131e+05 5.42182e+02 -1.36204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46488e+04 -8.15552e+04 4.82501e+05 3.00867e+02 4.44309e+02 Constr. rmsd 3.15081e-06 DD step 17709999 vol min/aver 0.348 load imb.: force 7.8% pme mesh/force 1.209 Step Time 17710000 35420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31274e+03 2.41039e+04 1.68290e+04 1.63501e+02 2.83340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35106e+04 -2.49916e+03 -1.48459e+05 5.53645e+02 -1.35672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50228e+04 -8.06497e+04 4.82701e+05 3.02926e+02 2.88314e+02 Constr. rmsd 3.24297e-06 DD step 17714999 vol min/aver 0.337 load imb.: force 8.2% pme mesh/force 1.272 Step Time 17715000 35430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35853e+03 2.43687e+04 1.70769e+04 1.86220e+02 2.73412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37544e+04 -2.43958e+03 -1.47516e+05 5.75933e+02 -1.34410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52875e+04 -7.91225e+04 4.82496e+05 3.04383e+02 -2.46421e+02 Constr. rmsd 3.28023e-06 DD step 17719999 vol min/aver 0.341 load imb.: force 6.6% pme mesh/force 1.222 Step Time 17720000 35440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32366e+03 2.43721e+04 1.70140e+04 1.59455e+02 2.90545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35122e+04 -2.84983e+03 -1.47835e+05 5.85114e+02 -1.34838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53393e+04 -7.94984e+04 4.82843e+05 3.04669e+02 1.64499e+02 Constr. rmsd 3.32215e-06 DD step 17724999 vol min/aver 0.376 load imb.: force 8.2% pme mesh/force 1.231 Step Time 17725000 35450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23336e+03 2.41053e+04 1.69417e+04 1.79392e+02 2.81618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34836e+04 -2.31321e+03 -1.48746e+05 5.29957e+02 -1.35737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52576e+04 -8.04793e+04 4.82810e+05 3.04218e+02 -1.24390e+02 Constr. rmsd 3.30377e-06 DD step 17729999 vol min/aver 0.386 load imb.: force 9.9% pme mesh/force 1.200 Step Time 17730000 35460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32935e+03 2.41541e+04 1.69903e+04 1.58671e+02 2.78079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38043e+04 -2.05500e+03 -1.48870e+05 5.74004e+02 -1.35742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51660e+04 -8.05761e+04 4.83180e+05 3.03714e+02 -3.45774e+02 Constr. rmsd 3.05453e-06 DD step 17734999 vol min/aver 0.345 load imb.: force 6.9% pme mesh/force 1.175 Step Time 17735000 35470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40600e+03 2.41611e+04 1.70349e+04 1.86769e+02 2.75694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39268e+04 -2.01762e+03 -1.48601e+05 5.56263e+02 -1.35444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44625e+04 -8.09811e+04 4.83153e+05 2.99841e+02 8.13918e+01 Constr. rmsd 3.07512e-06 DD step 17739999 vol min/aver 0.360 load imb.: force 6.3% pme mesh/force 1.241 Step Time 17740000 35480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43372e+03 2.43267e+04 1.70311e+04 1.47865e+02 2.85936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40421e+04 -3.20568e+03 -1.46934e+05 5.70771e+02 -1.34812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48590e+04 -7.99532e+04 4.83293e+05 3.02024e+02 -1.45716e+02 Constr. rmsd 3.03387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17744999 vol min/aver 0.314! load imb.: force 5.2% pme mesh/force 1.243 Step Time 17745000 35490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38422e+03 2.43319e+04 1.70552e+04 1.44207e+02 2.80819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39652e+04 -2.74979e+03 -1.47764e+05 5.67616e+02 -1.35187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50664e+04 -8.01210e+04 4.83699e+05 3.03166e+02 -1.86297e+02 Constr. rmsd 3.19455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17749999 vol min/aver 0.303! load imb.: force 7.4% pme mesh/force 1.230 Step Time 17750000 35500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23608e+03 2.40979e+04 1.70483e+04 1.87631e+02 2.83065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38411e+04 -2.35289e+03 -1.48392e+05 5.51910e+02 -1.35634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47167e+04 -8.09172e+04 4.83657e+05 3.01241e+02 3.66517e+02 Constr. rmsd 3.13763e-06 DD step 17754999 vol min/aver 0.294 load imb.: force 9.5% pme mesh/force 1.198 Step Time 17755000 35510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35257e+03 2.43029e+04 1.68781e+04 1.94768e+02 2.73713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36470e+04 -2.20222e+03 -1.48957e+05 5.78507e+02 -1.35763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50251e+04 -8.07375e+04 4.83956e+05 3.02939e+02 -3.06883e+02 Constr. rmsd 3.16094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17759999 vol min/aver 0.289! load imb.: force 11.2% pme mesh/force 1.188 Step Time 17760000 35520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31160e+03 2.38672e+04 1.68064e+04 1.50499e+02 2.89616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40217e+04 -2.14593e+03 -1.48578e+05 5.58026e+02 -1.36155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59786e+04 -8.01767e+04 4.84026e+05 3.08188e+02 4.45601e+02 Constr. rmsd 3.39638e-06 DD step 17764999 vol min/aver 0.301 load imb.: force 8.4% pme mesh/force 1.254 Step Time 17765000 35530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33953e+03 2.41667e+04 1.69143e+04 1.60516e+02 2.80157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40965e+04 -2.38105e+03 -1.48459e+05 5.73731e+02 -1.35980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50405e+04 -8.09399e+04 4.84258e+05 3.03023e+02 -5.31159e+01 Constr. rmsd 3.11573e-06 DD step 17769999 vol min/aver 0.329 load imb.: force 5.9% pme mesh/force 1.208 Step Time 17770000 35540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32641e+03 2.41888e+04 1.68511e+04 1.23933e+02 2.79759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38821e+04 -2.07233e+03 -1.49038e+05 5.73507e+02 -1.36131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54145e+04 -8.07166e+04 4.84357e+05 3.05083e+02 1.11496e+01 Constr. rmsd 2.98903e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17774999 vol min/aver 0.304! load imb.: force 7.3% pme mesh/force 1.258 Step Time 17775000 35550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33865e+03 2.40554e+04 1.69863e+04 1.60877e+02 2.77560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37684e+04 -2.65842e+03 -1.47355e+05 5.97033e+02 -1.34868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56596e+04 -7.92082e+04 4.84441e+05 3.06432e+02 -4.74263e+01 Constr. rmsd 3.50011e-06 DD step 17779999 vol min/aver 0.308 load imb.: force 7.6% pme mesh/force 1.185 Step Time 17780000 35560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37498e+03 2.36905e+04 1.69458e+04 1.64697e+02 2.91228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38724e+04 -1.83189e+03 -1.49346e+05 5.75106e+02 -1.36387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54778e+04 -8.09095e+04 4.84672e+05 3.05431e+02 3.39830e+02 Constr. rmsd 3.09612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17784999 vol min/aver 0.291! load imb.: force 7.9% pme mesh/force 1.202 Step Time 17785000 35570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39403e+03 2.41451e+04 1.68056e+04 1.53320e+02 2.82086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37760e+04 -2.03011e+03 -1.48643e+05 5.36978e+02 -1.35594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53057e+04 -8.02879e+04 4.84721e+05 3.04484e+02 4.30795e+02 Constr. rmsd 3.12825e-06 DD step 17789999 vol min/aver 0.316 load imb.: force 9.2% pme mesh/force 1.224 Step Time 17790000 35580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29056e+03 2.40304e+04 1.68934e+04 1.48082e+02 2.76064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36727e+04 -2.11030e+03 -1.48312e+05 5.85553e+02 -1.35386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48622e+04 -8.05241e+04 4.84668e+05 3.02042e+02 -1.84624e+02 Constr. rmsd 3.18137e-06 DD step 17794999 vol min/aver 0.330 load imb.: force 4.7% pme mesh/force 1.213 Step Time 17795000 35590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36598e+03 2.43594e+04 1.69359e+04 2.12974e+02 2.75230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36662e+04 -2.71081e+03 -1.48350e+05 5.81030e+02 -1.35519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61014e+04 -7.94176e+04 4.84958e+05 3.08864e+02 -2.09785e+02 Constr. rmsd 3.29232e-06 DD step 17799999 vol min/aver 0.398 load imb.: force 5.4% pme mesh/force 1.238 Step Time 17800000 35600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41978e+03 2.38096e+04 1.68209e+04 1.96848e+02 2.80528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40075e+04 -2.43769e+03 -1.48301e+05 5.48757e+02 -1.36145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45114e+04 -8.16338e+04 4.85232e+05 3.00110e+02 -1.96360e+02 Constr. rmsd 3.10041e-06 DD step 17804999 vol min/aver 0.359 load imb.: force 6.4% pme mesh/force 1.238 Step Time 17805000 35610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39226e+03 2.39904e+04 1.68748e+04 2.02846e+02 2.82223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37624e+04 -2.30414e+03 -1.48595e+05 6.16279e+02 -1.35763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51968e+04 -8.05658e+04 4.85445e+05 3.03884e+02 -4.20299e+01 Constr. rmsd 3.11467e-06 DD step 17809999 vol min/aver 0.327 load imb.: force 21.5% pme mesh/force 0.977 Step Time 17810000 35620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37031e+03 2.40709e+04 1.70876e+04 1.71767e+02 2.84182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37835e+04 -2.75636e+03 -1.47947e+05 5.91042e+02 -1.35354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49138e+04 -8.04398e+04 4.85525e+05 3.02326e+02 8.65328e+01 Constr. rmsd 3.01628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17814999 vol min/aver 0.297! load imb.: force 5.7% pme mesh/force 1.228 Step Time 17815000 35630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31120e+03 2.39227e+04 1.70351e+04 1.82815e+02 2.89219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34368e+04 -2.18763e+03 -1.48625e+05 6.11331e+02 -1.35294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52068e+04 -8.00877e+04 4.85754e+05 3.03939e+02 -2.48198e+01 Constr. rmsd 3.11640e-06 DD step 17819999 vol min/aver 0.326 load imb.: force 9.4% pme mesh/force 1.232 Step Time 17820000 35640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49607e+03 2.39220e+04 1.69025e+04 1.82271e+02 2.89203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35563e+04 -2.68467e+03 -1.48486e+05 6.16667e+02 -1.35716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50436e+04 -8.06719e+04 4.86023e+05 3.03041e+02 2.57542e+02 Constr. rmsd 3.15868e-06 DD step 17824999 vol min/aver 0.327 load imb.: force 6.3% pme mesh/force 1.193 Step Time 17825000 35650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23628e+03 2.38837e+04 1.69374e+04 1.52858e+02 2.81530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33555e+04 -2.69848e+03 -1.48543e+05 5.60138e+02 -1.36012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49069e+04 -8.11047e+04 4.86217e+05 3.02288e+02 -1.90237e+02 Constr. rmsd 3.19130e-06 DD step 17829999 vol min/aver 0.325 load imb.: force 7.3% pme mesh/force 1.197 Step Time 17830000 35660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51539e+03 2.40472e+04 1.68706e+04 1.61254e+02 2.76383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35149e+04 -1.91376e+03 -1.48843e+05 5.71034e+02 -1.35342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46858e+04 -8.06566e+04 4.86169e+05 3.01071e+02 3.25260e+01 Constr. rmsd 3.16677e-06 DD step 17834999 vol min/aver 0.319 load imb.: force 8.4% pme mesh/force 1.155 Step Time 17835000 35670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34577e+03 2.43579e+04 1.68325e+04 1.43091e+02 2.80812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33582e+04 -2.70205e+03 -1.48413e+05 6.03721e+02 -1.35382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51735e+04 -8.02088e+04 4.86544e+05 3.03756e+02 -6.39227e+01 Constr. rmsd 3.27390e-06 DD step 17839999 vol min/aver 0.319 load imb.: force 11.0% pme mesh/force 1.244 Step Time 17840000 35680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45841e+03 2.41524e+04 1.68648e+04 1.77515e+02 2.73440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36412e+04 -1.93718e+03 -1.48609e+05 5.87885e+02 -1.35212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56235e+04 -7.95880e+04 4.86613e+05 3.06233e+02 -1.68247e+02 Constr. rmsd 3.32387e-06 DD step 17844999 vol min/aver 0.346 load imb.: force 6.5% pme mesh/force 1.229 Step Time 17845000 35690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44133e+03 2.41384e+04 1.68064e+04 1.77271e+02 2.78755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33539e+04 -2.39530e+03 -1.48415e+05 5.76647e+02 -1.35236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45718e+04 -8.06646e+04 4.86778e+05 3.00443e+02 -2.05617e+01 Constr. rmsd 3.23141e-06 DD step 17849999 vol min/aver 0.342 load imb.: force 4.6% pme mesh/force 1.194 Step Time 17850000 35700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28814e+03 2.38393e+04 1.70100e+04 1.48485e+02 2.83952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38891e+04 -2.42274e+03 -1.48168e+05 5.61297e+02 -1.35793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54231e+04 -8.03699e+04 4.87193e+05 3.05130e+02 -1.86802e+02 Constr. rmsd 3.15001e-06 DD step 17854999 vol min/aver 0.320 load imb.: force 5.8% pme mesh/force 1.233 Step Time 17855000 35710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32576e+03 2.38530e+04 1.69309e+04 1.64741e+02 2.85082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39283e+04 -2.47662e+03 -1.48477e+05 5.87200e+02 -1.36170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52340e+04 -8.09358e+04 4.87139e+05 3.04089e+02 4.35593e+01 Constr. rmsd 3.07228e-06 DD step 17859999 vol min/aver 0.319 load imb.: force 4.5% pme mesh/force 1.209 Step Time 17860000 35720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51744e+03 2.39003e+04 1.69715e+04 1.95222e+02 2.76645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40800e+04 -1.77263e+03 -1.48884e+05 5.49203e+02 -1.35837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50628e+04 -8.07740e+04 4.87058e+05 3.03146e+02 -1.09874e+02 Constr. rmsd 3.17090e-06 DD step 17864999 vol min/aver 0.329 load imb.: force 5.4% pme mesh/force 1.220 Step Time 17865000 35730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50277e+03 2.39642e+04 1.70101e+04 1.96426e+02 2.84172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38936e+04 -2.53217e+03 -1.48378e+05 5.61995e+02 -1.35727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47844e+04 -8.09423e+04 4.87428e+05 3.01614e+02 -6.37773e+02 Constr. rmsd 3.10776e-06 DD step 17869999 vol min/aver 0.376 load imb.: force 7.2% pme mesh/force 1.165 Step Time 17870000 35740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50796e+03 2.41974e+04 1.68107e+04 1.57224e+02 2.76727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39797e+04 -2.12734e+03 -1.48244e+05 6.03123e+02 -1.35307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53254e+04 -7.99819e+04 4.87558e+05 3.04592e+02 -1.93547e+02 Constr. rmsd 3.13864e-06 DD step 17874999 vol min/aver 0.317 load imb.: force 8.8% pme mesh/force 1.219 Step Time 17875000 35750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25386e+03 2.42059e+04 1.70507e+04 1.99143e+02 2.81050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36446e+04 -2.26285e+03 -1.48124e+05 5.60844e+02 -1.34951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51830e+04 -7.97679e+04 4.87580e+05 3.03808e+02 -1.79477e+02 Constr. rmsd 3.19321e-06 DD step 17879999 vol min/aver 0.325 load imb.: force 6.1% pme mesh/force 1.211 Step Time 17880000 35760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43364e+03 2.39801e+04 1.69231e+04 1.83705e+02 2.87149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39106e+04 -2.65849e+03 -1.47446e+05 6.06475e+02 -1.35017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54677e+04 -7.95491e+04 4.87825e+05 3.05376e+02 -1.77301e+02 Constr. rmsd 3.18013e-06 DD step 17884999 vol min/aver 0.313 load imb.: force 6.2% pme mesh/force 1.227 Step Time 17885000 35770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26454e+03 2.39124e+04 1.69554e+04 1.61862e+02 2.79482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40051e+04 -2.87911e+03 -1.47271e+05 5.46773e+02 -1.35519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46555e+04 -8.08640e+04 4.87911e+05 3.00904e+02 -7.47793e+01 Constr. rmsd 3.19315e-06 DD step 17889999 vol min/aver 0.321 load imb.: force 11.1% pme mesh/force 1.243 Step Time 17890000 35780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22226e+03 2.36863e+04 1.68516e+04 1.63836e+02 2.81782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38147e+04 -2.71958e+03 -1.48009e+05 5.31179e+02 -1.36270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45266e+04 -8.17435e+04 4.88048e+05 3.00194e+02 5.59400e+01 Constr. rmsd 3.06488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17894999 vol min/aver 0.297! load imb.: force 6.8% pme mesh/force 1.237 Step Time 17895000 35790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46076e+03 2.39203e+04 1.67191e+04 1.93036e+02 2.75386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38194e+04 -2.26696e+03 -1.47801e+05 5.45429e+02 -1.35295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53433e+04 -7.99520e+04 4.88357e+05 3.04690e+02 1.83179e+02 Constr. rmsd 3.24588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17899999 vol min/aver 0.301! load imb.: force 8.9% pme mesh/force 1.207 Step Time 17900000 35800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43680e+03 2.37966e+04 1.69881e+04 1.72858e+02 2.80608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38204e+04 -2.35495e+03 -1.48122e+05 5.66247e+02 -1.35530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54165e+04 -8.01138e+04 4.88296e+05 3.05094e+02 1.96894e+02 Constr. rmsd 3.08194e-06 DD step 17904999 vol min/aver 0.317 load imb.: force 7.5% pme mesh/force 1.199 Step Time 17905000 35810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27919e+03 2.45800e+04 1.68781e+04 1.74434e+02 2.93146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33675e+04 -2.26097e+03 -1.48027e+05 5.61988e+02 -1.34250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50599e+04 -7.91903e+04 4.88668e+05 3.03131e+02 3.93027e+02 Constr. rmsd 3.13988e-06 DD step 17909999 vol min/aver 0.323 load imb.: force 6.1% pme mesh/force 1.228 Step Time 17910000 35820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34086e+03 2.43476e+04 1.69467e+04 1.89963e+02 2.76857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36610e+04 -2.13012e+03 -1.48039e+05 5.59131e+02 -1.34677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51903e+04 -7.94866e+04 4.88683e+05 3.03848e+02 -6.14911e+01 Constr. rmsd 3.32141e-06 DD step 17914999 vol min/aver 0.305 load imb.: force 8.4% pme mesh/force 1.169 Step Time 17915000 35830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30853e+03 2.42901e+04 1.68965e+04 2.16489e+02 2.80769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37847e+04 -2.94494e+03 -1.47647e+05 5.71648e+02 -1.35285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57868e+04 -7.94984e+04 4.88936e+05 3.07132e+02 -4.46173e+02 Constr. rmsd 3.26847e-06 DD step 17919999 vol min/aver 0.329 load imb.: force 5.3% pme mesh/force 1.328 Step Time 17920000 35840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44242e+03 2.44356e+04 1.67262e+04 2.08466e+02 2.73017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37514e+04 -2.32469e+03 -1.48650e+05 5.62279e+02 -1.35621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47007e+04 -8.09198e+04 4.89209e+05 3.01153e+02 -7.75976e+01 Constr. rmsd 3.12366e-06 DD step 17924999 vol min/aver 0.349 load imb.: force 6.2% pme mesh/force 1.243 Step Time 17925000 35850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36299e+03 2.44955e+04 1.69311e+04 1.92411e+02 2.82559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38376e+04 -2.11172e+03 -1.48247e+05 6.02350e+02 -1.34786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52169e+04 -7.95695e+04 4.89082e+05 3.03995e+02 2.02967e+02 Constr. rmsd 3.23429e-06 DD step 17929999 vol min/aver 0.312 load imb.: force 6.4% pme mesh/force 1.221 Step Time 17930000 35860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35188e+03 2.42790e+04 1.68203e+04 1.57113e+02 2.88329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35564e+04 -2.69488e+03 -1.48034e+05 5.71314e+02 -1.35222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46421e+04 -8.05797e+04 4.89465e+05 3.00830e+02 -2.61863e+01 Constr. rmsd 3.24492e-06 DD step 17934999 vol min/aver 0.324 load imb.: force 12.1% pme mesh/force 1.228 Step Time 17935000 35870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54318e+03 2.38268e+04 1.69106e+04 1.67798e+02 2.78015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36462e+04 -3.38835e+03 -1.47290e+05 5.92689e+02 -1.35503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56941e+04 -7.98093e+04 4.89542e+05 3.06622e+02 -4.48996e+01 Constr. rmsd 3.19139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17939999 vol min/aver 0.301! load imb.: force 12.2% pme mesh/force 1.149 Step Time 17940000 35880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43776e+03 2.36438e+04 1.66414e+04 1.69845e+02 2.78762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34002e+04 -2.53424e+03 -1.49162e+05 5.79667e+02 -1.36837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49169e+04 -8.19199e+04 4.89637e+05 3.02343e+02 1.50486e+02 Constr. rmsd 3.12178e-06 DD step 17944999 vol min/aver 0.309 load imb.: force 5.2% pme mesh/force 1.202 Step Time 17945000 35890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29001e+03 2.38038e+04 1.68803e+04 1.73906e+02 2.86352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35279e+04 -1.89323e+03 -1.48439e+05 5.84947e+02 -1.35263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55164e+04 -7.97468e+04 4.89822e+05 3.05644e+02 7.18491e+02 Constr. rmsd 3.21456e-06 DD step 17949999 vol min/aver 0.346 load imb.: force 7.3% pme mesh/force 1.233 Step Time 17950000 35900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37681e+03 2.36883e+04 1.69176e+04 2.29687e+02 2.77152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36721e+04 -2.19330e+03 -1.49168e+05 5.92267e+02 -1.36457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52967e+04 -8.11600e+04 4.90088e+05 3.04434e+02 -2.57605e+02 Constr. rmsd 3.03586e-06 DD step 17954999 vol min/aver 0.322 load imb.: force 7.6% pme mesh/force 1.205 Step Time 17955000 35910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34723e+03 2.42747e+04 1.69427e+04 1.56245e+02 2.66945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35288e+04 -1.60323e+03 -1.49211e+05 6.08025e+02 -1.35345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50246e+04 -8.03204e+04 4.90025e+05 3.02936e+02 -1.31881e+02 Constr. rmsd 3.07306e-06 DD step 17959999 vol min/aver 0.325 load imb.: force 8.1% pme mesh/force 1.237 Step Time 17960000 35920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39280e+03 2.42365e+04 1.67495e+04 1.59412e+02 2.81884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33904e+04 -1.59089e+03 -1.49087e+05 5.95475e+02 -1.35115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48394e+04 -8.02760e+04 4.90269e+05 3.01916e+02 7.19459e+02 Constr. rmsd 3.27789e-06 DD step 17964999 vol min/aver 0.341 load imb.: force 11.0% pme mesh/force 1.214 Step Time 17965000 35930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40316e+03 2.39235e+04 1.69933e+04 1.48200e+02 2.78122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32779e+04 -2.54112e+03 -1.48563e+05 5.86145e+02 -1.35546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43550e+04 -8.11913e+04 4.90442e+05 2.99250e+02 5.38938e+01 Constr. rmsd 3.13953e-06 DD step 17969999 vol min/aver 0.351 load imb.: force 7.2% pme mesh/force 1.221 Step Time 17970000 35940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37388e+03 2.41589e+04 1.70291e+04 1.68909e+02 2.77756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38083e+04 -2.37383e+03 -1.48622e+05 5.35253e+02 -1.35761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48195e+04 -8.09413e+04 4.90833e+05 3.01807e+02 -1.37348e+02 Constr. rmsd 3.13846e-06 DD step 17974999 vol min/aver 0.374 load imb.: force 7.4% pme mesh/force 1.243 Step Time 17975000 35950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34304e+03 2.41352e+04 1.68437e+04 1.89735e+02 2.70696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34537e+04 -1.81366e+03 -1.49000e+05 5.85644e+02 -1.35463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41652e+04 -8.12975e+04 4.90764e+05 2.98205e+02 1.88493e+01 Constr. rmsd 2.99606e-06 DD step 17979999 vol min/aver 0.430 load imb.: force 8.1% pme mesh/force 1.213 Step Time 17980000 35960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34312e+03 2.42437e+04 1.70188e+04 1.50165e+02 2.82764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31362e+04 -1.79785e+03 -1.48772e+05 6.24864e+02 -1.34498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58846e+04 -7.86129e+04 4.91047e+05 3.07671e+02 1.70221e+02 Constr. rmsd 3.15427e-06 DD step 17984999 vol min/aver 0.384 load imb.: force 7.0% pme mesh/force 1.216 Step Time 17985000 35970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53323e+03 2.39892e+04 1.68505e+04 1.88612e+02 2.84941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30938e+04 -2.36421e+03 -1.48756e+05 5.52346e+02 -1.35250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54408e+04 -7.98096e+04 4.90986e+05 3.05227e+02 -1.16443e+02 Constr. rmsd 3.03984e-06 DD step 17989999 vol min/aver 0.355 load imb.: force 7.8% pme mesh/force 1.182 Step Time 17990000 35980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44164e+03 2.46132e+04 1.67280e+04 1.77315e+02 2.76426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33888e+04 -1.51722e+03 -1.49373e+05 5.83330e+02 -1.34971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51717e+04 -7.97997e+04 4.91108e+05 3.03746e+02 1.01870e+02 Constr. rmsd 3.20032e-06 DD step 17994999 vol min/aver 0.455 load imb.: force 5.5% pme mesh/force 1.187 Step Time 17995000 35990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42842e+03 2.41786e+04 1.67713e+04 1.75331e+02 2.82768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30221e+04 -2.19007e+03 -1.48526e+05 5.77336e+02 -1.34779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50231e+04 -7.97559e+04 4.91150e+05 3.02928e+02 -2.99959e+02 Constr. rmsd 3.14088e-06 DD step 17999999 vol min/aver 0.353 load imb.: force 6.4% pme mesh/force 1.204 Step Time 18000000 36000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22233e+03 2.38211e+04 1.70204e+04 1.54990e+02 2.67865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37012e+04 -2.05516e+03 -1.48585e+05 5.77715e+02 -1.35866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42141e+04 -8.16520e+04 4.91365e+05 2.98474e+02 -1.18240e+02 Constr. rmsd 3.09675e-06 DD step 18004999 vol min/aver 0.368 load imb.: force 8.7% pme mesh/force 1.227 Step Time 18005000 36010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48815e+03 2.40311e+04 1.68919e+04 1.77730e+02 2.87340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36925e+04 -1.98569e+03 -1.48487e+05 5.52844e+02 -1.35150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59783e+04 -7.91720e+04 4.91624e+05 3.08186e+02 3.04135e+02 Constr. rmsd 3.35758e-06 DD step 18009999 vol min/aver 0.361 load imb.: force 6.2% pme mesh/force 1.226 Step Time 18010000 36020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34702e+03 2.41707e+04 1.70266e+04 1.65287e+02 2.84371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37444e+04 -2.02161e+03 -1.49068e+05 5.62788e+02 -1.35718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43278e+04 -8.13903e+04 4.91960e+05 2.99100e+02 -3.42567e+01 Constr. rmsd 3.01844e-06 DD step 18014999 vol min/aver 0.334 load imb.: force 6.3% pme mesh/force 1.205 Step Time 18015000 36030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44111e+03 2.37966e+04 1.69728e+04 1.90645e+02 2.81265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36058e+04 -2.33420e+03 -1.48637e+05 6.08534e+02 -1.35755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52857e+04 -8.04694e+04 4.92107e+05 3.04373e+02 -4.59264e+01 Constr. rmsd 3.13806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18019999 vol min/aver 0.341! load imb.: force 5.5% pme mesh/force 1.230 Step Time 18020000 36040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29716e+03 2.40319e+04 1.69860e+04 1.81795e+02 2.79959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34241e+04 -1.94828e+03 -1.49196e+05 5.95152e+02 -1.35677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50620e+04 -8.06149e+04 4.92182e+05 3.03142e+02 4.12193e+02 Constr. rmsd 3.26812e-06 DD step 18024999 vol min/aver 0.394 load imb.: force 7.8% pme mesh/force 1.177 Step Time 18025000 36050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37401e+03 2.39757e+04 1.69392e+04 1.58528e+02 2.78490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39237e+04 -1.74306e+03 -1.49014e+05 5.67503e+02 -1.35881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45728e+04 -8.13087e+04 4.92101e+05 3.00448e+02 2.70852e+02 Constr. rmsd 3.05619e-06 DD step 18029999 vol min/aver 0.386 load imb.: force 7.0% pme mesh/force 1.216 Step Time 18030000 36060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43208e+03 2.39286e+04 1.69699e+04 1.97807e+02 2.75701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36319e+04 -2.29583e+03 -1.47857e+05 6.11867e+02 -1.34888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48808e+04 -8.00069e+04 4.92236e+05 3.02145e+02 -5.69749e+02 Constr. rmsd 3.04276e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18034999 vol min/aver 0.323! load imb.: force 4.9% pme mesh/force 1.213 Step Time 18035000 36070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29335e+03 2.39388e+04 1.68997e+04 1.52972e+02 2.79121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36215e+04 -2.83016e+03 -1.48378e+05 5.46944e+02 -1.36207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45412e+04 -8.16658e+04 4.92711e+05 3.00275e+02 -3.85958e+02 Constr. rmsd 3.10651e-06 DD step 18039999 vol min/aver 0.387 load imb.: force 5.6% pme mesh/force 1.214 Step Time 18040000 36080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26103e+03 2.38895e+04 1.70736e+04 1.80455e+02 2.88963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35056e+04 -2.41510e+03 -1.47812e+05 6.13670e+02 -1.34825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48601e+04 -7.99652e+04 4.92722e+05 3.02030e+02 4.11747e+02 Constr. rmsd 3.34435e-06 DD step 18044999 vol min/aver 0.403 load imb.: force 7.3% pme mesh/force 1.206 Step Time 18045000 36090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54132e+03 2.43125e+04 1.69345e+04 1.54696e+02 2.82715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38422e+04 -2.55333e+03 -1.47332e+05 5.62264e+02 -1.34395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54495e+04 -7.89452e+04 4.92780e+05 3.05275e+02 2.91038e+02 Constr. rmsd 3.13734e-06 DD step 18049999 vol min/aver 0.329 load imb.: force 13.5% pme mesh/force 1.179 Step Time 18050000 36100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35979e+03 2.40097e+04 1.68329e+04 1.55426e+02 2.79691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36512e+04 -2.46199e+03 -1.48341e+05 5.50490e+02 -1.35749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46590e+04 -8.10899e+04 4.92890e+05 3.00923e+02 -1.50767e+02 Constr. rmsd 3.14590e-06 DD step 18054999 vol min/aver 0.329 load imb.: force 5.1% pme mesh/force 1.220 Step Time 18055000 36110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42738e+03 2.39622e+04 1.70083e+04 1.96062e+02 2.78776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35074e+04 -3.09746e+03 -1.47492e+05 6.15024e+02 -1.35100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48754e+04 -8.02245e+04 4.93320e+05 3.02115e+02 2.44809e+01 Constr. rmsd 3.10916e-06 DD step 18059999 vol min/aver 0.383 load imb.: force 6.1% pme mesh/force 1.244 Step Time 18060000 36120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60301e+03 2.45420e+04 1.68840e+04 1.63623e+02 2.78391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32641e+04 -1.99676e+03 -1.49819e+05 5.43171e+02 -1.35560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58063e+04 -7.97539e+04 4.93733e+05 3.07240e+02 4.34347e+02 Constr. rmsd 3.17946e-06 DD step 18064999 vol min/aver 0.341 load imb.: force 5.0% pme mesh/force 1.251 Step Time 18065000 36130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33996e+03 2.39363e+04 1.68837e+04 1.78979e+02 2.81756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36248e+04 -2.15516e+03 -1.49090e+05 5.22543e+02 -1.36191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48214e+04 -8.13692e+04 4.93832e+05 3.01817e+02 1.62601e+02 Constr. rmsd 3.24541e-06 DD step 18069999 vol min/aver 0.400 load imb.: force 7.0% pme mesh/force 1.211 Step Time 18070000 36140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41976e+03 2.40907e+04 1.68716e+04 1.35664e+02 2.81088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36244e+04 -2.10472e+03 -1.48144e+05 5.64691e+02 -1.34980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52344e+04 -7.97451e+04 4.93765e+05 3.04091e+02 1.21730e+02 Constr. rmsd 3.26368e-06 DD step 18074999 vol min/aver 0.400 load imb.: force 6.0% pme mesh/force 1.227 Step Time 18075000 36150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45520e+03 2.42357e+04 1.67772e+04 1.65660e+02 2.72911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36824e+04 -2.31718e+03 -1.48429e+05 5.52418e+02 -1.35513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49368e+04 -8.05764e+04 4.93783e+05 3.02452e+02 -1.18279e+02 Constr. rmsd 3.20972e-06 DD step 18079999 vol min/aver 0.416 load imb.: force 7.4% pme mesh/force 1.207 Step Time 18080000 36160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50274e+03 2.42458e+04 1.69214e+04 1.50563e+02 2.78330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36325e+04 -2.49455e+03 -1.47747e+05 5.61964e+02 -1.34708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56574e+04 -7.90509e+04 4.94020e+05 3.06420e+02 4.71920e+01 Constr. rmsd 3.29092e-06 DD step 18084999 vol min/aver 0.411 load imb.: force 6.4% pme mesh/force 1.226 Step Time 18085000 36170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38996e+03 2.41475e+04 1.69165e+04 1.33200e+02 2.72183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38307e+04 -2.36410e+03 -1.48268e+05 5.59112e+02 -1.35595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47920e+04 -8.08032e+04 4.94073e+05 3.01655e+02 -1.34780e+02 Constr. rmsd 3.01404e-06 DD step 18089999 vol min/aver 0.365 load imb.: force 5.8% pme mesh/force 1.225 Step Time 18090000 36180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38113e+03 2.37180e+04 1.69245e+04 1.61249e+02 2.87889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37556e+04 -1.74601e+03 -1.49427e+05 5.54204e+02 -1.36311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48134e+04 -8.14976e+04 4.94286e+05 3.01773e+02 1.00588e+02 Constr. rmsd 3.15447e-06 DD step 18094999 vol min/aver 0.340 load imb.: force 5.6% pme mesh/force 1.254 Step Time 18095000 36190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43346e+03 2.38071e+04 1.68864e+04 1.47746e+02 2.82150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37728e+04 -1.57119e+03 -1.48733e+05 5.41292e+02 -1.35439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54045e+04 -8.00350e+04 4.94543e+05 3.05027e+02 2.88332e+02 Constr. rmsd 3.21060e-06 DD step 18099999 vol min/aver 0.331 load imb.: force 6.5% pme mesh/force 1.280 Step Time 18100000 36200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33519e+03 2.39539e+04 1.68464e+04 1.97310e+02 2.71823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37586e+04 -1.90124e+03 -1.48840e+05 5.81671e+02 -1.35867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50141e+04 -8.08526e+04 4.94770e+05 3.02878e+02 1.77353e+01 Constr. rmsd 3.23788e-06 DD step 18104999 vol min/aver 0.347 load imb.: force 7.3% pme mesh/force 1.200 Step Time 18105000 36210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30573e+03 2.41780e+04 1.67829e+04 1.90836e+02 2.74853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35764e+04 -1.87044e+03 -1.48857e+05 5.77792e+02 -1.35520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53964e+04 -8.01234e+04 4.95060e+05 3.04983e+02 2.17295e+02 Constr. rmsd 3.05843e-06 DD step 18109999 vol min/aver 0.411 load imb.: force 6.3% pme mesh/force 1.192 Step Time 18110000 36220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44639e+03 2.38468e+04 1.68347e+04 1.77201e+02 2.81898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31673e+04 -2.26315e+03 -1.48126e+05 6.07048e+02 -1.34826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56480e+04 -7.91776e+04 4.94895e+05 3.06368e+02 6.47334e+01 Constr. rmsd 3.13239e-06 DD step 18114999 vol min/aver 0.371 load imb.: force 7.9% pme mesh/force 1.228 Step Time 18115000 36230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58380e+03 2.39570e+04 1.69981e+04 1.90620e+02 2.77618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34021e+04 -1.92104e+03 -1.49137e+05 5.82228e+02 -1.35372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43234e+04 -8.10490e+04 4.95045e+05 2.99076e+02 -2.78228e+02 Constr. rmsd 3.05845e-06 DD step 18119999 vol min/aver 0.377 load imb.: force 4.6% pme mesh/force 1.204 Step Time 18120000 36240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40475e+03 2.41697e+04 1.68772e+04 1.73234e+02 2.88248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34243e+04 -2.05046e+03 -1.48441e+05 5.80243e+02 -1.34828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56225e+04 -7.92054e+04 4.95323e+05 3.06228e+02 3.21600e+01 Constr. rmsd 3.21443e-06 DD step 18124999 vol min/aver 0.434 load imb.: force 11.2% pme mesh/force 1.227 Step Time 18125000 36250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43989e+03 2.38652e+04 1.66689e+04 1.72947e+02 2.87377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34418e+04 -1.75566e+03 -1.50283e+05 6.08400e+02 -1.36851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45705e+04 -8.22806e+04 4.95305e+05 3.00436e+02 1.82756e+01 Constr. rmsd 3.23107e-06 DD step 18129999 vol min/aver 0.459 load imb.: force 5.8% pme mesh/force 1.202 Step Time 18130000 36260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36174e+03 2.42307e+04 1.70213e+04 1.64958e+02 2.87634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39220e+04 -2.25717e+03 -1.49008e+05 5.71010e+02 -1.35961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52598e+04 -8.07014e+04 4.95678e+05 3.04231e+02 1.86679e+02 Constr. rmsd 3.21747e-06 DD step 18134999 vol min/aver 0.370 load imb.: force 8.7% pme mesh/force 1.206 Step Time 18135000 36270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34395e+03 2.42418e+04 1.69809e+04 1.95815e+02 2.83433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35479e+04 -1.89682e+03 -1.48822e+05 6.24840e+02 -1.35046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57319e+04 -7.93136e+04 4.95731e+05 3.06830e+02 -2.81241e+01 Constr. rmsd 3.28934e-06 DD step 18139999 vol min/aver 0.384 load imb.: force 10.1% pme mesh/force 1.297 Step Time 18140000 36280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36948e+03 2.41017e+04 1.67449e+04 1.87901e+02 2.80197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33465e+04 -2.48532e+03 -1.48339e+05 5.90842e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54033e+04 -7.99703e+04 4.95846e+05 3.05021e+02 -2.63236e+02 Constr. rmsd 3.20007e-06 DD step 18144999 vol min/aver 0.372 load imb.: force 5.7% pme mesh/force 1.218 Step Time 18145000 36290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47744e+03 2.41938e+04 1.67035e+04 1.80517e+02 2.81319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35509e+04 -2.33019e+03 -1.48724e+05 5.76155e+02 -1.35660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58019e+04 -7.98582e+04 4.96200e+05 3.07216e+02 -1.16306e+02 Constr. rmsd 3.40631e-06 DD step 18149999 vol min/aver 0.366 load imb.: force 6.1% pme mesh/force 1.224 Step Time 18150000 36300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39787e+03 2.38518e+04 1.69101e+04 1.68357e+02 2.83077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35405e+04 -1.31111e+03 -1.49442e+05 5.55857e+02 -1.35579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53431e+04 -8.02357e+04 4.96310e+05 3.04690e+02 4.56333e+02 Constr. rmsd 3.14374e-06 DD step 18154999 vol min/aver 0.352 load imb.: force 7.9% pme mesh/force 1.288 Step Time 18155000 36310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53027e+03 2.43141e+04 1.71054e+04 1.57787e+02 2.84517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37469e+04 -1.23069e+03 -1.48728e+05 6.14266e+02 -1.34138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65692e+04 -7.75689e+04 4.96194e+05 3.11440e+02 5.92492e+02 Constr. rmsd 3.44125e-06 DD step 18159999 vol min/aver 0.341 load imb.: force 6.9% pme mesh/force 1.212 Step Time 18160000 36320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39739e+03 2.40008e+04 1.69173e+04 1.41381e+02 2.79092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32808e+04 -1.64512e+03 -1.49438e+05 5.83578e+02 -1.35533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51797e+04 -8.03528e+04 4.96606e+05 3.03790e+02 1.28348e+02 Constr. rmsd 3.17224e-06 DD step 18164999 vol min/aver 0.340 load imb.: force 6.9% pme mesh/force 1.212 Step Time 18165000 36330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26514e+03 2.39857e+04 1.68799e+04 1.49745e+02 2.82210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33984e+04 -3.06423e+03 -1.47718e+05 5.93957e+02 -1.35484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51703e+04 -8.03135e+04 4.96777e+05 3.03738e+02 -2.45018e+01 Constr. rmsd 3.13018e-06 DD step 18169999 vol min/aver 0.335 load imb.: force 5.1% pme mesh/force 1.228 Step Time 18170000 36340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43473e+03 2.42138e+04 1.68711e+04 1.67716e+02 2.78038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34548e+04 -2.27694e+03 -1.48203e+05 6.07939e+02 -1.34859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51612e+04 -7.96975e+04 4.96892e+05 3.03688e+02 1.33655e+02 Constr. rmsd 3.06166e-06 DD step 18174999 vol min/aver 0.375 load imb.: force 8.0% pme mesh/force 1.204 Step Time 18175000 36350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50754e+03 2.39279e+04 1.70275e+04 1.67397e+02 2.80571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36286e+04 -1.51298e+03 -1.49802e+05 5.85949e+02 -1.35922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43537e+04 -8.15682e+04 4.97172e+05 2.99242e+02 1.84564e+02 Constr. rmsd 3.05600e-06 DD step 18179999 vol min/aver 0.381 load imb.: force 6.8% pme mesh/force 1.221 Step Time 18180000 36360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47849e+03 2.40356e+04 1.70858e+04 1.65298e+02 2.78441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36016e+04 -2.32390e+03 -1.48650e+05 6.31622e+02 -1.35395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50280e+04 -8.03666e+04 4.97106e+05 3.02955e+02 -5.39622e+02 Constr. rmsd 3.13658e-06 DD step 18184999 vol min/aver 0.394 load imb.: force 6.0% pme mesh/force 1.306 Step Time 18185000 36370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22841e+03 2.40736e+04 1.70834e+04 1.54133e+02 2.90000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34344e+04 -1.39818e+03 -1.49780e+05 5.92041e+02 -1.35581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50623e+04 -8.05191e+04 4.97164e+05 3.03143e+02 3.65666e+02 Constr. rmsd 3.18259e-06 DD step 18189999 vol min/aver 0.376 load imb.: force 9.1% pme mesh/force 1.158 Step Time 18190000 36380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30860e+03 2.38987e+04 1.69878e+04 1.99974e+02 2.83513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32970e+04 -3.08283e+03 -1.47294e+05 5.62047e+02 -1.34882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48543e+04 -8.00276e+04 4.97443e+05 3.01998e+02 -5.05486e+02 Constr. rmsd 3.21431e-06 DD step 18194999 vol min/aver 0.345 load imb.: force 7.1% pme mesh/force 1.242 Step Time 18195000 36390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29167e+03 2.43903e+04 1.68943e+04 1.40381e+02 2.79703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35352e+04 -2.56115e+03 -1.49187e+05 5.85896e+02 -1.36184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46110e+04 -8.15732e+04 4.97800e+05 3.00659e+02 2.66457e+02 Constr. rmsd 3.16458e-06 DD step 18199999 vol min/aver 0.360 load imb.: force 21.2% pme mesh/force 1.086 Step Time 18200000 36400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26408e+03 2.42261e+04 1.72399e+04 1.43206e+02 2.84489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41773e+04 -1.69926e+03 -1.48712e+05 6.09000e+02 -1.35262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48125e+04 -8.04490e+04 4.97746e+05 3.01768e+02 6.35787e+02 Constr. rmsd 3.14639e-06 DD step 18204999 vol min/aver 0.355 load imb.: force 6.3% pme mesh/force 1.185 Step Time 18205000 36410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33576e+03 2.43398e+04 1.70413e+04 1.94221e+02 2.86973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35039e+04 -2.27679e+03 -1.47667e+05 5.93689e+02 -1.34074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47711e+04 -7.93025e+04 4.97828e+05 3.01540e+02 7.12600e+01 Constr. rmsd 3.11433e-06 DD step 18209999 vol min/aver 0.401 load imb.: force 6.0% pme mesh/force 1.217 Step Time 18210000 36420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32690e+03 2.42346e+04 1.70136e+04 1.85124e+02 2.69230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36339e+04 -2.63799e+03 -1.47350e+05 5.73444e+02 -1.34596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53371e+04 -7.92591e+04 4.97929e+05 3.04656e+02 -1.75241e+01 Constr. rmsd 3.30060e-06 DD step 18214999 vol min/aver 0.366 load imb.: force 5.5% pme mesh/force 1.179 Step Time 18215000 36430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38925e+03 2.42336e+04 1.68292e+04 2.08556e+02 2.75105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36001e+04 -2.50130e+03 -1.48032e+05 5.79850e+02 -1.35142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44820e+04 -8.06598e+04 4.98372e+05 2.99949e+02 -7.85331e+02 Constr. rmsd 3.31732e-06 DD step 18219999 vol min/aver 0.317 load imb.: force 7.3% pme mesh/force 1.220 Step Time 18220000 36440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27858e+03 2.38896e+04 1.71011e+04 1.67155e+02 2.82103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35698e+04 -1.98098e+03 -1.49133e+05 5.94468e+02 -1.35832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46000e+04 -8.12322e+04 4.98459e+05 3.00598e+02 6.39214e+02 Constr. rmsd 3.10980e-06 DD step 18224999 vol min/aver 0.315 load imb.: force 8.4% pme mesh/force 1.188 Step Time 18225000 36450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30552e+03 2.40407e+04 1.68959e+04 1.75681e+02 2.85624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37768e+04 -2.30452e+03 -1.48613e+05 6.07533e+02 -1.35813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52573e+04 -8.05558e+04 4.98529e+05 3.04217e+02 1.88353e+01 Constr. rmsd 3.19399e-06 DD step 18229999 vol min/aver 0.320 load imb.: force 5.7% pme mesh/force 1.252 Step Time 18230000 36460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38855e+03 2.40102e+04 1.67420e+04 1.44395e+02 2.85558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35142e+04 -1.94963e+03 -1.48973e+05 5.77966e+02 -1.35718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52143e+04 -8.05041e+04 4.98744e+05 3.03981e+02 1.72403e+02 Constr. rmsd 3.30414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18234999 vol min/aver 0.296! load imb.: force 5.2% pme mesh/force 1.254 Step Time 18235000 36470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51075e+03 2.38599e+04 1.70535e+04 1.50539e+02 2.76848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37029e+04 -2.35621e+03 -1.47724e+05 5.70307e+02 -1.34869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53371e+04 -7.95321e+04 4.98715e+05 3.04657e+02 -3.94389e+02 Constr. rmsd 3.14000e-06 DD step 18239999 vol min/aver 0.382 load imb.: force 6.9% pme mesh/force 1.215 Step Time 18240000 36480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32251e+03 2.40632e+04 1.68297e+04 1.50370e+02 2.76378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36860e+04 -2.19902e+03 -1.48352e+05 6.30602e+02 -1.35477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51212e+04 -8.03558e+04 4.98838e+05 3.03468e+02 2.08165e+02 Constr. rmsd 3.35149e-06 DD step 18244999 vol min/aver 0.354 load imb.: force 5.9% pme mesh/force 1.206 Step Time 18245000 36490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29026e+03 2.42276e+04 1.70115e+04 1.82253e+02 2.79559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35627e+04 -1.96917e+03 -1.48833e+05 5.58973e+02 -1.35298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52688e+04 -8.00296e+04 4.98928e+05 3.04281e+02 -2.96145e+02 Constr. rmsd 3.05556e-06 DD step 18249999 vol min/aver 0.316 load imb.: force 8.1% pme mesh/force 1.160 Step Time 18250000 36500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31774e+03 2.41844e+04 1.68689e+04 1.43228e+02 2.89626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38614e+04 -1.96849e+03 -1.49103e+05 5.91353e+02 -1.35931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49035e+04 -8.10272e+04 4.99261e+05 3.02269e+02 -2.23844e+02 Constr. rmsd 3.21774e-06 DD step 18254999 vol min/aver 0.365 load imb.: force 6.4% pme mesh/force 1.210 Step Time 18255000 36510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38395e+03 2.40690e+04 1.68280e+04 2.12316e+02 2.81421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36394e+04 -2.45437e+03 -1.49169e+05 5.97233e+02 -1.36358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49906e+04 -8.13672e+04 4.99581e+05 3.02749e+02 7.18798e+01 Constr. rmsd 3.38495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18259999 vol min/aver 0.310! load imb.: force 5.0% pme mesh/force 1.234 Step Time 18260000 36520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42370e+03 2.36698e+04 1.70023e+04 2.06250e+02 2.81476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35817e+04 -1.91931e+03 -1.49227e+05 5.47444e+02 -1.36064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49444e+04 -8.11192e+04 4.99676e+05 3.02495e+02 2.56666e+02 Constr. rmsd 3.12360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18264999 vol min/aver 0.309! load imb.: force 6.5% pme mesh/force 1.205 Step Time 18265000 36530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50128e+03 2.35721e+04 1.70406e+04 1.99562e+02 2.90980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35415e+04 -1.94974e+03 -1.49279e+05 5.63901e+02 -1.35983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47602e+04 -8.12226e+04 4.99755e+05 3.01480e+02 4.54631e+02 Constr. rmsd 3.16198e-06 DD step 18269999 vol min/aver 0.334 load imb.: force 6.6% pme mesh/force 1.257 Step Time 18270000 36540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47795e+03 2.41632e+04 1.68662e+04 1.53016e+02 2.79298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36852e+04 -2.39992e+03 -1.48334e+05 6.08227e+02 -1.35357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57446e+04 -7.96127e+04 4.99810e+05 3.06900e+02 7.42263e+01 Constr. rmsd 3.17426e-06 DD step 18274999 vol min/aver 0.332 load imb.: force 5.9% pme mesh/force 1.222 Step Time 18275000 36550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38085e+03 2.39309e+04 1.67327e+04 1.48560e+02 2.81839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34247e+04 -2.28565e+03 -1.48767e+05 5.70305e+02 -1.35896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46741e+04 -8.12218e+04 5.00072e+05 3.01006e+02 -4.96050e+02 Constr. rmsd 3.23477e-06 DD step 18279999 vol min/aver 0.376 load imb.: force 5.2% pme mesh/force 1.226 Step Time 18280000 36560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50842e+03 2.37676e+04 1.70064e+04 1.59546e+02 2.87803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40578e+04 -1.60494e+03 -1.49468e+05 5.67729e+02 -1.36243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51403e+04 -8.11025e+04 5.00266e+05 3.03573e+02 1.43832e+02 Constr. rmsd 3.25890e-06 DD step 18284999 vol min/aver 0.380 load imb.: force 5.8% pme mesh/force 1.196 Step Time 18285000 36570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40312e+03 2.36138e+04 1.69897e+04 1.32372e+02 2.89042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38129e+04 -2.54364e+03 -1.48925e+05 5.85479e+02 -1.36667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49589e+04 -8.17080e+04 5.00415e+05 3.02574e+02 -3.29790e+02 Constr. rmsd 3.05531e-06 DD step 18289999 vol min/aver 0.373 load imb.: force 7.1% pme mesh/force 1.209 Step Time 18290000 36580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35915e+03 2.36573e+04 1.69690e+04 1.44993e+02 2.91111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37078e+04 -2.06332e+03 -1.49355e+05 5.63978e+02 -1.36521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52573e+04 -8.12633e+04 5.00790e+05 3.04217e+02 5.28599e+02 Constr. rmsd 3.20078e-06 DD step 18294999 vol min/aver 0.426 load imb.: force 6.0% pme mesh/force 1.208 Step Time 18295000 36590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29104e+03 2.42128e+04 1.68003e+04 1.73190e+02 2.88989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36266e+04 -2.46056e+03 -1.48234e+05 5.96702e+02 -1.35357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51226e+04 -8.02345e+04 5.00728e+05 3.03476e+02 -3.27216e+02 Constr. rmsd 3.31600e-06 DD step 18299999 vol min/aver 0.334 load imb.: force 6.2% pme mesh/force 1.180 Step Time 18300000 36600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32214e+03 2.39317e+04 1.69673e+04 1.95768e+02 2.80519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33787e+04 -2.08376e+03 -1.48884e+05 5.78609e+02 -1.35545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54337e+04 -8.01117e+04 5.01108e+05 3.05188e+02 7.49543e+01 Constr. rmsd 3.11017e-06 DD step 18304999 vol min/aver 0.336 load imb.: force 7.3% pme mesh/force 1.208 Step Time 18305000 36610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37952e+03 2.40696e+04 1.67165e+04 1.48158e+02 2.72001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35500e+04 -2.12969e+03 -1.49104e+05 5.78211e+02 -1.36171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42749e+04 -8.18965e+04 5.01073e+05 2.98808e+02 -3.16403e+02 Constr. rmsd 3.06583e-06 DD step 18309999 vol min/aver 0.345 load imb.: force 6.8% pme mesh/force 1.249 Step Time 18310000 36620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38680e+03 2.35910e+04 1.68613e+04 1.49133e+02 2.87241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34792e+04 -1.81336e+03 -1.49274e+05 6.40432e+02 -1.36066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45450e+04 -8.15206e+04 5.01257e+05 3.00296e+02 1.70578e+02 Constr. rmsd 3.25494e-06 DD step 18314999 vol min/aver 0.357 load imb.: force 4.0% pme mesh/force 1.254 Step Time 18315000 36630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40000e+03 2.38339e+04 1.67439e+04 1.61366e+02 2.79282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35030e+04 -2.44648e+03 -1.48879e+05 5.79808e+02 -1.36316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45508e+04 -8.17657e+04 5.01481e+05 3.00327e+02 -1.56262e+02 Constr. rmsd 3.21005e-06 DD step 18319999 vol min/aver 0.353 load imb.: force 6.7% pme mesh/force 1.227 Step Time 18320000 36640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30531e+03 2.45009e+04 1.69906e+04 1.54941e+02 2.88161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33667e+04 -2.00830e+03 -1.49227e+05 5.67610e+02 -1.35201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48296e+04 -8.03715e+04 5.01534e+05 3.01862e+02 2.05315e+02 Constr. rmsd 3.16828e-06 DD step 18324999 vol min/aver 0.367 load imb.: force 5.3% pme mesh/force 1.162 Step Time 18325000 36650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42859e+03 2.42069e+04 1.67124e+04 1.63771e+02 2.76520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34427e+04 -2.65387e+03 -1.47935e+05 6.10572e+02 -1.35144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54780e+04 -7.96662e+04 5.01766e+05 3.05432e+02 -2.35927e+01 Constr. rmsd 3.21816e-06 DD step 18329999 vol min/aver 0.317 load imb.: force 7.9% pme mesh/force 1.183 Step Time 18330000 36660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42781e+03 2.36390e+04 1.69053e+04 1.79277e+02 2.77638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37831e+04 -1.88555e+03 -1.48739e+05 6.19865e+02 -1.35860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39085e+04 -8.19517e+04 5.01806e+05 2.96791e+02 -2.96909e+02 Constr. rmsd 3.05627e-06 DD step 18334999 vol min/aver 0.373 load imb.: force 8.2% pme mesh/force 1.180 Step Time 18335000 36670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32916e+03 2.38637e+04 1.68722e+04 1.53920e+02 2.76160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34706e+04 -1.98664e+03 -1.49254e+05 5.87867e+02 -1.36143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46842e+04 -8.14589e+04 5.01849e+05 3.01062e+02 5.98740e+00 Constr. rmsd 3.12520e-06 DD step 18339999 vol min/aver 0.355 load imb.: force 7.8% pme mesh/force 1.207 Step Time 18340000 36680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41636e+03 2.37757e+04 1.68358e+04 1.85282e+02 2.88657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35963e+04 -1.89786e+03 -1.49510e+05 5.59390e+02 -1.36345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43621e+04 -8.19829e+04 5.02137e+05 2.99289e+02 -3.79750e+01 Constr. rmsd 3.02796e-06 DD step 18344999 vol min/aver 0.336 load imb.: force 7.5% pme mesh/force 1.213 Step Time 18345000 36690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32609e+03 2.41444e+04 1.67126e+04 1.73283e+02 2.76005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37949e+04 -2.29489e+03 -1.47922e+05 6.17920e+02 -1.35277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52324e+04 -8.00446e+04 5.02252e+05 3.04080e+02 3.83285e+02 Constr. rmsd 3.09770e-06 DD step 18349999 vol min/aver 0.321 load imb.: force 7.3% pme mesh/force 1.216 Step Time 18350000 36700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23255e+03 2.39303e+04 1.66122e+04 2.04917e+02 2.81136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33904e+04 -1.60695e+03 -1.48669e+05 5.87226e+02 -1.35288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52034e+04 -8.00845e+04 5.02292e+05 3.03920e+02 2.67186e+02 Constr. rmsd 3.25706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18354999 vol min/aver 0.305! load imb.: force 14.5% pme mesh/force 1.232 Step Time 18355000 36710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28957e+03 2.42504e+04 1.69017e+04 1.83195e+02 2.97174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35534e+04 -2.30522e+03 -1.47978e+05 6.25034e+02 -1.34615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52742e+04 -7.93409e+04 5.02630e+05 3.04310e+02 3.73064e+02 Constr. rmsd 3.18953e-06 DD step 18359999 vol min/aver 0.363 load imb.: force 6.6% pme mesh/force 1.272 Step Time 18360000 36720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43485e+03 2.41012e+04 1.68149e+04 1.45941e+02 2.83776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37121e+04 -2.69732e+03 -1.47502e+05 5.78769e+02 -1.34998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48246e+04 -8.01733e+04 5.02751e+05 3.01835e+02 -2.89948e+02 Constr. rmsd 3.23265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18364999 vol min/aver 0.308! load imb.: force 6.0% pme mesh/force 1.208 Step Time 18365000 36730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50817e+03 2.43794e+04 1.66091e+04 1.90009e+02 2.70906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35246e+04 -2.12326e+03 -1.48281e+05 5.91816e+02 -1.34941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63075e+04 -7.86339e+04 5.02817e+05 3.09999e+02 9.79357e+01 Constr. rmsd 3.29230e-06 DD step 18369999 vol min/aver 0.401 load imb.: force 4.6% pme mesh/force 1.223 Step Time 18370000 36740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51082e+03 2.42962e+04 1.67130e+04 1.77553e+02 2.81665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35633e+04 -2.57890e+03 -1.47832e+05 5.61058e+02 -1.34898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49951e+04 -7.99033e+04 5.03019e+05 3.02774e+02 -2.20673e+02 Constr. rmsd 3.17802e-06 DD step 18374999 vol min/aver 0.365 load imb.: force 6.8% pme mesh/force 1.268 Step Time 18375000 36750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25684e+03 2.37458e+04 1.68746e+04 1.59942e+02 2.77641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37818e+04 -2.07232e+03 -1.49089e+05 5.62462e+02 -1.36568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43529e+04 -8.22146e+04 5.03272e+05 2.99238e+02 1.64030e+02 Constr. rmsd 3.01491e-06 DD step 18379999 vol min/aver 0.370 load imb.: force 6.8% pme mesh/force 1.218 Step Time 18380000 36760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30076e+03 2.43218e+04 1.70972e+04 1.52589e+02 2.83615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30908e+04 -2.30082e+03 -1.49470e+05 5.91605e+02 -1.35561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56970e+04 -7.98641e+04 5.03513e+05 3.06638e+02 9.70518e+01 Constr. rmsd 3.30860e-06 DD step 18384999 vol min/aver 0.341 load imb.: force 4.1% pme mesh/force 1.192 Step Time 18385000 36770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30756e+03 2.36789e+04 1.67167e+04 1.70068e+02 2.82499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33185e+04 -2.28288e+03 -1.48351e+05 6.02199e+02 -1.35652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47296e+04 -8.09223e+04 5.03538e+05 3.01312e+02 2.66632e+02 Constr. rmsd 3.07743e-06 DD step 18389999 vol min/aver 0.346 load imb.: force 5.6% pme mesh/force 1.171 Step Time 18390000 36780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28198e+03 2.38689e+04 1.67841e+04 1.88737e+02 2.91379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35702e+04 -2.39229e+03 -1.48621e+05 6.17227e+02 -1.35929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55495e+04 -8.03791e+04 5.03797e+05 3.05826e+02 1.60386e+02 Constr. rmsd 3.26850e-06 DD step 18394999 vol min/aver 0.331 load imb.: force 5.1% pme mesh/force 1.228 Step Time 18395000 36790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37654e+03 2.40437e+04 1.68855e+04 1.43048e+02 2.84085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35833e+04 -2.68834e+03 -1.47480e+05 6.00096e+02 -1.34862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51398e+04 -7.97218e+04 5.03886e+05 3.03570e+02 -1.24729e+02 Constr. rmsd 3.22989e-06 DD step 18399999 vol min/aver 0.388 load imb.: force 6.8% pme mesh/force 1.236 Step Time 18400000 36800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19763e+03 2.39969e+04 1.69025e+04 1.77082e+02 2.82343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33875e+04 -2.87305e+03 -1.48029e+05 6.34888e+02 -1.35557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58423e+04 -7.97150e+04 5.03806e+05 3.07438e+02 -4.18074e+02 Constr. rmsd 3.28317e-06 DD step 18404999 vol min/aver 0.351 load imb.: force 5.8% pme mesh/force 1.193 Step Time 18405000 36810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32865e+03 2.38251e+04 1.69021e+04 1.55152e+02 2.78352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36023e+04 -2.71198e+03 -1.48296e+05 5.67415e+02 -1.36049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51684e+04 -8.08802e+04 5.04243e+05 3.03728e+02 1.14321e+02 Constr. rmsd 3.28007e-06 DD step 18409999 vol min/aver 0.386 load imb.: force 6.8% pme mesh/force 1.253 Step Time 18410000 36820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39220e+03 2.41576e+04 1.67278e+04 1.69381e+02 2.81973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34886e+04 -2.35296e+03 -1.48258e+05 5.69294e+02 -1.35264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55587e+04 -7.97051e+04 5.04422e+05 3.05876e+02 -4.72795e+01 Constr. rmsd 3.33275e-06 DD step 18414999 vol min/aver 0.336 load imb.: force 6.3% pme mesh/force 1.222 Step Time 18415000 36830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25532e+03 2.40591e+04 1.67779e+04 1.60960e+02 2.97142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31564e+04 -2.31871e+03 -1.49586e+05 6.03265e+02 -1.36234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50850e+04 -8.11485e+04 5.04622e+05 3.03268e+02 -1.46010e+01 Constr. rmsd 3.21043e-06 DD step 18419999 vol min/aver 0.372 load imb.: force 4.4% pme mesh/force 1.218 Step Time 18420000 36840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48101e+03 2.42006e+04 1.68112e+04 1.63113e+02 2.81518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35338e+04 -2.76035e+03 -1.48338e+05 5.66363e+02 -1.35594e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52312e+04 -8.03631e+04 5.04594e+05 3.04073e+02 -3.24165e+02 Constr. rmsd 3.07819e-06 DD step 18424999 vol min/aver 0.377 load imb.: force 6.7% pme mesh/force 1.217 Step Time 18425000 36850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49885e+03 2.40310e+04 1.68809e+04 1.92203e+02 2.79171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33321e+04 -1.81933e+03 -1.49322e+05 5.85126e+02 -1.35494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46063e+04 -8.08875e+04 5.04685e+05 3.00633e+02 1.30237e+02 Constr. rmsd 3.02584e-06 DD step 18429999 vol min/aver 0.348 load imb.: force 9.1% pme mesh/force 1.166 Step Time 18430000 36860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53025e+03 2.40549e+04 1.67670e+04 1.66918e+02 2.71652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37092e+04 -2.48918e+03 -1.48256e+05 5.58725e+02 -1.35660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47104e+04 -8.09493e+04 5.04948e+05 3.01206e+02 -2.34122e+02 Constr. rmsd 3.22900e-06 DD step 18434999 vol min/aver 0.345 load imb.: force 5.8% pme mesh/force 1.249 Step Time 18435000 36870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38023e+03 2.45104e+04 1.67045e+04 2.29954e+02 2.74321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36774e+04 -1.62902e+03 -1.49431e+05 6.00505e+02 -1.35568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48539e+04 -8.07145e+04 5.05152e+05 3.01996e+02 -1.79203e+02 Constr. rmsd 3.13511e-06 DD step 18439999 vol min/aver 0.367 load imb.: force 4.8% pme mesh/force 1.214 Step Time 18440000 36880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56488e+03 2.41695e+04 1.68837e+04 1.93678e+02 2.72700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38724e+04 -2.52001e+03 -1.48069e+05 5.83836e+02 -1.35339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52554e+04 -8.00832e+04 5.05268e+05 3.04206e+02 -4.54132e+02 Constr. rmsd 3.07756e-06 DD step 18444999 vol min/aver 0.388 load imb.: force 11.2% pme mesh/force 1.086 Step Time 18445000 36890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21243e+03 2.39878e+04 1.67341e+04 1.70855e+02 2.81001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38927e+04 -2.49412e+03 -1.48440e+05 5.43074e+02 -1.36368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46722e+04 -8.16960e+04 5.05325e+05 3.00996e+02 8.60756e+01 Constr. rmsd 3.08972e-06 DD step 18449999 vol min/aver 0.407 load imb.: force 4.7% pme mesh/force 1.250 Step Time 18450000 36900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21252e+03 2.41088e+04 1.66963e+04 1.70512e+02 2.90880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37321e+04 -2.08393e+03 -1.48680e+05 5.79822e+02 -1.35819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53029e+04 -8.05164e+04 5.05534e+05 3.04468e+02 4.87983e+02 Constr. rmsd 3.29925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18454999 vol min/aver 0.293! load imb.: force 9.6% pme mesh/force 1.141 Step Time 18455000 36910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50919e+03 2.40948e+04 1.69353e+04 1.97119e+02 2.93439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34953e+04 -1.61767e+03 -1.49191e+05 5.62298e+02 -1.35071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46659e+04 -8.04048e+04 5.05671e+05 3.00961e+02 -1.09833e+02 Constr. rmsd 3.08264e-06 DD step 18459999 vol min/aver 0.326 load imb.: force 6.6% pme mesh/force 1.238 Step Time 18460000 36920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40276e+03 2.43677e+04 1.66253e+04 1.56303e+02 2.86772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36084e+04 -2.35853e+03 -1.48108e+05 6.16361e+02 -1.35039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54383e+04 -7.96008e+04 5.05633e+05 3.05213e+02 1.41075e+02 Constr. rmsd 3.27446e-06 DD step 18464999 vol min/aver 0.340 load imb.: force 5.8% pme mesh/force 1.177 Step Time 18465000 36930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37588e+03 2.39630e+04 1.67167e+04 1.93254e+02 2.74995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37470e+04 -2.53165e+03 -1.48582e+05 5.57815e+02 -1.36304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51921e+04 -8.11116e+04 5.05994e+05 3.03858e+02 -3.03192e+01 Constr. rmsd 3.21074e-06 DD step 18469999 vol min/aver 0.356 load imb.: force 6.0% pme mesh/force 1.205 Step Time 18470000 36940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22906e+03 2.40533e+04 1.68067e+04 1.59319e+02 2.85551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35683e+04 -1.98812e+03 -1.49695e+05 6.00265e+02 -1.36548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50660e+04 -8.14817e+04 5.06268e+05 3.03164e+02 3.41868e+02 Constr. rmsd 3.13347e-06 DD step 18474999 vol min/aver 0.329 load imb.: force 7.8% pme mesh/force 1.149 Step Time 18475000 36950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28455e+03 2.39982e+04 1.67973e+04 1.68604e+02 2.78056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36522e+04 -2.67101e+03 -1.47752e+05 5.86563e+02 -1.35459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50752e+04 -8.03841e+04 5.06159e+05 3.03214e+02 -2.38276e+02 Constr. rmsd 3.19727e-06 DD step 18479999 vol min/aver 0.346 load imb.: force 8.3% pme mesh/force 1.271 Step Time 18480000 36960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61043e+03 2.39312e+04 1.70803e+04 1.47686e+02 2.80077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35349e+04 -2.37591e+03 -1.47730e+05 5.99991e+02 -1.34470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56109e+04 -7.88594e+04 5.06436e+05 3.06164e+02 -3.49570e+02 Constr. rmsd 3.21495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18484999 vol min/aver 0.302! load imb.: force 10.8% pme mesh/force 1.189 Step Time 18485000 36970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54249e+03 2.42224e+04 1.68415e+04 1.86910e+02 2.71431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36424e+04 -1.62056e+03 -1.48976e+05 6.28834e+02 -1.35103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49756e+04 -8.01274e+04 5.06749e+05 3.02666e+02 1.53222e+02 Constr. rmsd 3.16289e-06 DD step 18489999 vol min/aver 0.326 load imb.: force 4.9% pme mesh/force 1.187 Step Time 18490000 36980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38293e+03 2.38694e+04 1.67708e+04 1.73958e+02 2.88059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32546e+04 -2.42291e+03 -1.48581e+05 5.63249e+02 -1.35618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57118e+04 -7.99057e+04 5.06793e+05 3.06720e+02 3.67874e+00 Constr. rmsd 3.25860e-06 DD step 18494999 vol min/aver 0.327 load imb.: force 5.5% pme mesh/force 1.213 Step Time 18495000 36990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39888e+03 2.42810e+04 1.68170e+04 1.48752e+02 2.81692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33507e+04 -2.49102e+03 -1.48514e+05 5.92903e+02 -1.35301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49332e+04 -8.03674e+04 5.06940e+05 3.02433e+02 -1.28175e+02 Constr. rmsd 3.13297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18499999 vol min/aver 0.301! load imb.: force 6.2% pme mesh/force 1.196 Step Time 18500000 37000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41239e+03 2.43165e+04 1.65888e+04 1.95267e+02 2.75057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32302e+04 -1.70260e+03 -1.49422e+05 5.89125e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51471e+04 -8.03554e+04 5.07119e+05 3.03610e+02 8.07448e+01 Constr. rmsd 3.04149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18504999 vol min/aver 0.308! load imb.: force 8.0% pme mesh/force 1.292 Step Time 18505000 37010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40688e+03 2.41388e+04 1.66554e+04 1.96992e+02 2.73366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34951e+04 -1.76659e+03 -1.48303e+05 5.81183e+02 -1.34852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55743e+04 -7.92778e+04 5.07269e+05 3.05962e+02 3.71981e+02 Constr. rmsd 3.30910e-06 DD step 18509999 vol min/aver 0.363 load imb.: force 11.8% pme mesh/force 1.240 Step Time 18510000 37020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40006e+03 2.40011e+04 1.69281e+04 1.84767e+02 2.78728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32916e+04 -2.26992e+03 -1.49089e+05 5.82107e+02 -1.35767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48926e+04 -8.08741e+04 5.07553e+05 3.02210e+02 -8.49199e+01 Constr. rmsd 3.27213e-06 DD step 18514999 vol min/aver 0.341 load imb.: force 17.6% pme mesh/force 1.086 Step Time 18515000 37030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42191e+03 2.42237e+04 1.69649e+04 1.84855e+02 2.90241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34393e+04 -2.13232e+03 -1.48310e+05 5.73784e+02 -1.34610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52660e+04 -7.93438e+04 5.07612e+05 3.04265e+02 5.41330e+02 Constr. rmsd 3.10380e-06 DD step 18519999 vol min/aver 0.333 load imb.: force 6.0% pme mesh/force 1.205 Step Time 18520000 37040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32394e+03 2.38838e+04 1.68459e+04 1.54074e+02 2.85709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33293e+04 -2.53190e+03 -1.48822e+05 5.89579e+02 -1.36028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46232e+04 -8.14052e+04 5.07807e+05 3.00726e+02 -3.06675e+02 Constr. rmsd 3.12687e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18524999 vol min/aver 0.311! load imb.: force 6.4% pme mesh/force 1.227 Step Time 18525000 37050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46675e+03 2.39845e+04 1.69433e+04 1.60905e+02 2.86808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34306e+04 -2.76477e+03 -1.48369e+05 5.79270e+02 -1.35562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53646e+04 -8.01971e+04 5.07921e+05 3.04808e+02 -1.25953e+02 Constr. rmsd 3.27605e-06 DD step 18529999 vol min/aver 0.319 load imb.: force 5.7% pme mesh/force 1.173 Step Time 18530000 37060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43164e+03 2.43197e+04 1.69242e+04 1.70847e+02 2.83513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37830e+04 -1.83605e+03 -1.49049e+05 5.67559e+02 -1.35419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56173e+04 -7.98016e+04 5.08408e+05 3.06199e+02 2.35177e+02 Constr. rmsd 3.11937e-06 DD step 18534999 vol min/aver 0.341 load imb.: force 7.1% pme mesh/force 1.197 Step Time 18535000 37070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40535e+03 2.39678e+04 1.69782e+04 1.83716e+02 2.81517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39673e+04 -2.71908e+03 -1.48593e+05 5.83375e+02 -1.36346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48360e+04 -8.15102e+04 5.08440e+05 3.01898e+02 6.34870e+01 Constr. rmsd 3.12090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18539999 vol min/aver 0.302! load imb.: force 6.5% pme mesh/force 1.184 Step Time 18540000 37080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50458e+03 2.40156e+04 1.70248e+04 1.51590e+02 2.92872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38760e+04 -2.75849e+03 -1.48041e+05 5.86751e+02 -1.35463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56363e+04 -7.98268e+04 5.08403e+05 3.06304e+02 -2.82237e+02 Constr. rmsd 3.18660e-06 DD step 18544999 vol min/aver 0.340 load imb.: force 4.9% pme mesh/force 1.202 Step Time 18545000 37090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37529e+03 2.42702e+04 1.71624e+04 1.72800e+02 2.85055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38045e+04 -2.39581e+03 -1.47597e+05 6.06133e+02 -1.34360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49343e+04 -7.94260e+04 5.08322e+05 3.02439e+02 2.21755e+01 Constr. rmsd 3.03024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18549999 vol min/aver 0.291! load imb.: force 5.1% pme mesh/force 1.211 Step Time 18550000 37100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50947e+03 2.40885e+04 1.69800e+04 1.55841e+02 2.92049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35601e+04 -2.20403e+03 -1.48124e+05 6.08859e+02 -1.34625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50713e+04 -7.95540e+04 5.08555e+05 3.03193e+02 3.14216e+02 Constr. rmsd 3.09204e-06 DD step 18554999 vol min/aver 0.324 load imb.: force 6.0% pme mesh/force 1.227 Step Time 18555000 37110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50584e+03 2.38844e+04 1.69668e+04 1.74988e+02 2.74655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35921e+04 -2.34773e+03 -1.48068e+05 5.62058e+02 -1.35167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51588e+04 -8.00079e+04 5.08791e+05 3.03675e+02 -6.66142e+01 Constr. rmsd 3.23627e-06 DD step 18559999 vol min/aver 0.385 load imb.: force 5.1% pme mesh/force 1.210 Step Time 18560000 37120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18561e+03 2.38504e+04 1.66611e+04 1.72880e+02 2.85607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33574e+04 -1.63961e+03 -1.49426e+05 5.72565e+02 -1.36124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52510e+04 -8.08731e+04 5.08811e+05 3.04182e+02 1.06701e+02 Constr. rmsd 3.35006e-06 DD step 18564999 vol min/aver 0.393 load imb.: force 7.9% pme mesh/force 1.208 Step Time 18565000 37130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15129e+03 2.38881e+04 1.69608e+04 1.80470e+02 2.84075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33624e+04 -1.61764e+03 -1.49742e+05 6.34252e+02 -1.36066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48591e+04 -8.12072e+04 5.09006e+05 3.02025e+02 -1.05788e+02 Constr. rmsd 3.20922e-06 DD step 18569999 vol min/aver 0.382 load imb.: force 8.9% pme mesh/force 1.233 Step Time 18570000 37140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34465e+03 2.39294e+04 1.68700e+04 1.46347e+02 2.83138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39589e+04 -2.48623e+03 -1.47298e+05 6.28552e+02 -1.34993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48802e+04 -8.01131e+04 5.09235e+05 3.02141e+02 1.56040e+02 Constr. rmsd 3.01437e-06 DD step 18574999 vol min/aver 0.503 load imb.: force 5.1% pme mesh/force 1.218 Step Time 18575000 37150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53332e+03 2.36506e+04 1.70447e+04 1.92332e+02 2.89254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37068e+04 -2.27408e+03 -1.47571e+05 5.58202e+02 -1.34680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55273e+04 -7.91526e+04 5.09191e+05 3.05704e+02 -3.98635e+01 Constr. rmsd 3.39985e-06 DD step 18579999 vol min/aver 0.479 load imb.: force 9.2% pme mesh/force 1.198 Step Time 18580000 37160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41470e+03 2.41164e+04 1.69907e+04 1.67271e+02 2.91975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36011e+04 -2.68302e+03 -1.48372e+05 5.93073e+02 -1.35454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49858e+04 -8.04686e+04 5.09670e+05 3.02722e+02 -1.21300e+02 Constr. rmsd 3.03561e-06 DD step 18584999 vol min/aver 0.339 load imb.: force 5.0% pme mesh/force 1.185 Step Time 18585000 37170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47213e+03 2.41787e+04 1.70277e+04 1.76078e+02 2.85246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38624e+04 -1.74526e+03 -1.49177e+05 6.19484e+02 -1.35458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46192e+04 -8.08387e+04 5.09953e+05 3.00704e+02 2.52957e+02 Constr. rmsd 3.09583e-06 DD step 18589999 vol min/aver 0.341 load imb.: force 8.8% pme mesh/force 1.209 Step Time 18590000 37180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27285e+03 2.40085e+04 1.68954e+04 2.00847e+02 2.79612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35327e+04 -1.73717e+03 -1.49238e+05 5.82900e+02 -1.35751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49789e+04 -8.07723e+04 5.09819e+05 3.02685e+02 3.37367e+02 Constr. rmsd 3.18476e-06 DD step 18594999 vol min/aver 0.320 load imb.: force 7.0% pme mesh/force 1.177 Step Time 18595000 37190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46261e+03 2.40945e+04 1.69652e+04 1.71591e+02 2.77796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37735e+04 -1.84137e+03 -1.48730e+05 5.82118e+02 -1.35291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53292e+04 -7.99622e+04 5.10240e+05 3.04613e+02 -1.41972e+01 Constr. rmsd 3.19809e-06 DD step 18599999 vol min/aver 0.337 load imb.: force 6.6% pme mesh/force 1.208 Step Time 18600000 37200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26505e+03 2.39148e+04 1.70158e+04 1.66431e+02 2.83219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33075e+04 -2.16307e+03 -1.49407e+05 6.04361e+02 -1.36079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45642e+04 -8.15146e+04 5.10430e+05 3.00401e+02 -8.57450e+01 Constr. rmsd 3.04614e-06 DD step 18604999 vol min/aver 0.337 load imb.: force 4.6% pme mesh/force 1.229 Step Time 18605000 37210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43528e+03 2.38973e+04 1.72342e+04 1.61370e+02 2.72229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35751e+04 -2.91425e+03 -1.47731e+05 6.09218e+02 -1.35161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55460e+04 -7.96147e+04 5.10392e+05 3.05807e+02 -2.87296e+02 Constr. rmsd 3.13390e-06 DD step 18609999 vol min/aver 0.348 load imb.: force 8.0% pme mesh/force 1.200 Step Time 18610000 37220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35784e+03 2.36246e+04 1.69523e+04 1.77268e+02 2.84598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37629e+04 -2.09458e+03 -1.49645e+05 5.62240e+02 -1.36982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45611e+04 -8.24209e+04 5.10656e+05 3.00384e+02 2.51458e+02 Constr. rmsd 3.20939e-06 DD step 18614999 vol min/aver 0.336 load imb.: force 5.3% pme mesh/force 1.212 Step Time 18615000 37230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23012e+03 2.39554e+04 1.70474e+04 1.57179e+02 2.70635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39625e+04 -2.02636e+03 -1.49112e+05 5.92119e+02 -1.36412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48875e+04 -8.15245e+04 5.10699e+05 3.02181e+02 5.79883e+02 Constr. rmsd 3.22084e-06 DD step 18619999 vol min/aver 0.314 load imb.: force 7.2% pme mesh/force 1.183 Step Time 18620000 37240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32858e+03 2.41254e+04 1.71037e+04 1.54519e+02 2.79986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37067e+04 -1.99687e+03 -1.47882e+05 6.03328e+02 -1.34470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60374e+04 -7.84325e+04 5.10714e+05 3.08512e+02 -7.33421e+01 Constr. rmsd 3.27795e-06 DD step 18624999 vol min/aver 0.333 load imb.: force 5.5% pme mesh/force 1.268 Step Time 18625000 37250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32509e+03 2.34473e+04 1.70226e+04 1.30135e+02 2.79984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39167e+04 -2.61895e+03 -1.48433e+05 5.76347e+02 -1.36667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50723e+04 -8.15946e+04 5.11181e+05 3.03199e+02 1.02108e+02 Constr. rmsd 3.13471e-06 DD step 18629999 vol min/aver 0.331 load imb.: force 4.6% pme mesh/force 1.169 Step Time 18630000 37260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37125e+03 2.39021e+04 1.70193e+04 1.81601e+02 2.80799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35252e+04 -2.59353e+03 -1.47934e+05 5.97383e+02 -1.35173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51920e+04 -7.99814e+04 5.11035e+05 3.03858e+02 -4.53198e+00 Constr. rmsd 3.12699e-06 DD step 18634999 vol min/aver 0.333 load imb.: force 9.1% pme mesh/force 1.212 Step Time 18635000 37270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18512e+03 2.38844e+04 1.67555e+04 1.42314e+02 2.82401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35717e+04 -2.35945e+03 -1.48396e+05 6.11795e+02 -1.35924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45869e+04 -8.13375e+04 5.11179e+05 3.00526e+02 6.06825e+02 Constr. rmsd 3.09263e-06 DD step 18639999 vol min/aver 0.320 load imb.: force 6.7% pme mesh/force 1.196 Step Time 18640000 37280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40846e+03 2.44045e+04 1.70012e+04 1.71401e+02 2.86131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35267e+04 -2.51098e+03 -1.47096e+05 5.99426e+02 -1.33687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54867e+04 -7.82007e+04 5.11366e+05 3.05480e+02 5.72077e+01 Constr. rmsd 3.10771e-06 DD step 18644999 vol min/aver 0.357 load imb.: force 6.0% pme mesh/force 1.205 Step Time 18645000 37290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37028e+03 2.40047e+04 1.69040e+04 1.91398e+02 2.81682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37036e+04 -2.16942e+03 -1.48209e+05 5.67410e+02 -1.35227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57572e+04 -7.94699e+04 5.11534e+05 3.06969e+02 1.66980e+02 Constr. rmsd 3.33283e-06 DD step 18649999 vol min/aver 0.325 load imb.: force 5.2% pme mesh/force 1.172 Step Time 18650000 37300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37566e+03 2.36502e+04 1.70049e+04 1.85949e+02 2.81807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37143e+04 -2.85882e+03 -1.48931e+05 5.54111e+02 -1.36916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43954e+04 -8.25202e+04 5.11817e+05 2.99472e+02 -8.41236e+02 Constr. rmsd 3.07704e-06 DD step 18654999 vol min/aver 0.339 load imb.: force 7.9% pme mesh/force 1.172 Step Time 18655000 37310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43182e+03 2.40117e+04 1.70465e+04 2.08753e+02 2.77445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38853e+04 -2.77320e+03 -1.48413e+05 5.34106e+02 -1.36064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50173e+04 -8.10467e+04 5.12116e+05 3.02896e+02 -3.40656e+02 Constr. rmsd 3.08860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18659999 vol min/aver 0.339! load imb.: force 7.0% pme mesh/force 1.207 Step Time 18660000 37320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27804e+03 2.40714e+04 1.69020e+04 1.93713e+02 2.87590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34159e+04 -2.94715e+03 -1.48646e+05 5.74043e+02 -1.36114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53848e+04 -8.07289e+04 5.12139e+05 3.04919e+02 -4.39431e+02 Constr. rmsd 3.28843e-06 DD step 18664999 vol min/aver 0.336 load imb.: force 5.9% pme mesh/force 1.185 Step Time 18665000 37330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52032e+03 2.40292e+04 1.71275e+04 1.63590e+02 2.77640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35549e+04 -2.47095e+03 -1.48512e+05 5.91046e+02 -1.35329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52172e+04 -8.01122e+04 5.12224e+05 3.03996e+02 -3.24389e+02 Constr. rmsd 3.23173e-06 DD step 18669999 vol min/aver 0.345 load imb.: force 6.1% pme mesh/force 1.218 Step Time 18670000 37340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61693e+03 2.38083e+04 1.69240e+04 1.43087e+02 2.80167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34592e+04 -2.56046e+03 -1.48794e+05 5.66392e+02 -1.35953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47906e+04 -8.11623e+04 5.12384e+05 3.01647e+02 -4.01074e+02 Constr. rmsd 3.20249e-06 DD step 18674999 vol min/aver 0.361 load imb.: force 4.7% pme mesh/force 1.250 Step Time 18675000 37350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23787e+03 2.41055e+04 1.71389e+04 1.86469e+02 2.85810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35602e+04 -3.84715e+03 -1.46507e+05 5.61542e+02 -1.34826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48748e+04 -7.99513e+04 5.12472e+05 3.02111e+02 -3.21249e+01 Constr. rmsd 3.18796e-06 DD step 18679999 vol min/aver 0.352 load imb.: force 6.8% pme mesh/force 1.182 Step Time 18680000 37360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39746e+03 2.39715e+04 1.69175e+04 1.77027e+02 2.76030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35913e+04 -2.35839e+03 -1.48528e+05 5.79538e+02 -1.35674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58325e+04 -7.98415e+04 5.12795e+05 3.07384e+02 5.85633e+01 Constr. rmsd 3.22385e-06 DD step 18684999 vol min/aver 0.351 load imb.: force 8.3% pme mesh/force 1.191 Step Time 18685000 37370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60837e+03 2.43561e+04 1.71679e+04 1.78727e+02 2.85654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31401e+04 -2.49281e+03 -1.48328e+05 5.89484e+02 -1.34204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48338e+04 -7.93702e+04 5.13009e+05 3.01885e+02 -5.33849e+02 Constr. rmsd 3.05008e-06 DD step 18689999 vol min/aver 0.372 load imb.: force 8.9% pme mesh/force 1.284 Step Time 18690000 37380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20131e+03 2.39812e+04 1.71895e+04 2.17006e+02 2.84806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30273e+04 -2.88612e+03 -1.47748e+05 6.18375e+02 -1.34606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55130e+04 -7.90927e+04 5.13003e+05 3.05625e+02 4.71125e+01 Constr. rmsd 3.22331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18694999 vol min/aver 0.325! load imb.: force 7.8% pme mesh/force 1.213 Step Time 18695000 37390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27231e+03 2.41835e+04 1.69525e+04 1.62785e+02 2.81718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32544e+04 -1.61936e+03 -1.49960e+05 6.06246e+02 -1.35839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46690e+04 -8.11703e+04 5.13145e+05 3.00978e+02 2.80913e+02 Constr. rmsd 3.15252e-06 DD step 18699999 vol min/aver 0.329 load imb.: force 6.5% pme mesh/force 1.194 Step Time 18700000 37400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29804e+03 2.36061e+04 1.69481e+04 1.68080e+02 2.86991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33039e+04 -2.12764e+03 -1.49362e+05 5.99782e+02 -1.36303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53416e+04 -8.09617e+04 5.13343e+05 3.04681e+02 1.58680e+02 Constr. rmsd 3.14978e-06 DD step 18704999 vol min/aver 0.335 load imb.: force 7.6% pme mesh/force 1.217 Step Time 18705000 37410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45798e+03 2.37405e+04 1.70295e+04 1.48927e+02 2.72728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33300e+04 -2.32807e+03 -1.48830e+05 6.37497e+02 -1.35747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45782e+04 -8.11686e+04 5.13738e+05 3.00478e+02 -4.31757e+02 Constr. rmsd 3.08653e-06 DD step 18709999 vol min/aver 0.371 load imb.: force 6.7% pme mesh/force 1.180 Step Time 18710000 37420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45074e+03 2.41593e+04 1.70179e+04 1.87022e+02 2.83185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35088e+04 -2.12819e+03 -1.48290e+05 6.05601e+02 -1.34675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50723e+04 -7.96023e+04 5.13538e+05 3.03199e+02 -1.42269e+02 Constr. rmsd 3.03844e-06 DD step 18714999 vol min/aver 0.366 load imb.: force 7.7% pme mesh/force 1.211 Step Time 18715000 37430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25153e+03 2.45223e+04 1.68251e+04 1.83069e+02 2.80357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33175e+04 -2.30612e+03 -1.48421e+05 5.89625e+02 -1.34869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53785e+04 -7.94907e+04 5.13671e+05 3.04884e+02 -3.82304e+02 Constr. rmsd 3.21530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18719999 vol min/aver 0.309! load imb.: force 7.8% pme mesh/force 1.202 Step Time 18720000 37440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44252e+03 2.35562e+04 1.68048e+04 1.24831e+02 2.72340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31290e+04 -2.19533e+03 -1.49649e+05 5.79065e+02 -1.36742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45935e+04 -8.21489e+04 5.13948e+05 3.00562e+02 -1.39104e+02 Constr. rmsd 3.14340e-06 DD step 18724999 vol min/aver 0.325 load imb.: force 5.7% pme mesh/force 1.224 Step Time 18725000 37450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30504e+03 2.42895e+04 1.69432e+04 1.73478e+02 2.76100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34728e+04 -2.01340e+03 -1.48912e+05 6.11074e+02 -1.35315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47823e+04 -8.05329e+04 5.14185e+05 3.01602e+02 4.01342e+02 Constr. rmsd 3.25857e-06 DD step 18729999 vol min/aver 0.329 load imb.: force 5.0% pme mesh/force 1.217 Step Time 18730000 37460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41995e+03 2.39306e+04 1.69951e+04 1.84824e+02 2.81710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33230e+04 -2.77599e+03 -1.48133e+05 5.94038e+02 -1.35290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50594e+04 -8.02308e+04 5.14402e+05 3.03127e+02 5.22313e+01 Constr. rmsd 3.18133e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18734999 vol min/aver 0.313! load imb.: force 8.1% pme mesh/force 1.182 Step Time 18735000 37470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46493e+03 2.38766e+04 1.69612e+04 1.90841e+02 2.80273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31607e+04 -2.52304e+03 -1.48614e+05 5.60656e+02 -1.35441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56443e+04 -7.97968e+04 5.14584e+05 3.06348e+02 -1.64396e+02 Constr. rmsd 3.34762e-06 DD step 18739999 vol min/aver 0.332 load imb.: force 6.4% pme mesh/force 1.181 Step Time 18740000 37480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29034e+03 2.46838e+04 1.67490e+04 1.79355e+02 2.74904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34061e+04 -1.73585e+03 -1.49848e+05 5.97483e+02 -1.35741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49941e+04 -8.07468e+04 5.14685e+05 3.02768e+02 1.08821e+02 Constr. rmsd 3.21306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18744999 vol min/aver 0.310! load imb.: force 17.5% pme mesh/force 1.032 Step Time 18745000 37490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46701e+03 2.40809e+04 1.71479e+04 1.84035e+02 2.80896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33142e+04 -2.53731e+03 -1.48760e+05 5.86120e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51958e+04 -8.01408e+04 5.14991e+05 3.03878e+02 1.92504e+02 Constr. rmsd 3.28191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18749999 vol min/aver 0.292! load imb.: force 8.3% pme mesh/force 1.181 Step Time 18750000 37500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28649e+03 2.42269e+04 1.70321e+04 1.37952e+02 2.83450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33110e+04 -2.57441e+03 -1.48804e+05 5.69451e+02 -1.35602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46066e+04 -8.09956e+04 5.15173e+05 3.00635e+02 3.43584e+02 Constr. rmsd 3.16246e-06 DD step 18754999 vol min/aver 0.322 load imb.: force 4.9% pme mesh/force 1.237 Step Time 18755000 37510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49067e+03 2.38187e+04 1.70202e+04 1.52097e+02 2.75515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31504e+04 -2.47365e+03 -1.48305e+05 5.66740e+02 -1.35125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53775e+04 -7.97479e+04 5.15084e+05 3.04879e+02 2.24909e+02 Constr. rmsd 3.32912e-06 DD step 18759999 vol min/aver 0.340 load imb.: force 8.3% pme mesh/force 1.263 Step Time 18760000 37520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36212e+03 2.42914e+04 1.70630e+04 1.57723e+02 2.80438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34399e+04 -2.18439e+03 -1.47996e+05 5.52018e+02 -1.34389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47899e+04 -7.95993e+04 5.15189e+05 3.01644e+02 -1.42552e+01 Constr. rmsd 3.19505e-06 DD step 18764999 vol min/aver 0.316 load imb.: force 8.9% pme mesh/force 1.290 Step Time 18765000 37530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49707e+03 2.41849e+04 1.70368e+04 1.75595e+02 2.86504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35080e+04 -2.61856e+03 -1.47783e+05 6.14431e+02 -1.34536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40747e+04 -8.04616e+04 5.15355e+05 2.97706e+02 3.15347e+01 Constr. rmsd 3.28025e-06 DD step 18769999 vol min/aver 0.317 load imb.: force 6.0% pme mesh/force 1.233 Step Time 18770000 37540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23205e+03 2.43635e+04 1.68246e+04 1.68075e+02 2.80882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36246e+04 -2.25717e+03 -1.47850e+05 5.67924e+02 -1.34767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58889e+04 -7.88782e+04 5.15472e+05 3.07694e+02 3.82119e+02 Constr. rmsd 3.32578e-06 DD step 18774999 vol min/aver 0.342 load imb.: force 6.3% pme mesh/force 1.218 Step Time 18775000 37550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35479e+03 2.41303e+04 1.69430e+04 1.49806e+02 2.77987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36023e+04 -1.70686e+03 -1.49582e+05 6.08810e+02 -1.35924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43399e+04 -8.15845e+04 5.15840e+05 2.99166e+02 1.46644e+02 Constr. rmsd 3.10246e-06 DD step 18779999 vol min/aver 0.331 load imb.: force 14.0% pme mesh/force 1.193 Step Time 18780000 37560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25284e+03 2.39574e+04 1.68235e+04 1.50508e+02 2.71560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35492e+04 -1.87578e+03 -1.49030e+05 5.77315e+02 -1.35978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49748e+04 -8.10034e+04 5.16176e+05 3.02662e+02 3.82247e+02 Constr. rmsd 3.31771e-06 DD step 18784999 vol min/aver 0.344 load imb.: force 6.3% pme mesh/force 1.227 Step Time 18785000 37570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18482e+03 2.38507e+04 1.69841e+04 1.69758e+02 2.78784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38395e+04 -2.68499e+03 -1.47216e+05 5.98817e+02 -1.35165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48070e+04 -8.03576e+04 5.15966e+05 3.01738e+02 -6.28527e+01 Constr. rmsd 3.11030e-06 DD step 18789999 vol min/aver 0.392 load imb.: force 7.3% pme mesh/force 1.201 Step Time 18790000 37580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31799e+03 2.47567e+04 1.67731e+04 1.91852e+02 2.82406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33444e+04 -2.29263e+03 -1.47850e+05 5.62033e+02 -1.34061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53411e+04 -7.87198e+04 5.16268e+05 3.04678e+02 9.34678e+01 Constr. rmsd 3.33692e-06 DD step 18794999 vol min/aver 0.360 load imb.: force 8.0% pme mesh/force 1.249 Step Time 18795000 37590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41256e+03 2.47021e+04 1.69578e+04 1.67016e+02 2.83117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40860e+04 -2.73374e+03 -1.46843e+05 5.48066e+02 -1.34044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55977e+04 -7.84464e+04 5.16339e+05 3.06091e+02 -1.41445e+02 Constr. rmsd 3.17733e-06 DD step 18799999 vol min/aver 0.327 load imb.: force 5.5% pme mesh/force 1.198 Step Time 18800000 37600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35180e+03 2.38939e+04 1.69739e+04 1.52055e+02 2.75343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38934e+04 -2.57226e+03 -1.47592e+05 5.46517e+02 -1.35386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41341e+04 -8.12515e+04 5.16573e+05 2.98033e+02 -3.43985e+02 Constr. rmsd 3.09056e-06 DD step 18804999 vol min/aver 0.311 load imb.: force 5.3% pme mesh/force 1.326 Step Time 18805000 37610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47440e+03 2.40926e+04 1.68996e+04 1.33815e+02 2.82745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35989e+04 -2.46202e+03 -1.47769e+05 5.70071e+02 -1.34832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59458e+04 -7.88859e+04 5.16724e+05 3.08008e+02 1.87784e+02 Constr. rmsd 3.18367e-06 DD step 18809999 vol min/aver 0.317 load imb.: force 6.2% pme mesh/force 1.221 Step Time 18810000 37620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57370e+03 2.37018e+04 1.70804e+04 1.94829e+02 2.82951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41787e+04 -2.28204e+03 -1.48137e+05 5.65804e+02 -1.35651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39769e+04 -8.16745e+04 5.16869e+05 2.97168e+02 -8.23614e+01 Constr. rmsd 3.09071e-06 DD step 18814999 vol min/aver 0.312 load imb.: force 5.6% pme mesh/force 1.214 Step Time 18815000 37630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33350e+03 2.35806e+04 1.69735e+04 1.58580e+02 2.82674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38320e+04 -2.03540e+03 -1.48810e+05 5.71131e+02 -1.36234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45182e+04 -8.17154e+04 5.16993e+05 3.00148e+02 2.38134e+02 Constr. rmsd 3.08469e-06 DD step 18819999 vol min/aver 0.328 load imb.: force 5.6% pme mesh/force 1.214 Step Time 18820000 37640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43903e+03 2.37248e+04 1.69145e+04 1.97308e+02 2.85171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37621e+04 -2.48249e+03 -1.47933e+05 5.67974e+02 -1.35483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49691e+04 -8.05135e+04 5.17055e+05 3.02630e+02 2.44293e+01 Constr. rmsd 3.20312e-06 DD step 18824999 vol min/aver 0.349 load imb.: force 6.2% pme mesh/force 1.226 Step Time 18825000 37650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42125e+03 2.34502e+04 1.68550e+04 1.51690e+02 2.78289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37508e+04 -2.07524e+03 -1.48630e+05 5.78285e+02 -1.36217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45411e+04 -8.16754e+04 5.17492e+05 3.00274e+02 3.51229e+02 Constr. rmsd 3.18461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18829999 vol min/aver 0.305! load imb.: force 5.9% pme mesh/force 1.185 Step Time 18830000 37660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30213e+03 2.39525e+04 1.66098e+04 1.47741e+02 2.77095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34414e+04 -1.74439e+03 -1.49063e+05 5.66602e+02 -1.35899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45657e+04 -8.13332e+04 5.17486e+05 3.00410e+02 4.18577e+02 Constr. rmsd 3.14604e-06 DD step 18834999 vol min/aver 0.355 load imb.: force 8.7% pme mesh/force 1.205 Step Time 18835000 37670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26839e+03 2.40855e+04 1.69759e+04 2.11210e+02 2.73704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35776e+04 -2.50712e+03 -1.48307e+05 5.60122e+02 -1.35553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51535e+04 -8.03997e+04 5.17478e+05 3.03645e+02 -1.79586e+02 Constr. rmsd 3.01037e-06 DD step 18839999 vol min/aver 0.361 load imb.: force 7.0% pme mesh/force 1.220 Step Time 18840000 37680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55095e+03 2.36990e+04 1.70689e+04 2.00280e+02 2.82338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34990e+04 -1.73493e+03 -1.48259e+05 6.23801e+02 -1.34527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53893e+04 -7.91376e+04 5.17561e+05 3.04944e+02 -3.15110e+02 Constr. rmsd 3.22961e-06 DD step 18844999 vol min/aver 0.338 load imb.: force 7.8% pme mesh/force 1.186 Step Time 18845000 37690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33164e+03 2.40799e+04 1.71585e+04 1.60212e+02 2.96295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32666e+04 -1.67000e+03 -1.49501e+05 5.50285e+02 -1.35194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47240e+04 -8.04702e+04 5.17871e+05 3.01281e+02 2.80661e+02 Constr. rmsd 3.14731e-06 DD step 18849999 vol min/aver 0.336 load imb.: force 5.7% pme mesh/force 1.184 Step Time 18850000 37700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44452e+03 2.38806e+04 1.68229e+04 1.84698e+02 2.84764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34891e+04 -2.22450e+03 -1.48578e+05 5.73951e+02 -1.35537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48925e+04 -8.06443e+04 5.17726e+05 3.02209e+02 -2.73252e+02 Constr. rmsd 3.12509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18854999 vol min/aver 0.292! load imb.: force 7.0% pme mesh/force 1.258 Step Time 18855000 37710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30252e+03 2.42987e+04 1.70420e+04 1.47064e+02 2.81973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39140e+04 -2.79692e+03 -1.47595e+05 5.97525e+02 -1.35099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50935e+04 -8.00052e+04 5.18266e+05 3.03315e+02 -3.47183e+02 Constr. rmsd 3.04459e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18859999 vol min/aver 0.299! load imb.: force 6.2% pme mesh/force 1.248 Step Time 18860000 37720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33785e+03 2.38724e+04 1.70654e+04 1.87752e+02 2.77481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35461e+04 -2.11142e+03 -1.48534e+05 5.48317e+02 -1.35405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46065e+04 -8.07980e+04 5.18434e+05 3.00634e+02 9.99848e+00 Constr. rmsd 3.12054e-06 DD step 18864999 vol min/aver 0.343 load imb.: force 6.1% pme mesh/force 1.228 Step Time 18865000 37730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51188e+03 2.34548e+04 1.69681e+04 1.78011e+02 2.81126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31732e+04 -2.03289e+03 -1.49802e+05 6.39122e+02 -1.36445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40611e+04 -8.23835e+04 5.18640e+05 2.97631e+02 -1.48672e+01 Constr. rmsd 3.06700e-06 DD step 18869999 vol min/aver 0.328 load imb.: force 8.1% pme mesh/force 1.210 Step Time 18870000 37740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37112e+03 2.41730e+04 1.70133e+04 1.49425e+02 2.69062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37757e+04 -2.30808e+03 -1.47651e+05 5.69823e+02 -1.34767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50743e+04 -7.96928e+04 5.18603e+05 3.03210e+02 -1.10228e+02 Constr. rmsd 3.15748e-06 DD step 18874999 vol min/aver 0.370 load imb.: force 6.0% pme mesh/force 1.238 Step Time 18875000 37750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32358e+03 2.39101e+04 1.69716e+04 1.61844e+02 2.88450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36964e+04 -2.18894e+03 -1.48555e+05 5.96999e+02 -1.35592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48759e+04 -8.07156e+04 5.18577e+05 3.02117e+02 -6.43920e+01 Constr. rmsd 3.08526e-06 DD step 18879999 vol min/aver 0.323 load imb.: force 13.3% pme mesh/force 1.228 Step Time 18880000 37760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18922e+03 2.37375e+04 1.70823e+04 1.58388e+02 2.88150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38130e+04 -2.33067e+03 -1.48115e+05 5.79659e+02 -1.35630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46704e+04 -8.09600e+04 5.18921e+05 3.00986e+02 -1.88762e+02 Constr. rmsd 3.06886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18884999 vol min/aver 0.299! load imb.: force 8.4% pme mesh/force 1.200 Step Time 18885000 37770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18978e+03 2.43243e+04 1.70653e+04 1.52911e+02 2.79986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35905e+04 -1.61580e+03 -1.49178e+05 5.90590e+02 -1.35261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53305e+04 -7.99308e+04 5.19153e+05 3.04620e+02 5.34478e+02 Constr. rmsd 3.11386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18889999 vol min/aver 0.298! load imb.: force 6.8% pme mesh/force 1.192 Step Time 18890000 37780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47162e+03 2.40487e+04 1.70455e+04 1.69705e+02 2.73621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37456e+04 -1.98422e+03 -1.48345e+05 5.96047e+02 -1.35007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47419e+04 -8.02655e+04 5.19198e+05 3.01379e+02 -4.83641e+01 Constr. rmsd 3.11960e-06 DD step 18894999 vol min/aver 0.327 load imb.: force 8.4% pme mesh/force 1.236 Step Time 18895000 37790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46110e+03 2.38146e+04 1.69511e+04 1.59786e+02 2.82310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36051e+04 -2.28277e+03 -1.49123e+05 5.31263e+02 -1.36270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50572e+04 -8.12124e+04 5.19583e+05 3.03116e+02 3.34336e+02 Constr. rmsd 3.10395e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 18899999 vol min/aver 0.296! load imb.: force 7.1% pme mesh/force 1.195 Step Time 18900000 37800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55611e+03 2.38163e+04 1.70669e+04 1.63446e+02 2.79853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34602e+04 -2.52867e+03 -1.48895e+05 5.56968e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45944e+04 -8.13313e+04 5.19656e+05 3.00568e+02 -4.12651e+02 Constr. rmsd 3.17194e-06 DD step 18904999 vol min/aver 0.322 load imb.: force 5.6% pme mesh/force 1.206 Step Time 18905000 37810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24757e+03 2.40022e+04 1.70734e+04 1.84473e+02 2.92801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34061e+04 -2.34615e+03 -1.48812e+05 5.97551e+02 -1.35531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52374e+04 -8.02935e+04 5.19945e+05 3.04108e+02 2.34689e+02 Constr. rmsd 3.22869e-06 DD step 18909999 vol min/aver 0.309 load imb.: force 6.2% pme mesh/force 1.182 Step Time 18910000 37820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29766e+03 2.43090e+04 1.70443e+04 1.80815e+02 2.86794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36832e+04 -2.32528e+03 -1.48477e+05 5.80704e+02 -1.35205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55623e+04 -7.96428e+04 5.20031e+05 3.05896e+02 3.02794e+02 Constr. rmsd 3.16179e-06 DD step 18914999 vol min/aver 0.336 load imb.: force 5.1% pme mesh/force 1.259 Step Time 18915000 37830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49092e+03 2.42565e+04 1.70881e+04 1.78377e+02 2.74215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37102e+04 -2.07270e+03 -1.47931e+05 5.78321e+02 -1.34379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54422e+04 -7.89368e+04 5.20179e+05 3.05235e+02 -2.30258e+02 Constr. rmsd 3.15475e-06 DD step 18919999 vol min/aver 0.407 load imb.: force 5.5% pme mesh/force 1.273 Step Time 18920000 37840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34935e+03 2.39694e+04 1.72161e+04 2.10866e+02 2.86147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34839e+04 -2.79201e+03 -1.47831e+05 5.85817e+02 -1.34914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55612e+04 -7.93529e+04 5.20296e+05 3.05890e+02 -3.39017e+02 Constr. rmsd 3.16000e-06 DD step 18924999 vol min/aver 0.416 load imb.: force 5.8% pme mesh/force 1.261 Step Time 18925000 37850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30160e+03 2.40834e+04 1.69505e+04 1.58550e+02 2.83874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37825e+04 -2.81741e+03 -1.47576e+05 6.07135e+02 -1.35236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51950e+04 -8.00410e+04 5.20334e+05 3.03874e+02 1.73920e+02 Constr. rmsd 3.19905e-06 DD step 18929999 vol min/aver 0.340 load imb.: force 7.1% pme mesh/force 1.223 Step Time 18930000 37860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21011e+03 2.39332e+04 1.68152e+04 2.41944e+02 2.86185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36012e+04 -2.44932e+03 -1.48451e+05 5.91296e+02 -1.35848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52907e+04 -8.05572e+04 5.20522e+05 3.04401e+02 1.18387e+02 Constr. rmsd 3.10586e-06 DD step 18934999 vol min/aver 0.389 load imb.: force 7.5% pme mesh/force 1.233 Step Time 18935000 37870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33636e+03 2.43437e+04 1.70201e+04 1.42645e+02 2.82352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34226e+04 -2.16603e+03 -1.48920e+05 5.97491e+02 -1.35244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51829e+04 -8.00615e+04 5.20752e+05 3.03808e+02 4.97356e+01 Constr. rmsd 3.24956e-06 DD step 18939999 vol min/aver 0.388 load imb.: force 7.7% pme mesh/force 1.228 Step Time 18940000 37880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37382e+03 2.37809e+04 1.69629e+04 1.69842e+02 2.74559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37617e+04 -2.56670e+03 -1.48377e+05 5.89307e+02 -1.36083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44311e+04 -8.16517e+04 5.20748e+05 2.99668e+02 -4.09299e+02 Constr. rmsd 3.14731e-06 DD step 18944999 vol min/aver 0.332 load imb.: force 7.0% pme mesh/force 1.182 Step Time 18945000 37890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37967e+03 2.40704e+04 1.69057e+04 2.08247e+02 2.74211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38232e+04 -1.92469e+03 -1.48460e+05 6.03206e+02 -1.35298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61710e+04 -7.91275e+04 5.20923e+05 3.09247e+02 2.32926e+02 Constr. rmsd 3.18267e-06 DD step 18949999 vol min/aver 0.370 load imb.: force 6.9% pme mesh/force 1.179 Step Time 18950000 37900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33529e+03 2.40269e+04 1.72243e+04 1.28756e+02 2.87937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36299e+04 -2.27472e+03 -1.47918e+05 6.05049e+02 -1.34623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46815e+04 -7.99414e+04 5.21081e+05 3.01047e+02 -4.64867e+02 Constr. rmsd 3.21577e-06 DD step 18954999 vol min/aver 0.384 load imb.: force 5.9% pme mesh/force 1.284 Step Time 18955000 37910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59417e+03 2.42971e+04 1.69126e+04 1.37742e+02 2.74547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39566e+04 -1.53365e+03 -1.48943e+05 5.63890e+02 -1.35182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56631e+04 -7.95193e+04 5.21194e+05 3.06451e+02 -3.69298e+02 Constr. rmsd 3.29471e-06 DD step 18959999 vol min/aver 0.387 load imb.: force 5.8% pme mesh/force 1.177 Step Time 18960000 37920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37788e+03 2.47000e+04 1.68477e+04 1.78059e+02 2.81120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33677e+04 -2.80828e+03 -1.47978e+05 5.65213e+02 -1.34674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46966e+04 -7.99778e+04 5.21732e+05 3.01130e+02 -3.45654e+01 Constr. rmsd 3.09436e-06 DD step 18964999 vol min/aver 0.344 load imb.: force 3.5% pme mesh/force 1.218 Step Time 18965000 37930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38991e+03 2.37964e+04 1.69485e+04 1.77414e+02 2.88327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35523e+04 -2.27131e+03 -1.49071e+05 5.95232e+02 -1.36104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46628e+04 -8.14414e+04 5.21809e+05 3.00944e+02 4.88900e+01 Constr. rmsd 3.24721e-06 DD step 18969999 vol min/aver 0.339 load imb.: force 6.9% pme mesh/force 1.211 Step Time 18970000 37940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43630e+03 2.39051e+04 1.69490e+04 1.78256e+02 2.85848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34624e+04 -2.90196e+03 -1.48344e+05 5.78012e+02 -1.35804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40884e+04 -8.17152e+04 5.21874e+05 2.97781e+02 -1.04670e+02 Constr. rmsd 3.06605e-06 DD step 18974999 vol min/aver 0.330 load imb.: force 5.9% pme mesh/force 1.203 Step Time 18975000 37950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42537e+03 2.40257e+04 1.69170e+04 1.61395e+02 2.93209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33683e+04 -2.77433e+03 -1.48366e+05 5.83120e+02 -1.35464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52943e+04 -8.01699e+04 5.22095e+05 3.04421e+02 -9.69392e+01 Constr. rmsd 3.26855e-06 DD step 18979999 vol min/aver 0.314 load imb.: force 5.4% pme mesh/force 1.212 Step Time 18980000 37960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38762e+03 2.40534e+04 1.70063e+04 1.55379e+02 2.83957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34307e+04 -3.08183e+03 -1.47705e+05 5.81245e+02 -1.35194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54731e+04 -7.97210e+04 5.22140e+05 3.05405e+02 -2.88279e+02 Constr. rmsd 3.09114e-06 DD step 18984999 vol min/aver 0.311 load imb.: force 7.4% pme mesh/force 1.218 Step Time 18985000 37970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30948e+03 2.39412e+04 1.70191e+04 1.65159e+02 2.82346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34269e+04 -3.03880e+03 -1.48009e+05 5.57644e+02 -1.35659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52236e+04 -8.04351e+04 5.22342e+05 3.04032e+02 -1.27115e+02 Constr. rmsd 3.35700e-06 DD step 18989999 vol min/aver 0.323 load imb.: force 8.1% pme mesh/force 1.208 Step Time 18990000 37980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46087e+03 2.41456e+04 1.69806e+04 1.83606e+02 2.79632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33399e+04 -1.99391e+03 -1.49056e+05 5.47887e+02 -1.35275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51863e+04 -8.00887e+04 5.22299e+05 3.03826e+02 2.35639e+02 Constr. rmsd 3.39760e-06 DD step 18994999 vol min/aver 0.324 load imb.: force 6.4% pme mesh/force 1.237 Step Time 18995000 37990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27695e+03 2.40653e+04 1.70301e+04 1.91897e+02 2.70836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35175e+04 -2.14696e+03 -1.48516e+05 5.93755e+02 -1.35314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54844e+04 -7.98294e+04 5.22541e+05 3.05467e+02 -4.45074e+01 Constr. rmsd 3.30099e-06 DD step 18999999 vol min/aver 0.319 load imb.: force 5.1% pme mesh/force 1.330 Step Time 19000000 38000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47302e+03 2.41750e+04 1.70288e+04 1.45920e+02 2.74293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35880e+04 -2.75362e+03 -1.48291e+05 5.56879e+02 -1.35510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47386e+04 -8.07712e+04 5.22798e+05 3.01361e+02 -4.78398e+02 Constr. rmsd 3.22873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19004999 vol min/aver 0.290! load imb.: force 6.9% pme mesh/force 1.254 Step Time 19005000 38010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36563e+03 2.42211e+04 1.69930e+04 1.95181e+02 2.77971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30151e+04 -2.62649e+03 -1.48503e+05 5.92130e+02 -1.34998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53774e+04 -7.96207e+04 5.22909e+05 3.04878e+02 7.11603e+00 Constr. rmsd 3.24000e-06 DD step 19009999 vol min/aver 0.388 load imb.: force 7.6% pme mesh/force 1.227 Step Time 19010000 38020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36373e+03 2.40341e+04 1.69061e+04 1.92038e+02 2.87529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37028e+04 -2.11813e+03 -1.48160e+05 5.59208e+02 -1.35051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51426e+04 -7.99083e+04 5.23146e+05 3.03586e+02 7.07669e+02 Constr. rmsd 3.20194e-06 DD step 19014999 vol min/aver 0.398 load imb.: force 5.5% pme mesh/force 1.236 Step Time 19015000 38030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32671e+03 2.38679e+04 1.68526e+04 1.95671e+02 2.82235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33758e+04 -2.03131e+03 -1.48842e+05 6.04364e+02 -1.35579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52356e+04 -8.03437e+04 5.23107e+05 3.04097e+02 -3.56467e+02 Constr. rmsd 3.21109e-06 DD step 19019999 vol min/aver 0.363 load imb.: force 6.5% pme mesh/force 1.222 Step Time 19020000 38040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50344e+03 2.43216e+04 1.70060e+04 1.55179e+02 2.78972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38854e+04 -2.53846e+03 -1.48607e+05 5.99347e+02 -1.35656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51809e+04 -8.04746e+04 5.23596e+05 3.03797e+02 -2.76029e+02 Constr. rmsd 3.20585e-06 DD step 19024999 vol min/aver 0.397 load imb.: force 6.7% pme mesh/force 1.219 Step Time 19025000 38050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12381e+03 2.39870e+04 1.67457e+04 1.65743e+02 2.78143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32081e+04 -2.58526e+03 -1.47975e+05 5.85050e+02 -1.35380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53432e+04 -8.00369e+04 5.23655e+05 3.04690e+02 -2.01583e+02 Constr. rmsd 3.15242e-06 DD step 19029999 vol min/aver 0.393 load imb.: force 6.4% pme mesh/force 1.195 Step Time 19030000 38060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52815e+03 2.40898e+04 1.69005e+04 2.01373e+02 2.73799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38368e+04 -3.04169e+03 -1.47768e+05 5.76771e+02 -1.35612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47672e+04 -8.08450e+04 5.24003e+05 3.01519e+02 -1.49277e+02 Constr. rmsd 3.14658e-06 DD step 19034999 vol min/aver 0.347 load imb.: force 7.5% pme mesh/force 1.230 Step Time 19035000 38070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39124e+03 2.38782e+04 1.67543e+04 1.59062e+02 2.74657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31068e+04 -2.37317e+03 -1.48427e+05 5.92319e+02 -1.35385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53387e+04 -8.00462e+04 5.23866e+05 3.04665e+02 7.84901e+01 Constr. rmsd 3.29527e-06 DD step 19039999 vol min/aver 0.332 load imb.: force 9.8% pme mesh/force 1.205 Step Time 19040000 38080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50114e+03 2.40652e+04 1.68041e+04 1.56860e+02 2.74718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34187e+04 -1.85939e+03 -1.49390e+05 5.50748e+02 -1.35843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47153e+04 -8.11277e+04 5.24060e+05 3.01233e+02 -4.00866e+02 Constr. rmsd 3.23776e-06 DD step 19044999 vol min/aver 0.407 load imb.: force 5.6% pme mesh/force 1.296 Step Time 19045000 38090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33715e+03 2.39702e+04 1.67383e+04 1.76303e+02 2.85639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35927e+04 -2.13392e+03 -1.48738e+05 6.41548e+02 -1.35744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46003e+04 -8.11440e+04 5.24172e+05 3.00600e+02 2.16260e+02 Constr. rmsd 3.15859e-06 DD step 19049999 vol min/aver 0.352 load imb.: force 6.3% pme mesh/force 1.222 Step Time 19050000 38100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22443e+03 2.40762e+04 1.68970e+04 1.93255e+02 2.85906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33264e+04 -2.56799e+03 -1.48211e+05 5.99128e+02 -1.35256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47136e+04 -8.05427e+04 5.24428e+05 3.01224e+02 2.71165e+02 Constr. rmsd 3.17904e-06 DD step 19054999 vol min/aver 0.355 load imb.: force 4.3% pme mesh/force 1.238 Step Time 19055000 38110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22568e+03 2.43795e+04 1.67480e+04 1.87219e+02 2.79742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35264e+04 -2.64820e+03 -1.48409e+05 5.79342e+02 -1.35666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54188e+04 -8.02477e+04 5.24596e+05 3.05106e+02 3.13747e+01 Constr. rmsd 3.22977e-06 DD step 19059999 vol min/aver 0.335 load imb.: force 8.5% pme mesh/force 1.234 Step Time 19060000 38120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34402e+03 2.40677e+04 1.69681e+04 1.66604e+02 2.77446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37033e+04 -2.35959e+03 -1.48456e+05 5.68219e+02 -1.35630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53455e+04 -8.02842e+04 5.24521e+05 3.04703e+02 -1.09193e-01 Constr. rmsd 3.22823e-06 DD step 19064999 vol min/aver 0.320 load imb.: force 7.1% pme mesh/force 1.205 Step Time 19065000 38130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42201e+03 2.39709e+04 1.70542e+04 2.11492e+02 2.81587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36485e+04 -2.76887e+03 -1.47636e+05 5.57646e+02 -1.35021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49991e+04 -8.00217e+04 5.24640e+05 3.02796e+02 -1.01070e+02 Constr. rmsd 3.17237e-06 DD step 19069999 vol min/aver 0.307 load imb.: force 4.9% pme mesh/force 1.221 Step Time 19070000 38140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56130e+03 2.43024e+04 1.70804e+04 2.16879e+02 2.82988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37046e+04 -2.84635e+03 -1.48093e+05 5.88393e+02 -1.35065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44606e+04 -8.06039e+04 5.25025e+05 2.99831e+02 -1.57712e+02 Constr. rmsd 3.02751e-06 DD step 19074999 vol min/aver 0.300 load imb.: force 5.4% pme mesh/force 1.253 Step Time 19075000 38150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29760e+03 2.43865e+04 1.70897e+04 1.59153e+02 2.79310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34602e+04 -2.80568e+03 -1.47427e+05 5.80034e+02 -1.34387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52838e+04 -7.91035e+04 5.25257e+05 3.04363e+02 2.03718e+02 Constr. rmsd 3.28092e-06 DD step 19079999 vol min/aver 0.323 load imb.: force 5.7% pme mesh/force 1.190 Step Time 19080000 38160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52273e+03 2.39215e+04 1.67888e+04 1.49113e+02 2.84435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34907e+04 -2.41231e+03 -1.48706e+05 5.92084e+02 -1.35790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52697e+04 -8.05203e+04 5.25358e+05 3.04285e+02 4.91665e+02 Constr. rmsd 3.18226e-06 DD step 19084999 vol min/aver 0.327 load imb.: force 8.2% pme mesh/force 1.234 Step Time 19085000 38170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45836e+03 2.41995e+04 1.67707e+04 1.73614e+02 2.80946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37833e+04 -2.62085e+03 -1.47394e+05 5.76618e+02 -1.34810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55935e+04 -7.92161e+04 5.25467e+05 3.06068e+02 -1.83990e+01 Constr. rmsd 3.38914e-06 DD step 19089999 vol min/aver 0.328 load imb.: force 8.2% pme mesh/force 1.180 Step Time 19090000 38180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24613e+03 2.41797e+04 1.71116e+04 1.72172e+02 2.82817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40599e+04 -2.37479e+03 -1.46822e+05 5.88274e+02 -1.34131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48771e+04 -7.92537e+04 5.25348e+05 3.02124e+02 2.21684e+02 Constr. rmsd 3.15136e-06 DD step 19094999 vol min/aver 0.318 load imb.: force 8.7% pme mesh/force 1.188 Step Time 19095000 38190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45552e+03 2.39549e+04 1.70203e+04 1.58790e+02 2.91397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35391e+04 -2.71576e+03 -1.48144e+05 6.13601e+02 -1.35282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54190e+04 -7.98630e+04 5.25662e+05 3.05107e+02 -1.48151e+02 Constr. rmsd 3.15896e-06 DD step 19099999 vol min/aver 0.310 load imb.: force 6.4% pme mesh/force 1.199 Step Time 19100000 38200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50839e+03 2.39907e+04 1.68506e+04 1.61966e+02 2.76989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34985e+04 -2.81814e+03 -1.47968e+05 5.61787e+02 -1.35442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37610e+04 -8.16806e+04 5.25940e+05 2.95979e+02 9.56413e+01 Constr. rmsd 3.09200e-06 DD step 19104999 vol min/aver 0.354 load imb.: force 6.4% pme mesh/force 1.194 Step Time 19105000 38210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29102e+03 2.36751e+04 1.70035e+04 1.47003e+02 2.90093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34291e+04 -2.48502e+03 -1.49188e+05 5.77157e+02 -1.36508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44354e+04 -8.20724e+04 5.25983e+05 2.99692e+02 -2.45001e+02 Constr. rmsd 3.08597e-06 DD step 19109999 vol min/aver 0.355 load imb.: force 5.4% pme mesh/force 1.210 Step Time 19110000 38220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61144e+03 2.40705e+04 1.71275e+04 1.59312e+02 2.81091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33043e+04 -2.02426e+03 -1.49413e+05 5.80787e+02 -1.35381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47656e+04 -8.06151e+04 5.26096e+05 3.01510e+02 -2.17982e+02 Constr. rmsd 3.06105e-06 DD step 19114999 vol min/aver 0.317 load imb.: force 6.9% pme mesh/force 1.157 Step Time 19115000 38230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46654e+03 2.43488e+04 1.70129e+04 1.83899e+02 2.77150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36607e+04 -2.81146e+03 -1.48008e+05 5.83646e+02 -1.35112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52309e+04 -7.98814e+04 5.26402e+05 3.04072e+02 -1.56938e+02 Constr. rmsd 3.13356e-06 DD step 19119999 vol min/aver 0.337 load imb.: force 11.3% pme mesh/force 1.190 Step Time 19120000 38240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36266e+03 2.37539e+04 1.70994e+04 1.73023e+02 2.75743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37017e+04 -2.45543e+03 -1.48446e+05 5.93182e+02 -1.35864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45354e+04 -8.13283e+04 5.26443e+05 3.00243e+02 1.67661e+01 Constr. rmsd 3.19366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19124999 vol min/aver 0.308! load imb.: force 6.0% pme mesh/force 1.244 Step Time 19125000 38250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33648e+03 2.38758e+04 1.70001e+04 1.71628e+02 2.72345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37628e+04 -2.77779e+03 -1.47614e+05 5.50633e+02 -1.35496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48840e+04 -8.06120e+04 5.26599e+05 3.02162e+02 -3.79562e+02 Constr. rmsd 3.17772e-06 DD step 19129999 vol min/aver 0.312 load imb.: force 9.3% pme mesh/force 1.180 Step Time 19130000 38260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49045e+03 2.37330e+04 1.70784e+04 1.84113e+02 2.83362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34020e+04 -2.80618e+03 -1.48388e+05 5.71033e+02 -1.35705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47320e+04 -8.09732e+04 5.26744e+05 3.01325e+02 -6.09566e+01 Constr. rmsd 3.23389e-06 DD step 19134999 vol min/aver 0.341 load imb.: force 5.5% pme mesh/force 1.213 Step Time 19135000 38270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39834e+03 2.38675e+04 1.71998e+04 1.74449e+02 2.85213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37386e+04 -2.10064e+03 -1.48636e+05 6.03847e+02 -1.35379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50646e+04 -8.03149e+04 5.26813e+05 3.03156e+02 -2.73629e+02 Constr. rmsd 3.30769e-06 DD step 19139999 vol min/aver 0.311 load imb.: force 8.1% pme mesh/force 1.181 Step Time 19140000 38280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31002e+03 2.38823e+04 1.70840e+04 1.88481e+02 2.92433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37951e+04 -2.60699e+03 -1.48123e+05 5.76141e+02 -1.35560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50914e+04 -8.04685e+04 5.27106e+05 3.03304e+02 6.80930e+01 Constr. rmsd 3.13793e-06 DD step 19144999 vol min/aver 0.318 load imb.: force 8.9% pme mesh/force 1.210 Step Time 19145000 38290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22769e+03 2.41814e+04 1.69796e+04 1.62247e+02 2.81732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33611e+04 -1.90969e+03 -1.48331e+05 5.81649e+02 -1.34652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52788e+04 -7.93730e+04 5.27138e+05 3.04336e+02 -9.20410e+01 Constr. rmsd 3.13742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19149999 vol min/aver 0.303! load imb.: force 5.9% pme mesh/force 1.195 Step Time 19150000 38300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45222e+03 2.39331e+04 1.67943e+04 2.12420e+02 2.79442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33928e+04 -1.88151e+03 -1.48692e+05 6.25074e+02 -1.35154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50076e+04 -8.01469e+04 5.27309e+05 3.02842e+02 -1.11952e+02 Constr. rmsd 3.23843e-06 DD step 19154999 vol min/aver 0.330 load imb.: force 5.8% pme mesh/force 1.203 Step Time 19155000 38310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54929e+03 2.37829e+04 1.69644e+04 1.88210e+02 2.80979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35239e+04 -2.46629e+03 -1.48148e+05 5.89669e+02 -1.35254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52549e+04 -7.99992e+04 5.27357e+05 3.04204e+02 -6.04491e+02 Constr. rmsd 3.05585e-06 DD step 19159999 vol min/aver 0.351 load imb.: force 6.1% pme mesh/force 1.203 Step Time 19160000 38320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40319e+03 2.42773e+04 1.69998e+04 1.91253e+02 2.82619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34783e+04 -2.48111e+03 -1.48403e+05 5.57462e+02 -1.35107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50662e+04 -8.00411e+04 5.27581e+05 3.03165e+02 9.16349e+01 Constr. rmsd 3.25287e-06 DD step 19164999 vol min/aver 0.336 load imb.: force 11.5% pme mesh/force 1.211 Step Time 19165000 38330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28698e+03 2.45635e+04 1.70885e+04 1.60769e+02 2.86672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36121e+04 -2.07864e+03 -1.48090e+05 5.90984e+02 -1.34223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43212e+04 -7.99022e+04 5.27570e+05 2.99064e+02 1.86521e+02 Constr. rmsd 3.07735e-06 DD step 19169999 vol min/aver 0.308 load imb.: force 6.3% pme mesh/force 1.228 Step Time 19170000 38340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46526e+03 2.34596e+04 1.71659e+04 1.63951e+02 2.96217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34746e+04 -2.31192e+03 -1.48336e+05 5.78507e+02 -1.35327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55597e+04 -7.97672e+04 5.27825e+05 3.05882e+02 1.10236e+02 Constr. rmsd 3.19521e-06 DD step 19174999 vol min/aver 0.316 load imb.: force 7.1% pme mesh/force 1.222 Step Time 19175000 38350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34841e+03 2.33344e+04 1.67889e+04 1.75219e+02 2.75689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36411e+04 -2.00735e+03 -1.48827e+05 6.06536e+02 -1.36466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45934e+04 -8.18722e+04 5.28090e+05 3.00562e+02 1.44767e+02 Constr. rmsd 3.22286e-06 DD step 19179999 vol min/aver 0.316 load imb.: force 8.4% pme mesh/force 1.229 Step Time 19180000 38360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35098e+03 2.45421e+04 1.67966e+04 1.86710e+02 2.80920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34633e+04 -2.71986e+03 -1.48461e+05 5.81798e+02 -1.35377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49526e+04 -8.04242e+04 5.28095e+05 3.02540e+02 -5.75601e+02 Constr. rmsd 3.14694e-06 DD step 19184999 vol min/aver 0.322 load imb.: force 5.8% pme mesh/force 1.247 Step Time 19185000 38370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39739e+03 2.45232e+04 1.69768e+04 1.62959e+02 2.80862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39751e+04 -2.57764e+03 -1.46580e+05 6.19921e+02 -1.33643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53611e+04 -7.82822e+04 5.28385e+05 3.04789e+02 -3.69326e+02 Constr. rmsd 3.19907e-06 DD step 19189999 vol min/aver 0.316 load imb.: force 9.4% pme mesh/force 1.327 Step Time 19190000 38380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64979e+03 2.42539e+04 1.67589e+04 1.66638e+02 2.83417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36562e+04 -2.06633e+03 -1.48837e+05 6.10951e+02 -1.35285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49762e+04 -8.03088e+04 5.28631e+05 3.02669e+02 -1.09841e+02 Constr. rmsd 3.09740e-06 DD step 19194999 vol min/aver 0.321 load imb.: force 8.5% pme mesh/force 1.228 Step Time 19195000 38390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40854e+03 2.37316e+04 1.70110e+04 1.39954e+02 2.91765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33801e+04 -2.42243e+03 -1.48958e+05 5.85585e+02 -1.35966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54185e+04 -8.05475e+04 5.28767e+05 3.05105e+02 2.38331e+01 Constr. rmsd 3.13283e-06 DD step 19199999 vol min/aver 0.334 load imb.: force 8.9% pme mesh/force 1.162 Step Time 19200000 38400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39925e+03 2.40748e+04 1.70084e+04 1.66675e+02 2.78522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30054e+04 -3.09500e+03 -1.47666e+05 6.15650e+02 -1.34716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50311e+04 -7.96854e+04 5.29010e+05 3.02972e+02 -1.56145e+02 Constr. rmsd 3.16343e-06 DD step 19204999 vol min/aver 0.344 load imb.: force 4.9% pme mesh/force 1.203 Step Time 19205000 38410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31319e+03 2.38797e+04 1.69001e+04 1.61614e+02 2.69326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35649e+04 -2.66018e+03 -1.47841e+05 5.44182e+02 -1.35574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47411e+04 -8.08330e+04 5.29027e+05 3.01375e+02 1.25237e+02 Constr. rmsd 3.19317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19209999 vol min/aver 0.322! load imb.: force 5.7% pme mesh/force 1.187 Step Time 19210000 38420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29735e+03 2.39286e+04 1.68458e+04 1.48745e+02 2.77030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33570e+04 -2.12067e+03 -1.49026e+05 5.91846e+02 -1.35921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49512e+04 -8.09695e+04 5.29176e+05 3.02532e+02 3.00695e+02 Constr. rmsd 3.15569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19214999 vol min/aver 0.309! load imb.: force 8.1% pme mesh/force 1.215 Step Time 19215000 38430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32004e+03 2.39516e+04 1.68466e+04 1.94800e+02 2.84874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29633e+04 -2.48361e+03 -1.48718e+05 5.72757e+02 -1.35430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53759e+04 -8.00542e+04 5.29484e+05 3.04870e+02 2.85889e+02 Constr. rmsd 3.22895e-06 DD step 19219999 vol min/aver 0.326 load imb.: force 7.2% pme mesh/force 1.254 Step Time 19220000 38440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18854e+03 2.37645e+04 1.68781e+04 2.00353e+02 2.81532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32951e+04 -2.24395e+03 -1.48415e+05 5.73677e+02 -1.35534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44705e+04 -8.10634e+04 5.29552e+05 2.99885e+02 2.58021e+02 Constr. rmsd 3.10148e-06 DD step 19224999 vol min/aver 0.336 load imb.: force 7.6% pme mesh/force 1.159 Step Time 19225000 38450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51166e+03 2.41312e+04 1.67381e+04 2.16397e+02 2.61475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34220e+04 -2.47782e+03 -1.48490e+05 6.01222e+02 -1.35577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49343e+04 -8.06422e+04 5.29816e+05 3.02439e+02 -5.13867e+02 Constr. rmsd 3.24371e-06 DD step 19229999 vol min/aver 0.319 load imb.: force 7.3% pme mesh/force 1.190 Step Time 19230000 38460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22410e+03 2.39207e+04 1.67057e+04 1.74557e+02 2.72463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35733e+04 -2.41262e+03 -1.48608e+05 6.03253e+02 -1.36241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52825e+04 -8.09587e+04 5.30064e+05 3.04356e+02 4.89474e+02 Constr. rmsd 3.22061e-06 DD step 19234999 vol min/aver 0.333 load imb.: force 7.8% pme mesh/force 1.204 Step Time 19235000 38470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34750e+03 2.36806e+04 1.68059e+04 1.41214e+02 2.85075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32412e+04 -2.77260e+03 -1.48517e+05 5.70012e+02 -1.36135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47883e+04 -8.13469e+04 5.30002e+05 3.01635e+02 -1.43653e+02 Constr. rmsd 3.18451e-06 DD step 19239999 vol min/aver 0.317 load imb.: force 7.6% pme mesh/force 1.190 Step Time 19240000 38480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37855e+03 2.43833e+04 1.69829e+04 1.75065e+02 2.79478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31942e+04 -1.67193e+03 -1.49457e+05 5.82878e+02 -1.35026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57849e+04 -7.92409e+04 5.30219e+05 3.07122e+02 1.11554e+02 Constr. rmsd 3.19784e-06 Writing checkpoint, step 19240300 at Tue Mar 7 23:42:19 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 19244999 vol min/aver 0.326! load imb.: force 5.9% pme mesh/force 1.238 Step Time 19245000 38490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30421e+03 2.37819e+04 1.68053e+04 1.72921e+02 2.82101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36128e+04 -2.99608e+03 -1.47440e+05 5.97148e+02 -1.35566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49503e+04 -8.06156e+04 5.30385e+05 3.02527e+02 -3.52207e+02 Constr. rmsd 3.13974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19249999 vol min/aver 0.302! load imb.: force 6.9% pme mesh/force 1.250 Step Time 19250000 38500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38802e+03 2.39123e+04 1.72049e+04 1.50504e+02 2.83945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37469e+04 -1.97690e+03 -1.48467e+05 5.73343e+02 -1.35123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62776e+04 -7.88450e+04 5.30342e+05 3.09834e+02 -1.23947e+02 Constr. rmsd 3.19656e-06 DD step 19254999 vol min/aver 0.354 load imb.: force 7.3% pme mesh/force 1.199 Step Time 19255000 38510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23105e+03 2.43301e+04 1.69700e+04 2.01259e+02 2.81629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39379e+04 -2.77415e+03 -1.47225e+05 6.02176e+02 -1.34786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59694e+04 -7.88163e+04 5.30726e+05 3.08137e+02 2.54299e+02 Constr. rmsd 3.28311e-06 DD step 19259999 vol min/aver 0.342 load imb.: force 8.4% pme mesh/force 1.207 Step Time 19260000 38520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46146e+03 2.44099e+04 1.70643e+04 1.62011e+02 2.82135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36780e+04 -2.47487e+03 -1.47839e+05 5.59691e+02 -1.34513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51386e+04 -7.93745e+04 5.30820e+05 3.03564e+02 5.26391e+01 Constr. rmsd 3.17958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19264999 vol min/aver 0.307! load imb.: force 6.9% pme mesh/force 1.183 Step Time 19265000 38530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18059e+03 2.44940e+04 1.70935e+04 2.09628e+02 2.86336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37535e+04 -1.82962e+03 -1.48930e+05 5.49273e+02 -1.35123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46630e+04 -8.04601e+04 5.30961e+05 3.00945e+02 8.49980e+02 Constr. rmsd 3.17462e-06 DD step 19269999 vol min/aver 0.313 load imb.: force 5.8% pme mesh/force 1.231 Step Time 19270000 38540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38655e+03 2.36571e+04 1.69111e+04 1.62405e+02 2.77492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37358e+04 -2.49176e+03 -1.49061e+05 5.37364e+02 -1.36859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46159e+04 -8.22427e+04 5.31375e+05 3.00686e+02 -4.31366e+02 Constr. rmsd 3.19382e-06 DD step 19274999 vol min/aver 0.332 load imb.: force 5.4% pme mesh/force 1.177 Step Time 19275000 38550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37250e+03 2.37836e+04 1.70571e+04 1.80839e+02 2.81644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35828e+04 -2.64524e+03 -1.49058e+05 5.91400e+02 -1.36484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50140e+04 -8.14705e+04 5.31527e+05 3.02878e+02 -2.93300e+01 Constr. rmsd 3.21340e-06 DD step 19279999 vol min/aver 0.336 load imb.: force 8.1% pme mesh/force 1.214 Step Time 19280000 38560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26703e+03 2.40864e+04 1.72023e+04 1.68093e+02 2.80287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37874e+04 -3.00358e+03 -1.47515e+05 5.67635e+02 -1.35211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49774e+04 -8.02341e+04 5.31431e+05 3.02676e+02 -4.37059e+02 Constr. rmsd 3.15117e-06 DD step 19284999 vol min/aver 0.374 load imb.: force 4.4% pme mesh/force 1.184 Step Time 19285000 38570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36535e+03 2.40331e+04 1.71259e+04 1.66902e+02 2.84381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33154e+04 -2.82097e+03 -1.47676e+05 5.58307e+02 -1.34719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59562e+04 -7.87627e+04 5.31422e+05 3.08065e+02 -1.49170e+02 Constr. rmsd 3.24051e-06 DD step 19289999 vol min/aver 0.342 load imb.: force 9.6% pme mesh/force 1.232 Step Time 19290000 38580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47510e+03 2.42288e+04 1.69655e+04 1.62949e+02 2.83295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33541e+04 -2.19802e+03 -1.48545e+05 6.18628e+02 -1.34813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54405e+04 -7.93725e+04 5.31935e+05 3.05226e+02 1.43777e+01 Constr. rmsd 3.29491e-06 DD step 19294999 vol min/aver 0.317 load imb.: force 6.4% pme mesh/force 1.247 Step Time 19295000 38590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41565e+03 2.41093e+04 1.72559e+04 1.82137e+02 2.89449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37065e+04 -2.16853e+03 -1.47921e+05 5.79052e+02 -1.34360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55685e+04 -7.87915e+04 5.31946e+05 3.05931e+02 3.18741e+02 Constr. rmsd 3.37460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19299999 vol min/aver 0.303! load imb.: force 6.9% pme mesh/force 1.192 Step Time 19300000 38600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41752e+03 2.38809e+04 1.71351e+04 1.48172e+02 2.83630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35551e+04 -3.20836e+03 -1.47329e+05 5.58531e+02 -1.35116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56352e+04 -7.94810e+04 5.32065e+05 3.06298e+02 -4.44410e+02 Constr. rmsd 3.31517e-06 DD step 19304999 vol min/aver 0.300 load imb.: force 6.9% pme mesh/force 1.204 Step Time 19305000 38610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42603e+03 2.36536e+04 1.70418e+04 1.69851e+02 2.81390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34831e+04 -2.31426e+03 -1.49006e+05 6.01973e+02 -1.36097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48655e+04 -8.12310e+04 5.32033e+05 3.02060e+02 -1.17828e+02 Constr. rmsd 3.14747e-06 DD step 19309999 vol min/aver 0.314 load imb.: force 7.5% pme mesh/force 1.172 Step Time 19310000 38620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39291e+03 2.37730e+04 1.70666e+04 1.46516e+02 2.84021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34003e+04 -2.80721e+03 -1.49129e+05 5.69071e+02 -1.36548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45797e+04 -8.19684e+04 5.32610e+05 3.00487e+02 -4.90866e+01 Constr. rmsd 3.28998e-06 DD step 19314999 vol min/aver 0.310 load imb.: force 5.4% pme mesh/force 1.284 Step Time 19315000 38630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17437e+03 2.45979e+04 1.69868e+04 1.55804e+02 2.80352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35102e+04 -1.90267e+03 -1.49028e+05 5.85538e+02 -1.35137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58571e+04 -7.92799e+04 5.32778e+05 3.07519e+02 4.46741e+02 Constr. rmsd 3.22414e-06 DD step 19319999 vol min/aver 0.311 load imb.: force 5.7% pme mesh/force 1.234 Step Time 19320000 38640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44583e+03 2.40236e+04 1.69214e+04 1.88952e+02 2.80031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34754e+04 -2.66144e+03 -1.48089e+05 5.75124e+02 -1.35271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53577e+04 -7.99132e+04 5.32956e+05 3.04770e+02 -1.07666e+02 Constr. rmsd 3.29308e-06 DD step 19324999 vol min/aver 0.319 load imb.: force 6.1% pme mesh/force 1.261 Step Time 19325000 38650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41868e+03 2.45554e+04 1.69407e+04 1.56402e+02 2.77465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32280e+04 -2.77591e+03 -1.48248e+05 5.65654e+02 -1.34841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48465e+04 -7.99941e+04 5.33078e+05 3.01955e+02 -4.80749e+02 Constr. rmsd 3.20961e-06 DD step 19329999 vol min/aver 0.342 load imb.: force 7.2% pme mesh/force 1.198 Step Time 19330000 38660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43883e+03 2.41257e+04 1.68231e+04 1.45788e+02 2.83702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34428e+04 -2.53322e+03 -1.48253e+05 6.22579e+02 -1.35236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54806e+04 -7.97555e+04 5.32966e+05 3.05447e+02 5.75315e+00 Constr. rmsd 3.14611e-06 DD step 19334999 vol min/aver 0.354 load imb.: force 6.4% pme mesh/force 1.251 Step Time 19335000 38670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43306e+03 2.39594e+04 1.70438e+04 1.78270e+02 2.74835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35138e+04 -2.19984e+03 -1.48616e+05 5.44385e+02 -1.35423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54382e+04 -7.99843e+04 5.33131e+05 3.05213e+02 -3.53420e+02 Constr. rmsd 3.13572e-06 DD step 19339999 vol min/aver 0.351 load imb.: force 6.6% pme mesh/force 1.228 Step Time 19340000 38680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19755e+03 2.40273e+04 1.69749e+04 1.57520e+02 2.83644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33930e+04 -3.11958e+03 -1.48189e+05 6.13473e+02 -1.35894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49611e+04 -8.09329e+04 5.33274e+05 3.02586e+02 -2.01424e+02 Constr. rmsd 3.26755e-06 DD step 19344999 vol min/aver 0.328 load imb.: force 9.2% pme mesh/force 1.200 Step Time 19345000 38690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36436e+03 2.41203e+04 1.68489e+04 1.47638e+02 2.81115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34681e+04 -2.28627e+03 -1.48804e+05 5.91339e+02 -1.35675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52737e+04 -8.04011e+04 5.33643e+05 3.04308e+02 5.85368e+01 Constr. rmsd 3.36582e-06 DD step 19349999 vol min/aver 0.309 load imb.: force 12.6% pme mesh/force 1.204 Step Time 19350000 38700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25035e+03 2.40555e+04 1.69988e+04 1.46275e+02 2.84185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35898e+04 -2.56551e+03 -1.48158e+05 5.77283e+02 -1.35443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50674e+04 -8.03759e+04 5.33707e+05 3.03172e+02 9.74782e+01 Constr. rmsd 3.18382e-06 DD step 19354999 vol min/aver 0.344 load imb.: force 12.6% pme mesh/force 1.180 Step Time 19355000 38710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33814e+03 2.39890e+04 1.66456e+04 1.44590e+02 2.89067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32488e+04 -2.32901e+03 -1.48361e+05 5.72594e+02 -1.35358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48379e+04 -8.05203e+04 5.33784e+05 3.01908e+02 2.32253e+02 Constr. rmsd 3.06237e-06 DD step 19359999 vol min/aver 0.384 load imb.: force 8.1% pme mesh/force 1.241 Step Time 19360000 38720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22179e+03 2.40961e+04 1.68514e+04 1.83118e+02 2.75797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37108e+04 -1.84383e+03 -1.48992e+05 5.60749e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57111e+04 -8.01645e+04 5.33950e+05 3.06715e+02 8.19965e+01 Constr. rmsd 3.23632e-06 DD step 19364999 vol min/aver 0.321 load imb.: force 7.0% pme mesh/force 1.175 Step Time 19365000 38730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37583e+03 2.41421e+04 1.69964e+04 1.81625e+02 2.74870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37971e+04 -2.20149e+03 -1.48870e+05 6.23782e+02 -1.35800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48711e+04 -8.09292e+04 5.34044e+05 3.02091e+02 -9.64381e+01 Constr. rmsd 3.25518e-06 DD step 19369999 vol min/aver 0.337 load imb.: force 8.3% pme mesh/force 1.208 Step Time 19370000 38740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48149e+03 2.40202e+04 1.69803e+04 1.71363e+02 2.83470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34064e+04 -2.15296e+03 -1.48515e+05 5.74257e+02 -1.35012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55122e+04 -7.95000e+04 5.34480e+05 3.05620e+02 7.79793e+01 Constr. rmsd 3.27032e-06 DD step 19374999 vol min/aver 0.340 load imb.: force 6.3% pme mesh/force 1.207 Step Time 19375000 38750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32676e+03 2.41219e+04 1.67582e+04 2.02371e+02 2.80390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31376e+04 -2.66200e+03 -1.48738e+05 6.05742e+02 -1.35719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50121e+04 -8.07067e+04 5.34538e+05 3.02867e+02 -2.15360e+02 Constr. rmsd 3.09568e-06 DD step 19379999 vol min/aver 0.321 load imb.: force 7.4% pme mesh/force 1.196 Step Time 19380000 38760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40698e+03 2.45817e+04 1.67250e+04 1.95278e+02 2.73556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32457e+04 -1.76562e+03 -1.48892e+05 5.29129e+02 -1.34730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54620e+04 -7.92678e+04 5.34681e+05 3.05344e+02 4.01172e+02 Constr. rmsd 3.13070e-06 DD step 19384999 vol min/aver 0.329 load imb.: force 8.8% pme mesh/force 1.246 Step Time 19385000 38770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43230e+03 2.39421e+04 1.68577e+04 1.59878e+02 2.82016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35308e+04 -2.29493e+03 -1.48719e+05 5.67034e+02 -1.35765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51951e+04 -8.05703e+04 5.34870e+05 3.03875e+02 2.38161e+02 Constr. rmsd 3.03384e-06 DD step 19389999 vol min/aver 0.312 load imb.: force 5.7% pme mesh/force 1.218 Step Time 19390000 38780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30063e+03 2.38993e+04 1.69039e+04 2.11294e+02 2.75758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31991e+04 -2.43379e+03 -1.48564e+05 5.71339e+02 -1.35553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51780e+04 -8.03752e+04 5.34919e+05 3.03780e+02 -2.25846e+02 Constr. rmsd 3.21577e-06 DD step 19394999 vol min/aver 0.336 load imb.: force 6.3% pme mesh/force 1.216 Step Time 19395000 38790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35959e+03 2.40429e+04 1.68943e+04 1.79280e+02 2.81889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30665e+04 -2.28354e+03 -1.48643e+05 5.13177e+02 -1.35185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52718e+04 -7.99130e+04 5.35162e+05 3.04297e+02 2.43090e+02 Constr. rmsd 3.25328e-06 DD step 19399999 vol min/aver 0.380 load imb.: force 5.4% pme mesh/force 1.202 Step Time 19400000 38800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42445e+03 2.42417e+04 1.71259e+04 1.82945e+02 2.85254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33761e+04 -2.70840e+03 -1.48323e+05 5.52392e+02 -1.35028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47958e+04 -8.02321e+04 5.35398e+05 3.01676e+02 -1.10901e+02 Constr. rmsd 3.02320e-06 DD step 19404999 vol min/aver 0.395 load imb.: force 5.4% pme mesh/force 1.241 Step Time 19405000 38810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56190e+03 2.39851e+04 1.69379e+04 1.63086e+02 2.94750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34952e+04 -2.59294e+03 -1.48259e+05 5.76620e+02 -1.35175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55554e+04 -7.96196e+04 5.35558e+05 3.05858e+02 -4.87164e+01 Constr. rmsd 3.09699e-06 DD step 19409999 vol min/aver 0.349 load imb.: force 8.9% pme mesh/force 1.169 Step Time 19410000 38820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37850e+03 2.42381e+04 1.68960e+04 1.46010e+02 2.79516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36893e+04 -3.07358e+03 -1.47589e+05 5.48228e+02 -1.35350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49644e+04 -8.03856e+04 5.35769e+05 3.02605e+02 4.50959e+01 Constr. rmsd 3.11855e-06 DD step 19414999 vol min/aver 0.332 load imb.: force 6.0% pme mesh/force 1.173 Step Time 19415000 38830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34006e+03 2.39274e+04 1.68129e+04 1.68089e+02 2.86617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33231e+04 -2.28325e+03 -1.48912e+05 5.71943e+02 -1.35832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46825e+04 -8.11491e+04 5.35746e+05 3.01052e+02 5.44891e+01 Constr. rmsd 3.09714e-06 DD step 19419999 vol min/aver 0.349 load imb.: force 6.8% pme mesh/force 1.206 Step Time 19420000 38840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36321e+03 2.43416e+04 1.67221e+04 1.63504e+02 2.87539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32267e+04 -2.69712e+03 -1.48254e+05 5.79078e+02 -1.35133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49309e+04 -8.02020e+04 5.36088e+05 3.02420e+02 -5.88663e+01 Constr. rmsd 3.27725e-06 DD step 19424999 vol min/aver 0.349 load imb.: force 7.5% pme mesh/force 1.207 Step Time 19425000 38850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31667e+03 2.38449e+04 1.68515e+04 1.79358e+02 2.85462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33414e+04 -2.83480e+03 -1.48128e+05 5.81701e+02 -1.35675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48240e+04 -8.08514e+04 5.36250e+05 3.01831e+02 -1.96365e+02 Constr. rmsd 3.15861e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19429999 vol min/aver 0.323! load imb.: force 8.2% pme mesh/force 1.215 Step Time 19430000 38860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42216e+03 2.38998e+04 1.70841e+04 1.73083e+02 2.80868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38172e+04 -2.75118e+03 -1.47601e+05 5.49504e+02 -1.35233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51836e+04 -8.00490e+04 5.36190e+05 3.03811e+02 -9.99680e+01 Constr. rmsd 3.19980e-06 DD step 19434999 vol min/aver 0.338 load imb.: force 8.9% pme mesh/force 1.254 Step Time 19435000 38870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35789e+03 2.37278e+04 1.68225e+04 1.57687e+02 2.81604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34919e+04 -2.20079e+03 -1.48311e+05 5.38027e+02 -1.35584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56564e+04 -7.99275e+04 5.36174e+05 3.06414e+02 -1.67905e+02 Constr. rmsd 3.19861e-06 DD step 19439999 vol min/aver 0.335 load imb.: force 6.3% pme mesh/force 1.204 Step Time 19440000 38880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31318e+03 2.37452e+04 1.68076e+04 1.60872e+02 2.84128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35759e+04 -3.39434e+03 -1.47798e+05 5.69932e+02 -1.36330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49234e+04 -8.14064e+04 5.36550e+05 3.02379e+02 1.13917e+02 Constr. rmsd 3.23302e-06 DD step 19444999 vol min/aver 0.312 load imb.: force 5.7% pme mesh/force 1.194 Step Time 19445000 38890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47974e+03 2.36522e+04 1.69212e+04 1.56897e+02 2.85849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30952e+04 -3.10802e+03 -1.48390e+05 5.36226e+02 -1.35989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50803e+04 -8.09084e+04 5.36912e+05 3.03243e+02 -4.24023e+02 Constr. rmsd 3.13702e-06 DD step 19449999 vol min/aver 0.315 load imb.: force 5.7% pme mesh/force 1.210 Step Time 19450000 38900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23890e+03 2.36101e+04 1.67319e+04 1.96968e+02 2.85312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28528e+04 -2.92487e+03 -1.48156e+05 6.21755e+02 -1.35681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50109e+04 -8.06706e+04 5.36845e+05 3.02860e+02 -2.36240e+02 Constr. rmsd 3.37263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19454999 vol min/aver 0.296! load imb.: force 7.7% pme mesh/force 1.250 Step Time 19455000 38910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37700e+03 2.36716e+04 1.67129e+04 1.95389e+02 2.83612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31693e+04 -2.47832e+03 -1.48002e+05 6.24051e+02 -1.35232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43928e+04 -8.08396e+04 5.36745e+05 2.99457e+02 2.53881e+02 Constr. rmsd 3.02733e-06 DD step 19459999 vol min/aver 0.329 load imb.: force 8.1% pme mesh/force 1.179 Step Time 19460000 38920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29325e+03 2.37660e+04 1.68926e+04 1.58084e+02 2.85723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28150e+04 -2.06882e+03 -1.49518e+05 5.88934e+02 -1.35845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47900e+04 -8.10553e+04 5.37074e+05 3.01644e+02 -1.53829e+02 Constr. rmsd 3.23609e-06 DD step 19464999 vol min/aver 0.343 load imb.: force 6.7% pme mesh/force 1.194 Step Time 19465000 38930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38173e+03 2.42338e+04 1.67578e+04 1.77650e+02 2.73633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34612e+04 -2.31568e+03 -1.49381e+05 5.93293e+02 -1.36277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54202e+04 -8.08568e+04 5.37393e+05 3.05114e+02 -2.59320e+01 Constr. rmsd 3.20133e-06 DD step 19469999 vol min/aver 0.315 load imb.: force 5.8% pme mesh/force 1.183 Step Time 19470000 38940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23117e+03 2.37158e+04 1.68036e+04 1.85440e+02 2.91301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33276e+04 -1.14997e+03 -1.49996e+05 5.98007e+02 -1.36026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56050e+04 -8.04212e+04 5.37595e+05 3.06131e+02 7.87426e+02 Constr. rmsd 3.38119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19474999 vol min/aver 0.316! load imb.: force 6.7% pme mesh/force 1.221 Step Time 19475000 38950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32835e+03 2.37975e+04 1.68529e+04 1.39172e+02 2.90004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34240e+04 -2.10890e+03 -1.48269e+05 5.64419e+02 -1.35219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51926e+04 -8.00268e+04 5.37597e+05 3.03861e+02 -2.08970e+02 Constr. rmsd 3.13992e-06 DD step 19479999 vol min/aver 0.348 load imb.: force 6.5% pme mesh/force 1.175 Step Time 19480000 38960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31803e+03 2.38617e+04 1.71021e+04 1.80190e+02 2.80510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33841e+04 -1.95513e+03 -1.48723e+05 5.99258e+02 -1.35196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60713e+04 -7.91242e+04 5.37959e+05 3.08699e+02 1.79017e+02 Constr. rmsd 3.27809e-06 DD step 19484999 vol min/aver 0.329 load imb.: force 8.8% pme mesh/force 1.210 Step Time 19485000 38970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42898e+03 2.40567e+04 1.71166e+04 1.74742e+02 2.75082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36728e+04 -2.50627e+03 -1.47882e+05 6.08721e+02 -1.34925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48495e+04 -8.00752e+04 5.37830e+05 3.01972e+02 -5.39365e+02 Constr. rmsd 3.38392e-06 DD step 19489999 vol min/aver 0.300 load imb.: force 5.5% pme mesh/force 1.219 Step Time 19490000 38980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47299e+03 2.36897e+04 1.70211e+04 1.66701e+02 2.87092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34233e+04 -2.70619e+03 -1.47627e+05 5.61521e+02 -1.34973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50063e+04 -7.99670e+04 5.37905e+05 3.02835e+02 -9.08952e+01 Constr. rmsd 3.19478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19494999 vol min/aver 0.299! load imb.: force 7.4% pme mesh/force 1.181 Step Time 19495000 38990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45035e+03 2.40943e+04 1.68883e+04 1.55902e+02 2.89166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32800e+04 -1.82860e+03 -1.49229e+05 6.23230e+02 -1.35234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44915e+04 -8.07424e+04 5.38233e+05 3.00001e+02 2.44921e+02 Constr. rmsd 3.12049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19499999 vol min/aver 0.301! load imb.: force 6.8% pme mesh/force 1.202 Step Time 19500000 39000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23043e+03 2.42147e+04 1.68941e+04 1.60267e+02 2.92933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32957e+04 -2.71250e+03 -1.48294e+05 5.86032e+02 -1.35288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44153e+04 -8.08723e+04 5.38588e+05 2.99581e+02 1.50356e+02 Constr. rmsd 3.15678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19504999 vol min/aver 0.311! load imb.: force 4.3% pme mesh/force 1.224 Step Time 19505000 39010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43363e+03 2.42315e+04 1.69249e+04 1.74100e+02 2.73653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36578e+04 -2.28392e+03 -1.47862e+05 5.83908e+02 -1.34719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50840e+04 -7.96346e+04 5.38481e+05 3.03263e+02 -1.89906e+01 Constr. rmsd 3.18415e-06 DD step 19509999 vol min/aver 0.315 load imb.: force 7.8% pme mesh/force 1.195 Step Time 19510000 39020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53157e+03 2.43745e+04 1.69444e+04 1.70437e+02 2.73203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36704e+04 -2.40640e+03 -1.48057e+05 6.04080e+02 -1.34777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58066e+04 -7.89703e+04 5.38882e+05 3.07241e+02 1.67563e+02 Constr. rmsd 3.17464e-06 DD step 19514999 vol min/aver 0.319 load imb.: force 6.6% pme mesh/force 1.221 Step Time 19515000 39030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34549e+03 2.40109e+04 1.68161e+04 1.91197e+02 2.80786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35057e+04 -2.57344e+03 -1.48310e+05 5.53876e+02 -1.35664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48463e+04 -8.08172e+04 5.39016e+05 3.01955e+02 -8.92060e+01 Constr. rmsd 3.17265e-06 DD step 19519999 vol min/aver 0.319 load imb.: force 6.6% pme mesh/force 1.233 Step Time 19520000 39040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42794e+03 2.38500e+04 1.70509e+04 1.60987e+02 2.83531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31885e+04 -3.03461e+03 -1.48096e+05 5.70659e+02 -1.35424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53128e+04 -8.01107e+04 5.39405e+05 3.04523e+02 -2.54254e+02 Constr. rmsd 3.31750e-06 DD step 19524999 vol min/aver 0.312 load imb.: force 6.5% pme mesh/force 1.218 Step Time 19525000 39050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43285e+03 2.36424e+04 1.68617e+04 1.83949e+02 2.84775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30716e+04 -1.98004e+03 -1.49178e+05 5.59957e+02 -1.35701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46646e+04 -8.10362e+04 5.39558e+05 3.00954e+02 -1.22064e+02 Constr. rmsd 3.31965e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19529999 vol min/aver 0.300! load imb.: force 6.3% pme mesh/force 1.226 Step Time 19530000 39060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15617e+03 2.41506e+04 1.69096e+04 1.80617e+02 2.82922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34758e+04 -1.96738e+03 -1.49090e+05 6.00692e+02 -1.35706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49153e+04 -8.07910e+04 5.39611e+05 3.02334e+02 3.18870e+02 Constr. rmsd 3.16834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19534999 vol min/aver 0.300! load imb.: force 7.9% pme mesh/force 1.198 Step Time 19535000 39070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30155e+03 2.40376e+04 1.70033e+04 1.68252e+02 2.90659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36978e+04 -2.41223e+03 -1.47849e+05 5.80151e+02 -1.34961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52171e+04 -7.97442e+04 5.39597e+05 3.03996e+02 -2.92810e+02 Constr. rmsd 3.16858e-06 DD step 19539999 vol min/aver 0.305 load imb.: force 5.7% pme mesh/force 1.236 Step Time 19540000 39080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47194e+03 2.42172e+04 1.69303e+04 1.59021e+02 2.83597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37870e+04 -2.17522e+03 -1.48870e+05 5.77834e+02 -1.35640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50012e+04 -8.06387e+04 5.39961e+05 3.02807e+02 2.98644e+02 Constr. rmsd 3.14289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19544999 vol min/aver 0.299! load imb.: force 6.0% pme mesh/force 1.215 Step Time 19545000 39090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47900e+03 2.36003e+04 1.69736e+04 1.76014e+02 2.81349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37666e+04 -1.98712e+03 -1.49127e+05 5.90726e+02 -1.36248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46087e+04 -8.16392e+04 5.40141e+05 3.00646e+02 -3.99848e+01 Constr. rmsd 3.28044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19549999 vol min/aver 0.303! load imb.: force 8.0% pme mesh/force 1.155 Step Time 19550000 39100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41397e+03 2.39185e+04 1.69353e+04 1.99499e+02 2.78261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36354e+04 -2.27565e+03 -1.48814e+05 5.70605e+02 -1.35904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47957e+04 -8.11085e+04 5.40367e+05 3.01676e+02 1.95552e+02 Constr. rmsd 3.12042e-06 DD step 19554999 vol min/aver 0.329 load imb.: force 8.1% pme mesh/force 1.247 Step Time 19555000 39110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34422e+03 2.37822e+04 1.71320e+04 1.42187e+02 2.68045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37081e+04 -2.50986e+03 -1.48478e+05 5.69451e+02 -1.36045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48875e+04 -8.11577e+04 5.40341e+05 3.02181e+02 -2.34596e+02 Constr. rmsd 3.20282e-06 DD step 19559999 vol min/aver 0.314 load imb.: force 7.7% pme mesh/force 1.183 Step Time 19560000 39120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31264e+03 2.44182e+04 1.68615e+04 1.83669e+02 2.80745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36168e+04 -2.86337e+03 -1.47512e+05 6.01577e+02 -1.34807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49939e+04 -7.98135e+04 5.40301e+05 3.02767e+02 -1.46304e+02 Constr. rmsd 3.11425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19564999 vol min/aver 0.284! load imb.: force 5.7% pme mesh/force 1.228 Step Time 19565000 39130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27758e+03 2.39488e+04 1.70187e+04 2.14985e+02 2.95652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38134e+04 -2.93975e+03 -1.46670e+05 5.84717e+02 -1.34422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46049e+04 -7.98169e+04 5.40504e+05 3.00625e+02 7.07880e+01 Constr. rmsd 3.09313e-06 DD step 19569999 vol min/aver 0.355 load imb.: force 6.0% pme mesh/force 1.246 Step Time 19570000 39140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41998e+03 2.36638e+04 1.69905e+04 1.57487e+02 2.79035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37274e+04 -1.47840e+03 -1.49127e+05 5.57582e+02 -1.35753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54745e+04 -8.02788e+04 5.40621e+05 3.05413e+02 1.00782e+02 Constr. rmsd 3.28689e-06 DD step 19574999 vol min/aver 0.348 load imb.: force 9.5% pme mesh/force 1.198 Step Time 19575000 39150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42751e+03 2.39378e+04 1.69089e+04 1.85069e+02 2.91316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40663e+04 -2.73681e+03 -1.47419e+05 5.78496e+02 -1.35271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52487e+04 -8.00221e+04 5.40873e+05 3.04170e+02 4.52454e+02 Constr. rmsd 3.25073e-06 DD step 19579999 vol min/aver 0.321 load imb.: force 5.5% pme mesh/force 1.211 Step Time 19580000 39160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32522e+03 2.40249e+04 1.68470e+04 1.85039e+02 2.82700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38092e+04 -2.64130e+03 -1.47767e+05 5.82783e+02 -1.35426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50647e+04 -8.03608e+04 5.41102e+05 3.03157e+02 -1.98959e+02 Constr. rmsd 3.10820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19584999 vol min/aver 0.311! load imb.: force 5.0% pme mesh/force 1.230 Step Time 19585000 39170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26551e+03 2.43427e+04 1.68819e+04 1.57882e+02 2.79039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38524e+04 -2.55485e+03 -1.47360e+05 5.26664e+02 -1.34802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43886e+04 -8.04139e+04 5.41109e+05 2.99434e+02 -3.16741e+02 Constr. rmsd 3.22260e-06 DD step 19589999 vol min/aver 0.322 load imb.: force 4.4% pme mesh/force 1.206 Step Time 19590000 39180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42493e+03 2.38558e+04 1.69570e+04 1.64482e+02 2.84483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37844e+04 -2.01812e+03 -1.48514e+05 6.05388e+02 -1.35464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49326e+04 -8.05311e+04 5.41408e+05 3.02429e+02 2.22815e+02 Constr. rmsd 3.22668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19594999 vol min/aver 0.297! load imb.: force 7.1% pme mesh/force 1.196 Step Time 19595000 39190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32231e+03 2.43689e+04 1.68078e+04 1.51871e+02 2.80111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34097e+04 -1.79976e+03 -1.49323e+05 5.59714e+02 -1.35521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47103e+04 -8.08109e+04 5.41618e+05 3.01206e+02 7.67438e+02 Constr. rmsd 3.17912e-06 DD step 19599999 vol min/aver 0.306 load imb.: force 7.1% pme mesh/force 1.239 Step Time 19600000 39200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42283e+03 2.41866e+04 1.67957e+04 1.80217e+02 2.75510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35929e+04 -2.63513e+03 -1.47969e+05 5.87412e+02 -1.35269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52479e+04 -8.00213e+04 5.41554e+05 3.04165e+02 -4.81284e+01 Constr. rmsd 3.28646e-06 DD step 19604999 vol min/aver 0.437 load imb.: force 7.5% pme mesh/force 1.182 Step Time 19605000 39210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41091e+03 2.38404e+04 1.69690e+04 1.82554e+02 2.86881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35333e+04 -2.44977e+03 -1.47977e+05 5.66383e+02 -1.35122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46225e+04 -8.04997e+04 5.41826e+05 3.00722e+02 1.11853e+02 Constr. rmsd 3.17862e-06 DD step 19609999 vol min/aver 0.328 load imb.: force 5.9% pme mesh/force 1.205 Step Time 19610000 39220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21704e+03 2.38308e+04 1.68334e+04 1.26488e+02 2.74991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36160e+04 -2.17485e+03 -1.49044e+05 5.79606e+02 -1.36498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51029e+04 -8.13951e+04 5.42085e+05 3.03367e+02 1.28844e+02 Constr. rmsd 3.22341e-06 DD step 19614999 vol min/aver 0.241 load imb.: force 9.6% pme mesh/force 1.198 Step Time 19615000 39230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40028e+03 2.40677e+04 1.66190e+04 1.67431e+02 2.77994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36951e+04 -2.33939e+03 -1.48067e+05 5.77897e+02 -1.35490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49765e+04 -8.05132e+04 5.42254e+05 3.02671e+02 3.44575e+02 Constr. rmsd 3.21190e-06 DD step 19619999 vol min/aver 0.278 load imb.: force 22.5% pme mesh/force 1.036 Step Time 19620000 39240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40170e+03 2.43914e+04 1.69220e+04 1.90862e+02 2.81705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35531e+04 -2.61516e+03 -1.48149e+05 5.97683e+02 -1.34996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50603e+04 -7.99360e+04 5.42344e+05 3.03132e+02 5.99492e+01 Constr. rmsd 3.17515e-06 DD step 19624999 vol min/aver 0.386 load imb.: force 6.7% pme mesh/force 1.229 Step Time 19625000 39250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41554e+03 2.38358e+04 1.69032e+04 1.72404e+02 2.88974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37123e+04 -2.43955e+03 -1.47599e+05 5.88499e+02 -1.34945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59002e+04 -7.90452e+04 5.42447e+05 3.07757e+02 2.62303e+02 Constr. rmsd 3.33870e-06 DD step 19629999 vol min/aver 0.333 load imb.: force 8.4% pme mesh/force 1.187 Step Time 19630000 39260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32474e+03 2.37553e+04 1.69786e+04 1.50216e+02 2.89957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35547e+04 -2.42016e+03 -1.48467e+05 5.84946e+02 -1.35748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51573e+04 -8.05911e+04 5.42542e+05 3.03667e+02 2.70354e+02 Constr. rmsd 3.39387e-06 DD step 19634999 vol min/aver 0.318 load imb.: force 7.8% pme mesh/force 1.214 Step Time 19635000 39270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31324e+03 2.41979e+04 1.69691e+04 1.50704e+02 2.78436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35139e+04 -1.90567e+03 -1.49105e+05 5.78709e+02 -1.35530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46904e+04 -8.08398e+04 5.42706e+05 3.01096e+02 -2.59534e+01 Constr. rmsd 2.99423e-06 DD step 19639999 vol min/aver 0.314 load imb.: force 7.0% pme mesh/force 1.197 Step Time 19640000 39280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48306e+03 2.45243e+04 1.69686e+04 1.65690e+02 2.80877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37564e+04 -3.03233e+03 -1.46652e+05 6.21305e+02 -1.33868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56661e+04 -7.82024e+04 5.42961e+05 3.06468e+02 2.37787e+02 Constr. rmsd 3.29836e-06 DD step 19644999 vol min/aver 0.344 load imb.: force 6.4% pme mesh/force 1.230 Step Time 19645000 39290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11577e+03 2.39442e+04 1.69325e+04 1.80663e+02 2.76913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36966e+04 -2.61787e+03 -1.47407e+05 5.94456e+02 -1.35184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51842e+04 -8.00001e+04 5.42884e+05 3.03815e+02 -3.51792e+01 Constr. rmsd 3.24084e-06 DD step 19649999 vol min/aver 0.323 load imb.: force 8.1% pme mesh/force 1.140 Step Time 19650000 39300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37810e+03 2.39223e+04 1.68994e+04 1.61379e+02 2.91059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35600e+04 -2.57647e+03 -1.48295e+05 6.01509e+02 -1.35558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51532e+04 -8.04045e+04 5.43344e+05 3.03644e+02 2.18234e+02 Constr. rmsd 3.15171e-06 DD step 19654999 vol min/aver 0.328 load imb.: force 6.5% pme mesh/force 1.182 Step Time 19655000 39310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43020e+03 2.38690e+04 1.69840e+04 1.66699e+02 2.78024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35306e+04 -2.71142e+03 -1.48304e+05 5.31672e+02 -1.35784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48575e+04 -8.09263e+04 5.43560e+05 3.02016e+02 -3.30334e+02 Constr. rmsd 3.16795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19659999 vol min/aver 0.318! load imb.: force 11.7% pme mesh/force 1.230 Step Time 19660000 39320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24863e+03 2.38860e+04 1.70200e+04 2.24577e+02 2.88299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37944e+04 -1.65989e+03 -1.49378e+05 5.65123e+02 -1.36005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54121e+04 -8.05932e+04 5.43687e+05 3.05069e+02 7.30718e+02 Constr. rmsd 3.15604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19664999 vol min/aver 0.375! load imb.: force 7.1% pme mesh/force 1.195 Step Time 19665000 39330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49571e+03 2.39828e+04 1.69503e+04 1.59227e+02 2.80807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39741e+04 -2.42761e+03 -1.47844e+05 5.83932e+02 -1.35265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53431e+04 -7.99221e+04 5.43567e+05 3.04690e+02 -1.85429e+02 Constr. rmsd 3.17030e-06 DD step 19669999 vol min/aver 0.341 load imb.: force 6.4% pme mesh/force 1.292 Step Time 19670000 39340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40496e+03 2.40047e+04 1.67694e+04 1.87860e+02 2.80160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35549e+04 -2.06009e+03 -1.48394e+05 5.81084e+02 -1.35260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51311e+04 -8.01286e+04 5.43807e+05 3.03522e+02 -3.89015e+02 Constr. rmsd 3.12324e-06 DD step 19674999 vol min/aver 0.325 load imb.: force 6.8% pme mesh/force 1.202 Step Time 19675000 39350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34763e+03 2.42193e+04 1.68864e+04 1.61983e+02 2.77934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35982e+04 -2.00407e+03 -1.48684e+05 6.05425e+02 -1.35286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51070e+04 -8.01790e+04 5.43930e+05 3.03390e+02 2.68626e+02 Constr. rmsd 3.17032e-06 DD step 19679999 vol min/aver 0.367 load imb.: force 6.2% pme mesh/force 1.248 Step Time 19680000 39360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42308e+03 2.42258e+04 1.68467e+04 2.00636e+02 2.88855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32320e+04 -2.74789e+03 -1.47420e+05 5.71306e+02 -1.34244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59429e+04 -7.83010e+04 5.44124e+05 3.07992e+02 -1.25177e+02 Constr. rmsd 3.38782e-06 DD step 19684999 vol min/aver 0.329 load imb.: force 9.8% pme mesh/force 1.213 Step Time 19685000 39370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33863e+03 2.40246e+04 1.65882e+04 1.73109e+02 2.79475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33035e+04 -2.59458e+03 -1.47952e+05 5.95181e+02 -1.35336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54561e+04 -7.98796e+04 5.44221e+05 3.05311e+02 -6.76119e+01 Constr. rmsd 3.24065e-06 DD step 19689999 vol min/aver 0.347 load imb.: force 7.9% pme mesh/force 1.206 Step Time 19690000 39380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39865e+03 2.39089e+04 1.67253e+04 2.08971e+02 2.75535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32759e+04 -2.16106e+03 -1.49618e+05 5.40286e+02 -1.36517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51238e+04 -8.13936e+04 5.44661e+05 3.03482e+02 -1.80282e+02 Constr. rmsd 3.21597e-06 DD step 19694999 vol min/aver 0.321 load imb.: force 7.6% pme mesh/force 1.197 Step Time 19695000 39390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32999e+03 2.39041e+04 1.68543e+04 2.16470e+02 2.85150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35652e+04 -2.55172e+03 -1.48194e+05 5.24886e+02 -1.35630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50464e+04 -8.05837e+04 5.44705e+05 3.03056e+02 2.58572e+02 Constr. rmsd 3.40455e-06 DD step 19699999 vol min/aver 0.301 load imb.: force 6.0% pme mesh/force 1.183 Step Time 19700000 39400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36379e+03 2.40176e+04 1.67895e+04 1.89802e+02 2.83515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37572e+04 -2.56296e+03 -1.47958e+05 5.77241e+02 -1.35505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52826e+04 -8.02227e+04 5.44835e+05 3.04356e+02 -4.33861e+02 Constr. rmsd 3.17695e-06 DD step 19704999 vol min/aver 0.331 load imb.: force 5.1% pme mesh/force 1.206 Step Time 19705000 39410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36199e+03 2.37806e+04 1.67455e+04 2.06004e+02 2.83267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34781e+04 -2.24421e+03 -1.48463e+05 5.90521e+02 -1.35668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48088e+04 -8.08597e+04 5.45005e+05 3.01748e+02 3.32885e+02 Constr. rmsd 3.15176e-06 DD step 19709999 vol min/aver 0.362 load imb.: force 7.7% pme mesh/force 1.227 Step Time 19710000 39420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41348e+03 2.38169e+04 1.67215e+04 1.40392e+02 2.84342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34212e+04 -2.99823e+03 -1.47961e+05 5.62350e+02 -1.35882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46121e+04 -8.12703e+04 5.45393e+05 3.00665e+02 -5.48049e+01 Constr. rmsd 3.05997e-06 DD step 19714999 vol min/aver 0.334 load imb.: force 8.3% pme mesh/force 1.208 Step Time 19715000 39430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30130e+03 2.42290e+04 1.68268e+04 1.75547e+02 2.78915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34857e+04 -3.23490e+03 -1.47563e+05 5.60530e+02 -1.35401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54060e+04 -7.99951e+04 5.45252e+05 3.05036e+02 -6.64691e+02 Constr. rmsd 3.07031e-06 DD step 19719999 vol min/aver 0.368 load imb.: force 7.6% pme mesh/force 1.278 Step Time 19720000 39440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23007e+03 2.38336e+04 1.66869e+04 1.51329e+02 2.77929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39422e+04 -1.72805e+03 -1.49679e+05 5.39865e+02 -1.37128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48348e+04 -8.22935e+04 5.45535e+05 3.01891e+02 3.16524e+02 Constr. rmsd 3.29297e-06 DD step 19724999 vol min/aver 0.308 load imb.: force 7.5% pme mesh/force 1.180 Step Time 19725000 39450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27354e+03 2.35675e+04 1.68316e+04 1.56906e+02 2.81443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37933e+04 -1.46189e+03 -1.49790e+05 5.84840e+02 -1.36816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47299e+04 -8.20864e+04 5.45648e+05 3.01314e+02 3.58570e+02 Constr. rmsd 3.19324e-06 DD step 19729999 vol min/aver 0.297 load imb.: force 6.3% pme mesh/force 1.225 Step Time 19730000 39460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35758e+03 2.39768e+04 1.68525e+04 1.73566e+02 2.86876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38547e+04 -1.89535e+03 -1.48963e+05 5.61548e+02 -1.35922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57936e+04 -8.01288e+04 5.45817e+05 3.07169e+02 9.73648e+00 Constr. rmsd 3.16906e-06 DD step 19734999 vol min/aver 0.327 load imb.: force 6.0% pme mesh/force 1.259 Step Time 19735000 39470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42444e+03 2.37327e+04 1.70548e+04 1.99444e+02 2.75948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39294e+04 -2.84003e+03 -1.48107e+05 6.02243e+02 -1.36103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47656e+04 -8.13377e+04 5.46083e+05 3.01510e+02 -6.53268e+02 Constr. rmsd 3.14789e-06 DD step 19739999 vol min/aver 0.320 load imb.: force 10.3% pme mesh/force 1.192 Step Time 19740000 39480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36832e+03 2.43923e+04 1.69417e+04 1.73406e+02 2.74060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35026e+04 -2.89597e+03 -1.48110e+05 6.07357e+02 -1.35285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50049e+04 -8.02800e+04 5.46435e+05 3.02828e+02 -3.22079e+02 Constr. rmsd 3.19673e-06 DD step 19744999 vol min/aver 0.325 load imb.: force 8.0% pme mesh/force 1.209 Step Time 19745000 39490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48201e+03 2.36414e+04 1.68625e+04 1.59240e+02 2.85471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34431e+04 -2.21415e+03 -1.48622e+05 5.43766e+02 -1.35736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47316e+04 -8.10040e+04 5.46393e+05 3.01323e+02 -1.75053e+02 Constr. rmsd 3.17879e-06 DD step 19749999 vol min/aver 0.328 load imb.: force 5.5% pme mesh/force 1.235 Step Time 19750000 39500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31450e+03 2.40262e+04 1.69096e+04 1.95834e+02 2.85277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39627e+04 -3.00623e+03 -1.46634e+05 5.76700e+02 -1.34728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54805e+04 -7.92472e+04 5.46346e+05 3.05446e+02 3.71293e+02 Constr. rmsd 3.26328e-06 DD step 19754999 vol min/aver 0.314 load imb.: force 6.2% pme mesh/force 1.167 Step Time 19755000 39510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30932e+03 2.37560e+04 1.68632e+04 2.00106e+02 2.69915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36020e+04 -2.78453e+03 -1.47778e+05 5.82109e+02 -1.35754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47341e+04 -8.10201e+04 5.46440e+05 3.01337e+02 -8.09792e+02 Constr. rmsd 3.14202e-06 DD step 19759999 vol min/aver 0.338 load imb.: force 6.2% pme mesh/force 1.199 Step Time 19760000 39520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37762e+03 2.43439e+04 1.70051e+04 1.87915e+02 2.92992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36081e+04 -2.57857e+03 -1.47299e+05 5.85835e+02 -1.34056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56687e+04 -7.83870e+04 5.46569e+05 3.06482e+02 3.84152e+02 Constr. rmsd 3.08595e-06 DD step 19764999 vol min/aver 0.352 load imb.: force 13.2% pme mesh/force 1.131 Step Time 19765000 39530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38721e+03 2.41019e+04 1.68509e+04 1.69376e+02 2.97592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39724e+04 -2.32105e+03 -1.48209e+05 5.69039e+02 -1.35449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51416e+04 -8.03070e+04 5.46903e+05 3.03580e+02 3.13646e+02 Constr. rmsd 3.01050e-06 DD step 19769999 vol min/aver 0.357 load imb.: force 9.9% pme mesh/force 1.206 Step Time 19770000 39540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30677e+03 2.37782e+04 1.68588e+04 2.10031e+02 2.85025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38632e+04 -2.56255e+03 -1.48186e+05 5.78570e+02 -1.36029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46618e+04 -8.13669e+04 5.47120e+05 3.00938e+02 8.87310e+01 Constr. rmsd 3.27050e-06 DD step 19774999 vol min/aver 0.365 load imb.: force 5.0% pme mesh/force 1.230 Step Time 19775000 39550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27054e+03 2.39228e+04 1.69282e+04 1.83419e+02 2.81758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36670e+04 -2.61121e+03 -1.47439e+05 6.00257e+02 -1.34994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50246e+04 -7.99694e+04 5.47022e+05 3.02936e+02 -1.46887e+02 Constr. rmsd 3.10004e-06 DD step 19779999 vol min/aver 0.358 load imb.: force 8.4% pme mesh/force 1.251 Step Time 19780000 39560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48017e+03 2.39769e+04 1.68644e+04 1.61771e+02 2.74715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36270e+04 -2.06109e+03 -1.48385e+05 5.74431e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54123e+04 -7.98554e+04 5.47340e+05 3.05071e+02 1.81251e+02 Constr. rmsd 3.10440e-06 DD step 19784999 vol min/aver 0.314 load imb.: force 3.9% pme mesh/force 1.227 Step Time 19785000 39570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34435e+03 2.38379e+04 1.69590e+04 1.53344e+02 2.85156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34914e+04 -1.83856e+03 -1.49494e+05 6.08642e+02 -1.36069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50295e+04 -8.10399e+04 5.47619e+05 3.02963e+02 3.24882e+02 Constr. rmsd 3.16143e-06 DD step 19789999 vol min/aver 0.336 load imb.: force 10.2% pme mesh/force 1.197 Step Time 19790000 39580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14025e+03 2.36364e+04 1.68470e+04 1.53884e+02 2.76597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32740e+04 -1.96472e+03 -1.49220e+05 5.53328e+02 -1.36362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51186e+04 -8.12433e+04 5.47816e+05 3.03453e+02 2.81562e+02 Constr. rmsd 3.31262e-06 DD step 19794999 vol min/aver 0.334 load imb.: force 5.0% pme mesh/force 1.206 Step Time 19795000 39590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35501e+03 2.39137e+04 1.68008e+04 1.61515e+02 2.89935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35205e+04 -2.37443e+03 -1.48398e+05 5.75429e+02 -1.35587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53761e+04 -8.02109e+04 5.47825e+05 3.04871e+02 -2.50118e+02 Constr. rmsd 3.29181e-06 DD step 19799999 vol min/aver 0.320 load imb.: force 6.2% pme mesh/force 1.162 Step Time 19800000 39600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38074e+03 2.43737e+04 1.69148e+04 2.08508e+02 2.78290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34351e+04 -1.64728e+03 -1.49200e+05 5.58857e+02 -1.35063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53896e+04 -7.96735e+04 5.47972e+05 3.04946e+02 1.38194e+02 Constr. rmsd 3.09585e-06 DD step 19804999 vol min/aver 0.311 load imb.: force 4.4% pme mesh/force 1.203 Step Time 19805000 39610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47011e+03 2.39138e+04 1.70742e+04 1.83749e+02 2.86562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33165e+04 -2.18348e+03 -1.48111e+05 5.61762e+02 -1.34542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47624e+04 -7.97794e+04 5.48070e+05 3.01493e+02 2.39623e+02 Constr. rmsd 3.18938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19809999 vol min/aver 0.312! load imb.: force 9.9% pme mesh/force 1.219 Step Time 19810000 39620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36883e+03 2.37316e+04 1.68479e+04 1.92186e+02 2.81573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32115e+04 -2.33864e+03 -1.48542e+05 5.63925e+02 -1.35572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55562e+04 -8.00157e+04 5.48169e+05 3.05863e+02 -2.95758e+02 Constr. rmsd 3.14926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19814999 vol min/aver 0.298! load imb.: force 6.3% pme mesh/force 1.194 Step Time 19815000 39630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21506e+03 2.41575e+04 1.70093e+04 2.18711e+02 2.91411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34245e+04 -1.89975e+03 -1.48804e+05 5.70708e+02 -1.35043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52787e+04 -7.97639e+04 5.48477e+05 3.04335e+02 4.92105e+02 Constr. rmsd 3.13055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19819999 vol min/aver 0.297! load imb.: force 8.6% pme mesh/force 1.172 Step Time 19820000 39640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43068e+03 2.38365e+04 1.68428e+04 1.99924e+02 2.78228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34175e+04 -1.57826e+03 -1.49755e+05 5.73795e+02 -1.36085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53418e+04 -8.07433e+04 5.48786e+05 3.04682e+02 2.14507e+02 Constr. rmsd 3.15763e-06 DD step 19824999 vol min/aver 0.334 load imb.: force 7.9% pme mesh/force 1.205 Step Time 19825000 39650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45854e+03 2.38693e+04 1.69174e+04 1.61004e+02 2.81503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33204e+04 -2.23418e+03 -1.48924e+05 5.42320e+02 -1.35715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54209e+04 -8.02940e+04 5.48490e+05 3.05118e+02 1.96207e+02 Constr. rmsd 3.20047e-06 DD step 19829999 vol min/aver 0.342 load imb.: force 7.3% pme mesh/force 1.180 Step Time 19830000 39660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17325e+03 2.38879e+04 1.69995e+04 1.89519e+02 2.94841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34732e+04 -1.81731e+03 -1.49178e+05 5.46735e+02 -1.35724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48017e+04 -8.09218e+04 5.48781e+05 3.01708e+02 3.35505e+02 Constr. rmsd 3.24007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19834999 vol min/aver 0.306! load imb.: force 7.2% pme mesh/force 1.200 Step Time 19835000 39670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39764e+03 2.37006e+04 1.68249e+04 1.65310e+02 2.76986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36510e+04 -1.71527e+03 -1.49445e+05 5.70848e+02 -1.36382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49190e+04 -8.14630e+04 5.49041e+05 3.02354e+02 1.20749e+02 Constr. rmsd 3.20823e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19839999 vol min/aver 0.300! load imb.: force 9.3% pme mesh/force 1.168 Step Time 19840000 39680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46643e+03 2.40433e+04 1.69295e+04 1.81472e+02 2.82799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34707e+04 -2.72849e+03 -1.47521e+05 5.51444e+02 -1.34720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51995e+04 -7.95209e+04 5.49260e+05 3.03899e+02 -3.92430e+02 Constr. rmsd 3.28621e-06 DD step 19844999 vol min/aver 0.321 load imb.: force 4.7% pme mesh/force 1.177 Step Time 19845000 39690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36454e+03 2.40467e+04 1.68508e+04 1.79055e+02 2.74776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30929e+04 -2.58113e+03 -1.48533e+05 5.59587e+02 -1.35458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50436e+04 -8.04149e+04 5.49559e+05 3.03041e+02 1.09223e+02 Constr. rmsd 3.18597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19849999 vol min/aver 0.303! load imb.: force 6.1% pme mesh/force 1.228 Step Time 19850000 39700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31455e+03 2.39225e+04 1.69811e+04 1.63055e+02 2.77433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31965e+04 -2.75044e+03 -1.47740e+05 5.54844e+02 -1.34977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52657e+04 -7.97113e+04 5.49599e+05 3.04263e+02 -3.30822e+02 Constr. rmsd 3.12372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19854999 vol min/aver 0.313! load imb.: force 6.8% pme mesh/force 1.179 Step Time 19855000 39710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49563e+03 2.35108e+04 1.69663e+04 1.73296e+02 2.82952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32315e+04 -3.17213e+03 -1.47777e+05 5.07341e+02 -1.35698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56155e+04 -8.00821e+04 5.49674e+05 3.06189e+02 -1.82009e+02 Constr. rmsd 3.38449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19859999 vol min/aver 0.303! load imb.: force 6.0% pme mesh/force 1.216 Step Time 19860000 39720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39988e+03 2.40178e+04 1.67433e+04 1.42496e+02 2.83700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36319e+04 -2.28587e+03 -1.48785e+05 5.86767e+02 -1.35975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51040e+04 -8.08711e+04 5.50045e+05 3.03373e+02 1.91131e+02 Constr. rmsd 3.18114e-06 DD step 19864999 vol min/aver 0.335 load imb.: force 4.9% pme mesh/force 1.206 Step Time 19865000 39730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52717e+03 2.41496e+04 1.70931e+04 1.51970e+02 2.95191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32196e+04 -1.96166e+03 -1.49365e+05 5.84074e+02 -1.35088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59299e+04 -7.91583e+04 5.50253e+05 3.07920e+02 3.38104e+02 Constr. rmsd 3.32872e-06 DD step 19869999 vol min/aver 0.321 load imb.: force 6.7% pme mesh/force 1.229 Step Time 19870000 39740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42474e+03 2.37291e+04 1.67441e+04 1.45210e+02 2.79533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36803e+04 -2.49268e+03 -1.48751e+05 5.74001e+02 -1.36511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45445e+04 -8.19668e+04 5.50428e+05 3.00293e+02 -1.91862e+02 Constr. rmsd 3.04329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19874999 vol min/aver 0.299! load imb.: force 4.9% pme mesh/force 1.229 Step Time 19875000 39750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51922e+03 2.37236e+04 1.69312e+04 1.84664e+02 2.77059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35006e+04 -2.50640e+03 -1.48129e+05 5.58279e+02 -1.35449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43609e+04 -8.10878e+04 5.50419e+05 2.99282e+02 -1.17155e+02 Constr. rmsd 3.26138e-06 DD step 19879999 vol min/aver 0.368 load imb.: force 7.7% pme mesh/force 1.220 Step Time 19880000 39760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17060e+03 2.37883e+04 1.67832e+04 1.68760e+02 2.84813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34613e+04 -2.81848e+03 -1.48314e+05 5.73401e+02 -1.36261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49460e+04 -8.13150e+04 5.50760e+05 3.02503e+02 2.47113e+02 Constr. rmsd 3.03623e-06 DD step 19884999 vol min/aver 0.355 load imb.: force 6.8% pme mesh/force 1.203 Step Time 19885000 39770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38859e+03 2.39115e+04 1.68776e+04 1.50053e+02 2.79705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33966e+04 -2.37553e+03 -1.48751e+05 5.68781e+02 -1.35830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48361e+04 -8.09936e+04 5.50884e+05 3.01898e+02 -1.82441e+02 Constr. rmsd 3.21011e-06 DD step 19889999 vol min/aver 0.327 load imb.: force 6.1% pme mesh/force 1.197 Step Time 19890000 39780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32009e+03 2.37921e+04 1.68127e+04 2.03629e+02 2.73086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38361e+04 -2.58454e+03 -1.48585e+05 5.63365e+02 -1.36583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44254e+04 -8.21575e+04 5.51165e+05 2.99637e+02 -2.05000e+02 Constr. rmsd 3.27874e-06 DD step 19894999 vol min/aver 0.375 load imb.: force 7.7% pme mesh/force 1.194 Step Time 19895000 39790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46781e+03 2.39192e+04 1.70526e+04 1.38675e+02 2.95052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32858e+04 -2.44479e+03 -1.48018e+05 5.46621e+02 -1.34674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55344e+04 -7.91392e+04 5.50904e+05 3.05742e+02 4.25006e+01 Constr. rmsd 3.09389e-06 DD step 19899999 vol min/aver 0.335 load imb.: force 7.7% pme mesh/force 1.203 Step Time 19900000 39800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42064e+03 2.42319e+04 1.68537e+04 1.60051e+02 2.76826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34501e+04 -1.93448e+03 -1.49098e+05 5.49151e+02 -1.35499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47566e+04 -8.07425e+04 5.51412e+05 3.01460e+02 5.43695e+02 Constr. rmsd 3.09100e-06 DD step 19904999 vol min/aver 0.309 load imb.: force 6.4% pme mesh/force 1.169 Step Time 19905000 39810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37993e+03 2.38194e+04 1.67555e+04 1.74414e+02 2.85947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36418e+04 -1.98805e+03 -1.48651e+05 5.52389e+02 -1.35740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61077e+04 -7.96319e+04 5.51442e+05 3.08899e+02 7.43299e+01 Constr. rmsd 3.25613e-06 DD step 19909999 vol min/aver 0.324 load imb.: force 5.9% pme mesh/force 1.211 Step Time 19910000 39820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38603e+03 2.41428e+04 1.68151e+04 1.44732e+02 2.77910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32598e+04 -2.13720e+03 -1.49449e+05 5.43399e+02 -1.36035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48888e+04 -8.11458e+04 5.51543e+05 3.02188e+02 -3.97059e+02 Constr. rmsd 3.12922e-06 DD step 19914999 vol min/aver 0.380 load imb.: force 4.3% pme mesh/force 1.209 Step Time 19915000 39830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42333e+03 2.39515e+04 1.68692e+04 1.68752e+02 2.82284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34565e+04 -2.03014e+03 -1.49473e+05 5.63928e+02 -1.36160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48231e+04 -8.13367e+04 5.51752e+05 3.01826e+02 1.85322e+02 Constr. rmsd 3.21441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19919999 vol min/aver 0.313! load imb.: force 9.4% pme mesh/force 1.220 Step Time 19920000 39840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30733e+03 2.41627e+04 1.66393e+04 1.82319e+02 2.83450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32266e+04 -2.24028e+03 -1.48751e+05 5.83211e+02 -1.35509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51976e+04 -8.03113e+04 5.51723e+05 3.03889e+02 4.08751e+02 Constr. rmsd 3.11144e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19924999 vol min/aver 0.307! load imb.: force 6.5% pme mesh/force 1.218 Step Time 19925000 39850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32163e+03 2.39323e+04 1.67425e+04 1.58501e+02 2.82313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37116e+04 -2.18787e+03 -1.48677e+05 6.23645e+02 -1.35975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48027e+04 -8.11718e+04 5.52090e+05 3.01714e+02 2.11850e+02 Constr. rmsd 3.11532e-06 DD step 19929999 vol min/aver 0.316 load imb.: force 6.2% pme mesh/force 1.216 Step Time 19930000 39860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36310e+03 2.40654e+04 1.67829e+04 1.80837e+02 2.81554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35409e+04 -3.04130e+03 -1.47418e+05 5.47262e+02 -1.35245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60276e+04 -7.92178e+04 5.52100e+05 3.08458e+02 -7.26610e+01 Constr. rmsd 3.39359e-06 DD step 19934999 vol min/aver 0.334 load imb.: force 6.2% pme mesh/force 1.204 Step Time 19935000 39870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49838e+03 2.38753e+04 1.67161e+04 1.95695e+02 2.86664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34780e+04 -2.27626e+03 -1.48996e+05 5.69148e+02 -1.36029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48706e+04 -8.11587e+04 5.52562e+05 3.02088e+02 4.63728e+02 Constr. rmsd 3.20661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19939999 vol min/aver 0.299! load imb.: force 6.8% pme mesh/force 1.247 Step Time 19940000 39880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42287e+03 2.36690e+04 1.68183e+04 1.63908e+02 2.81082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34548e+04 -2.51587e+03 -1.48870e+05 6.11313e+02 -1.36344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51270e+04 -8.12172e+04 5.52472e+05 3.03500e+02 -1.85336e+02 Constr. rmsd 3.11335e-06 DD step 19944999 vol min/aver 0.324 load imb.: force 7.4% pme mesh/force 1.248 Step Time 19945000 39890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33152e+03 2.37746e+04 1.68980e+04 1.51662e+02 2.92339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36970e+04 -2.46366e+03 -1.48985e+05 5.51604e+02 -1.36515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49856e+04 -8.15291e+04 5.52841e+05 3.02721e+02 2.54461e+02 Constr. rmsd 3.30942e-06 DD step 19949999 vol min/aver 0.316 load imb.: force 6.7% pme mesh/force 1.210 Step Time 19950000 39900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63864e+03 2.45761e+04 1.69103e+04 1.76953e+02 2.74921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38217e+04 -2.87760e+03 -1.47217e+05 5.49863e+02 -1.34315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51965e+04 -7.91187e+04 5.52777e+05 3.03882e+02 2.91028e+01 Constr. rmsd 3.11494e-06 DD step 19954999 vol min/aver 0.323 load imb.: force 5.1% pme mesh/force 1.216 Step Time 19955000 39910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45891e+03 2.34513e+04 1.68384e+04 1.79862e+02 2.89551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33936e+04 -2.62292e+03 -1.48678e+05 5.71165e+02 -1.36299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50863e+04 -8.12127e+04 5.52996e+05 3.03276e+02 -2.01904e+02 Constr. rmsd 3.24939e-06 DD step 19959999 vol min/aver 0.384 load imb.: force 5.4% pme mesh/force 1.285 Step Time 19960000 39920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40535e+03 2.45059e+04 1.69160e+04 1.57978e+02 2.82548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36710e+04 -2.84256e+03 -1.47440e+05 5.87936e+02 -1.34554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54008e+04 -7.91537e+04 5.53247e+05 3.05007e+02 4.17983e+01 Constr. rmsd 3.24654e-06 DD step 19964999 vol min/aver 0.378 load imb.: force 8.0% pme mesh/force 1.233 Step Time 19965000 39930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15975e+03 2.40232e+04 1.67264e+04 1.62059e+02 2.86924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32783e+04 -2.29425e+03 -1.49006e+05 6.01154e+02 -1.36037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49541e+04 -8.10825e+04 5.53323e+05 3.02548e+02 1.90924e+02 Constr. rmsd 3.23478e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19969999 vol min/aver 0.285! load imb.: force 8.2% pme mesh/force 1.162 Step Time 19970000 39940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37958e+03 2.37642e+04 1.67324e+04 1.75721e+02 2.91467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36844e+04 -2.73925e+03 -1.47627e+05 6.04483e+02 -1.35479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51740e+04 -8.03052e+04 5.53329e+05 3.03758e+02 -3.75352e+02 Constr. rmsd 3.24461e-06 DD step 19974999 vol min/aver 0.312 load imb.: force 8.0% pme mesh/force 1.215 Step Time 19975000 39950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28035e+03 2.39710e+04 1.66491e+04 1.67799e+02 2.75931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33727e+04 -2.52845e+03 -1.47394e+05 5.97355e+02 -1.34871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50581e+04 -7.98125e+04 5.53329e+05 3.03120e+02 -2.76704e+02 Constr. rmsd 3.26524e-06 DD step 19979999 vol min/aver 0.305 load imb.: force 8.7% pme mesh/force 1.260 Step Time 19980000 39960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46034e+03 2.39149e+04 1.66392e+04 1.82576e+02 2.72025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37033e+04 -2.02516e+03 -1.48647e+05 5.67401e+02 -1.35891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59935e+04 -7.98977e+04 5.53566e+05 3.08270e+02 -2.76092e+02 Constr. rmsd 3.26544e-06 DD step 19984999 vol min/aver 0.324 load imb.: force 6.3% pme mesh/force 1.181 Step Time 19985000 39970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42918e+03 2.40618e+04 1.66225e+04 1.90314e+02 2.83318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37102e+04 -2.61049e+03 -1.47720e+05 5.86728e+02 -1.35317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49444e+04 -8.03730e+04 5.53997e+05 3.02494e+02 2.74263e+02 Constr. rmsd 3.14266e-06 DD step 19989999 vol min/aver 0.356 load imb.: force 8.5% pme mesh/force 1.204 Step Time 19990000 39980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43482e+03 2.42907e+04 1.66898e+04 1.57579e+02 2.86094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36074e+04 -2.49109e+03 -1.48756e+05 5.86030e+02 -1.35835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46830e+04 -8.11519e+04 5.54055e+05 3.01055e+02 -1.03029e+02 Constr. rmsd 3.07376e-06 DD step 19994999 vol min/aver 0.400 load imb.: force 7.1% pme mesh/force 1.182 Step Time 19995000 39990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51452e+03 2.41028e+04 1.67091e+04 1.49488e+02 2.79432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35502e+04 -2.07313e+03 -1.49361e+05 6.19048e+02 -1.36095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49142e+04 -8.11810e+04 5.54328e+05 3.02328e+02 -1.15080e+02 Constr. rmsd 3.08793e-06 DD step 19999999 vol min/aver 0.307 load imb.: force 3.8% pme mesh/force 1.202 Step Time 20000000 40000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48390e+03 2.41021e+04 1.70098e+04 1.74520e+02 2.81061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34882e+04 -2.64490e+03 -1.48178e+05 5.87157e+02 -1.35143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55625e+04 -7.95802e+04 5.54550e+05 3.05897e+02 5.97098e+01 Constr. rmsd 3.22851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20004999 vol min/aver 0.304! load imb.: force 6.8% pme mesh/force 1.229 Step Time 20005000 40010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30404e+03 2.37910e+04 1.68709e+04 1.46344e+02 2.81268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32666e+04 -2.65723e+03 -1.49005e+05 5.64614e+02 -1.36439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49077e+04 -8.15313e+04 5.54666e+05 3.02292e+02 -2.50655e+02 Constr. rmsd 3.10911e-06 DD step 20009999 vol min/aver 0.371 load imb.: force 7.4% pme mesh/force 1.258 Step Time 20010000 40020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33365e+03 2.41753e+04 1.67210e+04 1.40847e+02 2.88797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34744e+04 -1.80362e+03 -1.48967e+05 6.30300e+02 -1.35356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52402e+04 -8.01160e+04 5.54582e+05 3.04123e+02 1.50943e+02 Constr. rmsd 3.18855e-06 DD step 20014999 vol min/aver 0.342 load imb.: force 6.6% pme mesh/force 1.240 Step Time 20015000 40030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41118e+03 2.37453e+04 1.67515e+04 1.73413e+02 2.72876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28623e+04 -2.34544e+03 -1.48635e+05 5.58034e+02 -1.35475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48394e+04 -8.06355e+04 5.54835e+05 3.01916e+02 -3.59938e+02 Constr. rmsd 3.16580e-06 DD step 20019999 vol min/aver 0.354 load imb.: force 4.9% pme mesh/force 1.232 Step Time 20020000 40040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37672e+03 2.39169e+04 1.65296e+04 1.58662e+02 2.84320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33207e+04 -2.49334e+03 -1.48072e+05 5.85094e+02 -1.35476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56731e+04 -7.98028e+04 5.54882e+05 3.06506e+02 3.20978e+00 Constr. rmsd 3.20657e-06 DD step 20024999 vol min/aver 0.456 load imb.: force 6.4% pme mesh/force 1.230 Step Time 20025000 40050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38684e+03 2.40465e+04 1.67188e+04 1.60415e+02 2.76991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32344e+04 -2.93155e+03 -1.47734e+05 5.76317e+02 -1.35241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56736e+04 -7.95676e+04 5.55136e+05 3.06509e+02 -9.07189e+01 Constr. rmsd 3.25267e-06 DD step 20029999 vol min/aver 0.421 load imb.: force 6.1% pme mesh/force 1.347 Step Time 20030000 40060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34079e+03 2.37675e+04 1.68396e+04 1.65734e+02 2.81336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32779e+04 -2.37171e+03 -1.48702e+05 6.34930e+02 -1.35790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53657e+04 -8.04240e+04 5.55359e+05 3.04814e+02 4.23224e+02 Constr. rmsd 3.10690e-06 DD step 20034999 vol min/aver 0.421 load imb.: force 6.5% pme mesh/force 1.235 Step Time 20035000 40070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45398e+03 2.42421e+04 1.66844e+04 1.67073e+02 2.79253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34244e+04 -3.37644e+03 -1.47178e+05 5.85373e+02 -1.35053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55345e+04 -7.95187e+04 5.55617e+05 3.05743e+02 -9.27449e+01 Constr. rmsd 3.24331e-06 DD step 20039999 vol min/aver 0.459 load imb.: force 11.9% pme mesh/force 1.228 Step Time 20040000 40080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40758e+03 2.38810e+04 1.68812e+04 1.86917e+02 2.89983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32950e+04 -2.47629e+03 -1.48102e+05 5.69639e+02 -1.35047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48028e+04 -8.02445e+04 5.55502e+05 3.01715e+02 4.41036e+02 Constr. rmsd 3.10637e-06 DD step 20044999 vol min/aver 0.322 load imb.: force 7.3% pme mesh/force 1.263 Step Time 20045000 40090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43653e+03 2.41052e+04 1.67197e+04 1.93291e+02 2.74054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33484e+04 -2.57041e+03 -1.48077e+05 6.06662e+02 -1.35194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53504e+04 -7.98437e+04 5.55798e+05 3.04729e+02 -3.67927e+02 Constr. rmsd 3.19853e-06 DD step 20049999 vol min/aver 0.325 load imb.: force 5.6% pme mesh/force 1.198 Step Time 20050000 40100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37090e+03 2.38937e+04 1.68497e+04 1.65926e+02 2.79835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36049e+04 -2.54672e+03 -1.48496e+05 5.80999e+02 -1.35988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55865e+04 -8.04017e+04 5.56021e+05 3.06029e+02 4.41308e+00 Constr. rmsd 3.16691e-06 DD step 20054999 vol min/aver 0.391 load imb.: force 6.2% pme mesh/force 1.227 Step Time 20055000 40110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36605e+03 2.40751e+04 1.67716e+04 1.95879e+02 2.88917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36712e+04 -2.78689e+03 -1.47877e+05 6.09894e+02 -1.35427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55074e+04 -7.99198e+04 5.56002e+05 3.05594e+02 4.39908e+02 Constr. rmsd 3.15102e-06 DD step 20059999 vol min/aver 0.367 load imb.: force 11.8% pme mesh/force 1.181 Step Time 20060000 40120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41196e+03 2.40554e+04 1.66874e+04 1.90994e+02 2.76455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36112e+04 -1.92085e+03 -1.48539e+05 6.08428e+02 -1.35353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54526e+04 -7.99001e+04 5.56211e+05 3.05292e+02 5.76048e+02 Constr. rmsd 3.19264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20064999 vol min/aver 0.334! load imb.: force 7.6% pme mesh/force 1.199 Step Time 20065000 40130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31789e+03 2.40360e+04 1.69109e+04 1.56215e+02 2.74564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34179e+04 -2.81042e+03 -1.47577e+05 6.10715e+02 -1.35028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51373e+04 -7.98910e+04 5.56301e+05 3.03556e+02 4.25435e+01 Constr. rmsd 3.11109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20069999 vol min/aver 0.317! load imb.: force 6.9% pme mesh/force 1.187 Step Time 20070000 40140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22678e+03 2.36183e+04 1.68822e+04 1.63669e+02 2.87231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32758e+04 -2.30670e+03 -1.49457e+05 6.20890e+02 -1.36655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46583e+04 -8.19970e+04 5.56614e+05 3.00919e+02 3.30551e+02 Constr. rmsd 3.19006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20074999 vol min/aver 0.301! load imb.: force 7.1% pme mesh/force 1.250 Step Time 20075000 40150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21728e+03 2.41313e+04 1.68927e+04 1.78840e+02 2.84868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35714e+04 -1.98505e+03 -1.48486e+05 5.90717e+02 -1.35183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53839e+04 -7.97995e+04 5.56521e+05 3.04914e+02 1.23158e+02 Constr. rmsd 3.26008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20079999 vol min/aver 0.296! load imb.: force 8.4% pme mesh/force 1.209 Step Time 20080000 40160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48199e+03 2.38865e+04 1.68215e+04 1.37936e+02 2.87601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34646e+04 -1.99845e+03 -1.48860e+05 6.09117e+02 -1.35510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46488e+04 -8.08611e+04 5.57078e+05 3.00867e+02 3.41447e+02 Constr. rmsd 3.30463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20084999 vol min/aver 0.312! load imb.: force 8.4% pme mesh/force 1.224 Step Time 20085000 40170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25972e+03 2.40531e+04 1.68459e+04 1.94106e+02 2.79014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30646e+04 -1.92546e+03 -1.49466e+05 6.13475e+02 -1.35700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50913e+04 -8.06088e+04 5.57103e+05 3.03303e+02 1.24004e+02 Constr. rmsd 3.20928e-06 DD step 20089999 vol min/aver 0.372 load imb.: force 5.7% pme mesh/force 1.231 Step Time 20090000 40180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39784e+03 2.39547e+04 1.68080e+04 2.06609e+02 2.79392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31405e+04 -2.46086e+03 -1.49040e+05 6.01144e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44789e+04 -8.14006e+04 5.57295e+05 2.99932e+02 -5.80982e+02 Constr. rmsd 3.15747e-06 DD step 20094999 vol min/aver 0.428 load imb.: force 8.3% pme mesh/force 1.229 Step Time 20095000 40190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53758e+03 2.39669e+04 1.67978e+04 1.44342e+02 2.87181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32146e+04 -2.36510e+03 -1.48514e+05 5.87668e+02 -1.35187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55799e+04 -7.96073e+04 5.57172e+05 3.05993e+02 4.31030e-01 Constr. rmsd 3.21808e-06 DD step 20099999 vol min/aver 0.332 load imb.: force 8.6% pme mesh/force 1.229 Step Time 20100000 40200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47449e+03 2.37483e+04 1.68906e+04 1.70344e+02 2.80412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35362e+04 -2.90469e+03 -1.47593e+05 5.73440e+02 -1.35373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52402e+04 -8.01325e+04 5.57564e+05 3.04123e+02 -3.89464e+02 Constr. rmsd 3.15354e-06 DD step 20104999 vol min/aver 0.366 load imb.: force 7.4% pme mesh/force 1.178 Step Time 20105000 40210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32099e+03 2.37330e+04 1.67192e+04 1.92909e+02 2.84148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30551e+04 -2.59527e+03 -1.48005e+05 5.81166e+02 -1.35267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52634e+04 -8.00036e+04 5.57712e+05 3.04251e+02 1.17832e+02 Constr. rmsd 3.20406e-06 DD step 20109999 vol min/aver 0.350 load imb.: force 5.7% pme mesh/force 1.257 Step Time 20110000 40220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52762e+03 2.37436e+04 1.67494e+04 1.87476e+02 2.90577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32667e+04 -2.14303e+03 -1.48463e+05 5.80444e+02 -1.35178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46686e+04 -8.05096e+04 5.57734e+05 3.00976e+02 2.91308e+02 Constr. rmsd 3.13127e-06 DD step 20114999 vol min/aver 0.364 load imb.: force 11.6% pme mesh/force 1.193 Step Time 20115000 40230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30429e+03 2.41352e+04 1.65744e+04 1.34408e+02 2.74979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31388e+04 -2.17371e+03 -1.48586e+05 5.95656e+02 -1.35405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46648e+04 -8.07403e+04 5.57841e+05 3.00955e+02 9.45613e+01 Constr. rmsd 3.17567e-06 DD step 20119999 vol min/aver 0.358 load imb.: force 8.0% pme mesh/force 1.207 Step Time 20120000 40240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27305e+03 2.37372e+04 1.68336e+04 2.05092e+02 2.84522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30916e+04 -2.03591e+03 -1.49485e+05 5.97322e+02 -1.36121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47390e+04 -8.13820e+04 5.58131e+05 3.01364e+02 1.38711e+02 Constr. rmsd 3.14363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20124999 vol min/aver 0.335! load imb.: force 4.9% pme mesh/force 1.217 Step Time 20125000 40250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37512e+03 2.38470e+04 1.67804e+04 1.56881e+02 2.83547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31531e+04 -1.95370e+03 -1.48546e+05 5.67959e+02 -1.35090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53557e+04 -7.97339e+04 5.58260e+05 3.04759e+02 1.91446e+01 Constr. rmsd 3.16617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20129999 vol min/aver 0.341! load imb.: force 5.7% pme mesh/force 1.232 Step Time 20130000 40260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35498e+03 2.37594e+04 1.69064e+04 1.77106e+02 2.74415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30671e+04 -2.60638e+03 -1.47486e+05 5.09744e+02 -1.34707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54735e+04 -7.92340e+04 5.58331e+05 3.05407e+02 -2.22901e+02 Constr. rmsd 3.26241e-06 DD step 20134999 vol min/aver 0.348 load imb.: force 5.6% pme mesh/force 1.211 Step Time 20135000 40270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61491e+03 2.38733e+04 1.69460e+04 1.94700e+02 2.79347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33487e+04 -2.49736e+03 -1.47671e+05 5.98108e+02 -1.34496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59301e+04 -7.85661e+04 5.58649e+05 3.07921e+02 -1.56277e+02 Constr. rmsd 3.19711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20139999 vol min/aver 0.380! load imb.: force 4.3% pme mesh/force 1.219 Step Time 20140000 40280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35804e+03 2.43217e+04 1.66525e+04 1.28265e+02 2.80653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30552e+04 -2.34629e+03 -1.49068e+05 5.87582e+02 -1.35614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48437e+04 -8.07708e+04 5.58954e+05 3.01940e+02 -1.53645e+02 Constr. rmsd 3.11001e-06 DD step 20144999 vol min/aver 0.354 load imb.: force 5.7% pme mesh/force 1.223 Step Time 20145000 40290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36302e+03 2.39481e+04 1.66926e+04 1.79534e+02 2.74650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33500e+04 -2.14800e+03 -1.49754e+05 5.51137e+02 -1.36771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49341e+04 -8.18372e+04 5.59016e+05 3.02438e+02 -1.12831e+02 Constr. rmsd 3.05311e-06 DD step 20149999 vol min/aver 0.323 load imb.: force 7.5% pme mesh/force 1.219 Step Time 20150000 40300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43018e+03 2.43683e+04 1.66180e+04 1.88528e+02 2.91975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33750e+04 -2.22101e+03 -1.48932e+05 5.74360e+02 -1.35429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54503e+04 -7.99788e+04 5.59475e+05 3.05280e+02 7.83639e+02 Constr. rmsd 3.04184e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20154999 vol min/aver 0.308! load imb.: force 5.1% pme mesh/force 1.285 Step Time 20155000 40310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27183e+03 2.36867e+04 1.67429e+04 1.49550e+02 2.79020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34464e+04 -1.82089e+03 -1.48858e+05 5.70639e+02 -1.35914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51871e+04 -8.07268e+04 5.59227e+05 3.03831e+02 3.03114e+02 Constr. rmsd 3.21475e-06 DD step 20159999 vol min/aver 0.311 load imb.: force 8.9% pme mesh/force 1.273 Step Time 20160000 40320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20637e+03 2.39227e+04 1.68875e+04 1.77083e+02 2.90901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31596e+04 -1.95086e+03 -1.48940e+05 5.71715e+02 -1.35377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50560e+04 -8.03205e+04 5.59440e+05 3.03109e+02 3.41537e+02 Constr. rmsd 3.35811e-06 DD step 20164999 vol min/aver 0.306 load imb.: force 6.8% pme mesh/force 1.268 Step Time 20165000 40330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47297e+03 2.39489e+04 1.67522e+04 1.52357e+02 2.84580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34245e+04 -2.05662e+03 -1.48629e+05 5.74705e+02 -1.35363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49784e+04 -8.03849e+04 5.59620e+05 3.02681e+02 -1.76484e+02 Constr. rmsd 3.15688e-06 DD step 20169999 vol min/aver 0.350 load imb.: force 4.8% pme mesh/force 1.221 Step Time 20170000 40340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42442e+03 2.36109e+04 1.68326e+04 1.68761e+02 2.76998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35302e+04 -2.23009e+03 -1.48546e+05 5.89147e+02 -1.35911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53974e+04 -8.05131e+04 5.59749e+05 3.04988e+02 1.10161e+00 Constr. rmsd 3.21801e-06 DD step 20174999 vol min/aver 0.414 load imb.: force 7.1% pme mesh/force 1.237 Step Time 20175000 40350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36357e+03 2.40805e+04 1.68914e+04 1.62091e+02 2.77019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35046e+04 -1.99079e+03 -1.49489e+05 5.65802e+02 -1.36151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48867e+04 -8.12646e+04 5.60053e+05 3.02177e+02 -7.01563e+01 Constr. rmsd 3.18405e-06 DD step 20179999 vol min/aver 0.363 load imb.: force 6.7% pme mesh/force 1.219 Step Time 20180000 40360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49033e+03 2.41890e+04 1.65892e+04 1.75826e+02 2.78108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36190e+04 -1.88460e+03 -1.49070e+05 5.81709e+02 -1.35766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54838e+04 -8.02822e+04 5.60249e+05 3.05464e+02 -1.23674e+02 Constr. rmsd 3.17669e-06 DD step 20184999 vol min/aver 0.412 load imb.: force 5.7% pme mesh/force 1.252 Step Time 20185000 40370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33865e+03 2.36603e+04 1.67331e+04 1.58400e+02 2.86611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35688e+04 -2.36036e+03 -1.48620e+05 5.89096e+02 -1.36203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44651e+04 -8.17382e+04 5.60361e+05 2.99855e+02 4.55393e+02 Constr. rmsd 3.12745e-06 DD step 20189999 vol min/aver 0.423 load imb.: force 9.5% pme mesh/force 1.243 Step Time 20190000 40380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27269e+03 2.39063e+04 1.67991e+04 1.64676e+02 2.84506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36726e+04 -2.52368e+03 -1.48479e+05 5.56443e+02 -1.36131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46249e+04 -8.15061e+04 5.60530e+05 3.00735e+02 2.03774e+01 Constr. rmsd 3.11339e-06 DD step 20194999 vol min/aver 0.327 load imb.: force 6.6% pme mesh/force 1.247 Step Time 20195000 40390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39375e+03 2.42151e+04 1.69953e+04 2.07849e+02 2.79193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37297e+04 -2.18695e+03 -1.48166e+05 5.83318e+02 -1.34896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52425e+04 -7.96531e+04 5.60671e+05 3.04135e+02 1.10531e+02 Constr. rmsd 3.48242e-06 DD step 20199999 vol min/aver 0.313 load imb.: force 14.8% pme mesh/force 1.207 Step Time 20200000 40400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32321e+03 2.42383e+04 1.67355e+04 1.70443e+02 2.83789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33886e+04 -2.50622e+03 -1.48275e+05 5.90571e+02 -1.35273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54783e+04 -7.97952e+04 5.60812e+05 3.05434e+02 -3.14493e+02 Constr. rmsd 3.23881e-06 DD step 20204999 vol min/aver 0.311 load imb.: force 7.2% pme mesh/force 1.235 Step Time 20205000 40410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29856e+03 2.35282e+04 1.68058e+04 1.41354e+02 2.82986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36096e+04 -1.96239e+03 -1.49122e+05 5.90751e+02 -1.36500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48967e+04 -8.16030e+04 5.61253e+05 3.02232e+02 7.38819e+01 Constr. rmsd 3.04642e-06 DD step 20209999 vol min/aver 0.302 load imb.: force 7.4% pme mesh/force 1.237 Step Time 20210000 40420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41866e+03 2.38835e+04 1.68535e+04 1.71823e+02 2.76370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32009e+04 -2.47827e+03 -1.48296e+05 5.47168e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54546e+04 -7.98826e+04 5.61082e+05 3.05303e+02 -3.82681e+02 Constr. rmsd 3.30432e-06 DD step 20214999 vol min/aver 0.324 load imb.: force 10.8% pme mesh/force 1.212 Step Time 20215000 40430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36738e+03 2.41582e+04 1.69647e+04 1.66938e+02 2.83252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32189e+04 -2.60207e+03 -1.48765e+05 5.85358e+02 -1.35511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46974e+04 -8.08134e+04 5.61322e+05 3.01135e+02 -2.16241e+01 Constr. rmsd 3.18290e-06 DD step 20219999 vol min/aver 0.328 load imb.: force 5.0% pme mesh/force 1.213 Step Time 20220000 40440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41503e+03 2.38450e+04 1.68559e+04 1.87314e+02 2.65911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33118e+04 -2.50762e+03 -1.48202e+05 5.73931e+02 -1.35486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49658e+04 -8.05198e+04 5.61347e+05 3.02612e+02 -3.39577e+02 Constr. rmsd 3.38149e-06 DD step 20224999 vol min/aver 0.324 load imb.: force 6.2% pme mesh/force 1.228 Step Time 20225000 40450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18753e+03 2.41565e+04 1.65603e+04 1.75105e+02 2.85957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33604e+04 -2.24157e+03 -1.48809e+05 5.77030e+02 -1.35895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48781e+04 -8.10164e+04 5.61732e+05 3.02129e+02 -1.86836e+01 Constr. rmsd 3.21522e-06 DD step 20229999 vol min/aver 0.328 load imb.: force 4.7% pme mesh/force 1.255 Step Time 20230000 40460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43678e+03 2.40372e+04 1.67887e+04 1.62679e+02 2.85685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32262e+04 -2.21980e+03 -1.49634e+05 5.81009e+02 -1.36217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50569e+04 -8.11598e+04 5.61867e+05 3.03114e+02 -5.07411e+01 Constr. rmsd 3.22159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20234999 vol min/aver 0.304! load imb.: force 5.8% pme mesh/force 1.236 Step Time 20235000 40470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46565e+03 2.41536e+04 1.68095e+04 1.73705e+02 2.80275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30129e+04 -2.73591e+03 -1.48600e+05 5.76975e+02 -1.35367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57461e+04 -7.96209e+04 5.62164e+05 3.06908e+02 -6.98498e+01 Constr. rmsd 3.26142e-06 DD step 20239999 vol min/aver 0.315 load imb.: force 7.6% pme mesh/force 1.178 Step Time 20240000 40480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41849e+03 2.38654e+04 1.68536e+04 1.70963e+02 2.77179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30029e+04 -1.94322e+03 -1.50081e+05 6.16937e+02 -1.36330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48772e+04 -8.14526e+04 5.62358e+05 3.02125e+02 1.66990e+02 Constr. rmsd 2.92146e-06 DD step 20244999 vol min/aver 0.373 load imb.: force 5.3% pme mesh/force 1.221 Step Time 20245000 40490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36407e+03 2.36348e+04 1.69662e+04 1.77263e+02 2.81874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30651e+04 -1.95986e+03 -1.49714e+05 5.80332e+02 -1.36197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51324e+04 -8.10650e+04 5.62544e+05 3.03529e+02 2.79807e+02 Constr. rmsd 3.35891e-06 DD step 20249999 vol min/aver 0.380 load imb.: force 10.0% pme mesh/force 1.234 Step Time 20250000 40500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43066e+03 2.41389e+04 1.65759e+04 1.94300e+02 2.81012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30755e+04 -2.64517e+03 -1.48751e+05 5.72008e+02 -1.35750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45108e+04 -8.12390e+04 5.62582e+05 3.00107e+02 -2.44018e+02 Constr. rmsd 3.11107e-06 DD step 20254999 vol min/aver 0.317 load imb.: force 6.0% pme mesh/force 1.228 Step Time 20255000 40510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48800e+03 2.36878e+04 1.68456e+04 1.50115e+02 2.87386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33487e+04 -2.34168e+03 -1.49110e+05 5.35458e+02 -1.36220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48569e+04 -8.13628e+04 5.62922e+05 3.02013e+02 1.14797e+02 Constr. rmsd 3.00183e-06 DD step 20259999 vol min/aver 0.367 load imb.: force 7.2% pme mesh/force 1.242 Step Time 20260000 40520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32096e+03 2.40662e+04 1.67741e+04 1.64972e+02 2.80742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33545e+04 -2.40930e+03 -1.48463e+05 5.49489e+02 -1.35543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49381e+04 -8.06053e+04 5.62975e+05 3.02460e+02 -9.21575e+01 Constr. rmsd 3.14088e-06 DD step 20264999 vol min/aver 0.326 load imb.: force 6.0% pme mesh/force 1.227 Step Time 20265000 40530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25311e+03 2.40819e+04 1.69787e+04 1.47488e+02 2.91249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34154e+04 -2.61896e+03 -1.47684e+05 5.91586e+02 -1.34753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55287e+04 -7.92246e+04 5.62793e+05 3.05711e+02 6.32150e+00 Constr. rmsd 3.11986e-06 DD step 20269999 vol min/aver 0.331 load imb.: force 6.6% pme mesh/force 1.180 Step Time 20270000 40540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28149e+03 2.39372e+04 1.67062e+04 1.90377e+02 2.69897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33280e+04 -2.31924e+03 -1.48551e+05 5.56541e+02 -1.35828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53542e+04 -8.04738e+04 5.63378e+05 3.04751e+02 -2.90777e+01 Constr. rmsd 3.18892e-06 DD step 20274999 vol min/aver 0.332 load imb.: force 5.1% pme mesh/force 1.218 Step Time 20275000 40550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26887e+03 2.46316e+04 1.68235e+04 2.05071e+02 2.84493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33291e+04 -2.76178e+03 -1.47879e+05 5.73839e+02 -1.34622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53316e+04 -7.92908e+04 5.63288e+05 3.04626e+02 3.72163e+02 Constr. rmsd 3.17359e-06 DD step 20279999 vol min/aver 0.317 load imb.: force 5.8% pme mesh/force 1.236 Step Time 20280000 40560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43394e+03 2.41415e+04 1.71174e+04 1.85701e+02 2.87531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33220e+04 -2.63097e+03 -1.48012e+05 5.74102e+02 -1.34637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57239e+04 -7.89131e+04 5.63559e+05 3.06786e+02 -3.32764e+02 Constr. rmsd 3.37429e-06 DD step 20284999 vol min/aver 0.326 load imb.: force 9.9% pme mesh/force 1.149 Step Time 20285000 40570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31742e+03 2.39560e+04 1.67632e+04 1.66384e+02 2.83536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35946e+04 -1.86483e+03 -1.47637e+05 5.53367e+02 -1.34504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53367e+04 -7.91677e+04 5.63420e+05 3.04654e+02 1.25953e+02 Constr. rmsd 3.17128e-06 DD step 20289999 vol min/aver 0.403 load imb.: force 6.5% pme mesh/force 1.212 Step Time 20290000 40580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37893e+03 2.40903e+04 1.67569e+04 1.46618e+02 2.73288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34144e+04 -2.66362e+03 -1.48295e+05 5.83249e+02 -1.35684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49820e+04 -8.07022e+04 5.63782e+05 3.02702e+02 -3.72458e+02 Constr. rmsd 3.18045e-06 DD step 20294999 vol min/aver 0.337 load imb.: force 6.7% pme mesh/force 1.336 Step Time 20295000 40590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22507e+03 2.41173e+04 1.67709e+04 1.89621e+02 2.84258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32711e+04 -2.27665e+03 -1.48963e+05 5.68693e+02 -1.35796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53248e+04 -8.04716e+04 5.64180e+05 3.04588e+02 1.64512e+02 Constr. rmsd 3.11741e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20299999 vol min/aver 0.297! load imb.: force 7.7% pme mesh/force 1.219 Step Time 20300000 40600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31130e+03 2.37750e+04 1.67808e+04 2.16607e+02 2.77930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33899e+04 -1.89835e+03 -1.49644e+05 5.53858e+02 -1.36516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52611e+04 -8.12546e+04 5.64400e+05 3.04238e+02 1.05460e+01 Constr. rmsd 3.08740e-06 DD step 20304999 vol min/aver 0.328 load imb.: force 8.5% pme mesh/force 1.257 Step Time 20305000 40610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23121e+03 2.40005e+04 1.67701e+04 1.80131e+02 2.90885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34566e+04 -2.02926e+03 -1.48966e+05 5.86640e+02 -1.35774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43176e+04 -8.14565e+04 5.64430e+05 2.99044e+02 1.66480e+02 Constr. rmsd 3.06133e-06 DD step 20309999 vol min/aver 0.366 load imb.: force 8.7% pme mesh/force 1.216 Step Time 20310000 40620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38473e+03 2.43400e+04 1.66040e+04 1.69178e+02 2.68666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30903e+04 -2.57197e+03 -1.48266e+05 5.76110e+02 -1.35167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51286e+04 -8.00386e+04 5.64498e+05 3.03508e+02 -4.99143e+02 Constr. rmsd 3.17161e-06 DD step 20314999 vol min/aver 0.335 load imb.: force 11.5% pme mesh/force 1.224 Step Time 20315000 40630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16532e+03 2.41539e+04 1.67646e+04 1.87996e+02 2.84530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33064e+04 -1.87923e+03 -1.49430e+05 5.98457e+02 -1.35900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48016e+04 -8.10982e+04 5.64840e+05 3.01708e+02 5.29811e+02 Constr. rmsd 3.21741e-06 DD step 20319999 vol min/aver 0.454 load imb.: force 6.1% pme mesh/force 1.188 Step Time 20320000 40640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14611e+03 2.41481e+04 1.68020e+04 2.00395e+02 2.91431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35141e+04 -2.87272e+03 -1.48232e+05 5.97589e+02 -1.35811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50288e+04 -8.07819e+04 5.64801e+05 3.02959e+02 3.99939e+02 Constr. rmsd 3.19605e-06 DD step 20324999 vol min/aver 0.325 load imb.: force 6.6% pme mesh/force 1.204 Step Time 20325000 40650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41051e+03 2.38672e+04 1.68244e+04 1.45722e+02 2.80207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32886e+04 -2.18966e+03 -1.49097e+05 5.99728e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45558e+04 -8.13697e+04 5.64905e+05 3.00355e+02 2.31172e+02 Constr. rmsd 3.15159e-06 DD step 20329999 vol min/aver 0.383 load imb.: force 6.5% pme mesh/force 1.197 Step Time 20330000 40660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48406e+03 2.40624e+04 1.67276e+04 1.20953e+02 2.73337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31567e+04 -2.36175e+03 -1.48839e+05 5.57776e+02 -1.35671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45535e+04 -8.11179e+04 5.65158e+05 3.00342e+02 -4.78592e+02 Constr. rmsd 3.08896e-06 DD step 20334999 vol min/aver 0.359 load imb.: force 6.9% pme mesh/force 1.194 Step Time 20335000 40670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53367e+03 2.40251e+04 1.64978e+04 1.74126e+02 2.68263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28843e+04 -2.12043e+03 -1.48612e+05 5.39684e+02 -1.35164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47454e+04 -8.04187e+04 5.65314e+05 3.01399e+02 -5.11950e+01 Constr. rmsd 3.07547e-06 DD step 20339999 vol min/aver 0.326 load imb.: force 7.0% pme mesh/force 1.191 Step Time 20340000 40680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40217e+03 2.41891e+04 1.66963e+04 1.93459e+02 2.74334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33074e+04 -2.89388e+03 -1.48143e+05 5.62689e+02 -1.35557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52049e+04 -8.03525e+04 5.65503e+05 3.03928e+02 3.29235e+02 Constr. rmsd 3.19688e-06 DD step 20344999 vol min/aver 0.381 load imb.: force 6.4% pme mesh/force 1.195 Step Time 20345000 40690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26813e+03 2.39641e+04 1.67124e+04 1.65055e+02 2.90693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31669e+04 -2.69077e+03 -1.48230e+05 6.51579e+02 -1.35419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52955e+04 -8.01235e+04 5.65860e+05 3.04427e+02 2.38010e+02 Constr. rmsd 3.18122e-06 DD step 20349999 vol min/aver 0.372 load imb.: force 7.4% pme mesh/force 1.199 Step Time 20350000 40700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28546e+03 2.40164e+04 1.65873e+04 2.05410e+02 2.88341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28297e+04 -2.98480e+03 -1.48376e+05 5.98276e+02 -1.35614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48242e+04 -8.07896e+04 5.65825e+05 3.01833e+02 8.60958e+01 Constr. rmsd 3.18009e-06 DD step 20354999 vol min/aver 0.356 load imb.: force 5.5% pme mesh/force 1.233 Step Time 20355000 40710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34328e+03 2.41927e+04 1.67467e+04 2.04400e+02 2.77770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33915e+04 -1.86325e+03 -1.49327e+05 5.94400e+02 -1.35722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49653e+04 -8.07570e+04 5.65858e+05 3.02609e+02 1.40183e+02 Constr. rmsd 3.18022e-06 DD step 20359999 vol min/aver 0.409 load imb.: force 5.0% pme mesh/force 1.227 Step Time 20360000 40720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42225e+03 2.42937e+04 1.68746e+04 2.02146e+02 2.81111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32108e+04 -2.48168e+03 -1.47943e+05 6.02248e+02 -1.34429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48221e+04 -7.96071e+04 5.65979e+05 3.01821e+02 -4.67901e+02 Constr. rmsd 3.17026e-06 DD step 20364999 vol min/aver 0.393 load imb.: force 7.9% pme mesh/force 1.185 Step Time 20365000 40730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30984e+03 2.41421e+04 1.66124e+04 2.16614e+02 2.74848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35836e+04 -2.28935e+03 -1.48283e+05 5.55252e+02 -1.35571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44663e+04 -8.11051e+04 5.66387e+05 2.99862e+02 5.29634e+02 Constr. rmsd 3.15647e-06 DD step 20369999 vol min/aver 0.331 load imb.: force 7.3% pme mesh/force 1.231 Step Time 20370000 40740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56720e+03 2.40100e+04 1.66708e+04 1.49489e+02 2.84765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29306e+04 -2.24591e+03 -1.49500e+05 5.74676e+02 -1.35857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49139e+04 -8.09427e+04 5.66478e+05 3.02327e+02 1.03545e+02 Constr. rmsd 3.09031e-06 DD step 20374999 vol min/aver 0.333 load imb.: force 5.1% pme mesh/force 1.216 Step Time 20375000 40750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29506e+03 2.40529e+04 1.68011e+04 1.67145e+02 2.82042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33008e+04 -2.83896e+03 -1.48175e+05 5.65919e+02 -1.35612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42573e+04 -8.13549e+04 5.66632e+05 2.98711e+02 3.29197e+02 Constr. rmsd 3.11742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20379999 vol min/aver 0.306! load imb.: force 9.4% pme mesh/force 1.220 Step Time 20380000 40760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63294e+03 2.39839e+04 1.67483e+04 2.02488e+02 2.82914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34414e+04 -1.87186e+03 -1.49009e+05 5.79464e+02 -1.35346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51971e+04 -8.01493e+04 5.66911e+05 3.03886e+02 -6.43324e+01 Constr. rmsd 3.14866e-06 DD step 20384999 vol min/aver 0.366 load imb.: force 7.7% pme mesh/force 1.199 Step Time 20385000 40770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52691e+03 2.38204e+04 1.70025e+04 2.10655e+02 2.88540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33378e+04 -2.68360e+03 -1.47491e+05 6.40943e+02 -1.34425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54284e+04 -7.89968e+04 5.66979e+05 3.05159e+02 1.43503e+02 Constr. rmsd 3.21747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20389999 vol min/aver 0.302! load imb.: force 6.5% pme mesh/force 1.225 Step Time 20390000 40780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22110e+03 2.42850e+04 1.67022e+04 1.40461e+02 2.86896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34370e+04 -2.86172e+03 -1.48426e+05 5.83046e+02 -1.35924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41256e+04 -8.17987e+04 5.67195e+05 2.97987e+02 5.99152e+02 Constr. rmsd 3.04559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20394999 vol min/aver 0.365! load imb.: force 6.9% pme mesh/force 1.214 Step Time 20395000 40790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26286e+03 2.37010e+04 1.67897e+04 1.54120e+02 2.83850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32401e+04 -2.81337e+03 -1.48479e+05 5.85759e+02 -1.36201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56153e+04 -8.05854e+04 5.67112e+05 3.06188e+02 -4.18881e+02 Constr. rmsd 3.32097e-06 DD step 20399999 vol min/aver 0.338 load imb.: force 5.5% pme mesh/force 1.235 Step Time 20400000 40800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54097e+03 2.38900e+04 1.68575e+04 1.70938e+02 2.79563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32809e+04 -1.92935e+03 -1.48676e+05 5.66161e+02 -1.35065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52542e+04 -7.98108e+04 5.67053e+05 3.04200e+02 8.97750e+01 Constr. rmsd 3.20703e-06 DD step 20404999 vol min/aver 0.359 load imb.: force 8.0% pme mesh/force 1.164 Step Time 20405000 40810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38244e+03 2.38657e+04 1.70734e+04 1.99607e+02 2.72911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35997e+04 -1.56270e+03 -1.49937e+05 5.49250e+02 -1.36300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42800e+04 -8.20199e+04 5.67278e+05 2.98837e+02 1.96463e+02 Constr. rmsd 2.99679e-06 DD step 20409999 vol min/aver 0.356 load imb.: force 6.0% pme mesh/force 1.220 Step Time 20410000 40820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43587e+03 2.41695e+04 1.69387e+04 1.80161e+02 2.84731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37781e+04 -1.82396e+03 -1.48422e+05 5.53253e+02 -1.34899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55437e+04 -7.93555e+04 5.67403e+05 3.05794e+02 2.11878e+02 Constr. rmsd 3.11046e-06 DD step 20414999 vol min/aver 0.330 load imb.: force 9.2% pme mesh/force 1.219 Step Time 20415000 40830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31430e+03 2.40682e+04 1.69373e+04 1.69731e+02 2.93312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33231e+04 -2.48495e+03 -1.48453e+05 6.03348e+02 -1.35235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50987e+04 -8.01360e+04 5.67796e+05 3.03344e+02 3.54427e+02 Constr. rmsd 3.28917e-06 DD step 20419999 vol min/aver 0.358 load imb.: force 6.0% pme mesh/force 1.215 Step Time 20420000 40840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42767e+03 2.41353e+04 1.67916e+04 1.54223e+02 2.77066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30550e+04 -2.51259e+03 -1.48775e+05 5.79557e+02 -1.35484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46453e+04 -8.08385e+04 5.67691e+05 3.00848e+02 -8.59495e+02 Constr. rmsd 3.22773e-06 DD step 20424999 vol min/aver 0.354 load imb.: force 5.9% pme mesh/force 1.220 Step Time 20425000 40850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38340e+03 2.36239e+04 1.66706e+04 1.64821e+02 2.85555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32042e+04 -1.60490e+03 -1.51127e+05 5.62813e+02 -1.37675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41545e+04 -8.35206e+04 5.68162e+05 2.98146e+02 3.61050e+02 Constr. rmsd 3.12347e-06 DD step 20429999 vol min/aver 0.392 load imb.: force 7.0% pme mesh/force 1.214 Step Time 20430000 40860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31140e+03 2.39047e+04 1.67727e+04 1.74328e+02 2.89493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33664e+04 -2.36321e+03 -1.49391e+05 6.00018e+02 -1.36462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52307e+04 -8.12313e+04 5.68108e+05 3.04071e+02 2.52736e+02 Constr. rmsd 3.11178e-06 DD step 20434999 vol min/aver 0.374 load imb.: force 10.7% pme mesh/force 1.231 Step Time 20435000 40870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32620e+03 2.38853e+04 1.68414e+04 1.58198e+02 2.79231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35131e+04 -2.34829e+03 -1.49510e+05 5.61882e+02 -1.36806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47540e+04 -8.20521e+04 5.68249e+05 3.01446e+02 4.07722e+01 Constr. rmsd 3.00820e-06 DD step 20439999 vol min/aver 0.325 load imb.: force 6.2% pme mesh/force 1.244 Step Time 20440000 40880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59100e+03 2.40136e+04 1.68425e+04 1.93464e+02 2.87067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34092e+04 -2.13768e+03 -1.48922e+05 5.60260e+02 -1.35397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47502e+04 -8.06470e+04 5.68438e+05 3.01425e+02 -1.20711e+02 Constr. rmsd 3.21669e-06 DD step 20444999 vol min/aver 0.357 load imb.: force 9.3% pme mesh/force 1.263 Step Time 20445000 40890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19540e+03 2.38811e+04 1.69542e+04 1.85827e+02 2.86582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37052e+04 -2.03875e+03 -1.48464e+05 5.78714e+02 -1.35547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45100e+04 -8.10369e+04 5.68659e+05 3.00103e+02 2.69141e+02 Constr. rmsd 3.20432e-06 DD step 20449999 vol min/aver 0.359 load imb.: force 6.2% pme mesh/force 1.223 Step Time 20450000 40900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56073e+03 2.41553e+04 1.68003e+04 1.80003e+02 2.81914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33377e+04 -2.35990e+03 -1.48661e+05 6.11090e+02 -1.35232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51160e+04 -8.01163e+04 5.68981e+05 3.03439e+02 1.77279e+02 Constr. rmsd 3.16902e-06 DD step 20454999 vol min/aver 0.313 load imb.: force 8.3% pme mesh/force 1.187 Step Time 20455000 40910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45859e+03 2.39863e+04 1.67369e+04 1.86913e+02 2.74203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36863e+04 -2.19036e+03 -1.48182e+05 5.73546e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53107e+04 -8.00634e+04 5.68898e+05 3.04511e+02 -1.14050e+02 Constr. rmsd 3.10758e-06 DD step 20459999 vol min/aver 0.315 load imb.: force 6.7% pme mesh/force 1.203 Step Time 20460000 40920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40195e+03 2.40525e+04 1.68588e+04 1.61936e+02 2.76873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38837e+04 -2.69315e+03 -1.47912e+05 5.43612e+02 -1.35701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55441e+04 -8.01568e+04 5.68929e+05 3.05796e+02 -3.49569e+02 Constr. rmsd 3.27056e-06 DD step 20464999 vol min/aver 0.342 load imb.: force 7.0% pme mesh/force 1.262 Step Time 20465000 40930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49280e+03 2.35870e+04 1.68259e+04 2.04777e+02 2.80870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35264e+04 -1.79610e+03 -1.48971e+05 5.72582e+02 -1.35802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54190e+04 -8.03826e+04 5.69122e+05 3.05107e+02 4.08345e+02 Constr. rmsd 3.34097e-06 DD step 20469999 vol min/aver 0.316 load imb.: force 4.3% pme mesh/force 1.240 Step Time 20470000 40940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36882e+03 2.42213e+04 1.68147e+04 1.85659e+02 2.79147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36634e+04 -1.96109e+03 -1.48734e+05 5.68162e+02 -1.35408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46821e+04 -8.07260e+04 5.69390e+05 3.01050e+02 4.13150e+02 Constr. rmsd 3.12766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20474999 vol min/aver 0.302! load imb.: force 10.7% pme mesh/force 1.216 Step Time 20475000 40950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39711e+03 2.39569e+04 1.67668e+04 2.01144e+02 2.85857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34767e+04 -1.85824e+03 -1.49575e+05 6.22701e+02 -1.36106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61167e+04 -7.99897e+04 5.69606e+05 3.08948e+02 3.76700e+02 Constr. rmsd 3.10246e-06 DD step 20479999 vol min/aver 0.404 load imb.: force 7.7% pme mesh/force 1.218 Step Time 20480000 40960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43341e+03 2.40972e+04 1.68938e+04 1.63003e+02 2.84254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35135e+04 -1.83746e+03 -1.49709e+05 5.88540e+02 -1.36041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42014e+04 -8.18400e+04 5.69819e+05 2.98404e+02 1.64301e+02 Constr. rmsd 3.26586e-06 DD step 20484999 vol min/aver 0.383 load imb.: force 5.4% pme mesh/force 1.266 Step Time 20485000 40970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38877e+03 2.41899e+04 1.68400e+04 1.88572e+02 2.71888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36822e+04 -3.04199e+03 -1.46917e+05 5.58183e+02 -1.34757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54071e+04 -7.93501e+04 5.69870e+05 3.05042e+02 -7.35726e+02 Constr. rmsd 3.17395e-06 DD step 20489999 vol min/aver 0.327 load imb.: force 5.9% pme mesh/force 1.284 Step Time 20490000 40980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26503e+03 2.40436e+04 1.68055e+04 1.84846e+02 2.85634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35992e+04 -2.29514e+03 -1.49218e+05 5.60870e+02 -1.36396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45416e+04 -8.18549e+04 5.70075e+05 3.00277e+02 1.12853e+02 Constr. rmsd 3.09984e-06 DD step 20494999 vol min/aver 0.347 load imb.: force 5.4% pme mesh/force 1.267 Step Time 20495000 40990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30584e+03 2.37453e+04 1.69008e+04 1.60645e+02 2.92211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35050e+04 -1.94453e+03 -1.49314e+05 5.44122e+02 -1.36185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50729e+04 -8.11117e+04 5.70274e+05 3.03202e+02 4.46050e+02 Constr. rmsd 3.22587e-06 DD step 20499999 vol min/aver 0.314 load imb.: force 7.7% pme mesh/force 1.211 Step Time 20500000 41000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47010e+03 2.40950e+04 1.67707e+04 1.90839e+02 2.83821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34719e+04 -2.44319e+03 -1.48859e+05 5.32591e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45159e+04 -8.13603e+04 5.70722e+05 3.00135e+02 -2.17357e+02 Constr. rmsd 2.98033e-06 DD step 20504999 vol min/aver 0.319 load imb.: force 7.3% pme mesh/force 1.208 Step Time 20505000 41010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33604e+03 2.44429e+04 1.67420e+04 1.88439e+02 2.85264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35365e+04 -2.25952e+03 -1.48734e+05 5.42871e+02 -1.35425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44793e+04 -8.09454e+04 5.70632e+05 2.99934e+02 1.23990e+02 Constr. rmsd 3.06088e-06 DD step 20509999 vol min/aver 0.324 load imb.: force 7.6% pme mesh/force 1.228 Step Time 20510000 41020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39048e+03 2.38953e+04 1.68634e+04 1.66202e+02 2.90401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36876e+04 -2.29727e+03 -1.47672e+05 6.07622e+02 -1.34830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58452e+04 -7.89843e+04 5.70502e+05 3.07454e+02 2.60306e+02 Constr. rmsd 3.27309e-06 DD step 20514999 vol min/aver 0.330 load imb.: force 10.7% pme mesh/force 1.196 Step Time 20515000 41030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35623e+03 2.40237e+04 1.68693e+04 1.81165e+02 2.85602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34211e+04 -2.47163e+03 -1.47788e+05 5.53227e+02 -1.34841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52708e+04 -7.95707e+04 5.70812e+05 3.04291e+02 6.56963e+01 Constr. rmsd 3.09267e-06 DD step 20519999 vol min/aver 0.303 load imb.: force 10.1% pme mesh/force 1.328 Step Time 20520000 41040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44932e+03 2.40615e+04 1.67619e+04 2.06350e+02 2.85016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33986e+04 -2.75268e+03 -1.48512e+05 5.54273e+02 -1.35780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54241e+04 -8.03557e+04 5.71071e+05 3.05136e+02 1.84563e+02 Constr. rmsd 3.35350e-06 DD step 20524999 vol min/aver 0.323 load imb.: force 7.6% pme mesh/force 1.250 Step Time 20525000 41050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38320e+03 2.37104e+04 1.68894e+04 1.77574e+02 2.82703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35420e+04 -2.52929e+03 -1.48095e+05 5.94806e+02 -1.35584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47758e+04 -8.08078e+04 5.71089e+05 3.01566e+02 3.97131e+02 Constr. rmsd 3.27155e-06 DD step 20529999 vol min/aver 0.316 load imb.: force 5.4% pme mesh/force 1.252 Step Time 20530000 41060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46433e+03 2.36239e+04 1.70416e+04 1.78654e+02 2.77632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34281e+04 -2.67737e+03 -1.48067e+05 5.56379e+02 -1.35531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46348e+04 -8.08967e+04 5.71287e+05 3.00790e+02 1.75510e+02 Constr. rmsd 3.07176e-06 DD step 20534999 vol min/aver 0.303 load imb.: force 6.5% pme mesh/force 1.224 Step Time 20535000 41070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61867e+03 2.38850e+04 1.68375e+04 1.64168e+02 2.80415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34989e+04 -1.88712e+03 -1.49081e+05 5.84189e+02 -1.35573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55107e+04 -8.00626e+04 5.71505e+05 3.05612e+02 2.53027e+02 Constr. rmsd 3.19092e-06 DD step 20539999 vol min/aver 0.314 load imb.: force 6.7% pme mesh/force 1.183 Step Time 20540000 41080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39163e+03 2.41114e+04 1.68871e+04 1.74465e+02 2.73192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35145e+04 -2.81619e+03 -1.47861e+05 5.74468e+02 -1.35320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52145e+04 -8.01059e+04 5.71559e+05 3.03982e+02 -2.31676e+02 Constr. rmsd 3.22502e-06 DD step 20544999 vol min/aver 0.318 load imb.: force 7.1% pme mesh/force 1.212 Step Time 20545000 41090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44557e+03 2.41749e+04 1.67600e+04 1.82338e+02 2.70041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36756e+04 -2.31121e+03 -1.47993e+05 5.75799e+02 -1.35141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54702e+04 -7.96711e+04 5.71815e+05 3.05389e+02 -9.82329e+01 Constr. rmsd 3.18021e-06 DD step 20549999 vol min/aver 0.317 load imb.: force 5.0% pme mesh/force 1.248 Step Time 20550000 41100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38062e+03 2.42496e+04 1.66884e+04 1.89750e+02 2.82406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34911e+04 -2.02029e+03 -1.48382e+05 5.47523e+02 -1.35014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52825e+04 -7.97313e+04 5.71819e+05 3.04356e+02 -2.76533e+02 Constr. rmsd 3.24124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20554999 vol min/aver 0.302! load imb.: force 9.7% pme mesh/force 1.182 Step Time 20555000 41110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46289e+03 2.35040e+04 1.68282e+04 1.59928e+02 2.82531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34777e+04 -1.77318e+03 -1.50227e+05 5.70159e+02 -1.37127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47403e+04 -8.23870e+04 5.72280e+05 3.01370e+02 -3.28775e+02 Constr. rmsd 3.11896e-06 DD step 20559999 vol min/aver 0.315 load imb.: force 5.7% pme mesh/force 1.236 Step Time 20560000 41120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30432e+03 2.46173e+04 1.69149e+04 1.84839e+02 2.80115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33867e+04 -2.38048e+03 -1.48000e+05 6.02526e+02 -1.34342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55923e+04 -7.87500e+04 5.72281e+05 3.06061e+02 6.35577e+01 Constr. rmsd 3.39201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20564999 vol min/aver 0.306! load imb.: force 5.0% pme mesh/force 1.189 Step Time 20565000 41130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42787e+03 2.40479e+04 1.69760e+04 1.50269e+02 2.81926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38804e+04 -2.82216e+03 -1.47573e+05 5.76971e+02 -1.35277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56354e+04 -7.96420e+04 5.72432e+05 3.06299e+02 -3.32810e+02 Constr. rmsd 3.31433e-06 DD step 20569999 vol min/aver 0.358 load imb.: force 5.9% pme mesh/force 1.250 Step Time 20570000 41140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41864e+03 2.38695e+04 1.67840e+04 1.60131e+02 2.82074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36248e+04 -2.13523e+03 -1.48226e+05 5.92393e+02 -1.35341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42642e+04 -8.10767e+04 5.72600e+05 2.98750e+02 -1.62823e+02 Constr. rmsd 3.13085e-06 DD step 20574999 vol min/aver 0.329 load imb.: force 7.5% pme mesh/force 1.217 Step Time 20575000 41150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48112e+03 2.35774e+04 1.69186e+04 1.85460e+02 2.90840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38316e+04 -2.52351e+03 -1.47704e+05 5.88497e+02 -1.35399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60286e+04 -7.93705e+04 5.72851e+05 3.08464e+02 -3.11489e+01 Constr. rmsd 3.29855e-06 DD step 20579999 vol min/aver 0.293 load imb.: force 7.4% pme mesh/force 1.247 Step Time 20580000 41160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38221e+03 2.40056e+04 1.70342e+04 2.01279e+02 2.85778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39452e+04 -2.51621e+03 -1.47786e+05 5.54981e+02 -1.35211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54738e+04 -7.97374e+04 5.72868e+05 3.05409e+02 -2.61499e+01 Constr. rmsd 3.13935e-06 DD step 20584999 vol min/aver 0.302 load imb.: force 5.7% pme mesh/force 1.232 Step Time 20585000 41170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47018e+03 2.38569e+04 1.66709e+04 1.48901e+02 2.81993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38384e+04 -2.14952e+03 -1.48613e+05 5.52350e+02 -1.36082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45684e+04 -8.15134e+04 5.73112e+05 3.00424e+02 5.45308e+01 Constr. rmsd 3.10923e-06 DD step 20589999 vol min/aver 0.324 load imb.: force 6.6% pme mesh/force 1.189 Step Time 20590000 41180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31649e+03 2.38743e+04 1.67748e+04 1.85987e+02 2.83638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38493e+04 -2.75717e+03 -1.47751e+05 6.24823e+02 -1.35745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58530e+04 -7.98919e+04 5.73332e+05 3.07497e+02 -4.66600e+02 Constr. rmsd 3.18416e-06 DD step 20594999 vol min/aver 0.314 load imb.: force 7.3% pme mesh/force 1.197 Step Time 20595000 41190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48403e+03 2.43076e+04 1.67003e+04 1.74206e+02 2.79462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34794e+04 -2.64107e+03 -1.48274e+05 5.53747e+02 -1.35380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49983e+04 -8.03819e+04 5.73406e+05 3.02791e+02 -4.18750e+02 Constr. rmsd 3.17150e-06 DD step 20599999 vol min/aver 0.340 load imb.: force 7.7% pme mesh/force 1.199 Step Time 20600000 41200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39769e+03 2.40267e+04 1.67307e+04 1.44114e+02 2.86324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37458e+04 -1.88757e+03 -1.48924e+05 5.80763e+02 -1.35814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43577e+04 -8.14568e+04 5.73750e+05 2.99264e+02 1.57974e+02 Constr. rmsd 3.19503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20604999 vol min/aver 0.324! load imb.: force 11.2% pme mesh/force 1.271 Step Time 20605000 41210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42586e+03 2.38940e+04 1.69959e+04 1.39354e+02 2.88630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38988e+04 -2.47309e+03 -1.48238e+05 5.80907e+02 -1.35688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51993e+04 -8.04884e+04 5.73873e+05 3.03898e+02 3.75112e+02 Constr. rmsd 3.04344e-06 DD step 20609999 vol min/aver 0.326 load imb.: force 6.2% pme mesh/force 1.215 Step Time 20610000 41220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48765e+03 2.40524e+04 1.71021e+04 1.78817e+02 2.83586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39211e+04 -2.71495e+03 -1.48203e+05 5.75804e+02 -1.35607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47728e+04 -8.08338e+04 5.74150e+05 3.01550e+02 -8.82749e+01 Constr. rmsd 3.14157e-06 DD step 20614999 vol min/aver 0.310 load imb.: force 7.1% pme mesh/force 1.174 Step Time 20615000 41230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39209e+03 2.37861e+04 1.69176e+04 1.55946e+02 2.85135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37096e+04 -2.61337e+03 -1.48864e+05 6.14612e+02 -1.36470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42287e+04 -8.22409e+04 5.74538e+05 2.98554e+02 -2.83005e+02 Constr. rmsd 3.16984e-06 DD step 20619999 vol min/aver 0.325 load imb.: force 6.0% pme mesh/force 1.194 Step Time 20620000 41240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30307e+03 2.37148e+04 1.71423e+04 1.51686e+02 2.89271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36383e+04 -2.14295e+03 -1.49059e+05 5.69484e+02 -1.36066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55133e+04 -8.05528e+04 5.74408e+05 3.05626e+02 -4.32954e+01 Constr. rmsd 3.07492e-06 DD step 20624999 vol min/aver 0.376 load imb.: force 6.6% pme mesh/force 1.216 Step Time 20625000 41250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39272e+03 2.39963e+04 1.68734e+04 1.83174e+02 2.84363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35480e+04 -2.30783e+03 -1.49018e+05 6.00279e+02 -1.35984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45974e+04 -8.13869e+04 5.74460e+05 3.00584e+02 -2.50045e+02 Constr. rmsd 3.18253e-06 DD step 20629999 vol min/aver 0.370 load imb.: force 6.1% pme mesh/force 1.216 Step Time 20630000 41260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39643e+03 2.43282e+04 1.69426e+04 1.81291e+02 2.82232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34739e+04 -2.97146e+03 -1.47519e+05 5.76195e+02 -1.34717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64815e+04 -7.82359e+04 5.74672e+05 3.10957e+02 1.46165e+02 Constr. rmsd 3.24252e-06 DD step 20634999 vol min/aver 0.331 load imb.: force 8.5% pme mesh/force 1.237 Step Time 20635000 41270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46854e+03 2.38649e+04 1.67171e+04 1.75009e+02 2.83444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34763e+04 -2.33839e+03 -1.48393e+05 5.93189e+02 -1.35554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53895e+04 -8.01647e+04 5.74609e+05 3.04945e+02 2.04629e+02 Constr. rmsd 3.10427e-06 DD step 20639999 vol min/aver 0.322 load imb.: force 14.8% pme mesh/force 1.078 Step Time 20640000 41280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16936e+03 2.45515e+04 1.68038e+04 1.59645e+02 2.81589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35305e+04 -1.60422e+03 -1.49180e+05 5.75356e+02 -1.35239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47147e+04 -8.05246e+04 5.75006e+05 3.01230e+02 4.05273e+02 Constr. rmsd 3.20559e-06 DD step 20644999 vol min/aver 0.319 load imb.: force 7.8% pme mesh/force 1.236 Step Time 20645000 41290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21287e+03 2.40948e+04 1.69959e+04 1.75304e+02 2.81842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34889e+04 -2.53081e+03 -1.48417e+05 5.84758e+02 -1.35555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53770e+04 -8.01779e+04 5.75201e+05 3.04876e+02 -2.62394e+01 Constr. rmsd 3.27745e-06 DD step 20649999 vol min/aver 0.300 load imb.: force 6.3% pme mesh/force 1.309 Step Time 20650000 41300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30255e+03 2.36074e+04 1.66695e+04 1.68773e+02 2.82821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29923e+04 -2.50479e+03 -1.49166e+05 5.86660e+02 -1.36500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42866e+04 -8.22132e+04 5.75158e+05 2.98873e+02 -1.00101e+02 Constr. rmsd 3.13824e-06 DD step 20654999 vol min/aver 0.333 load imb.: force 6.3% pme mesh/force 1.216 Step Time 20655000 41310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36383e+03 2.40125e+04 1.68658e+04 1.82458e+02 2.83207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33516e+04 -2.24292e+03 -1.48694e+05 5.69956e+02 -1.35462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45715e+04 -8.08906e+04 5.75281e+05 3.00441e+02 -2.38061e+02 Constr. rmsd 3.10313e-06 DD step 20659999 vol min/aver 0.324 load imb.: force 7.2% pme mesh/force 1.259 Step Time 20660000 41320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35552e+03 2.35954e+04 1.69251e+04 1.58529e+02 2.78825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34704e+04 -1.87788e+03 -1.48860e+05 5.69359e+02 -1.35816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49915e+04 -8.08244e+04 5.75479e+05 3.02754e+02 2.82131e+02 Constr. rmsd 3.09023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20664999 vol min/aver 0.289! load imb.: force 5.6% pme mesh/force 1.232 Step Time 20665000 41330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39473e+03 2.41536e+04 1.67619e+04 1.84278e+02 2.74758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34051e+04 -2.54778e+03 -1.48065e+05 5.67744e+02 -1.35208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51129e+04 -8.00949e+04 5.75892e+05 3.03422e+02 2.51161e+02 Constr. rmsd 3.28585e-06 DD step 20669999 vol min/aver 0.327 load imb.: force 8.5% pme mesh/force 1.206 Step Time 20670000 41340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55428e+03 2.36993e+04 1.67438e+04 1.61677e+02 2.72969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30185e+04 -2.48305e+03 -1.48708e+05 5.93457e+02 -1.35727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49563e+04 -8.07712e+04 5.75820e+05 3.02560e+02 -4.69816e+02 Constr. rmsd 3.12047e-06 DD step 20674999 vol min/aver 0.318 load imb.: force 9.6% pme mesh/force 1.171 Step Time 20675000 41350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48571e+03 2.37040e+04 1.67438e+04 1.66788e+02 2.72992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32660e+04 -2.50700e+03 -1.48762e+05 5.37129e+02 -1.36168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51662e+04 -8.10019e+04 5.75914e+05 3.03716e+02 -2.86624e+02 Constr. rmsd 3.25714e-06 DD step 20679999 vol min/aver 0.337 load imb.: force 7.9% pme mesh/force 1.183 Step Time 20680000 41360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45056e+03 2.40890e+04 1.67947e+04 1.74591e+02 2.91570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31923e+04 -2.71218e+03 -1.48040e+05 5.63390e+02 -1.34956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48573e+04 -8.00992e+04 5.76087e+05 3.02015e+02 1.86689e+02 Constr. rmsd 3.15662e-06 DD step 20684999 vol min/aver 0.339 load imb.: force 5.1% pme mesh/force 1.179 Step Time 20685000 41370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32735e+03 2.41473e+04 1.67965e+04 1.65022e+02 2.89701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33490e+04 -1.87287e+03 -1.49368e+05 5.88513e+02 -1.35669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51575e+04 -8.05111e+04 5.76726e+05 3.03668e+02 6.15559e+02 Constr. rmsd 3.08642e-06 DD step 20689999 vol min/aver 0.308 load imb.: force 6.2% pme mesh/force 1.239 Step Time 20690000 41380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44855e+03 2.40049e+04 1.69385e+04 1.45044e+02 2.83648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32632e+04 -2.44081e+03 -1.48209e+05 5.86726e+02 -1.34953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51999e+04 -7.97529e+04 5.76525e+05 3.03901e+02 4.47940e+02 Constr. rmsd 3.29287e-06 DD step 20694999 vol min/aver 0.320 load imb.: force 8.8% pme mesh/force 1.224 Step Time 20695000 41390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31866e+03 2.40919e+04 1.66874e+04 1.52841e+02 2.77518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31925e+04 -2.15044e+03 -1.48333e+05 5.44309e+02 -1.35106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49201e+04 -8.01857e+04 5.76605e+05 3.02360e+02 1.77013e+02 Constr. rmsd 3.22256e-06 DD step 20699999 vol min/aver 0.370 load imb.: force 6.2% pme mesh/force 1.225 Step Time 20700000 41400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31774e+03 2.43444e+04 1.68453e+04 1.45908e+02 2.81163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37333e+04 -2.21772e+03 -1.47164e+05 5.24232e+02 -1.34126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58801e+04 -7.82454e+04 5.76926e+05 3.07646e+02 4.43613e+01 Constr. rmsd 3.29475e-06 DD step 20704999 vol min/aver 0.361 load imb.: force 4.9% pme mesh/force 1.257 Step Time 20705000 41410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38266e+03 2.40741e+04 1.69404e+04 1.73006e+02 2.69734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37648e+04 -2.43934e+03 -1.48333e+05 5.36444e+02 -1.35733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52717e+04 -8.04615e+04 5.76855e+05 3.04296e+02 -6.64874e+02 Constr. rmsd 3.19471e-06 DD step 20709999 vol min/aver 0.393 load imb.: force 6.4% pme mesh/force 1.205 Step Time 20710000 41420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34493e+03 2.40069e+04 1.69176e+04 1.61392e+02 2.82481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33890e+04 -2.51730e+03 -1.48426e+05 5.70639e+02 -1.35506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51108e+04 -8.03955e+04 5.77040e+05 3.03410e+02 -9.91791e-01 Constr. rmsd 3.16869e-06 DD step 20714999 vol min/aver 0.341 load imb.: force 8.1% pme mesh/force 1.223 Step Time 20715000 41430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39150e+03 2.42719e+04 1.69053e+04 2.07581e+02 2.83169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37210e+04 -2.26900e+03 -1.48854e+05 5.61785e+02 -1.35675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46773e+04 -8.09972e+04 5.77439e+05 3.01024e+02 -4.25468e+02 Constr. rmsd 3.12152e-06 DD step 20719999 vol min/aver 0.345 load imb.: force 7.2% pme mesh/force 1.209 Step Time 20720000 41440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43405e+03 2.41194e+04 1.69415e+04 1.82396e+02 2.80292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37343e+04 -1.87744e+03 -1.49461e+05 5.79598e+02 -1.36013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54474e+04 -8.05653e+04 5.77706e+05 3.05264e+02 2.18890e+02 Constr. rmsd 3.17957e-06 DD step 20724999 vol min/aver 0.374 load imb.: force 6.4% pme mesh/force 1.221 Step Time 20725000 41450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41610e+03 2.38796e+04 1.68621e+04 1.57073e+02 2.77871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35172e+04 -2.73992e+03 -1.48294e+05 5.67447e+02 -1.35890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47279e+04 -8.11623e+04 5.77710e+05 3.01302e+02 -2.29622e+02 Constr. rmsd 3.29609e-06 DD step 20729999 vol min/aver 0.327 load imb.: force 7.2% pme mesh/force 1.204 Step Time 20730000 41460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34416e+03 2.39024e+04 1.69821e+04 1.66155e+02 2.78967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33949e+04 -2.44529e+03 -1.47974e+05 5.60946e+02 -1.35069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56100e+04 -7.94590e+04 5.77766e+05 3.06159e+02 -1.10981e+02 Constr. rmsd 3.11009e-06 DD step 20734999 vol min/aver 0.395 load imb.: force 6.4% pme mesh/force 1.212 Step Time 20735000 41470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58300e+03 2.35503e+04 1.68206e+04 1.55935e+02 2.84098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35154e+04 -2.26629e+03 -1.49098e+05 5.57252e+02 -1.36371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42544e+04 -8.21170e+04 5.78101e+05 2.98696e+02 -1.85031e+02 Constr. rmsd 2.94846e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20739999 vol min/aver 0.288! load imb.: force 8.9% pme mesh/force 1.239 Step Time 20740000 41480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41777e+03 2.36405e+04 1.69874e+04 1.76723e+02 2.85259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32391e+04 -2.40325e+03 -1.48491e+05 5.91008e+02 -1.35467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52611e+04 -8.02062e+04 5.78098e+05 3.04238e+02 -2.49037e+02 Constr. rmsd 3.20669e-06 DD step 20744999 vol min/aver 0.331 load imb.: force 6.5% pme mesh/force 1.218 Step Time 20745000 41490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52069e+03 2.42667e+04 1.72089e+04 2.17274e+02 2.83325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35159e+04 -2.73158e+03 -1.47662e+05 6.04071e+02 -1.34259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61225e+04 -7.81361e+04 5.78377e+05 3.08980e+02 4.37504e+02 Constr. rmsd 3.37999e-06 DD step 20749999 vol min/aver 0.350 load imb.: force 7.5% pme mesh/force 1.161 Step Time 20750000 41500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25294e+03 2.36263e+04 1.68592e+04 1.93540e+02 2.77252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35245e+04 -2.07795e+03 -1.49764e+05 5.69888e+02 -1.37092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39348e+04 -8.31573e+04 5.78651e+05 2.96936e+02 2.60158e+02 Constr. rmsd 3.16057e-06 DD step 20754999 vol min/aver 0.361 load imb.: force 5.0% pme mesh/force 1.236 Step Time 20755000 41510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44391e+03 2.42090e+04 1.69977e+04 1.61336e+02 2.80620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36575e+04 -2.78339e+03 -1.47344e+05 6.16784e+02 -1.34550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54272e+04 -7.91226e+04 5.78488e+05 3.05152e+02 -2.26049e+01 Constr. rmsd 3.19735e-06 DD step 20759999 vol min/aver 0.381 load imb.: force 6.8% pme mesh/force 1.195 Step Time 20760000 41520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33969e+03 2.36666e+04 1.69295e+04 1.44367e+02 2.89120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34812e+04 -2.50297e+03 -1.48438e+05 5.64799e+02 -1.35886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47153e+04 -8.11704e+04 5.78791e+05 3.01233e+02 2.69553e+02 Constr. rmsd 3.12831e-06 DD step 20764999 vol min/aver 0.334 load imb.: force 8.5% pme mesh/force 1.195 Step Time 20765000 41530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33982e+03 2.39169e+04 1.67423e+04 1.70896e+02 2.94618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36164e+04 -2.33191e+03 -1.48461e+05 5.58335e+02 -1.35735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57602e+04 -7.99747e+04 5.79049e+05 3.06986e+02 2.40835e+02 Constr. rmsd 3.15237e-06 DD step 20769999 vol min/aver 0.333 load imb.: force 8.1% pme mesh/force 1.178 Step Time 20770000 41540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38071e+03 2.40416e+04 1.69798e+04 1.25111e+02 2.79803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33178e+04 -2.55915e+03 -1.48699e+05 6.29693e+02 -1.35621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48537e+04 -8.07674e+04 5.79018e+05 3.01995e+02 -2.30575e+02 Constr. rmsd 3.01810e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20774999 vol min/aver 0.294! load imb.: force 5.9% pme mesh/force 1.221 Step Time 20775000 41550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39330e+03 2.41762e+04 1.66290e+04 1.96576e+02 2.80142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34521e+04 -1.86889e+03 -1.48683e+05 5.92541e+02 -1.35215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50373e+04 -8.01775e+04 5.79205e+05 3.03006e+02 2.16974e+02 Constr. rmsd 3.14921e-06 DD step 20779999 vol min/aver 0.301 load imb.: force 5.1% pme mesh/force 1.254 Step Time 20780000 41560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42224e+03 2.40259e+04 1.66973e+04 1.67294e+02 2.92768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34257e+04 -1.93055e+03 -1.49035e+05 5.68763e+02 -1.35582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53694e+04 -8.02124e+04 5.79526e+05 3.04834e+02 5.90228e+02 Constr. rmsd 3.24704e-06 DD step 20784999 vol min/aver 0.314 load imb.: force 5.3% pme mesh/force 1.191 Step Time 20785000 41570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42942e+03 2.37600e+04 1.67850e+04 1.83491e+02 2.90628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31917e+04 -3.25479e+03 -1.48128e+05 5.41136e+02 -1.35970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48002e+04 -8.11696e+04 5.79802e+05 3.01700e+02 -2.11913e+02 Constr. rmsd 3.21920e-06 DD step 20789999 vol min/aver 0.318 load imb.: force 8.2% pme mesh/force 1.285 Step Time 20790000 41580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39374e+03 2.37815e+04 1.69508e+04 1.35126e+02 2.86273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32231e+04 -2.52173e+03 -1.49130e+05 6.37129e+02 -1.36114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53392e+04 -8.07747e+04 5.79783e+05 3.04668e+02 -1.08624e+02 Constr. rmsd 3.22975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20794999 vol min/aver 0.295! load imb.: force 7.4% pme mesh/force 1.210 Step Time 20795000 41590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36925e+03 2.42473e+04 1.69263e+04 2.06824e+02 2.80422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35935e+04 -2.30074e+03 -1.49073e+05 5.35163e+02 -1.35878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53297e+04 -8.05488e+04 5.80133e+05 3.04615e+02 -1.23105e+02 Constr. rmsd 3.08580e-06 DD step 20799999 vol min/aver 0.373 load imb.: force 6.8% pme mesh/force 1.214 Step Time 20800000 41600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40513e+03 2.41516e+04 1.67797e+04 1.61571e+02 2.87487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33875e+04 -2.53283e+03 -1.49046e+05 5.90666e+02 -1.36002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47568e+04 -8.12456e+04 5.80229e+05 3.01462e+02 1.79985e+02 Constr. rmsd 2.99235e-06 DD step 20804999 vol min/aver 0.312 load imb.: force 6.8% pme mesh/force 1.230 Step Time 20805000 41610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44741e+03 2.39606e+04 1.67937e+04 1.67258e+02 2.78969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30350e+04 -2.29588e+03 -1.49243e+05 5.35670e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54289e+04 -8.04503e+04 5.80402e+05 3.05162e+02 -3.48788e+02 Constr. rmsd 3.30281e-06 DD step 20809999 vol min/aver 0.307 load imb.: force 8.9% pme mesh/force 1.180 Step Time 20810000 41620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19447e+03 2.37733e+04 1.69269e+04 1.87385e+02 2.73917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32330e+04 -2.90715e+03 -1.48550e+05 5.62431e+02 -1.36307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45669e+04 -8.17397e+04 5.80304e+05 3.00416e+02 -2.61037e+02 Constr. rmsd 3.34427e-06 DD step 20814999 vol min/aver 0.331 load imb.: force 9.0% pme mesh/force 1.213 Step Time 20815000 41630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29996e+03 2.42852e+04 1.68955e+04 1.69183e+02 2.76691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33097e+04 -1.72836e+03 -1.49552e+05 5.37525e+02 -1.35635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52194e+04 -8.04159e+04 5.80502e+05 3.04008e+02 2.88587e+02 Constr. rmsd 3.17225e-06 DD step 20819999 vol min/aver 0.317 load imb.: force 6.2% pme mesh/force 1.194 Step Time 20820000 41640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40430e+03 2.41768e+04 1.67098e+04 1.75156e+02 2.87953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31159e+04 -2.42507e+03 -1.48088e+05 5.70402e+02 -1.34713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53747e+04 -7.93380e+04 5.80608e+05 3.04864e+02 -3.24418e+02 Constr. rmsd 3.25876e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20824999 vol min/aver 0.289! load imb.: force 8.5% pme mesh/force 1.191 Step Time 20825000 41650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56225e+03 2.34085e+04 1.67327e+04 1.40842e+02 2.79682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35738e+04 -2.17147e+03 -1.48541e+05 5.50923e+02 -1.36094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47947e+04 -8.12996e+04 5.80702e+05 3.01670e+02 -4.40254e+02 Constr. rmsd 3.21001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20829999 vol min/aver 0.298! load imb.: force 7.2% pme mesh/force 1.214 Step Time 20830000 41660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51454e+03 2.39963e+04 1.69711e+04 1.87893e+02 2.72614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35122e+04 -2.27006e+03 -1.48253e+05 6.00355e+02 -1.35039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49256e+04 -8.01132e+04 5.80929e+05 3.02391e+02 -3.21521e+02 Constr. rmsd 3.21408e-06 DD step 20834999 vol min/aver 0.325 load imb.: force 6.3% pme mesh/force 1.209 Step Time 20835000 41670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37146e+03 2.38897e+04 1.68643e+04 1.51861e+02 2.86029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34147e+04 -2.42873e+03 -1.48420e+05 5.69920e+02 -1.35556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49903e+04 -8.05661e+04 5.80918e+05 3.02747e+02 -1.13442e+02 Constr. rmsd 3.12459e-06 DD step 20839999 vol min/aver 0.303 load imb.: force 7.8% pme mesh/force 1.244 Step Time 20840000 41680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24213e+03 2.40175e+04 1.67532e+04 1.73553e+02 2.79511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33169e+04 -2.72825e+03 -1.48772e+05 6.28620e+02 -1.36207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46430e+04 -8.15643e+04 5.81269e+05 3.00835e+02 -2.39548e+02 Constr. rmsd 3.31548e-06 DD step 20844999 vol min/aver 0.359 load imb.: force 4.8% pme mesh/force 1.219 Step Time 20845000 41690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40700e+03 2.42038e+04 1.67151e+04 1.93394e+02 2.71157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32942e+04 -3.15138e+03 -1.48011e+05 5.82505e+02 -1.35643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53450e+04 -8.02982e+04 5.81390e+05 3.04700e+02 -3.98620e+02 Constr. rmsd 3.22553e-06 DD step 20849999 vol min/aver 0.325 load imb.: force 7.1% pme mesh/force 1.195 Step Time 20850000 41700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31455e+03 2.39571e+04 1.68613e+04 1.66148e+02 2.85827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31492e+04 -2.60599e+03 -1.48409e+05 5.81408e+02 -1.35426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51978e+04 -8.02277e+04 5.81824e+05 3.03889e+02 -1.89403e+02 Constr. rmsd 3.18887e-06 DD step 20854999 vol min/aver 0.324 load imb.: force 5.9% pme mesh/force 1.222 Step Time 20855000 41710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52099e+03 2.39870e+04 1.68541e+04 1.54803e+02 2.82627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30560e+04 -2.53586e+03 -1.48044e+05 6.01592e+02 -1.34691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60828e+04 -7.86082e+04 5.81709e+05 3.08762e+02 -2.94807e+02 Constr. rmsd 3.32658e-06 DD step 20859999 vol min/aver 0.313 load imb.: force 6.9% pme mesh/force 1.197 Step Time 20860000 41720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28354e+03 2.40800e+04 1.68733e+04 1.65498e+02 2.83536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34289e+04 -1.97488e+03 -1.48891e+05 5.55509e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43730e+04 -8.11289e+04 5.82116e+05 2.99349e+02 1.90141e+02 Constr. rmsd 3.11695e-06 DD step 20864999 vol min/aver 0.315 load imb.: force 7.3% pme mesh/force 1.162 Step Time 20865000 41730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51508e+03 2.40331e+04 1.67439e+04 1.56495e+02 2.77025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31160e+04 -2.22737e+03 -1.49522e+05 5.92715e+02 -1.36053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49344e+04 -8.11191e+04 5.82241e+05 3.02439e+02 -4.29730e+02 Constr. rmsd 3.21050e-06 Writing checkpoint, step 20867900 at Tue Mar 7 23:57:19 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 20869999 vol min/aver 0.295! load imb.: force 6.9% pme mesh/force 1.182 Step Time 20870000 41740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47966e+03 2.44191e+04 1.68472e+04 1.97690e+02 2.75724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34277e+04 -3.16628e+03 -1.47268e+05 5.75211e+02 -1.34586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47941e+04 -7.97920e+04 5.82419e+05 3.01667e+02 -3.97386e+01 Constr. rmsd 3.12765e-06 DD step 20874999 vol min/aver 0.295 load imb.: force 6.0% pme mesh/force 1.198 Step Time 20875000 41750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48582e+03 2.42882e+04 1.68804e+04 1.67969e+02 2.71570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34040e+04 -2.14849e+03 -1.48663e+05 5.59103e+02 -1.35119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47285e+04 -8.03902e+04 5.82567e+05 3.01306e+02 1.57675e+02 Constr. rmsd 3.19368e-06 DD step 20879999 vol min/aver 0.305 load imb.: force 4.8% pme mesh/force 1.211 Step Time 20880000 41760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38411e+03 2.37772e+04 1.67670e+04 1.33353e+02 2.82795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31262e+04 -2.19819e+03 -1.48622e+05 5.46518e+02 -1.35510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44876e+04 -8.10228e+04 5.82619e+05 2.99980e+02 -1.20166e+02 Constr. rmsd 3.12176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20884999 vol min/aver 0.291! load imb.: force 7.9% pme mesh/force 1.202 Step Time 20885000 41770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50724e+03 2.39767e+04 1.69332e+04 1.70883e+02 2.87177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36035e+04 -1.72342e+03 -1.48643e+05 5.57020e+02 -1.34953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53049e+04 -7.96482e+04 5.82917e+05 3.04479e+02 3.45298e+02 Constr. rmsd 3.23835e-06 DD step 20889999 vol min/aver 0.298 load imb.: force 9.4% pme mesh/force 1.189 Step Time 20890000 41780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32245e+03 2.37598e+04 1.67105e+04 1.70995e+02 2.84559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36916e+04 -2.58558e+03 -1.47459e+05 5.63628e+02 -1.35364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46892e+04 -8.06745e+04 5.82920e+05 3.01090e+02 -8.63220e+01 Constr. rmsd 3.23704e-06 DD step 20894999 vol min/aver 0.328 load imb.: force 7.2% pme mesh/force 1.199 Step Time 20895000 41790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31150e+03 2.44713e+04 1.69710e+04 1.92613e+02 2.78741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38236e+04 -2.81359e+03 -1.47722e+05 5.70080e+02 -1.35055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55384e+04 -7.95170e+04 5.83196e+05 3.05765e+02 -5.40358e+01 Constr. rmsd 3.29851e-06 DD step 20899999 vol min/aver 0.343 load imb.: force 6.5% pme mesh/force 1.195 Step Time 20900000 41800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42231e+03 2.39026e+04 1.67976e+04 1.81480e+02 2.72444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36641e+04 -2.63310e+03 -1.48701e+05 6.04751e+02 -1.36365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49756e+04 -8.13895e+04 5.83571e+05 3.02666e+02 -6.89270e+02 Constr. rmsd 3.28068e-06 DD step 20904999 vol min/aver 0.324 load imb.: force 4.9% pme mesh/force 1.188 Step Time 20905000 41810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22421e+03 2.43152e+04 1.70832e+04 2.04043e+02 2.83105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35662e+04 -2.21976e+03 -1.49354e+05 5.57563e+02 -1.35925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50849e+04 -8.08401e+04 5.83887e+05 3.03268e+02 2.33762e+02 Constr. rmsd 3.10769e-06 DD step 20909999 vol min/aver 0.291 load imb.: force 6.0% pme mesh/force 1.349 Step Time 20910000 41820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49390e+03 2.41470e+04 1.71576e+04 1.77084e+02 2.86396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36698e+04 -2.60482e+03 -1.48130e+05 5.37326e+02 -1.35028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48223e+04 -8.02058e+04 5.83874e+05 3.01822e+02 -4.92595e+01 Constr. rmsd 3.23751e-06 DD step 20914999 vol min/aver 0.309 load imb.: force 7.9% pme mesh/force 1.214 Step Time 20915000 41830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39855e+03 2.41610e+04 1.69481e+04 1.62339e+02 2.84990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37868e+04 -2.69972e+03 -1.48042e+05 5.95655e+02 -1.35413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46290e+04 -8.07838e+04 5.84058e+05 3.00758e+02 6.22828e+00 Constr. rmsd 3.04378e-06 DD step 20919999 vol min/aver 0.322 load imb.: force 8.3% pme mesh/force 1.203 Step Time 20920000 41840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48835e+03 2.39273e+04 1.68692e+04 1.99961e+02 2.85723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36917e+04 -2.25110e+03 -1.48713e+05 5.79672e+02 -1.35734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46633e+04 -8.10706e+04 5.83992e+05 3.00947e+02 -3.60938e+02 Constr. rmsd 3.25366e-06 DD step 20924999 vol min/aver 0.333 load imb.: force 6.0% pme mesh/force 1.270 Step Time 20925000 41850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36578e+03 2.39746e+04 1.69890e+04 1.53547e+02 2.83938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37281e+04 -2.06697e+03 -1.48874e+05 6.01562e+02 -1.35745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51094e+04 -8.06354e+04 5.84480e+05 3.03403e+02 4.19439e+02 Constr. rmsd 3.08432e-06 DD step 20929999 vol min/aver 0.312 load imb.: force 5.5% pme mesh/force 1.202 Step Time 20930000 41860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.10868e+03 2.39190e+04 1.68274e+04 1.55968e+02 2.84494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34814e+04 -2.58430e+03 -1.48781e+05 5.65498e+02 -1.36426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50859e+04 -8.13396e+04 5.84330e+05 3.03273e+02 5.92517e+01 Constr. rmsd 3.15805e-06 DD step 20934999 vol min/aver 0.318 load imb.: force 6.7% pme mesh/force 1.212 Step Time 20935000 41870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34737e+03 2.42018e+04 1.70211e+04 1.93924e+02 2.92068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36103e+04 -2.40491e+03 -1.48496e+05 5.71793e+02 -1.35254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48931e+04 -8.03612e+04 5.84685e+05 3.02212e+02 4.11695e+02 Constr. rmsd 3.10607e-06 DD step 20939999 vol min/aver 0.331 load imb.: force 5.9% pme mesh/force 1.240 Step Time 20940000 41880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26678e+03 2.37310e+04 1.68046e+04 1.91916e+02 2.77729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33371e+04 -2.48921e+03 -1.48800e+05 6.13054e+02 -1.36241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44136e+04 -8.18276e+04 5.84604e+05 2.99572e+02 2.00527e+02 Constr. rmsd 3.20276e-06 DD step 20944999 vol min/aver 0.347 load imb.: force 7.3% pme mesh/force 1.215 Step Time 20945000 41890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34133e+03 2.35291e+04 1.64133e+04 1.62869e+02 2.70064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32754e+04 -2.47646e+03 -1.49359e+05 5.83339e+02 -1.37380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46602e+04 -8.27202e+04 5.84729e+05 3.00930e+02 -6.52738e+02 Constr. rmsd 3.15015e-06 DD step 20949999 vol min/aver 0.347 load imb.: force 7.6% pme mesh/force 1.152 Step Time 20950000 41900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43577e+03 2.41426e+04 1.67774e+04 2.16534e+02 2.79503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33345e+04 -2.31808e+03 -1.48555e+05 5.90556e+02 -1.35249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46701e+04 -8.05793e+04 5.85154e+05 3.00984e+02 2.32458e+01 Constr. rmsd 3.13280e-06 DD step 20954999 vol min/aver 0.321 load imb.: force 8.7% pme mesh/force 1.209 Step Time 20955000 41910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35475e+03 2.42555e+04 1.68665e+04 1.69697e+02 2.75234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33324e+04 -2.53523e+03 -1.48994e+05 5.87457e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47018e+04 -8.11740e+04 5.85332e+05 3.01159e+02 -2.38598e+02 Constr. rmsd 3.24652e-06 DD step 20959999 vol min/aver 0.314 load imb.: force 6.5% pme mesh/force 1.200 Step Time 20960000 41920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26673e+03 2.39188e+04 1.67558e+04 1.61118e+02 2.80217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34939e+04 -2.41877e+03 -1.48588e+05 5.91089e+02 -1.36005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48426e+04 -8.11620e+04 5.85198e+05 3.01934e+02 -1.19086e+02 Constr. rmsd 3.30581e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 20964999 vol min/aver 0.291! load imb.: force 7.5% pme mesh/force 1.182 Step Time 20965000 41930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36948e+03 2.40610e+04 1.68376e+04 1.62075e+02 2.84940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32286e+04 -2.62457e+03 -1.48118e+05 5.74422e+02 -1.35118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51494e+04 -7.99681e+04 5.85417e+05 3.03623e+02 -1.03595e+02 Constr. rmsd 3.28607e-06 DD step 20969999 vol min/aver 0.335 load imb.: force 7.8% pme mesh/force 1.213 Step Time 20970000 41940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35670e+03 2.36423e+04 1.68748e+04 1.68786e+02 2.79210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34110e+04 -2.58356e+03 -1.48736e+05 5.56763e+02 -1.36339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50111e+04 -8.13277e+04 5.85729e+05 3.02862e+02 -2.52913e+02 Constr. rmsd 3.31633e-06 DD step 20974999 vol min/aver 0.366 load imb.: force 5.0% pme mesh/force 1.231 Step Time 20975000 41950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36235e+03 2.42157e+04 1.67563e+04 1.75501e+02 2.90142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35647e+04 -1.65720e+03 -1.49771e+05 5.90132e+02 -1.35991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55571e+04 -8.04341e+04 5.85855e+05 3.05867e+02 1.25437e+02 Constr. rmsd 3.20858e-06 DD step 20979999 vol min/aver 0.387 load imb.: force 6.1% pme mesh/force 1.211 Step Time 20980000 41960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46160e+03 2.38527e+04 1.67523e+04 1.79398e+02 2.84473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34299e+04 -3.07774e+03 -1.48215e+05 6.09098e+02 -1.36023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45836e+04 -8.14396e+04 5.85798e+05 3.00508e+02 -9.19458e+01 Constr. rmsd 3.33181e-06 DD step 20984999 vol min/aver 0.356 load imb.: force 7.4% pme mesh/force 1.208 Step Time 20985000 41970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48741e+03 2.42898e+04 1.66152e+04 1.66155e+02 2.74128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31789e+04 -3.28430e+03 -1.47158e+05 5.93760e+02 -1.34727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50658e+04 -7.96615e+04 5.85817e+05 3.03163e+02 -5.21995e+02 Constr. rmsd 3.17788e-06 DD step 20989999 vol min/aver 0.350 load imb.: force 6.8% pme mesh/force 1.229 Step Time 20990000 41980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45699e+03 2.42015e+04 1.69884e+04 1.92967e+02 2.77876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30415e+04 -2.93245e+03 -1.48449e+05 5.83070e+02 -1.35221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52528e+04 -7.99683e+04 5.86393e+05 3.04192e+02 -1.31234e+02 Constr. rmsd 3.20443e-06 DD step 20994999 vol min/aver 0.321 load imb.: force 8.0% pme mesh/force 1.326 Step Time 20995000 41990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29285e+03 2.34989e+04 1.67243e+04 1.79106e+02 2.77920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33843e+04 -2.04032e+03 -1.49400e+05 5.73357e+02 -1.36776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49071e+04 -8.18693e+04 5.86224e+05 3.02289e+02 7.23362e+01 Constr. rmsd 3.30489e-06 DD step 20999999 vol min/aver 0.317 load imb.: force 4.1% pme mesh/force 1.247 Step Time 21000000 42000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43402e+03 2.37978e+04 1.66807e+04 1.94439e+02 2.76817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32348e+04 -1.56037e+03 -1.49945e+05 5.77440e+02 -1.36287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48356e+04 -8.14518e+04 5.86706e+05 3.01895e+02 1.76761e+02 Constr. rmsd 3.20929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21004999 vol min/aver 0.294! load imb.: force 6.6% pme mesh/force 1.222 Step Time 21005000 42010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57888e+03 2.37850e+04 1.70154e+04 1.73408e+02 2.81309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38241e+04 -2.59682e+03 -1.48502e+05 5.66208e+02 -1.35991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51844e+04 -8.08069e+04 5.86800e+05 3.03816e+02 -5.10647e+02 Constr. rmsd 3.04573e-06 DD step 21009999 vol min/aver 0.322 load imb.: force 5.1% pme mesh/force 1.224 Step Time 21010000 42020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42680e+03 2.41490e+04 1.68069e+04 1.61262e+02 2.86121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36929e+04 -2.89239e+03 -1.47916e+05 5.64890e+02 -1.35531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52162e+04 -8.03151e+04 5.86842e+05 3.03991e+02 3.03944e+02 Constr. rmsd 3.32183e-06 DD step 21014999 vol min/aver 0.316 load imb.: force 7.5% pme mesh/force 1.164 Step Time 21015000 42030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40712e+03 2.39178e+04 1.68528e+04 1.97849e+02 2.85432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34324e+04 -2.49333e+03 -1.48276e+05 5.76867e+02 -1.35395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51029e+04 -8.02922e+04 5.87050e+05 3.03367e+02 3.79835e+02 Constr. rmsd 3.15768e-06 DD step 21019999 vol min/aver 0.380 load imb.: force 6.2% pme mesh/force 1.225 Step Time 21020000 42040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53283e+03 2.43063e+04 1.67564e+04 1.85943e+02 2.81661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32726e+04 -2.78825e+03 -1.48387e+05 6.23284e+02 -1.35226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47652e+04 -8.04612e+04 5.87246e+05 3.01508e+02 -1.80726e+02 Constr. rmsd 3.20065e-06 DD step 21024999 vol min/aver 0.320 load imb.: force 7.3% pme mesh/force 1.198 Step Time 21025000 42050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23623e+03 2.39453e+04 1.68020e+04 1.42538e+02 2.83491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33488e+04 -1.57464e+03 -1.49809e+05 5.52231e+02 -1.36219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44653e+04 -8.17537e+04 5.87420e+05 2.99857e+02 3.26423e+02 Constr. rmsd 3.04469e-06 DD step 21029999 vol min/aver 0.333 load imb.: force 4.6% pme mesh/force 1.222 Step Time 21030000 42060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25846e+03 2.38877e+04 1.69474e+04 2.38344e+02 2.85935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34141e+04 -2.74096e+03 -1.48609e+05 5.88053e+02 -1.35985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51628e+04 -8.08223e+04 5.87686e+05 3.03697e+02 3.30857e+02 Constr. rmsd 3.09819e-06 DD step 21034999 vol min/aver 0.312 load imb.: force 4.9% pme mesh/force 1.223 Step Time 21035000 42070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30406e+03 2.40332e+04 1.67624e+04 1.50733e+02 2.96982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36334e+04 -3.04781e+03 -1.48254e+05 5.55599e+02 -1.36159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45950e+04 -8.15641e+04 5.87818e+05 3.00571e+02 -2.07721e+02 Constr. rmsd 3.10709e-06 DD step 21039999 vol min/aver 0.320 load imb.: force 6.2% pme mesh/force 1.254 Step Time 21040000 42080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51309e+03 2.38563e+04 1.68417e+04 1.61484e+02 2.93155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35779e+04 -2.57252e+03 -1.47804e+05 6.34020e+02 -1.35016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50617e+04 -7.99543e+04 5.87781e+05 3.03140e+02 3.09254e+01 Constr. rmsd 3.17664e-06 DD step 21044999 vol min/aver 0.328 load imb.: force 5.8% pme mesh/force 1.217 Step Time 21045000 42090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36800e+03 2.41997e+04 1.68787e+04 1.58744e+02 2.71553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34156e+04 -2.77839e+03 -1.48313e+05 6.26893e+02 -1.35559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55741e+04 -7.99854e+04 5.87927e+05 3.05961e+02 -1.47905e+02 Constr. rmsd 3.21495e-06 DD step 21049999 vol min/aver 0.315 load imb.: force 7.7% pme mesh/force 1.230 Step Time 21050000 42100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32192e+03 2.34265e+04 1.67360e+04 1.80407e+02 2.94043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31776e+04 -2.11977e+03 -1.48802e+05 5.72486e+02 -1.35922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52910e+04 -8.06308e+04 5.88252e+05 3.04403e+02 7.70654e+01 Constr. rmsd 3.13145e-06 DD step 21054999 vol min/aver 0.298 load imb.: force 6.6% pme mesh/force 1.209 Step Time 21055000 42110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49947e+03 2.41982e+04 1.68894e+04 1.53539e+02 2.92527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33399e+04 -2.71876e+03 -1.48176e+05 6.00534e+02 -1.34969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52533e+04 -7.97155e+04 5.88508e+05 3.04195e+02 1.50569e+02 Constr. rmsd 3.14476e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21059999 vol min/aver 0.301! load imb.: force 7.2% pme mesh/force 1.214 Step Time 21060000 42120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46186e+03 2.40906e+04 1.69000e+04 1.92521e+02 2.95786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35586e+04 -2.47756e+03 -1.48490e+05 6.38724e+02 -1.35285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56593e+04 -7.96253e+04 5.88493e+05 3.06430e+02 1.60692e+02 Constr. rmsd 3.26109e-06 DD step 21064999 vol min/aver 0.302 load imb.: force 7.3% pme mesh/force 1.190 Step Time 21065000 42130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54098e+03 2.40150e+04 1.66479e+04 1.83520e+02 2.80064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39189e+04 -2.36943e+03 -1.48167e+05 5.94617e+02 -1.35673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54090e+04 -8.02640e+04 5.88641e+05 3.05052e+02 -3.05750e+02 Constr. rmsd 3.05083e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21069999 vol min/aver 0.310! load imb.: force 5.0% pme mesh/force 1.217 Step Time 21070000 42140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47760e+03 2.41411e+04 1.68929e+04 1.68965e+02 2.85119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38629e+04 -2.08390e+03 -1.48342e+05 5.47274e+02 -1.35210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49467e+04 -8.02630e+04 5.88886e+05 3.02507e+02 2.09868e+02 Constr. rmsd 3.11185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21074999 vol min/aver 0.307! load imb.: force 8.9% pme mesh/force 1.202 Step Time 21075000 42150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47749e+03 2.44995e+04 1.68901e+04 1.56783e+02 2.82022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34501e+04 -2.24739e+03 -1.48370e+05 5.87894e+02 -1.34636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57266e+04 -7.89091e+04 5.88949e+05 3.06801e+02 5.74369e+01 Constr. rmsd 3.23176e-06 DD step 21079999 vol min/aver 0.324 load imb.: force 9.0% pme mesh/force 1.181 Step Time 21080000 42160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39390e+03 2.38301e+04 1.67698e+04 2.11463e+02 2.92916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30512e+04 -1.93368e+03 -1.48846e+05 6.00496e+02 -1.35096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49565e+04 -8.01398e+04 5.88971e+05 3.02561e+02 -1.59024e+02 Constr. rmsd 3.17118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21084999 vol min/aver 0.307! load imb.: force 5.8% pme mesh/force 1.219 Step Time 21085000 42170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38944e+03 2.39672e+04 1.67952e+04 1.62855e+02 2.75130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33006e+04 -2.61683e+03 -1.47941e+05 6.34328e+02 -1.35158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55457e+04 -7.96122e+04 5.89012e+05 3.05805e+02 -3.23463e+02 Constr. rmsd 3.18891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21089999 vol min/aver 0.296! load imb.: force 6.9% pme mesh/force 1.213 Step Time 21090000 42180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36174e+03 2.41057e+04 1.68929e+04 1.51362e+02 2.82154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33667e+04 -2.45182e+03 -1.48192e+05 5.97355e+02 -1.35080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51789e+04 -7.99008e+04 5.89238e+05 3.03785e+02 -2.15083e+02 Constr. rmsd 3.31785e-06 DD step 21094999 vol min/aver 0.335 load imb.: force 7.8% pme mesh/force 1.248 Step Time 21095000 42190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56601e+03 2.39993e+04 1.69870e+04 1.69451e+02 2.74171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37291e+04 -2.74727e+03 -1.48190e+05 5.78844e+02 -1.35625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54859e+04 -8.01386e+04 5.89269e+05 3.05476e+02 -5.45906e+02 Constr. rmsd 3.25799e-06 DD step 21099999 vol min/aver 0.299 load imb.: force 6.5% pme mesh/force 1.242 Step Time 21100000 42200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44049e+03 2.37972e+04 1.67014e+04 1.72122e+02 2.83035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33277e+04 -1.54763e+03 -1.49385e+05 5.65280e+02 -1.35754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50828e+04 -8.06707e+04 5.89514e+05 3.03256e+02 6.48378e+02 Constr. rmsd 3.08183e-06 DD step 21104999 vol min/aver 0.312 load imb.: force 6.9% pme mesh/force 1.181 Step Time 21105000 42210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48045e+03 2.41460e+04 1.66884e+04 1.51778e+02 2.72585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35599e+04 -2.68896e+03 -1.47608e+05 5.85674e+02 -1.35079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47601e+04 -8.03189e+04 5.89616e+05 3.01480e+02 -2.23691e+02 Constr. rmsd 3.03207e-06 DD step 21109999 vol min/aver 0.308 load imb.: force 11.6% pme mesh/force 1.197 Step Time 21110000 42220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44646e+03 2.39750e+04 1.68029e+04 1.90930e+02 2.91356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34799e+04 -2.33985e+03 -1.48350e+05 5.72121e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57438e+04 -7.95245e+04 5.89796e+05 3.06896e+02 -3.50402e+02 Constr. rmsd 3.28745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21114999 vol min/aver 0.293! load imb.: force 7.5% pme mesh/force 1.204 Step Time 21115000 42230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28274e+03 2.41137e+04 1.67682e+04 1.47997e+02 2.80423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34804e+04 -1.50268e+03 -1.49515e+05 6.62253e+02 -1.35719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50855e+04 -8.06333e+04 5.89982e+05 3.03271e+02 3.45680e+02 Constr. rmsd 3.11313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21119999 vol min/aver 0.297! load imb.: force 9.6% pme mesh/force 1.172 Step Time 21120000 42240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38589e+03 2.40714e+04 1.69000e+04 1.85495e+02 2.75507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37531e+04 -2.18533e+03 -1.48695e+05 5.79790e+02 -1.35755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48617e+04 -8.08937e+04 5.90072e+05 3.02039e+02 -5.73031e+01 Constr. rmsd 3.18604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21124999 vol min/aver 0.280! load imb.: force 8.0% pme mesh/force 1.252 Step Time 21125000 42250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39391e+03 2.38042e+04 1.68372e+04 1.67429e+02 2.86043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32898e+04 -2.53188e+03 -1.47543e+05 5.86617e+02 -1.34715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54783e+04 -7.92368e+04 5.90198e+05 3.05434e+02 -4.50021e+02 Constr. rmsd 3.26816e-06 DD step 21129999 vol min/aver 0.304 load imb.: force 7.9% pme mesh/force 1.250 Step Time 21130000 42260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46277e+03 2.44814e+04 1.67239e+04 1.96614e+02 2.80953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31299e+04 -2.71079e+03 -1.48186e+05 6.33276e+02 -1.34720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53163e+04 -7.94033e+04 5.90541e+05 3.04542e+02 -1.29381e+02 Constr. rmsd 3.35013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21134999 vol min/aver 0.303! load imb.: force 6.5% pme mesh/force 1.216 Step Time 21135000 42270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36046e+03 2.41023e+04 1.68495e+04 1.55291e+02 2.71352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34972e+04 -2.28030e+03 -1.48630e+05 5.53625e+02 -1.35673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48049e+04 -8.08677e+04 5.90612e+05 3.01726e+02 -1.09635e+02 Constr. rmsd 3.16411e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21139999 vol min/aver 0.299! load imb.: force 8.8% pme mesh/force 1.193 Step Time 21140000 42280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38772e+03 2.39505e+04 1.65810e+04 1.87840e+02 2.80302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35027e+04 -2.06069e+03 -1.49478e+05 5.78161e+02 -1.36554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56920e+04 -8.08615e+04 5.90781e+05 3.06610e+02 -1.67709e+02 Constr. rmsd 3.12492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21144999 vol min/aver 0.294! load imb.: force 6.7% pme mesh/force 1.180 Step Time 21145000 42290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30979e+03 2.43303e+04 1.70902e+04 1.59870e+02 2.87492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34813e+04 -2.77619e+03 -1.47898e+05 5.44199e+02 -1.34846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57422e+04 -7.91034e+04 5.90874e+05 3.06887e+02 -4.08746e+02 Constr. rmsd 3.24926e-06 DD step 21149999 vol min/aver 0.306 load imb.: force 5.7% pme mesh/force 1.188 Step Time 21150000 42300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29482e+03 2.40652e+04 1.68803e+04 1.59406e+02 2.72748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31658e+04 -2.40111e+03 -1.48744e+05 5.81845e+02 -1.35602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54251e+04 -8.01769e+04 5.91023e+05 3.05141e+02 -6.91497e+02 Constr. rmsd 3.32279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21154999 vol min/aver 0.316! load imb.: force 8.0% pme mesh/force 1.210 Step Time 21155000 42310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53864e+03 2.34640e+04 1.68076e+04 2.09051e+02 2.91634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29160e+04 -1.76264e+03 -1.49212e+05 5.96889e+02 -1.35358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50714e+04 -8.02865e+04 5.91080e+05 3.03193e+02 -1.22824e+01 Constr. rmsd 3.20655e-06 DD step 21159999 vol min/aver 0.335 load imb.: force 6.8% pme mesh/force 1.209 Step Time 21160000 42320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33195e+03 2.40744e+04 1.68726e+04 1.72849e+02 2.82783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30942e+04 -1.91639e+03 -1.49014e+05 6.17763e+02 -1.35127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53623e+04 -7.97644e+04 5.91108e+05 3.04795e+02 7.30981e+01 Constr. rmsd 3.21065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21164999 vol min/aver 0.326! load imb.: force 6.8% pme mesh/force 1.205 Step Time 21165000 42330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41455e+03 2.40726e+04 1.69568e+04 1.88631e+02 2.78950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35015e+04 -2.54597e+03 -1.48261e+05 6.04917e+02 -1.35281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50694e+04 -8.02117e+04 5.91401e+05 3.03182e+02 -3.12595e+02 Constr. rmsd 3.25957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21169999 vol min/aver 0.336! load imb.: force 10.0% pme mesh/force 1.186 Step Time 21170000 42340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23581e+03 2.39874e+04 1.69152e+04 1.38519e+02 2.88424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32591e+04 -1.99494e+03 -1.49781e+05 5.90722e+02 -1.36283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49292e+04 -8.13542e+04 5.91638e+05 3.02411e+02 -8.05782e+01 Constr. rmsd 3.12611e-06 DD step 21174999 vol min/aver 0.349 load imb.: force 8.9% pme mesh/force 1.185 Step Time 21175000 42350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45437e+03 2.37220e+04 1.68708e+04 1.92423e+02 2.81250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32431e+04 -2.00464e+03 -1.48816e+05 5.95942e+02 -1.35416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56659e+04 -7.97498e+04 5.91919e+05 3.06467e+02 4.02680e+02 Constr. rmsd 3.25418e-06 DD step 21179999 vol min/aver 0.328 load imb.: force 6.2% pme mesh/force 1.203 Step Time 21180000 42360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30800e+03 2.39476e+04 1.66812e+04 1.70016e+02 2.84221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31147e+04 -2.30865e+03 -1.48844e+05 5.62319e+02 -1.35756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41285e+04 -8.16270e+04 5.92139e+05 2.98003e+02 -1.01887e+02 Constr. rmsd 3.05047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21184999 vol min/aver 0.303! load imb.: force 11.0% pme mesh/force 1.185 Step Time 21185000 42370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45924e+03 2.42133e+04 1.66158e+04 1.90677e+02 2.79026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33051e+04 -1.80546e+03 -1.49148e+05 5.81673e+02 -1.35408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57512e+04 -7.96569e+04 5.92326e+05 3.06936e+02 -1.26348e+02 Constr. rmsd 3.28724e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21189999 vol min/aver 0.295! load imb.: force 7.3% pme mesh/force 1.238 Step Time 21190000 42380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31976e+03 2.38902e+04 1.67675e+04 1.41869e+02 2.79491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35699e+04 -2.05321e+03 -1.49101e+05 5.67360e+02 -1.36243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44861e+04 -8.17565e+04 5.92312e+05 2.99971e+02 -1.12538e+02 Constr. rmsd 3.01122e-06 DD step 21194999 vol min/aver 0.307 load imb.: force 7.7% pme mesh/force 1.240 Step Time 21195000 42390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32095e+03 2.43977e+04 1.67740e+04 1.48423e+02 2.69842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36428e+04 -2.14803e+03 -1.48794e+05 6.04439e+02 -1.35641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46617e+04 -8.09792e+04 5.92528e+05 3.00938e+02 -3.32602e+02 Constr. rmsd 3.12077e-06 DD step 21199999 vol min/aver 0.332 load imb.: force 7.6% pme mesh/force 1.173 Step Time 21200000 42400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22347e+03 2.42871e+04 1.65421e+04 1.72331e+02 2.82905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31788e+04 -2.62863e+03 -1.48717e+05 5.57153e+02 -1.35914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47126e+04 -8.12009e+04 5.92942e+05 3.01218e+02 -4.00733e+02 Constr. rmsd 3.10671e-06 DD step 21204999 vol min/aver 0.322 load imb.: force 11.4% pme mesh/force 1.199 Step Time 21205000 42410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49284e+03 2.41689e+04 1.66727e+04 1.65798e+02 2.79148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32156e+04 -2.86544e+03 -1.47907e+05 5.19897e+02 -1.35177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41089e+04 -8.10678e+04 5.92743e+05 2.97895e+02 -6.51089e+02 Constr. rmsd 3.10660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21209999 vol min/aver 0.297! load imb.: force 7.5% pme mesh/force 1.218 Step Time 21210000 42420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35988e+03 2.44542e+04 1.68519e+04 1.61923e+02 2.75892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33723e+04 -1.91381e+03 -1.48672e+05 5.85895e+02 -1.34785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54667e+04 -7.93186e+04 5.92882e+05 3.05370e+02 -6.32307e+01 Constr. rmsd 3.37948e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21214999 vol min/aver 0.299! load imb.: force 8.8% pme mesh/force 1.205 Step Time 21215000 42430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26873e+03 2.41524e+04 1.66442e+04 1.56265e+02 2.78140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28540e+04 -2.63693e+03 -1.48306e+05 5.25689e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49120e+04 -8.03561e+04 5.93086e+05 3.02316e+02 -6.94111e+01 Constr. rmsd 3.22815e-06 DD step 21219999 vol min/aver 0.297 load imb.: force 6.1% pme mesh/force 1.176 Step Time 21220000 42440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41371e+03 2.41793e+04 1.69132e+04 1.82638e+02 2.91394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32919e+04 -3.13159e+03 -1.47510e+05 5.86853e+02 -1.34744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53379e+04 -7.94057e+04 5.93424e+05 3.04661e+02 1.85898e+02 Constr. rmsd 3.23614e-06 DD step 21224999 vol min/aver 0.331 load imb.: force 6.2% pme mesh/force 1.237 Step Time 21225000 42450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26865e+03 2.41814e+04 1.68018e+04 2.07066e+02 2.85238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33534e+04 -2.89765e+03 -1.48406e+05 5.74777e+02 -1.35771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48515e+04 -8.09194e+04 5.93601e+05 3.01983e+02 -3.59393e+01 Constr. rmsd 3.13504e-06 DD step 21229999 vol min/aver 0.314 load imb.: force 11.0% pme mesh/force 1.302 Step Time 21230000 42460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48342e+03 2.42221e+04 1.66934e+04 1.88822e+02 2.86403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32663e+04 -2.06124e+03 -1.48642e+05 5.39735e+02 -1.34978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52886e+04 -7.96897e+04 5.93667e+05 3.04390e+02 3.81692e+01 Constr. rmsd 3.16152e-06 DD step 21234999 vol min/aver 0.336 load imb.: force 5.0% pme mesh/force 1.213 Step Time 21235000 42470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41949e+03 2.36263e+04 1.68672e+04 1.72514e+02 2.75077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31719e+04 -2.26253e+03 -1.48455e+05 5.48014e+02 -1.35506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45179e+04 -8.09876e+04 5.93960e+05 3.00146e+02 -2.79536e+02 Constr. rmsd 3.10849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21239999 vol min/aver 0.310! load imb.: force 6.5% pme mesh/force 1.192 Step Time 21240000 42480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27414e+03 2.40117e+04 1.67179e+04 1.74574e+02 2.84858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29862e+04 -1.79611e+03 -1.49797e+05 6.09645e+02 -1.35942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50581e+04 -8.08843e+04 5.94130e+05 3.03120e+02 3.69156e+02 Constr. rmsd 3.01310e-06 DD step 21244999 vol min/aver 0.364 load imb.: force 5.2% pme mesh/force 1.189 Step Time 21245000 42490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38260e+03 2.37478e+04 1.67393e+04 1.57834e+02 2.80820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31108e+04 -1.97226e+03 -1.49422e+05 5.72149e+02 -1.36097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44820e+04 -8.16151e+04 5.94210e+05 2.99948e+02 5.87164e+01 Constr. rmsd 3.23789e-06 DD step 21249999 vol min/aver 0.322 load imb.: force 6.8% pme mesh/force 1.199 Step Time 21250000 42500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63143e+03 2.39114e+04 1.66957e+04 1.63010e+02 2.76079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33750e+04 -2.45113e+03 -1.48422e+05 5.70711e+02 -1.35515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55027e+04 -8.00122e+04 5.94481e+05 3.05568e+02 1.83464e+02 Constr. rmsd 3.23637e-06 DD step 21254999 vol min/aver 0.363 load imb.: force 7.1% pme mesh/force 1.189 Step Time 21255000 42510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39240e+03 2.37702e+04 1.67275e+04 1.65942e+02 2.87117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33215e+04 -2.96608e+03 -1.48316e+05 5.56688e+02 -1.36120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61005e+04 -8.00190e+04 5.94455e+05 3.08859e+02 1.20846e+02 Constr. rmsd 3.37919e-06 DD step 21259999 vol min/aver 0.326 load imb.: force 5.8% pme mesh/force 1.200 Step Time 21260000 42520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26123e+03 2.41780e+04 1.68765e+04 1.71335e+02 2.81361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33170e+04 -2.13903e+03 -1.48936e+05 6.09852e+02 -1.35482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52119e+04 -8.02697e+04 5.94753e+05 3.03967e+02 7.18941e+00 Constr. rmsd 3.15532e-06 DD step 21264999 vol min/aver 0.346 load imb.: force 8.0% pme mesh/force 1.245 Step Time 21265000 42530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18392e+03 2.42461e+04 1.68478e+04 1.74164e+02 2.81608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32724e+04 -2.61247e+03 -1.48661e+05 5.99049e+02 -1.35679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42618e+04 -8.14171e+04 5.95133e+05 2.98736e+02 -1.86489e+02 Constr. rmsd 3.09410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21269999 vol min/aver 0.300! load imb.: force 6.5% pme mesh/force 1.176 Step Time 21270000 42540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45389e+03 2.40004e+04 1.67896e+04 1.56297e+02 2.75748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31558e+04 -2.41524e+03 -1.48828e+05 5.81812e+02 -1.35659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48833e+04 -8.07757e+04 5.95209e+05 3.02158e+02 -8.90648e+01 Constr. rmsd 3.01479e-06 DD step 21274999 vol min/aver 0.309 load imb.: force 6.3% pme mesh/force 1.208 Step Time 21275000 42550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48108e+03 2.38419e+04 1.67965e+04 1.84260e+02 2.79689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32441e+04 -2.09401e+03 -1.49882e+05 5.77349e+02 -1.36543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55220e+04 -8.10206e+04 5.95372e+05 3.05674e+02 -3.39903e+02 Constr. rmsd 3.23851e-06 DD step 21279999 vol min/aver 0.354 load imb.: force 7.7% pme mesh/force 1.163 Step Time 21280000 42560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22314e+03 2.42328e+04 1.68322e+04 1.34692e+02 2.73195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35699e+04 -3.07172e+03 -1.47655e+05 5.84976e+02 -1.35557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52813e+04 -8.02757e+04 5.95391e+05 3.04349e+02 4.29435e+01 Constr. rmsd 3.33851e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21284999 vol min/aver 0.307! load imb.: force 25.4% pme mesh/force 1.059 Step Time 21285000 42570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20614e+03 2.38477e+04 1.66976e+04 1.31100e+02 2.87799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32404e+04 -1.86562e+03 -1.49080e+05 5.43078e+02 -1.35882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49240e+04 -8.09584e+04 5.95556e+05 3.02382e+02 7.54339e+00 Constr. rmsd 3.14832e-06 DD step 21289999 vol min/aver 0.380 load imb.: force 6.1% pme mesh/force 1.277 Step Time 21290000 42580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41485e+03 2.40109e+04 1.67859e+04 1.71425e+02 2.75815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33911e+04 -2.11220e+03 -1.48532e+05 5.88649e+02 -1.35305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52123e+04 -8.00929e+04 5.95510e+05 3.03969e+02 6.10156e+01 Constr. rmsd 3.15361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21294999 vol min/aver 0.315! load imb.: force 5.6% pme mesh/force 1.246 Step Time 21295000 42590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27467e+03 2.35864e+04 1.71277e+04 1.51346e+02 2.84786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34519e+04 -2.56273e+03 -1.48220e+05 5.64600e+02 -1.35682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53149e+04 -8.03673e+04 5.95457e+05 3.04534e+02 -1.76374e+02 Constr. rmsd 3.20624e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21299999 vol min/aver 0.313! load imb.: force 6.2% pme mesh/force 1.224 Step Time 21300000 42600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21864e+03 2.41162e+04 1.66565e+04 1.60606e+02 2.85784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30805e+04 -2.29481e+03 -1.48577e+05 5.48691e+02 -1.35394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51925e+04 -8.02015e+04 5.95761e+05 3.03860e+02 2.48931e+02 Constr. rmsd 3.16758e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21304999 vol min/aver 0.322! load imb.: force 5.7% pme mesh/force 1.227 Step Time 21305000 42610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43240e+03 2.37074e+04 1.67540e+04 1.83471e+02 2.81935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28631e+04 -2.54501e+03 -1.48742e+05 5.74874e+02 -1.35678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54796e+04 -8.01988e+04 5.95947e+05 3.05441e+02 -7.89072e+01 Constr. rmsd 3.33160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21309999 vol min/aver 0.303! load imb.: force 9.2% pme mesh/force 1.215 Step Time 21310000 42620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17426e+03 2.38610e+04 1.66271e+04 1.89260e+02 2.88665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31362e+04 -2.00224e+03 -1.49094e+05 5.94057e+02 -1.35900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48887e+04 -8.10109e+04 5.96230e+05 3.02188e+02 6.13782e+02 Constr. rmsd 3.29448e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21314999 vol min/aver 0.288! load imb.: force 9.5% pme mesh/force 1.203 Step Time 21315000 42630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37755e+03 2.42328e+04 1.67553e+04 2.09130e+02 2.74146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29853e+04 -1.78516e+03 -1.49311e+05 5.58706e+02 -1.35207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51677e+04 -8.00390e+04 5.96530e+05 3.03724e+02 -2.97722e+02 Constr. rmsd 3.04701e-06 DD step 21319999 vol min/aver 0.338 load imb.: force 5.8% pme mesh/force 1.196 Step Time 21320000 42640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45962e+03 2.40152e+04 1.67824e+04 1.48583e+02 2.77622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29426e+04 -2.04323e+03 -1.49233e+05 5.99593e+02 -1.35438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62016e+04 -7.92360e+04 5.96865e+05 3.09416e+02 1.65160e+02 Constr. rmsd 3.39849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21324999 vol min/aver 0.299! load imb.: force 5.7% pme mesh/force 1.209 Step Time 21325000 42650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37883e+03 2.37111e+04 1.67585e+04 1.64102e+02 2.90580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31956e+04 -2.47717e+03 -1.48159e+05 5.87135e+02 -1.35326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51669e+04 -8.01594e+04 5.96868e+05 3.03719e+02 3.43782e+02 Constr. rmsd 3.30819e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21329999 vol min/aver 0.316! load imb.: force 6.9% pme mesh/force 1.244 Step Time 21330000 42660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41137e+03 2.38621e+04 1.65849e+04 1.54550e+02 2.78469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31859e+04 -2.82165e+03 -1.48448e+05 5.94370e+02 -1.36064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53395e+04 -8.07243e+04 5.96875e+05 3.04670e+02 -4.94490e+02 Constr. rmsd 3.20881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21334999 vol min/aver 0.309! load imb.: force 5.3% pme mesh/force 1.221 Step Time 21335000 42670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24925e+03 2.36325e+04 1.67694e+04 1.57689e+02 2.80057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30524e+04 -2.67079e+03 -1.49284e+05 5.89004e+02 -1.36809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45388e+04 -8.22699e+04 5.97071e+05 3.00261e+02 -4.75471e+02 Constr. rmsd 3.21350e-06 DD step 21339999 vol min/aver 0.362 load imb.: force 18.9% pme mesh/force 1.131 Step Time 21340000 42680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25666e+03 2.41735e+04 1.66003e+04 1.78308e+02 2.77312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30861e+04 -2.37049e+03 -1.48378e+05 5.43398e+02 -1.35310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60873e+04 -7.92223e+04 5.97216e+05 3.08786e+02 -9.99644e+01 Constr. rmsd 3.26657e-06 DD step 21344999 vol min/aver 0.326 load imb.: force 7.4% pme mesh/force 1.156 Step Time 21345000 42690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29938e+03 2.36609e+04 1.67705e+04 1.89655e+02 2.84579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34825e+04 -1.74491e+03 -1.49177e+05 5.89827e+02 -1.36049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57594e+04 -8.02892e+04 5.97234e+05 3.06981e+02 2.19492e+02 Constr. rmsd 3.26312e-06 DD step 21349999 vol min/aver 0.338 load imb.: force 6.4% pme mesh/force 1.231 Step Time 21350000 42700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49499e+03 2.40660e+04 1.68317e+04 1.79189e+02 2.71900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28756e+04 -2.68750e+03 -1.48404e+05 5.88570e+02 -1.35088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56154e+04 -7.94723e+04 5.97407e+05 3.06189e+02 -5.23745e+02 Constr. rmsd 3.31794e-06 DD step 21354999 vol min/aver 0.304 load imb.: force 7.1% pme mesh/force 1.228 Step Time 21355000 42710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34212e+03 2.39633e+04 1.68143e+04 2.03972e+02 2.86685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31348e+04 -2.62876e+03 -1.48102e+05 5.78927e+02 -1.35096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45432e+04 -8.05529e+04 5.97622e+05 3.00286e+02 -2.08075e+00 Constr. rmsd 3.18430e-06 DD step 21359999 vol min/aver 0.348 load imb.: force 6.1% pme mesh/force 1.267 Step Time 21360000 42720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30927e+03 2.38960e+04 1.67857e+04 1.61262e+02 2.85488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30958e+04 -2.04939e+03 -1.48565e+05 5.65937e+02 -1.35137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47351e+04 -8.04016e+04 5.97966e+05 3.01342e+02 1.06099e+02 Constr. rmsd 3.13191e-06 DD step 21364999 vol min/aver 0.365 load imb.: force 8.8% pme mesh/force 1.221 Step Time 21365000 42730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40292e+03 2.40779e+04 1.68487e+04 1.70842e+02 2.76303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33044e+04 -2.82904e+03 -1.48039e+05 5.68289e+02 -1.35341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52590e+04 -8.00820e+04 5.98215e+05 3.04226e+02 -3.85557e+02 Constr. rmsd 3.27090e-06 DD step 21369999 vol min/aver 0.321 load imb.: force 6.8% pme mesh/force 1.209 Step Time 21370000 42740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34914e+03 2.38352e+04 1.68493e+04 1.81006e+02 2.81860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33912e+04 -2.87076e+03 -1.48912e+05 5.51510e+02 -1.36589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52930e+04 -8.12958e+04 5.98312e+05 3.04413e+02 6.35821e+01 Constr. rmsd 3.13064e-06 DD step 21374999 vol min/aver 0.310 load imb.: force 6.2% pme mesh/force 1.236 Step Time 21375000 42750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34308e+03 2.38279e+04 1.67478e+04 1.66525e+02 2.82004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33741e+04 -2.37149e+03 -1.48593e+05 5.62995e+02 -1.35870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46769e+04 -8.11935e+04 5.98277e+05 3.01021e+02 -1.58602e+02 Constr. rmsd 3.22076e-06 DD step 21379999 vol min/aver 0.312 load imb.: force 4.7% pme mesh/force 1.212 Step Time 21380000 42760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21099e+03 2.38801e+04 1.67790e+04 1.94354e+02 2.81713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34213e+04 -2.00518e+03 -1.49239e+05 5.50294e+02 -1.36233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54556e+04 -8.07778e+04 5.98815e+05 3.05309e+02 2.38183e+02 Constr. rmsd 3.19543e-06 DD step 21384999 vol min/aver 0.313 load imb.: force 6.7% pme mesh/force 1.221 Step Time 21385000 42770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46569e+03 2.43930e+04 1.69637e+04 1.81146e+02 2.93642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31739e+04 -1.98122e+03 -1.48445e+05 5.93809e+02 -1.34066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50989e+04 -7.89671e+04 5.98619e+05 3.03345e+02 2.64070e+02 Constr. rmsd 3.14007e-06 DD step 21389999 vol min/aver 0.355 load imb.: force 6.3% pme mesh/force 1.221 Step Time 21390000 42780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47819e+03 2.41175e+04 1.69585e+04 1.81093e+02 2.76779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33759e+04 -2.63382e+03 -1.47717e+05 5.67053e+02 -1.34657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50478e+04 -7.96091e+04 5.98701e+05 3.03064e+02 -1.83071e+02 Constr. rmsd 3.37454e-06 DD step 21394999 vol min/aver 0.330 load imb.: force 8.8% pme mesh/force 1.196 Step Time 21395000 42790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30230e+03 2.40268e+04 1.65623e+04 1.66327e+02 2.80744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31393e+04 -2.84700e+03 -1.48374e+05 5.37151e+02 -1.35958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49943e+04 -8.09642e+04 5.99011e+05 3.02769e+02 -1.43342e+02 Constr. rmsd 3.21679e-06 DD step 21399999 vol min/aver 0.331 load imb.: force 8.4% pme mesh/force 1.151 Step Time 21400000 42800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46601e+03 2.39159e+04 1.69527e+04 1.66343e+02 2.88729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29336e+04 -2.45191e+03 -1.48472e+05 5.87246e+02 -1.34882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47164e+04 -8.01652e+04 5.99119e+05 3.01239e+02 -2.58549e+02 Constr. rmsd 2.98210e-06 DD step 21404999 vol min/aver 0.339 load imb.: force 5.4% pme mesh/force 1.159 Step Time 21405000 42810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33857e+03 2.43035e+04 1.69338e+04 1.93696e+02 2.87075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33096e+04 -2.21239e+03 -1.48883e+05 5.48960e+02 -1.35216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46391e+04 -8.05766e+04 5.99323e+05 3.00814e+02 2.32541e+02 Constr. rmsd 3.04587e-06 DD step 21409999 vol min/aver 0.336 load imb.: force 6.1% pme mesh/force 1.228 Step Time 21410000 42820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35469e+03 2.41249e+04 1.68707e+04 2.04728e+02 2.84386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29409e+04 -1.98975e+03 -1.49609e+05 5.66813e+02 -1.35574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46186e+04 -8.09555e+04 5.99629e+05 3.00701e+02 3.80531e+02 Constr. rmsd 3.19531e-06 DD step 21414999 vol min/aver 0.320 load imb.: force 7.9% pme mesh/force 1.209 Step Time 21415000 42830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43787e+03 2.38752e+04 1.67974e+04 1.72443e+02 2.82556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33220e+04 -3.56236e+03 -1.47326e+05 5.75428e+02 -1.35526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51889e+04 -8.03370e+04 5.99551e+05 3.03841e+02 -4.43428e+02 Constr. rmsd 3.13931e-06 DD step 21419999 vol min/aver 0.312 load imb.: force 7.6% pme mesh/force 1.210 Step Time 21420000 42840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36872e+03 2.38766e+04 1.68030e+04 1.71286e+02 2.78060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32092e+04 -2.21684e+03 -1.49547e+05 6.03691e+02 -1.36369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53656e+04 -8.10039e+04 6.00082e+05 3.04813e+02 2.19313e+02 Constr. rmsd 3.20268e-06 DD step 21424999 vol min/aver 0.309 load imb.: force 7.2% pme mesh/force 1.223 Step Time 21425000 42850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42418e+03 2.41143e+04 1.68998e+04 1.50357e+02 2.77071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33492e+04 -3.30999e+03 -1.46979e+05 5.55995e+02 -1.34723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48121e+04 -7.99106e+04 5.99727e+05 3.01766e+02 -2.96416e+02 Constr. rmsd 3.11588e-06 DD step 21429999 vol min/aver 0.349 load imb.: force 6.7% pme mesh/force 1.224 Step Time 21430000 42860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31156e+03 2.44955e+04 1.67389e+04 1.55629e+02 2.89611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31712e+04 -2.14391e+03 -1.49002e+05 6.03375e+02 -1.35116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54001e+04 -7.97161e+04 6.00186e+05 3.05003e+02 3.06784e+02 Constr. rmsd 3.20881e-06 DD step 21434999 vol min/aver 0.325 load imb.: force 6.0% pme mesh/force 1.192 Step Time 21435000 42870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43759e+03 2.41027e+04 1.67396e+04 1.88636e+02 2.73612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32076e+04 -3.07772e+03 -1.47725e+05 6.07499e+02 -1.35198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57112e+04 -7.94869e+04 6.00294e+05 3.06716e+02 -7.85392e+02 Constr. rmsd 3.12197e-06 DD step 21439999 vol min/aver 0.300 load imb.: force 6.1% pme mesh/force 1.180 Step Time 21440000 42880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42752e+03 2.37009e+04 1.67789e+04 1.54307e+02 2.86315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34687e+04 -2.38572e+03 -1.49825e+05 5.30321e+02 -1.37224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51600e+04 -8.20640e+04 6.00926e+05 3.03681e+02 -4.54614e+01 Constr. rmsd 3.12699e-06 DD step 21444999 vol min/aver 0.310 load imb.: force 7.6% pme mesh/force 1.203 Step Time 21445000 42890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25374e+03 2.35879e+04 1.67855e+04 2.09708e+02 2.85360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31638e+04 -2.34472e+03 -1.49381e+05 5.91742e+02 -1.36607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50083e+04 -8.15991e+04 6.00633e+05 3.02846e+02 -2.27174e+02 Constr. rmsd 3.13532e-06 DD step 21449999 vol min/aver 0.308 load imb.: force 8.7% pme mesh/force 1.159 Step Time 21450000 42900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18912e+03 2.36400e+04 1.69273e+04 1.72531e+02 2.84131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33769e+04 -2.42905e+03 -1.48330e+05 5.97311e+02 -1.35769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41677e+04 -8.16012e+04 6.00927e+05 2.98218e+02 3.66255e+02 Constr. rmsd 3.25031e-06 DD step 21454999 vol min/aver 0.323 load imb.: force 6.6% pme mesh/force 1.205 Step Time 21455000 42910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25961e+03 2.37467e+04 1.69471e+04 1.58450e+02 2.86371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31135e+04 -2.01483e+03 -1.49873e+05 5.16052e+02 -1.36509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40386e+04 -8.24707e+04 6.00935e+05 2.97507e+02 -4.99762e+02 Constr. rmsd 3.16867e-06 DD step 21459999 vol min/aver 0.314 load imb.: force 4.5% pme mesh/force 1.219 Step Time 21460000 42920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20851e+03 2.36370e+04 1.67409e+04 1.94552e+02 2.82071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31829e+04 -2.03926e+03 -1.49556e+05 5.59274e+02 -1.36617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48530e+04 -8.17640e+04 6.00932e+05 3.01991e+02 -1.66084e+02 Constr. rmsd 3.29051e-06 DD step 21464999 vol min/aver 0.305 load imb.: force 6.6% pme mesh/force 1.183 Step Time 21465000 42930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41364e+03 2.35550e+04 1.69262e+04 1.46334e+02 2.83160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32742e+04 -2.06288e+03 -1.49203e+05 5.27288e+02 -1.36140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43789e+04 -8.17615e+04 6.01230e+05 2.99381e+02 8.60141e+01 Constr. rmsd 3.11480e-06 DD step 21469999 vol min/aver 0.323 load imb.: force 6.1% pme mesh/force 1.317 Step Time 21470000 42940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26695e+03 2.36408e+04 1.67512e+04 1.81586e+02 2.78644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31850e+04 -2.98426e+03 -1.48535e+05 5.58643e+02 -1.36519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47438e+04 -8.17753e+04 6.01630e+05 3.01390e+02 1.42542e+01 Constr. rmsd 3.14407e-06 DD step 21474999 vol min/aver 0.343 load imb.: force 7.3% pme mesh/force 1.230 Step Time 21475000 42950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44410e+03 2.38262e+04 1.68226e+04 1.73692e+02 2.78634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31349e+04 -2.03838e+03 -1.49576e+05 5.82649e+02 -1.36114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47638e+04 -8.13498e+04 6.01598e+05 3.01500e+02 8.29797e+01 Constr. rmsd 3.14940e-06 DD step 21479999 vol min/aver 0.324 load imb.: force 6.4% pme mesh/force 1.230 Step Time 21480000 42960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42433e+03 2.42566e+04 1.67584e+04 2.13073e+02 2.72408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35784e+04 -3.18737e+03 -1.48084e+05 6.01716e+02 -1.35872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47552e+04 -8.11167e+04 6.01659e+05 3.01453e+02 -1.12996e+02 Constr. rmsd 3.02487e-06 DD step 21484999 vol min/aver 0.299 load imb.: force 10.9% pme mesh/force 1.245 Step Time 21485000 42970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34451e+03 2.41840e+04 1.69415e+04 1.66877e+02 2.84342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34934e+04 -2.88368e+03 -1.47909e+05 5.83254e+02 -1.35222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55692e+04 -7.96533e+04 6.01786e+05 3.05934e+02 -1.14751e+02 Constr. rmsd 3.20411e-06 DD step 21489999 vol min/aver 0.338 load imb.: force 6.2% pme mesh/force 1.239 Step Time 21490000 42980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44048e+03 2.37180e+04 1.68578e+04 1.63157e+02 2.77952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32939e+04 -2.29074e+03 -1.49225e+05 5.61590e+02 -1.36289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51035e+04 -8.11855e+04 6.01984e+05 3.03370e+02 -1.20503e+02 Constr. rmsd 3.14545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21494999 vol min/aver 0.297! load imb.: force 6.3% pme mesh/force 1.217 Step Time 21495000 42990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26665e+03 2.40807e+04 1.67046e+04 1.89039e+02 2.77250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32691e+04 -2.03270e+03 -1.49216e+05 5.16229e+02 -1.35989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45293e+04 -8.14593e+04 6.02229e+05 3.00209e+02 1.73197e+02 Constr. rmsd 3.21648e-06 DD step 21499999 vol min/aver 0.371 load imb.: force 5.6% pme mesh/force 1.231 Step Time 21500000 43000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26825e+03 2.40018e+04 1.67944e+04 1.62039e+02 2.83375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32575e+04 -2.56246e+03 -1.49182e+05 5.71880e+02 -1.36370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54396e+04 -8.09302e+04 6.02479e+05 3.05221e+02 4.61799e+02 Constr. rmsd 3.20815e-06 DD step 21504999 vol min/aver 0.323 load imb.: force 6.3% pme mesh/force 1.217 Step Time 21505000 43010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36458e+03 2.40268e+04 1.67585e+04 2.09524e+02 2.80074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39417e+04 -2.32416e+03 -1.48214e+05 5.48599e+02 -1.35771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50186e+04 -8.07522e+04 6.02573e+05 3.02903e+02 4.26930e+02 Constr. rmsd 3.17423e-06 DD step 21509999 vol min/aver 0.337 load imb.: force 5.6% pme mesh/force 1.208 Step Time 21510000 43020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18479e+03 2.37927e+04 1.65339e+04 2.23925e+02 2.76322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38230e+04 -2.00242e+03 -1.48838e+05 5.48784e+02 -1.36616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48014e+04 -8.18150e+04 6.02596e+05 3.01707e+02 1.97812e+02 Constr. rmsd 3.09478e-06 DD step 21514999 vol min/aver 0.323 load imb.: force 9.4% pme mesh/force 1.230 Step Time 21515000 43030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34115e+03 2.33830e+04 1.69032e+04 1.90594e+02 2.85462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32866e+04 -2.30377e+03 -1.48985e+05 5.89607e+02 -1.36313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46902e+04 -8.16229e+04 6.02695e+05 3.01095e+02 -2.50082e+02 Constr. rmsd 2.96641e-06 DD step 21519999 vol min/aver 0.313 load imb.: force 8.2% pme mesh/force 1.201 Step Time 21520000 43040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30327e+03 2.42374e+04 1.69095e+04 1.70295e+02 2.85261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31260e+04 -2.83254e+03 -1.48148e+05 5.84819e+02 -1.35049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49285e+04 -8.01205e+04 6.03060e+05 3.02407e+02 2.66573e+02 Constr. rmsd 3.22207e-06 DD step 21524999 vol min/aver 0.309 load imb.: force 8.8% pme mesh/force 1.220 Step Time 21525000 43050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28594e+03 2.38968e+04 1.67859e+04 2.10911e+02 2.86048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32127e+04 -1.47090e+03 -1.49975e+05 5.66988e+02 -1.36051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52148e+04 -8.08365e+04 6.03273e+05 3.03983e+02 6.20288e+02 Constr. rmsd 3.14010e-06 DD step 21529999 vol min/aver 0.358 load imb.: force 7.2% pme mesh/force 1.207 Step Time 21530000 43060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28917e+03 2.43788e+04 1.68745e+04 1.34521e+02 2.77688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30124e+04 -2.34337e+03 -1.48557e+05 5.74422e+02 -1.34884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49379e+04 -7.99462e+04 6.03355e+05 3.02459e+02 1.66314e+02 Constr. rmsd 3.21417e-06 DD step 21534999 vol min/aver 0.325 load imb.: force 8.3% pme mesh/force 1.191 Step Time 21535000 43070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58831e+03 2.44885e+04 1.67585e+04 1.73729e+02 2.77713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30738e+04 -2.46449e+03 -1.48387e+05 5.49193e+02 -1.34590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51440e+04 -7.94458e+04 6.03488e+05 3.03593e+02 3.42256e+01 Constr. rmsd 3.26001e-06 DD step 21539999 vol min/aver 0.387 load imb.: force 7.3% pme mesh/force 1.229 Step Time 21540000 43080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43197e+03 2.43953e+04 1.68015e+04 1.63444e+02 2.78496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29722e+04 -2.37270e+03 -1.48882e+05 5.64476e+02 -1.35085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52885e+04 -7.97963e+04 6.03593e+05 3.04389e+02 -3.00919e+02 Constr. rmsd 3.13467e-06 DD step 21544999 vol min/aver 0.323 load imb.: force 5.0% pme mesh/force 1.256 Step Time 21545000 43090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41571e+03 2.38630e+04 1.65769e+04 1.55674e+02 2.80448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26840e+04 -2.09380e+03 -1.48926e+05 5.96811e+02 -1.35291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56481e+04 -7.96434e+04 6.03716e+05 3.06369e+02 2.15677e+02 Constr. rmsd 3.17093e-06 DD step 21549999 vol min/aver 0.321 load imb.: force 5.6% pme mesh/force 1.196 Step Time 21550000 43100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36443e+03 2.42836e+04 1.68549e+04 1.43122e+02 2.88342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33122e+04 -2.18055e+03 -1.48957e+05 5.54394e+02 -1.35366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44543e+04 -8.09114e+04 6.03854e+05 2.99796e+02 3.70523e+02 Constr. rmsd 3.08166e-06 DD step 21554999 vol min/aver 0.321 load imb.: force 6.4% pme mesh/force 1.183 Step Time 21555000 43110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38175e+03 2.40993e+04 1.66699e+04 1.80985e+02 2.82715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27816e+04 -1.88666e+03 -1.49301e+05 5.51932e+02 -1.35258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50421e+04 -8.02161e+04 6.03966e+05 3.03032e+02 1.43203e+02 Constr. rmsd 3.17665e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21559999 vol min/aver 0.343! load imb.: force 5.5% pme mesh/force 1.201 Step Time 21560000 43120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33282e+03 2.36299e+04 1.68051e+04 1.79505e+02 2.78067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28374e+04 -2.87642e+03 -1.49080e+05 5.88843e+02 -1.36477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49487e+04 -8.15285e+04 6.04261e+05 3.02518e+02 1.52901e+02 Constr. rmsd 3.14687e-06 DD step 21564999 vol min/aver 0.322 load imb.: force 7.2% pme mesh/force 1.219 Step Time 21565000 43130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50026e+03 2.41986e+04 1.69738e+04 1.71477e+02 2.67010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30458e+04 -2.45807e+03 -1.49160e+05 5.60366e+02 -1.35589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51474e+04 -8.04418e+04 6.04546e+05 3.03612e+02 -7.51601e+02 Constr. rmsd 3.15538e-06 DD step 21569999 vol min/aver 0.353 load imb.: force 6.9% pme mesh/force 1.214 Step Time 21570000 43140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50330e+03 2.42026e+04 1.66416e+04 1.60711e+02 2.84740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27298e+04 -3.09334e+03 -1.47842e+05 5.72425e+02 -1.34737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51914e+04 -7.95460e+04 6.04554e+05 3.03854e+02 -5.84490e+02 Constr. rmsd 3.21547e-06 DD step 21574999 vol min/aver 0.325 load imb.: force 5.3% pme mesh/force 1.221 Step Time 21575000 43150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23409e+03 2.41593e+04 1.69326e+04 1.72340e+02 2.91776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31897e+04 -1.90309e+03 -1.48668e+05 5.80669e+02 -1.34764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57604e+04 -7.90034e+04 6.04602e+05 3.06987e+02 2.16682e+02 Constr. rmsd 3.18109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21579999 vol min/aver 0.314! load imb.: force 5.6% pme mesh/force 1.226 Step Time 21580000 43160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19546e+03 2.40445e+04 1.67559e+04 1.74158e+02 2.84088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32067e+04 -2.32361e+03 -1.48707e+05 5.54892e+02 -1.35671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47681e+04 -8.09030e+04 6.04846e+05 3.01524e+02 -1.64508e+02 Constr. rmsd 3.21295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21584999 vol min/aver 0.319! load imb.: force 6.0% pme mesh/force 1.191 Step Time 21585000 43170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31083e+03 2.42947e+04 1.67957e+04 1.78701e+02 2.86203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30599e+04 -2.43847e+03 -1.48661e+05 5.91124e+02 -1.35126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48738e+04 -8.02521e+04 6.05203e+05 3.02105e+02 1.06706e+02 Constr. rmsd 3.06075e-06 DD step 21589999 vol min/aver 0.355 load imb.: force 4.8% pme mesh/force 1.305 Step Time 21590000 43180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41780e+03 2.38019e+04 1.69719e+04 1.45070e+02 2.81276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32391e+04 -2.52197e+03 -1.48377e+05 5.62474e+02 -1.35426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54195e+04 -8.00067e+04 6.05234e+05 3.05110e+02 -4.27472e+02 Constr. rmsd 3.25545e-06 DD step 21594999 vol min/aver 0.345 load imb.: force 5.4% pme mesh/force 1.181 Step Time 21595000 43190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24256e+03 2.46608e+04 1.68134e+04 1.57843e+02 2.78418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31525e+04 -2.26572e+03 -1.49019e+05 5.36473e+02 -1.35242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50770e+04 -8.01650e+04 6.05408e+05 3.03225e+02 1.92076e+01 Constr. rmsd 3.13139e-06 DD step 21599999 vol min/aver 0.324 load imb.: force 5.2% pme mesh/force 1.215 Step Time 21600000 43200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25812e+03 2.35751e+04 1.68452e+04 1.46570e+02 2.88540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36129e+04 -1.76802e+03 -1.48859e+05 5.35271e+02 -1.35994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49619e+04 -8.10319e+04 6.05360e+05 3.02591e+02 6.65310e+02 Constr. rmsd 3.10729e-06 DD step 21604999 vol min/aver 0.299 load imb.: force 5.9% pme mesh/force 1.222 Step Time 21605000 43210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41880e+03 2.38264e+04 1.67372e+04 1.80740e+02 2.87178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34917e+04 -2.14135e+03 -1.49456e+05 5.49110e+02 -1.36505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46873e+04 -8.18179e+04 6.05751e+05 3.01079e+02 -3.61429e+01 Constr. rmsd 3.21078e-06 DD step 21609999 vol min/aver 0.321 load imb.: force 8.0% pme mesh/force 1.215 Step Time 21610000 43220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40373e+03 2.38458e+04 1.69791e+04 1.64984e+02 2.78707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32627e+04 -2.47799e+03 -1.48779e+05 5.31435e+02 -1.35807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57770e+04 -8.00304e+04 6.05729e+05 3.07078e+02 -4.86836e+02 Constr. rmsd 3.31196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21614999 vol min/aver 0.307! load imb.: force 7.4% pme mesh/force 1.239 Step Time 21615000 43230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31274e+03 2.39825e+04 1.69599e+04 1.62116e+02 2.88582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32920e+04 -2.66185e+03 -1.48049e+05 5.92044e+02 -1.35108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46663e+04 -8.04418e+04 6.05857e+05 3.00963e+02 -3.98623e+02 Constr. rmsd 3.13509e-06 DD step 21619999 vol min/aver 0.325 load imb.: force 5.3% pme mesh/force 1.199 Step Time 21620000 43240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40767e+03 2.42399e+04 1.69429e+04 1.77716e+02 2.82483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36921e+04 -2.55907e+03 -1.47145e+05 5.66908e+02 -1.34236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48784e+04 -7.93573e+04 6.06184e+05 3.02131e+02 3.32055e+02 Constr. rmsd 3.04661e-06 DD step 21624999 vol min/aver 0.306 load imb.: force 7.1% pme mesh/force 1.175 Step Time 21625000 43250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12082e+03 2.41030e+04 1.69737e+04 1.69007e+02 2.82077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33444e+04 -1.83958e+03 -1.49777e+05 5.37749e+02 -1.36236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45485e+04 -8.16872e+04 6.06303e+05 3.00315e+02 -6.98086e+01 Constr. rmsd 3.10180e-06 DD step 21629999 vol min/aver 0.323 load imb.: force 6.3% pme mesh/force 1.186 Step Time 21630000 43260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35354e+03 2.38096e+04 1.68645e+04 1.90603e+02 2.78944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35411e+04 -2.18085e+03 -1.48975e+05 6.02231e+02 -1.36087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43342e+04 -8.17531e+04 6.06550e+05 2.99135e+02 2.48096e+02 Constr. rmsd 3.15204e-06 DD step 21634999 vol min/aver 0.323 load imb.: force 6.6% pme mesh/force 1.258 Step Time 21635000 43270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32472e+03 2.39557e+04 1.69687e+04 1.69600e+02 2.88132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32915e+04 -2.07832e+03 -1.48710e+05 5.77433e+02 -1.35203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52883e+04 -7.99145e+04 6.06452e+05 3.04388e+02 -1.69723e+02 Constr. rmsd 3.29113e-06 DD step 21639999 vol min/aver 0.348 load imb.: force 8.1% pme mesh/force 1.229 Step Time 21640000 43280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23381e+03 2.40276e+04 1.69536e+04 1.67042e+02 2.81899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30589e+04 -2.33625e+03 -1.49052e+05 5.61545e+02 -1.35684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49358e+04 -8.07483e+04 6.06602e+05 3.02447e+02 -4.74476e+02 Constr. rmsd 3.34456e-06 DD step 21644999 vol min/aver 0.316 load imb.: force 4.0% pme mesh/force 1.307 Step Time 21645000 43290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50585e+03 2.38991e+04 1.69219e+04 1.65301e+02 2.66327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32230e+04 -1.95684e+03 -1.48655e+05 5.65985e+02 -1.35113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44745e+04 -8.06386e+04 6.06685e+05 2.99907e+02 1.89791e+00 Constr. rmsd 3.05201e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21649999 vol min/aver 0.324! load imb.: force 7.3% pme mesh/force 1.220 Step Time 21650000 43300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54337e+03 2.40440e+04 1.67652e+04 1.60045e+02 2.72706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28545e+04 -2.75392e+03 -1.47972e+05 5.88547e+02 -1.34752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58555e+04 -7.88966e+04 6.06991e+05 3.07510e+02 -2.08897e+02 Constr. rmsd 3.29295e-06 DD step 21654999 vol min/aver 0.340 load imb.: force 7.7% pme mesh/force 1.279 Step Time 21655000 43310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55885e+03 2.38689e+04 1.68183e+04 1.44083e+02 2.85220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31076e+04 -2.08949e+03 -1.49054e+05 5.99924e+02 -1.35408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42265e+04 -8.11819e+04 6.07122e+05 2.98542e+02 6.01629e+01 Constr. rmsd 2.96418e-06 DD step 21659999 vol min/aver 0.330 load imb.: force 4.7% pme mesh/force 1.236 Step Time 21660000 43320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30525e+03 2.40090e+04 1.67621e+04 1.84366e+02 2.83640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32528e+04 -2.36556e+03 -1.48223e+05 5.69297e+02 -1.35175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58296e+04 -7.93456e+04 6.07250e+05 3.07368e+02 1.82712e+02 Constr. rmsd 3.11003e-06 DD step 21664999 vol min/aver 0.376 load imb.: force 6.6% pme mesh/force 1.209 Step Time 21665000 43330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26920e+03 2.37412e+04 1.68908e+04 1.80473e+02 2.86389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36034e+04 -2.68071e+03 -1.47907e+05 5.90717e+02 -1.35655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54086e+04 -8.02466e+04 6.07467e+05 3.05050e+02 2.74306e+02 Constr. rmsd 3.20082e-06 DD step 21669999 vol min/aver 0.329 load imb.: force 7.6% pme mesh/force 1.215 Step Time 21670000 43340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47860e+03 2.38844e+04 1.68883e+04 1.90463e+02 2.80264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35514e+04 -2.58712e+03 -1.48491e+05 5.87016e+02 -1.35798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51057e+04 -8.06922e+04 6.07714e+05 3.03382e+02 -2.18635e+02 Constr. rmsd 3.18222e-06 DD step 21674999 vol min/aver 0.316 load imb.: force 5.1% pme mesh/force 1.190 Step Time 21675000 43350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52991e+03 2.39848e+04 1.71239e+04 1.79495e+02 2.84538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33471e+04 -1.92187e+03 -1.49242e+05 5.82396e+02 -1.35265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49447e+04 -8.03200e+04 6.07924e+05 3.02496e+02 1.65350e+02 Constr. rmsd 3.15371e-06 DD step 21679999 vol min/aver 0.382 load imb.: force 6.1% pme mesh/force 1.191 Step Time 21680000 43360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29668e+03 2.39705e+04 1.69374e+04 1.80224e+02 2.86381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34868e+04 -2.87850e+03 -1.48393e+05 5.46303e+02 -1.35963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43190e+04 -8.16444e+04 6.08144e+05 2.99051e+02 -1.49028e+02 Constr. rmsd 3.15756e-06 DD step 21684999 vol min/aver 0.345 load imb.: force 7.1% pme mesh/force 1.224 Step Time 21685000 43370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50714e+03 2.39252e+04 1.67949e+04 1.86176e+02 2.89025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34284e+04 -2.52550e+03 -1.48261e+05 5.95633e+02 -1.35316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46194e+04 -8.06965e+04 6.08284e+05 3.00705e+02 -1.32001e+01 Constr. rmsd 3.36427e-06 DD step 21689999 vol min/aver 0.443 load imb.: force 4.7% pme mesh/force 1.228 Step Time 21690000 43380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41244e+03 2.40423e+04 1.69023e+04 1.73370e+02 2.82150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32835e+04 -2.82707e+03 -1.48002e+05 6.21964e+02 -1.35139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54787e+04 -7.96605e+04 6.08615e+05 3.05436e+02 3.38928e+02 Constr. rmsd 3.27844e-06 DD step 21694999 vol min/aver 0.374 load imb.: force 8.7% pme mesh/force 1.244 Step Time 21695000 43390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39158e+03 2.42970e+04 1.71051e+04 1.52495e+02 2.83818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35059e+04 -2.54237e+03 -1.48142e+05 6.05789e+02 -1.34800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52192e+04 -7.95812e+04 6.08556e+05 3.04007e+02 6.30137e+01 Constr. rmsd 3.12315e-06 DD step 21699999 vol min/aver 0.374 load imb.: force 5.0% pme mesh/force 1.315 Step Time 21700000 43400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26663e+03 2.44137e+04 1.67522e+04 1.72138e+02 2.65461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37749e+04 -1.95796e+03 -1.49537e+05 5.59865e+02 -1.36451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49721e+04 -8.14787e+04 6.08804e+05 3.02647e+02 -3.57846e+01 Constr. rmsd 3.23667e-06 DD step 21704999 vol min/aver 0.406 load imb.: force 6.4% pme mesh/force 1.227 Step Time 21705000 43410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28538e+03 2.40165e+04 1.69538e+04 1.33726e+02 2.75887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36551e+04 -2.50590e+03 -1.48687e+05 5.94648e+02 -1.36105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49170e+04 -8.11883e+04 6.08839e+05 3.02344e+02 -2.28348e+02 Constr. rmsd 3.15687e-06 DD step 21709999 vol min/aver 0.385 load imb.: force 7.4% pme mesh/force 1.197 Step Time 21710000 43420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17172e+03 2.44500e+04 1.69009e+04 1.79164e+02 2.91995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36646e+04 -3.13478e+03 -1.47241e+05 5.56419e+02 -1.34863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55843e+04 -7.92783e+04 6.09322e+05 3.06017e+02 2.76553e+02 Constr. rmsd 3.20200e-06 DD step 21714999 vol min/aver 0.358 load imb.: force 4.7% pme mesh/force 1.231 Step Time 21715000 43430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32148e+03 2.41282e+04 1.70226e+04 1.74253e+02 2.74928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35096e+04 -1.74265e+03 -1.48724e+05 5.99588e+02 -1.34981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49278e+04 -8.00533e+04 6.09099e+05 3.02403e+02 -1.59590e+02 Constr. rmsd 3.15524e-06 DD step 21719999 vol min/aver 0.334 load imb.: force 6.7% pme mesh/force 1.198 Step Time 21720000 43440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44027e+03 2.41696e+04 1.69421e+04 1.77500e+02 2.78189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33334e+04 -3.08175e+03 -1.47935e+05 5.85307e+02 -1.35254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56017e+04 -7.96519e+04 6.09212e+05 3.06113e+02 -2.51262e+02 Constr. rmsd 3.07042e-06 DD step 21724999 vol min/aver 0.335 load imb.: force 7.9% pme mesh/force 1.200 Step Time 21725000 43450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30190e+03 2.40484e+04 1.69015e+04 1.84979e+02 2.73841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33275e+04 -2.29440e+03 -1.48323e+05 5.88710e+02 -1.35181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53706e+04 -7.98107e+04 6.09235e+05 3.04841e+02 1.54342e+02 Constr. rmsd 3.34543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21729999 vol min/aver 0.329! load imb.: force 11.8% pme mesh/force 1.230 Step Time 21730000 43460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26862e+03 2.41090e+04 1.71486e+04 2.09192e+02 2.87107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32427e+04 -2.59203e+03 -1.48056e+05 5.51489e+02 -1.34733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61111e+04 -7.86216e+04 6.09433e+05 3.08918e+02 -3.65743e+02 Constr. rmsd 3.24404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21734999 vol min/aver 0.334! load imb.: force 26.7% pme mesh/force 1.079 Step Time 21735000 43470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38053e+03 2.43099e+04 1.69336e+04 1.60993e+02 2.75092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34292e+04 -2.03148e+03 -1.49236e+05 5.83402e+02 -1.35577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51669e+04 -8.04103e+04 6.09815e+05 3.03719e+02 -2.05115e+02 Constr. rmsd 3.30233e-06 DD step 21739999 vol min/aver 0.338 load imb.: force 6.7% pme mesh/force 1.238 Step Time 21740000 43480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44708e+03 2.43414e+04 1.67648e+04 1.56824e+02 2.82692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29316e+04 -2.40941e+03 -1.48727e+05 5.96091e+02 -1.34935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48540e+04 -8.00809e+04 6.09888e+05 3.01997e+02 -9.56254e+01 Constr. rmsd 3.09101e-06 DD step 21744999 vol min/aver 0.356 load imb.: force 5.2% pme mesh/force 1.235 Step Time 21745000 43490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18848e+03 2.44855e+04 1.69698e+04 2.04289e+02 2.68940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34640e+04 -2.33490e+03 -1.48288e+05 5.65835e+02 -1.34984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47384e+04 -8.02456e+04 6.09810e+05 3.01360e+02 -7.74318e+02 Constr. rmsd 3.06376e-06 DD step 21749999 vol min/aver 0.345 load imb.: force 5.7% pme mesh/force 1.229 Step Time 21750000 43500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54866e+03 2.39255e+04 1.68921e+04 1.68035e+02 2.99955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32190e+04 -2.48243e+03 -1.47265e+05 5.66573e+02 -1.33866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59405e+04 -7.79255e+04 6.10110e+05 3.07978e+02 3.81567e+02 Constr. rmsd 3.17925e-06 DD step 21754999 vol min/aver 0.339 load imb.: force 4.9% pme mesh/force 1.203 Step Time 21755000 43510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35537e+03 2.40258e+04 1.69409e+04 1.75028e+02 2.79239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33751e+04 -2.31314e+03 -1.48485e+05 5.62437e+02 -1.35321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53942e+04 -7.99268e+04 6.10284e+05 3.04971e+02 1.94080e+02 Constr. rmsd 3.33549e-06 DD step 21759999 vol min/aver 0.384 load imb.: force 5.1% pme mesh/force 1.207 Step Time 21760000 43520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38262e+03 2.36311e+04 1.69215e+04 2.05726e+02 2.81509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37939e+04 -2.90770e+03 -1.47748e+05 5.32890e+02 -1.35960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46664e+04 -8.12938e+04 6.10602e+05 3.00964e+02 -1.68274e+00 Constr. rmsd 3.14395e-06 DD step 21764999 vol min/aver 0.406 load imb.: force 5.4% pme mesh/force 1.254 Step Time 21765000 43530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27403e+03 2.39930e+04 1.69828e+04 1.83273e+02 2.78614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35821e+04 -1.50646e+03 -1.49841e+05 5.84945e+02 -1.36126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47140e+04 -8.14118e+04 6.10646e+05 3.01226e+02 1.86823e+02 Constr. rmsd 3.14205e-06 DD step 21769999 vol min/aver 0.349 load imb.: force 9.0% pme mesh/force 1.240 Step Time 21770000 43540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43879e+03 2.37596e+04 1.71532e+04 1.33086e+02 2.81450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35310e+04 -1.84579e+03 -1.48804e+05 5.98730e+02 -1.35283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48857e+04 -8.03968e+04 6.10810e+05 3.02171e+02 -3.57756e+01 Constr. rmsd 3.11263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 21774999 vol min/aver 0.337! load imb.: force 5.6% pme mesh/force 1.238 Step Time 21775000 43550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40229e+03 2.36406e+04 1.69228e+04 1.93716e+02 2.93268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34639e+04 -2.14165e+03 -1.49182e+05 5.77073e+02 -1.36119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45938e+04 -8.15248e+04 6.10908e+05 3.00564e+02 9.51134e+01 Constr. rmsd 3.10595e-06 DD step 21779999 vol min/aver 0.412 load imb.: force 6.6% pme mesh/force 1.203 Step Time 21780000 43560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49364e+03 2.42668e+04 1.68514e+04 1.62102e+02 2.78326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37696e+04 -2.20715e+03 -1.48405e+05 5.74746e+02 -1.35250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50652e+04 -8.01848e+04 6.11095e+05 3.03160e+02 -1.44329e+02 Constr. rmsd 3.12391e-06 DD step 21784999 vol min/aver 0.344 load imb.: force 5.5% pme mesh/force 1.220 Step Time 21785000 43570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45739e+03 2.38763e+04 1.70893e+04 1.57550e+02 2.74470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34012e+04 -2.21869e+03 -1.49114e+05 5.80538e+02 -1.35828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41878e+04 -8.16404e+04 6.11358e+05 2.98329e+02 4.15647e+01 Constr. rmsd 3.09601e-06 DD step 21789999 vol min/aver 0.316 load imb.: force 5.4% pme mesh/force 1.227 Step Time 21790000 43580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24854e+03 2.39771e+04 1.68243e+04 1.64364e+02 2.70240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34606e+04 -1.84942e+03 -1.49940e+05 5.83840e+02 -1.36750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46072e+04 -8.21427e+04 6.11701e+05 3.00638e+02 -2.12163e+00 Constr. rmsd 3.28498e-06 DD step 21794999 vol min/aver 0.340 load imb.: force 10.6% pme mesh/force 1.250 Step Time 21795000 43590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49632e+03 2.41983e+04 1.70677e+04 1.89906e+02 2.79033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35838e+04 -2.19396e+03 -1.48992e+05 5.80040e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54294e+04 -8.00174e+04 6.11743e+05 3.05164e+02 5.85099e+01 Constr. rmsd 3.21081e-06 DD step 21799999 vol min/aver 0.403 load imb.: force 4.9% pme mesh/force 1.295 Step Time 21800000 43600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34990e+03 2.40132e+04 1.68342e+04 1.62252e+02 2.80285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33744e+04 -2.46561e+03 -1.48567e+05 5.70663e+02 -1.35674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47072e+04 -8.09671e+04 6.11663e+05 3.01188e+02 8.72448e+01 Constr. rmsd 3.39071e-06 DD step 21804999 vol min/aver 0.407 load imb.: force 4.7% pme mesh/force 1.216 Step Time 21805000 43610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42548e+03 2.42810e+04 1.69840e+04 1.50980e+02 2.85842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32411e+04 -2.40888e+03 -1.48981e+05 5.58663e+02 -1.35373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54934e+04 -7.98795e+04 6.12030e+05 3.05517e+02 4.35836e+02 Constr. rmsd 3.12341e-06 DD step 21809999 vol min/aver 0.397 load imb.: force 9.4% pme mesh/force 1.254 Step Time 21810000 43620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29094e+03 2.40936e+04 1.71594e+04 2.15405e+02 2.84806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39117e+04 -1.79794e+03 -1.48514e+05 5.79090e+02 -1.35037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52995e+04 -7.97374e+04 6.12193e+05 3.04449e+02 2.79229e+02 Constr. rmsd 3.28435e-06 DD step 21814999 vol min/aver 0.399 load imb.: force 6.6% pme mesh/force 1.211 Step Time 21815000 43630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34752e+03 2.39433e+04 1.70085e+04 1.73330e+02 2.87663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36806e+04 -1.91719e+03 -1.49364e+05 5.80756e+02 -1.36032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44153e+04 -8.16166e+04 6.12147e+05 2.99581e+02 -1.37729e+01 Constr. rmsd 3.20081e-06 DD step 21819999 vol min/aver 0.475 load imb.: force 6.8% pme mesh/force 1.181 Step Time 21820000 43640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16401e+03 2.41492e+04 1.72376e+04 2.06572e+02 2.93906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33600e+04 -2.29987e+03 -1.48533e+05 5.50423e+02 -1.34947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44199e+04 -8.05266e+04 6.12326e+05 2.99607e+02 4.48137e+02 Constr. rmsd 3.13077e-06 DD step 21824999 vol min/aver 0.381 load imb.: force 4.5% pme mesh/force 1.225 Step Time 21825000 43650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31734e+03 2.41625e+04 1.69975e+04 1.77362e+02 2.92138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31318e+04 -2.34935e+03 -1.48918e+05 5.92491e+02 -1.35230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48068e+04 -8.04236e+04 6.12249e+05 3.01737e+02 3.67263e+02 Constr. rmsd 3.11831e-06 DD step 21829999 vol min/aver 0.495 load imb.: force 22.0% pme mesh/force 1.093 Step Time 21830000 43660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22893e+03 2.43742e+04 1.69130e+04 1.74545e+02 2.84578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36177e+04 -1.89544e+03 -1.48814e+05 5.93291e+02 -1.35197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52411e+04 -7.99559e+04 6.12380e+05 3.04128e+02 1.28116e+02 Constr. rmsd 3.22156e-06 DD step 21834999 vol min/aver 0.355 load imb.: force 5.2% pme mesh/force 1.239 Step Time 21835000 43670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47760e+03 2.45087e+04 1.69180e+04 1.75183e+02 2.84054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36625e+04 -2.84376e+03 -1.47837e+05 5.66895e+02 -1.34856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56151e+04 -7.92414e+04 6.12661e+05 3.06187e+02 -3.82898e+02 Constr. rmsd 3.23230e-06 DD step 21839999 vol min/aver 0.332 load imb.: force 7.8% pme mesh/force 1.163 Step Time 21840000 43680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31678e+03 2.40602e+04 1.70803e+04 1.85137e+02 2.90015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34760e+04 -2.07886e+03 -1.47762e+05 5.89027e+02 -1.34185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55251e+04 -7.86598e+04 6.12717e+05 3.05691e+02 1.67376e+02 Constr. rmsd 3.06215e-06 DD step 21844999 vol min/aver 0.357 load imb.: force 6.3% pme mesh/force 1.206 Step Time 21845000 43690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33499e+03 2.38763e+04 1.69026e+04 1.77752e+02 2.86336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30809e+04 -2.43255e+03 -1.48660e+05 5.92240e+02 -1.35427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49622e+04 -8.04643e+04 6.12836e+05 3.02593e+02 -2.75401e+02 Constr. rmsd 3.10142e-06 DD step 21849999 vol min/aver 0.339 load imb.: force 7.6% pme mesh/force 1.223 Step Time 21850000 43700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41945e+03 2.38091e+04 1.70993e+04 1.72517e+02 2.80029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32494e+04 -1.74739e+03 -1.49053e+05 5.97320e+02 -1.35152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48195e+04 -8.03326e+04 6.13115e+05 3.01807e+02 -1.32911e+01 Constr. rmsd 3.25183e-06 DD step 21854999 vol min/aver 0.355 load imb.: force 5.2% pme mesh/force 1.226 Step Time 21855000 43710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45664e+03 2.39691e+04 1.69817e+04 1.82135e+02 2.77581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32169e+04 -1.94439e+03 -1.49256e+05 5.73674e+02 -1.35478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46398e+04 -8.08384e+04 6.13496e+05 3.00818e+02 -2.99405e+02 Constr. rmsd 3.23669e-06 DD step 21859999 vol min/aver 0.339 load imb.: force 6.5% pme mesh/force 1.231 Step Time 21860000 43720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35632e+03 2.40540e+04 1.69847e+04 1.66207e+02 2.76363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31994e+04 -1.60763e+03 -1.49258e+05 6.01824e+02 -1.35138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54502e+04 -7.96883e+04 6.13485e+05 3.05279e+02 1.48469e+02 Constr. rmsd 3.21486e-06 DD step 21864999 vol min/aver 0.324 load imb.: force 7.0% pme mesh/force 1.185 Step Time 21865000 43730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27194e+03 2.39647e+04 1.70394e+04 1.46111e+02 2.77623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33455e+04 -2.23470e+03 -1.49214e+05 5.49706e+02 -1.36046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47620e+04 -8.12844e+04 6.13808e+05 3.01490e+02 -4.03488e+00 Constr. rmsd 3.17062e-06 DD step 21869999 vol min/aver 0.353 load imb.: force 4.6% pme mesh/force 1.231 Step Time 21870000 43740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52111e+03 2.42643e+04 1.70105e+04 1.65407e+02 2.80005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35944e+04 -2.23084e+03 -1.48425e+05 5.89851e+02 -1.34899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50716e+04 -7.98272e+04 6.13793e+05 3.03195e+02 -1.99482e+02 Constr. rmsd 3.25865e-06 DD step 21874999 vol min/aver 0.349 load imb.: force 6.3% pme mesh/force 1.209 Step Time 21875000 43750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41632e+03 2.39718e+04 1.69680e+04 1.86388e+02 2.70859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32717e+04 -1.89894e+03 -1.49142e+05 5.86329e+02 -1.35475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56210e+04 -7.98540e+04 6.13975e+05 3.06219e+02 5.79528e+01 Constr. rmsd 3.22818e-06 DD step 21879999 vol min/aver 0.360 load imb.: force 4.6% pme mesh/force 1.223 Step Time 21880000 43760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31811e+03 2.39935e+04 1.71109e+04 2.13343e+02 2.88622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34122e+04 -2.07062e+03 -1.48291e+05 5.79144e+02 -1.34673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51786e+04 -7.94943e+04 6.14067e+05 3.03784e+02 -7.58017e+01 Constr. rmsd 3.24989e-06 DD step 21884999 vol min/aver 0.359 load imb.: force 12.7% pme mesh/force 1.170 Step Time 21885000 43770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41861e+03 2.42140e+04 1.70175e+04 1.91964e+02 2.80763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36751e+04 -2.32949e+03 -1.48387e+05 5.74286e+02 -1.35167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51551e+04 -8.00122e+04 6.14371e+05 3.03655e+02 4.23120e+01 Constr. rmsd 3.21116e-06 DD step 21889999 vol min/aver 0.345 load imb.: force 5.7% pme mesh/force 1.216 Step Time 21890000 43780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32890e+03 2.40173e+04 1.69203e+04 1.30913e+02 2.80213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37230e+04 -2.52421e+03 -1.47646e+05 5.83076e+02 -1.35110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48224e+04 -8.02880e+04 6.14438e+05 3.01823e+02 -1.03131e+02 Constr. rmsd 3.16751e-06 DD step 21894999 vol min/aver 0.347 load imb.: force 6.3% pme mesh/force 1.218 Step Time 21895000 43790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26142e+03 2.38282e+04 1.69901e+04 1.83345e+02 2.75455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33415e+04 -2.13260e+03 -1.48076e+05 5.75143e+02 -1.34957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52880e+04 -7.96694e+04 6.14427e+05 3.04386e+02 -3.26637e+01 Constr. rmsd 3.20918e-06 DD step 21899999 vol min/aver 0.366 load imb.: force 4.1% pme mesh/force 1.222 Step Time 21900000 43800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25048e+03 2.42552e+04 1.70580e+04 1.80636e+02 2.88447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32607e+04 -2.50708e+03 -1.49116e+05 5.72308e+02 -1.35682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48330e+04 -8.08492e+04 6.14619e+05 3.01881e+02 -9.93452e+01 Constr. rmsd 3.26672e-06 DD step 21904999 vol min/aver 0.310 load imb.: force 7.9% pme mesh/force 1.212 Step Time 21905000 43810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27573e+03 2.40491e+04 1.69955e+04 1.68715e+02 2.79952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34349e+04 -1.89949e+03 -1.48439e+05 5.69144e+02 -1.34916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52327e+04 -7.96833e+04 6.14939e+05 3.04082e+02 2.68945e+02 Constr. rmsd 3.04532e-06 DD step 21909999 vol min/aver 0.349 load imb.: force 4.9% pme mesh/force 1.229 Step Time 21910000 43820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27140e+03 2.37109e+04 1.68568e+04 1.49242e+02 2.93402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35437e+04 -1.63750e+03 -1.48548e+05 5.49368e+02 -1.35257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51817e+04 -8.00755e+04 6.14983e+05 3.03801e+02 4.75589e+02 Constr. rmsd 3.30730e-06 DD step 21914999 vol min/aver 0.340 load imb.: force 6.1% pme mesh/force 1.183 Step Time 21915000 43830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26914e+03 2.36063e+04 1.68824e+04 1.75977e+02 2.87854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30083e+04 -1.88717e+03 -1.49277e+05 6.09673e+02 -1.35750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48194e+04 -8.09309e+04 6.15336e+05 3.01806e+02 1.70950e+02 Constr. rmsd 3.27793e-06 DD step 21919999 vol min/aver 0.344 load imb.: force 5.4% pme mesh/force 1.190 Step Time 21920000 43840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30351e+03 2.40013e+04 1.69121e+04 1.54712e+02 2.84861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34010e+04 -2.40520e+03 -1.47932e+05 5.43069e+02 -1.34974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55519e+04 -7.94225e+04 6.15216e+05 3.05839e+02 6.80606e-02 Constr. rmsd 3.25201e-06 DD step 21924999 vol min/aver 0.367 load imb.: force 6.4% pme mesh/force 1.186 Step Time 21925000 43850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43797e+03 2.36191e+04 1.66463e+04 2.22742e+02 2.83654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34097e+04 -1.75276e+03 -1.49244e+05 6.03108e+02 -1.36041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45011e+04 -8.15395e+04 6.15664e+05 3.00054e+02 6.74491e+01 Constr. rmsd 3.13112e-06 DD step 21929999 vol min/aver 0.361 load imb.: force 5.8% pme mesh/force 1.215 Step Time 21930000 43860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36029e+03 2.36268e+04 1.69138e+04 1.34562e+02 2.87569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32109e+04 -1.92768e+03 -1.49234e+05 5.96650e+02 -1.35865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44687e+04 -8.13960e+04 6.15741e+05 2.99875e+02 1.49206e+02 Constr. rmsd 3.26005e-06 DD step 21934999 vol min/aver 0.367 load imb.: force 5.2% pme mesh/force 1.222 Step Time 21935000 43870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29026e+03 2.37823e+04 1.69030e+04 1.66048e+02 2.90484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34708e+04 -1.69784e+03 -1.49722e+05 5.61645e+02 -1.36282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39808e+04 -8.23016e+04 6.16100e+05 2.97189e+02 3.24977e+02 Constr. rmsd 3.23013e-06 DD step 21939999 vol min/aver 0.382 load imb.: force 8.0% pme mesh/force 1.252 Step Time 21940000 43880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24864e+03 2.37713e+04 1.68545e+04 1.77092e+02 2.93422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33430e+04 -2.31929e+03 -1.48473e+05 5.64245e+02 -1.35585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49472e+04 -8.06377e+04 6.15980e+05 3.02510e+02 3.39040e+02 Constr. rmsd 3.14469e-06 DD step 21944999 vol min/aver 0.334 load imb.: force 6.7% pme mesh/force 1.205 Step Time 21945000 43890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39575e+03 2.39497e+04 1.69355e+04 1.51823e+02 2.85966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36110e+04 -1.96269e+03 -1.49415e+05 5.76253e+02 -1.36120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53823e+04 -8.07378e+04 6.16403e+05 3.04905e+02 1.54372e+02 Constr. rmsd 3.24092e-06 DD step 21949999 vol min/aver 0.324 load imb.: force 7.0% pme mesh/force 1.240 Step Time 21950000 43900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34772e+03 2.38787e+04 1.69416e+04 1.67383e+02 2.99828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32818e+04 -2.24057e+03 -1.48526e+05 5.73903e+02 -1.35141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49831e+04 -8.01579e+04 6.16355e+05 3.02707e+02 1.03220e+02 Constr. rmsd 3.19405e-06 DD step 21954999 vol min/aver 0.334 load imb.: force 7.3% pme mesh/force 1.194 Step Time 21955000 43910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38588e+03 2.39880e+04 1.68289e+04 1.61394e+02 2.85018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35065e+04 -2.23052e+03 -1.48963e+05 5.59974e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54131e+04 -8.05129e+04 6.16740e+05 3.05075e+02 4.11819e+02 Constr. rmsd 3.31017e-06 DD step 21959999 vol min/aver 0.341 load imb.: force 5.6% pme mesh/force 1.199 Step Time 21960000 43920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48672e+03 2.40428e+04 1.69075e+04 1.54915e+02 2.74193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37908e+04 -2.95741e+03 -1.48089e+05 5.99786e+02 -1.35904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54720e+04 -8.04316e+04 6.16953e+05 3.05399e+02 2.11197e+02 Constr. rmsd 3.27019e-06 DD step 21964999 vol min/aver 0.325 load imb.: force 6.4% pme mesh/force 1.195 Step Time 21965000 43930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36984e+03 2.40325e+04 1.69688e+04 1.79332e+02 2.84473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35639e+04 -2.50489e+03 -1.48975e+05 5.78400e+02 -1.36070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57049e+04 -8.03656e+04 6.17100e+05 3.06681e+02 7.64754e+00 Constr. rmsd 3.34154e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21969999 vol min/aver 0.349! load imb.: force 9.3% pme mesh/force 1.156 Step Time 21970000 43940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43169e+03 2.36634e+04 1.68985e+04 1.30942e+02 2.86576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34401e+04 -2.71632e+03 -1.48362e+05 5.85021e+02 -1.35943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48559e+04 -8.10869e+04 6.17020e+05 3.02007e+02 -1.57037e+02 Constr. rmsd 3.15008e-06 DD step 21974999 vol min/aver 0.377 load imb.: force 7.1% pme mesh/force 1.192 Step Time 21975000 43950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41412e+03 2.41445e+04 1.68738e+04 1.63242e+02 2.88312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35227e+04 -2.82100e+03 -1.48414e+05 5.81404e+02 -1.35698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49073e+04 -8.07903e+04 6.17284e+05 3.02290e+02 4.39640e+01 Constr. rmsd 3.02919e-06 DD step 21979999 vol min/aver 0.407 load imb.: force 4.8% pme mesh/force 1.229 Step Time 21980000 43960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49563e+03 2.38413e+04 1.69387e+04 1.29878e+02 2.78158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38897e+04 -2.09034e+03 -1.48709e+05 6.02970e+02 -1.35899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49074e+04 -8.09915e+04 6.17279e+05 3.02291e+02 -1.94946e+02 Constr. rmsd 3.16422e-06 DD step 21984999 vol min/aver 0.343 load imb.: force 5.3% pme mesh/force 1.242 Step Time 21985000 43970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26070e+03 2.42095e+04 1.67397e+04 1.60638e+02 2.75150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34412e+04 -2.62913e+03 -1.48661e+05 6.35416e+02 -1.35973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44469e+04 -8.15264e+04 6.17643e+05 2.99756e+02 -6.12662e+01 Constr. rmsd 3.18242e-06 DD step 21989999 vol min/aver 0.349 load imb.: force 6.5% pme mesh/force 1.223 Step Time 21990000 43980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25254e+03 2.40963e+04 1.68504e+04 1.81058e+02 2.87672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33532e+04 -1.81878e+03 -1.49312e+05 6.18402e+02 -1.35609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52146e+04 -8.03942e+04 6.17788e+05 3.03982e+02 9.13953e+01 Constr. rmsd 3.23383e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21994999 vol min/aver 0.327! load imb.: force 9.0% pme mesh/force 1.227 Step Time 21995000 43990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26873e+03 2.40220e+04 1.69647e+04 2.04847e+02 2.90406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38417e+04 -3.20101e+03 -1.47150e+05 5.87312e+02 -1.35241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47575e+04 -8.04833e+04 6.17772e+05 3.01465e+02 -1.73001e+02 Constr. rmsd 3.05039e-06 DD step 21999999 vol min/aver 0.332 load imb.: force 5.1% pme mesh/force 1.219 Step Time 22000000 44000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33766e+03 2.38822e+04 1.68365e+04 1.45563e+02 2.79078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35240e+04 -2.43746e+03 -1.49056e+05 5.67960e+02 -1.36456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57426e+04 -8.07137e+04 6.17954e+05 3.06889e+02 -3.23832e+01 Constr. rmsd 3.25277e-06 DD step 22004999 vol min/aver 0.375 load imb.: force 6.1% pme mesh/force 1.212 Step Time 22005000 44010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33123e+03 2.39586e+04 1.67561e+04 1.78896e+02 2.76041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35233e+04 -2.15035e+03 -1.48637e+05 6.03484e+02 -1.35722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56859e+04 -8.00358e+04 6.17940e+05 3.06577e+02 1.11515e+02 Constr. rmsd 3.14614e-06 DD step 22009999 vol min/aver 0.414 load imb.: force 5.8% pme mesh/force 1.232 Step Time 22010000 44020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24141e+03 2.34100e+04 1.67778e+04 2.08164e+02 2.88591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32934e+04 -2.07124e+03 -1.49269e+05 5.56301e+02 -1.36554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46178e+04 -8.19365e+04 6.18200e+05 3.00696e+02 2.40478e+01 Constr. rmsd 3.22999e-06 DD step 22014999 vol min/aver 0.340 load imb.: force 7.0% pme mesh/force 1.200 Step Time 22015000 44030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41083e+03 2.34740e+04 1.68272e+04 1.44408e+02 2.88863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34584e+04 -2.15364e+03 -1.48233e+05 6.12481e+02 -1.35488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39026e+04 -8.15853e+04 6.18255e+05 2.96759e+02 -8.08562e+01 Constr. rmsd 3.12851e-06 DD step 22019999 vol min/aver 0.317 load imb.: force 7.8% pme mesh/force 1.226 Step Time 22020000 44040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28265e+03 2.36679e+04 1.69580e+04 1.57827e+02 2.90537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37138e+04 -1.83607e+03 -1.49403e+05 6.10777e+02 -1.36370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52130e+04 -8.11575e+04 6.18527e+05 3.03973e+02 -1.64584e+02 Constr. rmsd 3.20292e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 22024999 vol min/aver 0.376! load imb.: force 9.8% pme mesh/force 1.202 Step Time 22025000 44050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39505e+03 2.37933e+04 1.69955e+04 1.86653e+02 2.82164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36882e+04 -1.50240e+03 -1.49455e+05 5.67737e+02 -1.35886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49026e+04 -8.09834e+04 6.18666e+05 3.02264e+02 -2.07208e+01 Constr. rmsd 3.17829e-06 DD step 22029999 vol min/aver 0.368 load imb.: force 7.3% pme mesh/force 1.217 Step Time 22030000 44060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43526e+03 2.40265e+04 1.70379e+04 1.64226e+02 2.91699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35290e+04 -1.48807e+03 -1.48570e+05 5.88873e+02 -1.34417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58676e+04 -7.85496e+04 6.18736e+05 3.07577e+02 5.42500e+02 Constr. rmsd 3.16156e-06 DD step 22034999 vol min/aver 0.315 load imb.: force 7.4% pme mesh/force 1.159 Step Time 22035000 44070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25688e+03 2.42837e+04 1.68853e+04 1.61463e+02 2.82872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31136e+04 -1.56353e+03 -1.49933e+05 5.99442e+02 -1.35595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53469e+04 -8.02476e+04 6.19062e+05 3.04710e+02 -3.22963e+01 Constr. rmsd 3.14522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22039999 vol min/aver 0.311! load imb.: force 6.9% pme mesh/force 1.248 Step Time 22040000 44080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30835e+03 2.39608e+04 1.67947e+04 1.80702e+02 2.89110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30418e+04 -2.24633e+03 -1.49409e+05 5.68134e+02 -1.35994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46454e+04 -8.13481e+04 6.19261e+05 3.00848e+02 1.16124e+02 Constr. rmsd 3.17781e-06 DD step 22044999 vol min/aver 0.329 load imb.: force 7.0% pme mesh/force 1.234 Step Time 22045000 44090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37928e+03 2.40496e+04 1.69736e+04 1.61889e+02 2.88111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32195e+04 -2.41819e+03 -1.49128e+05 6.10609e+02 -1.35710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49355e+04 -8.07746e+04 6.19316e+05 3.02445e+02 -1.93799e+02 Constr. rmsd 3.16408e-06 DD step 22049999 vol min/aver 0.325 load imb.: force 11.0% pme mesh/force 1.245 Step Time 22050000 44100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27946e+03 2.36979e+04 1.69946e+04 1.81775e+02 2.92977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35496e+04 -2.04508e+03 -1.49355e+05 5.99043e+02 -1.36267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42886e+04 -8.19785e+04 6.19460e+05 2.98884e+02 4.43304e+02 Constr. rmsd 3.26847e-06 DD step 22054999 vol min/aver 0.342 load imb.: force 7.3% pme mesh/force 1.212 Step Time 22055000 44110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32617e+03 2.41035e+04 1.69467e+04 2.13918e+02 2.80578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32329e+04 -2.85656e+03 -1.48551e+05 5.75930e+02 -1.35669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52971e+04 -8.03714e+04 6.19602e+05 3.04436e+02 -3.80002e+02 Constr. rmsd 3.13487e-06 DD step 22059999 vol min/aver 0.348 load imb.: force 7.9% pme mesh/force 1.192 Step Time 22060000 44120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30004e+03 2.37106e+04 1.69286e+04 1.56520e+02 2.86366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33294e+04 -2.05129e+03 -1.49373e+05 6.04104e+02 -1.36190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47343e+04 -8.14560e+04 6.19854e+05 3.01337e+02 1.55387e+02 Constr. rmsd 3.18184e-06 DD step 22064999 vol min/aver 0.330 load imb.: force 7.6% pme mesh/force 1.219 Step Time 22065000 44130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48555e+03 2.40669e+04 1.69001e+04 2.13514e+02 2.84115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35017e+04 -1.84293e+03 -1.47822e+05 6.23155e+02 -1.34036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46403e+04 -7.93954e+04 6.19637e+05 3.00820e+02 -2.67074e+02 Constr. rmsd 3.07502e-06 DD step 22069999 vol min/aver 0.333 load imb.: force 7.9% pme mesh/force 1.228 Step Time 22070000 44140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38572e+03 2.41820e+04 1.67331e+04 2.10461e+02 2.69153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36637e+04 -2.24891e+03 -1.48292e+05 5.91277e+02 -1.35411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47987e+04 -8.06122e+04 6.19883e+05 3.01692e+02 -1.40476e+02 Constr. rmsd 3.12002e-06 DD step 22074999 vol min/aver 0.339 load imb.: force 7.8% pme mesh/force 1.214 Step Time 22075000 44150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58354e+03 2.45417e+04 1.70720e+04 1.35632e+02 2.89162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38574e+04 -2.39998e+03 -1.47731e+05 5.99576e+02 -1.34164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57456e+04 -7.84184e+04 6.20043e+05 3.06906e+02 6.45582e+01 Constr. rmsd 3.09887e-06 DD step 22079999 vol min/aver 0.334 load imb.: force 7.7% pme mesh/force 1.219 Step Time 22080000 44160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51688e+03 2.38040e+04 1.68937e+04 1.58933e+02 2.84274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32055e+04 -1.97532e+03 -1.49124e+05 6.26050e+02 -1.35463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59081e+04 -7.95545e+04 6.19997e+05 3.07800e+02 2.66539e+01 Constr. rmsd 3.21858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22084999 vol min/aver 0.299! load imb.: force 9.1% pme mesh/force 1.233 Step Time 22085000 44170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37403e+03 2.41926e+04 1.68689e+04 1.91795e+02 2.79346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37335e+04 -2.15785e+03 -1.47603e+05 5.97742e+02 -1.34476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51439e+04 -7.93316e+04 6.20387e+05 3.03593e+02 -2.05476e+02 Constr. rmsd 3.13102e-06 DD step 22089999 vol min/aver 0.329 load imb.: force 13.1% pme mesh/force 1.210 Step Time 22090000 44180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47724e+03 2.44031e+04 1.68389e+04 1.88163e+02 2.82891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36462e+04 -3.08975e+03 -1.47604e+05 6.00460e+02 -1.35003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58205e+04 -7.91823e+04 6.20623e+05 3.07318e+02 -2.49231e+02 Constr. rmsd 3.31628e-06 DD step 22094999 vol min/aver 0.310 load imb.: force 5.5% pme mesh/force 1.238 Step Time 22095000 44190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37876e+03 2.38522e+04 1.70011e+04 2.03284e+02 2.92037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33555e+04 -2.00104e+03 -1.48725e+05 6.05976e+02 -1.35120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48997e+04 -8.02205e+04 6.20690e+05 3.02248e+02 -1.26578e+02 Constr. rmsd 3.23609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22099999 vol min/aver 0.299! load imb.: force 7.0% pme mesh/force 1.216 Step Time 22100000 44200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41412e+03 2.39148e+04 1.66786e+04 1.54495e+02 2.77576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29929e+04 -2.67693e+03 -1.49123e+05 5.75540e+02 -1.36279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44488e+04 -8.18306e+04 6.20787e+05 2.99766e+02 -4.65877e+02 Constr. rmsd 3.16389e-06 DD step 22104999 vol min/aver 0.332 load imb.: force 8.7% pme mesh/force 1.230 Step Time 22105000 44210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46888e+03 2.37984e+04 1.66221e+04 1.75787e+02 2.72615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34759e+04 -2.30248e+03 -1.48537e+05 5.44063e+02 -1.35980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56444e+04 -8.03353e+04 6.21127e+05 3.06348e+02 -9.69903e+01 Constr. rmsd 3.19690e-06 DD step 22109999 vol min/aver 0.360 load imb.: force 8.5% pme mesh/force 1.219 Step Time 22110000 44220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32528e+03 2.38911e+04 1.68219e+04 1.96450e+02 2.82510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32263e+04 -2.20470e+03 -1.48304e+05 5.90941e+02 -1.35084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55871e+04 -7.94969e+04 6.21096e+05 3.06033e+02 -2.25445e+02 Constr. rmsd 3.22660e-06 DD step 22114999 vol min/aver 0.347 load imb.: force 6.6% pme mesh/force 1.179 Step Time 22115000 44230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53399e+03 2.43356e+04 1.69311e+04 1.70548e+02 2.76716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36311e+04 -2.42254e+03 -1.47788e+05 5.84259e+02 -1.34519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50827e+04 -7.94364e+04 6.21285e+05 3.03256e+02 -3.44233e+02 Constr. rmsd 3.22826e-06 DD step 22119999 vol min/aver 0.327 load imb.: force 7.6% pme mesh/force 1.171 Step Time 22120000 44240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34446e+03 2.40471e+04 1.69704e+04 1.91317e+02 2.80414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33799e+04 -2.43954e+03 -1.48117e+05 5.85312e+02 -1.34994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47281e+04 -8.02656e+04 6.21669e+05 3.01303e+02 -2.80755e+02 Constr. rmsd 3.06507e-06 DD step 22124999 vol min/aver 0.339 load imb.: force 5.5% pme mesh/force 1.269 Step Time 22125000 44250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41543e+03 2.37202e+04 1.67130e+04 1.68028e+02 2.81158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33830e+04 -2.26787e+03 -1.48817e+05 6.15340e+02 -1.36024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49356e+04 -8.10889e+04 6.21881e+05 3.02446e+02 1.12023e+02 Constr. rmsd 3.20086e-06 DD step 22129999 vol min/aver 0.308 load imb.: force 9.4% pme mesh/force 1.212 Step Time 22130000 44260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19716e+03 2.38666e+04 1.66752e+04 1.69477e+02 2.74256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36329e+04 -3.37843e+03 -1.47704e+05 5.67771e+02 -1.36497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50064e+04 -8.14904e+04 6.22036e+05 3.02836e+02 -2.75626e+02 Constr. rmsd 3.09610e-06 DD step 22134999 vol min/aver 0.323 load imb.: force 9.5% pme mesh/force 1.236 Step Time 22135000 44270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35475e+03 2.40095e+04 1.65295e+04 1.46650e+02 2.79018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32739e+04 -2.66054e+03 -1.49364e+05 6.02772e+02 -1.36865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42431e+04 -8.26216e+04 6.22408e+05 2.98634e+02 -2.24889e+02 Constr. rmsd 3.11995e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22139999 vol min/aver 0.320! load imb.: force 6.5% pme mesh/force 1.237 Step Time 22140000 44280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63867e+03 2.37694e+04 1.67797e+04 1.69377e+02 2.88051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34404e+04 -2.26247e+03 -1.48392e+05 5.93979e+02 -1.35263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41555e+04 -8.11078e+04 6.22119e+05 2.98151e+02 -1.69467e+02 Constr. rmsd 3.30807e-06 DD step 22144999 vol min/aver 0.327 load imb.: force 5.7% pme mesh/force 1.243 Step Time 22145000 44290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55543e+03 2.40487e+04 1.65664e+04 2.06221e+02 2.74912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35195e+04 -2.77862e+03 -1.48042e+05 5.79140e+02 -1.35635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48614e+04 -8.07733e+04 6.22282e+05 3.02037e+02 -1.94774e+02 Constr. rmsd 3.15720e-06 DD step 22149999 vol min/aver 0.341 load imb.: force 4.9% pme mesh/force 1.194 Step Time 22150000 44300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36617e+03 2.43005e+04 1.68895e+04 1.44009e+02 2.78522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33758e+04 -2.05649e+03 -1.49080e+05 6.34629e+02 -1.35392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47399e+04 -8.06518e+04 6.22565e+05 3.01369e+02 -1.04074e+02 Constr. rmsd 3.17780e-06 DD step 22154999 vol min/aver 0.311 load imb.: force 6.3% pme mesh/force 1.175 Step Time 22155000 44310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42753e+03 2.35256e+04 1.68016e+04 1.78995e+02 2.88971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32835e+04 -2.60970e+03 -1.48744e+05 5.91638e+02 -1.36223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50887e+04 -8.11339e+04 6.22672e+05 3.03289e+02 -1.89164e+02 Constr. rmsd 3.14857e-06 DD step 22159999 vol min/aver 0.313 load imb.: force 8.3% pme mesh/force 1.170 Step Time 22160000 44320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33247e+03 2.39798e+04 1.67992e+04 1.52786e+02 2.82572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31732e+04 -2.31814e+03 -1.48451e+05 6.14684e+02 -1.35238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54557e+04 -7.97820e+04 6.22773e+05 3.05309e+02 -2.89007e+02 Constr. rmsd 3.28342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22164999 vol min/aver 0.295! load imb.: force 6.1% pme mesh/force 1.225 Step Time 22165000 44330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45672e+03 2.40951e+04 1.67621e+04 1.57537e+02 2.79034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32825e+04 -2.87541e+03 -1.47843e+05 6.23221e+02 -1.35116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46050e+04 -8.05106e+04 6.22924e+05 3.00626e+02 -6.14217e+02 Constr. rmsd 3.14637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22169999 vol min/aver 0.305! load imb.: force 9.0% pme mesh/force 1.195 Step Time 22170000 44340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47538e+03 2.40353e+04 1.66347e+04 1.44253e+02 2.78244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33096e+04 -2.11652e+03 -1.49859e+05 5.99497e+02 -1.36614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48531e+04 -8.17609e+04 6.23244e+05 3.01992e+02 -1.64336e+02 Constr. rmsd 3.32563e-06 DD step 22174999 vol min/aver 0.304 load imb.: force 11.4% pme mesh/force 1.189 Step Time 22175000 44350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42724e+03 2.37947e+04 1.65968e+04 1.93492e+02 2.80642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32720e+04 -2.85627e+03 -1.48094e+05 5.66225e+02 -1.35837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52871e+04 -8.05504e+04 6.23133e+05 3.04381e+02 -1.61852e+02 Constr. rmsd 3.16439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22179999 vol min/aver 0.302! load imb.: force 8.8% pme mesh/force 1.223 Step Time 22180000 44360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27364e+03 2.41219e+04 1.65135e+04 1.46335e+02 2.72856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31481e+04 -2.17743e+03 -1.48951e+05 5.64741e+02 -1.35927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47428e+04 -8.11847e+04 6.23388e+05 3.01384e+02 6.67863e+01 Constr. rmsd 3.20086e-06 DD step 22184999 vol min/aver 0.325 load imb.: force 7.4% pme mesh/force 1.206 Step Time 22185000 44370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43470e+03 2.41804e+04 1.64846e+04 1.75228e+02 2.76941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32184e+04 -2.85028e+03 -1.47822e+05 5.73829e+02 -1.35272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55720e+04 -7.97002e+04 6.23430e+05 3.05950e+02 8.40782e+01 Constr. rmsd 3.15384e-06 DD step 22189999 vol min/aver 0.317 load imb.: force 5.2% pme mesh/force 1.252 Step Time 22190000 44380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33069e+03 2.39013e+04 1.67189e+04 1.69780e+02 2.72695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30490e+04 -2.05553e+03 -1.49184e+05 5.94476e+02 -1.35847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54981e+04 -8.03486e+04 6.23629e+05 3.05543e+02 -6.62902e+02 Constr. rmsd 3.22646e-06 DD step 22194999 vol min/aver 0.364 load imb.: force 10.7% pme mesh/force 1.228 Step Time 22195000 44390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34514e+03 2.39908e+04 1.67695e+04 1.58335e+02 2.69560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33207e+04 -2.26971e+03 -1.49484e+05 5.85702e+02 -1.36530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47961e+04 -8.17336e+04 6.24116e+05 3.01678e+02 1.28371e+02 Constr. rmsd 3.21822e-06 DD step 22199999 vol min/aver 0.334 load imb.: force 5.2% pme mesh/force 1.240 Step Time 22200000 44400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41992e+03 2.39122e+04 1.67178e+04 1.46339e+02 2.85248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30231e+04 -2.55856e+03 -1.48938e+05 5.49988e+02 -1.35921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49564e+04 -8.09646e+04 6.24050e+05 3.02561e+02 1.10024e+01 Constr. rmsd 3.11967e-06 DD step 22204999 vol min/aver 0.336 load imb.: force 6.0% pme mesh/force 1.223 Step Time 22205000 44410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47669e+03 2.43529e+04 1.66058e+04 1.47602e+02 2.71026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32236e+04 -2.56289e+03 -1.47986e+05 6.23788e+02 -1.34855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51454e+04 -7.97099e+04 6.24134e+05 3.03601e+02 6.83105e+01 Constr. rmsd 3.32447e-06 DD step 22209999 vol min/aver 0.315 load imb.: force 7.3% pme mesh/force 1.204 Step Time 22210000 44420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26804e+03 2.40919e+04 1.66013e+04 1.80091e+02 2.83503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31151e+04 -2.16169e+03 -1.49192e+05 5.98269e+02 -1.35894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51532e+04 -8.07405e+04 6.24425e+05 3.03644e+02 2.63513e+02 Constr. rmsd 3.14508e-06 DD step 22214999 vol min/aver 0.342 load imb.: force 6.0% pme mesh/force 1.199 Step Time 22215000 44430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41718e+03 2.39256e+04 1.67284e+04 1.75749e+02 2.93364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31479e+04 -2.48514e+03 -1.48588e+05 6.08962e+02 -1.35431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60195e+04 -7.94119e+04 6.24554e+05 3.08413e+02 1.10763e+02 Constr. rmsd 3.39632e-06 DD step 22219999 vol min/aver 0.310 load imb.: force 6.8% pme mesh/force 1.231 Step Time 22220000 44440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35208e+03 2.41607e+04 1.65856e+04 1.65959e+02 2.80836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32742e+04 -2.36160e+03 -1.48526e+05 5.80660e+02 -1.35508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49104e+04 -8.05978e+04 6.24464e+05 3.02307e+02 -4.90250e+02 Constr. rmsd 3.09648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22224999 vol min/aver 0.297! load imb.: force 6.7% pme mesh/force 1.213 Step Time 22225000 44450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48055e+03 2.43406e+04 1.67309e+04 1.52264e+02 2.79443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32981e+04 -2.55415e+03 -1.48215e+05 5.60011e+02 -1.35008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50850e+04 -7.99230e+04 6.24885e+05 3.03268e+02 -1.73294e+02 Constr. rmsd 3.12945e-06 DD step 22229999 vol min/aver 0.328 load imb.: force 5.9% pme mesh/force 1.214 Step Time 22230000 44460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46533e+03 2.43648e+04 1.66498e+04 1.61504e+02 2.85232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31299e+04 -2.21134e+03 -1.48774e+05 5.86552e+02 -1.35035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55677e+04 -7.94668e+04 6.25165e+05 3.05926e+02 2.12394e+02 Constr. rmsd 3.16886e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22234999 vol min/aver 0.293! load imb.: force 8.9% pme mesh/force 1.181 Step Time 22235000 44470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26452e+03 2.40105e+04 1.68485e+04 2.00523e+02 2.84430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33862e+04 -2.29893e+03 -1.48631e+05 6.06833e+02 -1.35541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56138e+04 -7.99269e+04 6.25000e+05 3.06180e+02 6.25929e+01 Constr. rmsd 3.24376e-06 DD step 22239999 vol min/aver 0.297 load imb.: force 5.9% pme mesh/force 1.204 Step Time 22240000 44480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26107e+03 2.38944e+04 1.68920e+04 1.54033e+02 2.70594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35811e+04 -1.98821e+03 -1.49222e+05 5.93279e+02 -1.36291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48986e+04 -8.13920e+04 6.25235e+05 3.02242e+02 2.49881e+01 Constr. rmsd 3.13899e-06 DD step 22244999 vol min/aver 0.302 load imb.: force 9.3% pme mesh/force 1.161 Step Time 22245000 44490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46922e+03 2.42936e+04 1.66782e+04 1.98583e+02 2.90740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35565e+04 -2.99179e+03 -1.47043e+05 5.90567e+02 -1.34454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51285e+04 -7.93251e+04 6.25512e+05 3.03508e+02 -2.15502e+02 Constr. rmsd 3.17328e-06 DD step 22249999 vol min/aver 0.337 load imb.: force 5.1% pme mesh/force 1.196 Step Time 22250000 44500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27605e+03 2.40264e+04 1.67531e+04 1.55719e+02 2.76447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32840e+04 -2.13004e+03 -1.49231e+05 5.81764e+02 -1.36087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54386e+04 -8.06487e+04 6.25680e+05 3.05215e+02 3.90180e+01 Constr. rmsd 3.20575e-06 DD step 22254999 vol min/aver 0.404 load imb.: force 6.7% pme mesh/force 1.208 Step Time 22255000 44510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48593e+03 2.35322e+04 1.67445e+04 1.80144e+02 2.71033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35913e+04 -1.92326e+03 -1.49534e+05 5.35434e+02 -1.36860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40960e+04 -8.27642e+04 6.25747e+05 2.97823e+02 -4.65892e+02 Constr. rmsd 3.17178e-06 DD step 22259999 vol min/aver 0.412 load imb.: force 6.2% pme mesh/force 1.185 Step Time 22260000 44520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29738e+03 2.44810e+04 1.68671e+04 1.86796e+02 2.78275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40887e+04 -2.11566e+03 -1.48367e+05 5.66668e+02 -1.35390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52613e+04 -8.01289e+04 6.26050e+05 3.04239e+02 3.36172e+02 Constr. rmsd 3.24822e-06 DD step 22264999 vol min/aver 0.389 load imb.: force 8.1% pme mesh/force 1.249 Step Time 22265000 44530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39238e+03 2.42899e+04 1.67563e+04 1.69033e+02 2.73698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35920e+04 -2.11629e+03 -1.48771e+05 6.08724e+02 -1.35526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54586e+04 -8.00671e+04 6.26161e+05 3.05325e+02 2.69531e+02 Constr. rmsd 3.18889e-06 DD step 22269999 vol min/aver 0.358 load imb.: force 7.0% pme mesh/force 1.233 Step Time 22270000 44540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35945e+03 2.34416e+04 1.69277e+04 1.78568e+02 2.90057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35626e+04 -2.14532e+03 -1.48474e+05 5.85171e+02 -1.35789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51430e+04 -8.06461e+04 6.26324e+05 3.03588e+02 1.76383e+02 Constr. rmsd 3.29918e-06 DD step 22274999 vol min/aver 0.404 load imb.: force 6.3% pme mesh/force 1.256 Step Time 22275000 44550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37453e+03 2.37550e+04 1.69879e+04 1.84923e+02 2.81253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36647e+04 -2.43547e+03 -1.47849e+05 5.65414e+02 -1.35269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56777e+04 -7.95916e+04 6.26241e+05 3.06532e+02 -2.49971e+02 Constr. rmsd 3.24903e-06 DD step 22279999 vol min/aver 0.334 load imb.: force 7.0% pme mesh/force 1.215 Step Time 22280000 44560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21285e+03 2.40350e+04 1.67871e+04 1.74833e+02 2.90397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36849e+04 -3.02070e+03 -1.47345e+05 5.93841e+02 -1.35343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53841e+04 -7.99587e+04 6.26336e+05 3.04915e+02 -1.65892e+02 Constr. rmsd 3.12108e-06 DD step 22284999 vol min/aver 0.366 load imb.: force 6.1% pme mesh/force 1.233 Step Time 22285000 44570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38140e+03 2.42306e+04 1.67938e+04 1.93707e+02 2.82809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38610e+04 -1.81814e+03 -1.48984e+05 5.84613e+02 -1.35651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52183e+04 -8.04331e+04 6.26789e+05 3.04002e+02 -1.16982e+02 Constr. rmsd 3.16092e-06 DD step 22289999 vol min/aver 0.369 load imb.: force 4.9% pme mesh/force 1.238 Step Time 22290000 44580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40702e+03 2.42714e+04 1.68001e+04 1.58786e+02 2.79697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36368e+04 -2.42186e+03 -1.47917e+05 6.03611e+02 -1.34937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60191e+04 -7.89182e+04 6.26877e+05 3.08411e+02 1.14086e+02 Constr. rmsd 3.28916e-06 DD step 22294999 vol min/aver 0.396 load imb.: force 8.0% pme mesh/force 1.217 Step Time 22295000 44590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37947e+03 2.40841e+04 1.68137e+04 1.58113e+02 2.84991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39239e+04 -2.36091e+03 -1.48410e+05 5.35952e+02 -1.35874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45010e+04 -8.13730e+04 6.27013e+05 3.00053e+02 3.34233e+02 Constr. rmsd 3.09622e-06 DD step 22299999 vol min/aver 0.386 load imb.: force 8.8% pme mesh/force 1.211 Step Time 22300000 44600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31360e+03 2.37508e+04 1.67144e+04 1.51338e+02 2.70578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36689e+04 -2.31822e+03 -1.48588e+05 5.56854e+02 -1.36383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45812e+04 -8.18015e+04 6.27226e+05 3.00495e+02 -2.42497e+02 Constr. rmsd 3.18134e-06 DD step 22304999 vol min/aver 0.378 load imb.: force 4.9% pme mesh/force 1.220 Step Time 22305000 44610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31625e+03 2.39085e+04 1.69196e+04 1.55686e+02 2.83510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37763e+04 -2.29359e+03 -1.47857e+05 5.56677e+02 -1.35235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48078e+04 -8.04270e+04 6.27293e+05 3.01742e+02 2.60787e+02 Constr. rmsd 3.12870e-06 DD step 22309999 vol min/aver 0.325 load imb.: force 8.1% pme mesh/force 1.216 Step Time 22310000 44620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35339e+03 2.42948e+04 1.67888e+04 1.48769e+02 2.76526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38396e+04 -2.79776e+03 -1.47487e+05 5.56691e+02 -1.35217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53589e+04 -7.98577e+04 6.27423e+05 3.04777e+02 -8.18161e+01 Constr. rmsd 3.22255e-06 DD step 22314999 vol min/aver 0.335 load imb.: force 6.8% pme mesh/force 1.214 Step Time 22315000 44630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20840e+03 2.40503e+04 1.66966e+04 1.60469e+02 2.79010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35544e+04 -3.02454e+03 -1.48650e+05 5.83044e+02 -1.36740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49613e+04 -8.17786e+04 6.27888e+05 3.02587e+02 -1.40099e+02 Constr. rmsd 3.08860e-06 DD step 22319999 vol min/aver 0.316 load imb.: force 8.3% pme mesh/force 1.241 Step Time 22320000 44640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40236e+03 2.40927e+04 1.65711e+04 1.72479e+02 2.75873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32738e+04 -2.67494e+03 -1.49013e+05 5.69195e+02 -1.36395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49638e+04 -8.14312e+04 6.27913e+05 3.02601e+02 -5.40247e+02 Constr. rmsd 3.27601e-06 DD step 22324999 vol min/aver 0.327 load imb.: force 6.4% pme mesh/force 1.208 Step Time 22325000 44650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27831e+03 2.38731e+04 1.65262e+04 1.56401e+02 2.76283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33955e+04 -3.02344e+03 -1.47774e+05 5.95203e+02 -1.36001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47254e+04 -8.12758e+04 6.28006e+05 3.01289e+02 -4.11218e+02 Constr. rmsd 3.16961e-06 DD step 22329999 vol min/aver 0.351 load imb.: force 5.4% pme mesh/force 1.195 Step Time 22330000 44660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27593e+03 2.40063e+04 1.69080e+04 1.67300e+02 2.70529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40025e+04 -2.32436e+03 -1.48905e+05 5.91567e+02 -1.36577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47483e+04 -8.18289e+04 6.28392e+05 3.01415e+02 -1.49216e+02 Constr. rmsd 3.13020e-06 DD step 22334999 vol min/aver 0.354 load imb.: force 9.1% pme mesh/force 1.254 Step Time 22335000 44670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33694e+03 2.42543e+04 1.66424e+04 2.14457e+02 2.76874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36970e+04 -2.73207e+03 -1.47795e+05 5.96664e+02 -1.35410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51135e+04 -8.02970e+04 6.28398e+05 3.03425e+02 -1.60351e+02 Constr. rmsd 3.15362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22339999 vol min/aver 0.295! load imb.: force 6.5% pme mesh/force 1.219 Step Time 22340000 44680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19961e+03 2.41443e+04 1.65881e+04 1.68670e+02 2.66160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32849e+04 -2.38265e+03 -1.48994e+05 5.85444e+02 -1.36314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45453e+04 -8.17684e+04 6.28755e+05 3.00297e+02 1.09075e+02 Constr. rmsd 3.10207e-06 DD step 22344999 vol min/aver 0.316 load imb.: force 10.1% pme mesh/force 1.193 Step Time 22345000 44690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33825e+03 2.41549e+04 1.66642e+04 1.78959e+02 2.67977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37532e+04 -2.26212e+03 -1.48579e+05 6.13339e+02 -1.35965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55611e+04 -8.04036e+04 6.28847e+05 3.05890e+02 -7.55454e+01 Constr. rmsd 3.11088e-06 DD step 22349999 vol min/aver 0.335 load imb.: force 8.8% pme mesh/force 1.244 Step Time 22350000 44700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48383e+03 2.41198e+04 1.67017e+04 1.67041e+02 2.81732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33837e+04 -2.39888e+03 -1.48701e+05 5.53068e+02 -1.35641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42903e+04 -8.13504e+04 6.28920e+05 2.98893e+02 1.49447e+02 Constr. rmsd 3.19646e-06 DD step 22354999 vol min/aver 0.343 load imb.: force 6.7% pme mesh/force 1.206 Step Time 22355000 44710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46220e+03 2.41803e+04 1.68505e+04 1.51717e+02 2.83632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34054e+04 -2.50087e+03 -1.49043e+05 5.86319e+02 -1.35882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52221e+04 -8.06603e+04 6.29001e+05 3.04023e+02 5.86319e+01 Constr. rmsd 3.13332e-06 DD step 22359999 vol min/aver 0.341 load imb.: force 7.4% pme mesh/force 1.218 Step Time 22360000 44720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44419e+03 2.38962e+04 1.66323e+04 1.72235e+02 2.84478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34113e+04 -2.00146e+03 -1.48522e+05 6.00135e+02 -1.35345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46519e+04 -8.06931e+04 6.28897e+05 3.00884e+02 -2.16900e+02 Constr. rmsd 3.25423e-06 DD step 22364999 vol min/aver 0.319 load imb.: force 7.6% pme mesh/force 1.235 Step Time 22365000 44730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14690e+03 2.39545e+04 1.70700e+04 1.48029e+02 2.92414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36318e+04 -1.53520e+03 -1.49296e+05 5.60700e+02 -1.35659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48495e+04 -8.08096e+04 6.29252e+05 3.01972e+02 2.93077e+02 Constr. rmsd 3.12091e-06 DD step 22369999 vol min/aver 0.313 load imb.: force 7.2% pme mesh/force 1.209 Step Time 22370000 44740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28411e+03 2.42349e+04 1.70856e+04 1.68839e+02 2.86219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41494e+04 -2.39627e+03 -1.48087e+05 6.18619e+02 -1.35378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52473e+04 -8.01311e+04 6.29473e+05 3.04162e+02 3.00096e+02 Constr. rmsd 3.25418e-06 DD step 22374999 vol min/aver 0.330 load imb.: force 6.7% pme mesh/force 1.193 Step Time 22375000 44750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35214e+03 2.39171e+04 1.67685e+04 1.40076e+02 2.74156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37308e+04 -1.73357e+03 -1.48935e+05 5.76393e+02 -1.35904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50429e+04 -8.08608e+04 6.29547e+05 3.03037e+02 -7.30280e+01 Constr. rmsd 3.20230e-06 DD step 22379999 vol min/aver 0.332 load imb.: force 6.0% pme mesh/force 1.229 Step Time 22380000 44760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61550e+03 2.36291e+04 1.66913e+04 1.52932e+02 2.76799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34991e+04 -2.30930e+03 -1.49127e+05 5.91057e+02 -1.36488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52684e+04 -8.12191e+04 6.29840e+05 3.04278e+02 -1.35461e+02 Constr. rmsd 3.16124e-06 DD step 22384999 vol min/aver 0.350 load imb.: force 6.6% pme mesh/force 1.202 Step Time 22385000 44770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44972e+03 2.39866e+04 1.68152e+04 1.66532e+02 2.79865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38346e+04 -2.64508e+03 -1.47883e+05 5.77469e+02 -1.35568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44576e+04 -8.11109e+04 6.29715e+05 2.99814e+02 3.55897e+01 Constr. rmsd 3.24131e-06 DD step 22389999 vol min/aver 0.337 load imb.: force 5.7% pme mesh/force 1.228 Step Time 22390000 44780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33827e+03 2.42694e+04 1.67797e+04 1.53855e+02 2.89860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39520e+04 -1.72868e+03 -1.48612e+05 5.83134e+02 -1.35269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53225e+04 -7.99468e+04 6.30108e+05 3.04576e+02 4.42928e+02 Constr. rmsd 3.14526e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22394999 vol min/aver 0.302! load imb.: force 6.9% pme mesh/force 1.197 Step Time 22395000 44790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33002e+03 2.40501e+04 1.68799e+04 1.47262e+02 2.89083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38693e+04 -1.52709e+03 -1.49379e+05 5.69545e+02 -1.35908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40444e+04 -8.18637e+04 6.30100e+05 2.97540e+02 -4.82639e+01 Constr. rmsd 3.09551e-06 DD step 22399999 vol min/aver 0.320 load imb.: force 6.0% pme mesh/force 1.213 Step Time 22400000 44800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32372e+03 2.41020e+04 1.69789e+04 1.59551e+02 2.96391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36901e+04 -2.96497e+03 -1.47497e+05 6.23125e+02 -1.35001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46219e+04 -8.03788e+04 6.30255e+05 3.00719e+02 3.43634e+00 Constr. rmsd 3.09927e-06 DD step 22404999 vol min/aver 0.328 load imb.: force 8.3% pme mesh/force 1.229 Step Time 22405000 44810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26322e+03 2.41978e+04 1.70678e+04 1.63229e+02 2.83608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38061e+04 -2.35322e+03 -1.47590e+05 6.02025e+02 -1.34619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48185e+04 -7.98005e+04 6.30318e+05 3.01801e+02 -5.50484e+02 Constr. rmsd 3.09405e-06 DD step 22409999 vol min/aver 0.371 load imb.: force 7.0% pme mesh/force 1.176 Step Time 22410000 44820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31685e+03 2.40205e+04 1.69867e+04 1.82764e+02 2.84378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36393e+04 -1.99470e+03 -1.48939e+05 5.98756e+02 -1.35624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57426e+04 -7.98810e+04 6.30592e+05 3.06889e+02 -1.53765e+02 Constr. rmsd 3.14085e-06 DD step 22414999 vol min/aver 0.424 load imb.: force 11.2% pme mesh/force 1.216 Step Time 22415000 44830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28928e+03 2.40519e+04 1.70566e+04 1.81942e+02 2.76887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40435e+04 -2.12069e+03 -1.47931e+05 5.95276e+02 -1.35151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50781e+04 -8.00729e+04 6.30726e+05 3.03231e+02 -4.68030e+02 Constr. rmsd 3.08229e-06 DD step 22419999 vol min/aver 0.384 load imb.: force 5.3% pme mesh/force 1.232 Step Time 22420000 44840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35589e+03 2.38545e+04 1.67909e+04 1.62382e+02 2.84224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34490e+04 -1.68081e+03 -1.49150e+05 5.73947e+02 -1.35700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57863e+04 -7.99142e+04 6.31061e+05 3.07129e+02 -1.31028e+02 Constr. rmsd 3.20572e-06 DD step 22424999 vol min/aver 0.387 load imb.: force 5.7% pme mesh/force 1.225 Step Time 22425000 44850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22349e+03 2.37178e+04 1.68791e+04 2.21507e+02 2.84791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37089e+04 -1.31674e+03 -1.49416e+05 5.61971e+02 -1.35990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51503e+04 -8.08395e+04 6.31135e+05 3.03628e+02 3.13656e+02 Constr. rmsd 3.18398e-06 DD step 22429999 vol min/aver 0.379 load imb.: force 5.6% pme mesh/force 1.233 Step Time 22430000 44860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33772e+03 2.38924e+04 1.69229e+04 1.78604e+02 2.82984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34846e+04 -2.21092e+03 -1.48797e+05 5.92552e+02 -1.35738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50892e+04 -8.06491e+04 6.31228e+05 3.03292e+02 1.97757e+02 Constr. rmsd 3.24190e-06 DD step 22434999 vol min/aver 0.376 load imb.: force 12.4% pme mesh/force 1.231 Step Time 22435000 44870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33492e+03 2.41272e+04 1.68359e+04 1.66653e+02 2.78271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38842e+04 -2.91672e+03 -1.47758e+05 5.50555e+02 -1.35761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57002e+04 -8.00608e+04 6.31545e+05 3.06656e+02 3.45079e+02 Constr. rmsd 3.21417e-06 DD step 22439999 vol min/aver 0.342 load imb.: force 6.7% pme mesh/force 1.208 Step Time 22440000 44880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31164e+03 2.44636e+04 1.70001e+04 1.67848e+02 2.87768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40847e+04 -2.38037e+03 -1.47425e+05 5.93719e+02 -1.34475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52260e+04 -7.92493e+04 6.31717e+05 3.04045e+02 3.75055e+02 Constr. rmsd 3.15443e-06 DD step 22444999 vol min/aver 0.364 load imb.: force 5.9% pme mesh/force 1.210 Step Time 22445000 44890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43605e+03 2.35346e+04 1.70718e+04 1.57956e+02 2.93329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37825e+04 -2.25677e+03 -1.48247e+05 5.78530e+02 -1.35574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50974e+04 -8.04767e+04 6.31709e+05 3.03336e+02 7.12045e+01 Constr. rmsd 3.27497e-06 DD step 22449999 vol min/aver 0.322 load imb.: force 4.6% pme mesh/force 1.205 Step Time 22450000 44900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42863e+03 2.36839e+04 1.68992e+04 1.77543e+02 2.81699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36169e+04 -1.92444e+03 -1.49701e+05 5.44114e+02 -1.36692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41215e+04 -8.25705e+04 6.31894e+05 2.97964e+02 -2.61033e+02 Constr. rmsd 3.14902e-06 DD step 22454999 vol min/aver 0.379 load imb.: force 5.9% pme mesh/force 1.196 Step Time 22455000 44910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42014e+03 2.38700e+04 1.70131e+04 2.02752e+02 2.79000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35851e+04 -2.45565e+03 -1.48082e+05 5.63537e+02 -1.35263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42859e+04 -8.09773e+04 6.31740e+05 2.98869e+02 -4.81352e+02 Constr. rmsd 3.08663e-06 DD step 22459999 vol min/aver 0.402 load imb.: force 5.0% pme mesh/force 1.216 Step Time 22460000 44920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23695e+03 2.42587e+04 1.68884e+04 1.60196e+02 2.77419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37552e+04 -1.79643e+03 -1.49083e+05 5.51124e+02 -1.35765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46412e+04 -8.11239e+04 6.32107e+05 3.00825e+02 -2.12259e+02 Constr. rmsd 3.21708e-06 DD step 22464999 vol min/aver 0.333 load imb.: force 6.2% pme mesh/force 1.182 Step Time 22465000 44930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37577e+03 2.38525e+04 1.68655e+04 1.67909e+02 2.85237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34353e+04 -1.63086e+03 -1.49754e+05 5.99388e+02 -1.36107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53212e+04 -8.07860e+04 6.32360e+05 3.04569e+02 -1.86218e+02 Constr. rmsd 3.13034e-06 DD step 22469999 vol min/aver 0.324 load imb.: force 5.8% pme mesh/force 1.190 Step Time 22470000 44940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33670e+03 2.39583e+04 1.69755e+04 1.61308e+02 2.94137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37016e+04 -2.24978e+03 -1.48773e+05 5.79916e+02 -1.35771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49849e+04 -8.07864e+04 6.32655e+05 3.02718e+02 9.65285e+02 Constr. rmsd 3.17958e-06 DD step 22474999 vol min/aver 0.359 load imb.: force 7.2% pme mesh/force 1.187 Step Time 22475000 44950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30120e+03 2.39696e+04 1.67955e+04 1.99125e+02 2.76995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35540e+04 -1.93543e+03 -1.49320e+05 6.39635e+02 -1.36135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45898e+04 -8.15449e+04 6.32793e+05 3.00542e+02 -1.32184e+02 Constr. rmsd 3.11080e-06 DD step 22479999 vol min/aver 0.358 load imb.: force 6.0% pme mesh/force 1.194 Step Time 22480000 44960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32845e+03 2.41093e+04 1.67986e+04 1.44326e+02 2.82652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36988e+04 -2.14765e+03 -1.49384e+05 6.09053e+02 -1.36414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50975e+04 -8.13166e+04 6.32932e+05 3.03337e+02 1.25102e+02 Constr. rmsd 3.06731e-06 DD step 22484999 vol min/aver 0.349 load imb.: force 9.6% pme mesh/force 1.223 Step Time 22485000 44970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28742e+03 2.37003e+04 1.69295e+04 1.65843e+02 2.78089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38224e+04 -2.62220e+03 -1.49031e+05 5.99875e+02 -1.37012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46801e+04 -8.23320e+04 6.32986e+05 3.01039e+02 -1.27673e+02 Constr. rmsd 3.16234e-06 DD step 22489999 vol min/aver 0.329 load imb.: force 7.5% pme mesh/force 1.184 Step Time 22490000 44980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50534e+03 2.36934e+04 1.68903e+04 1.91790e+02 2.80313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35036e+04 -2.63416e+03 -1.48725e+05 5.55613e+02 -1.36224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49713e+04 -8.12523e+04 6.33256e+05 3.02643e+02 -4.10759e+01 Constr. rmsd 3.15083e-06 DD step 22494999 vol min/aver 0.311 load imb.: force 6.6% pme mesh/force 1.257 Step Time 22495000 44990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31949e+03 2.38631e+04 1.68432e+04 1.67655e+02 2.76185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32598e+04 -2.88595e+03 -1.48317e+05 6.18112e+02 -1.35889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52266e+04 -8.06626e+04 6.33183e+05 3.04048e+02 -4.46460e+02 Constr. rmsd 3.22835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22499999 vol min/aver 0.304! load imb.: force 6.0% pme mesh/force 1.232 Step Time 22500000 45000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52323e+03 2.40031e+04 1.70640e+04 1.64031e+02 2.80924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37273e+04 -1.92440e+03 -1.49299e+05 6.13367e+02 -1.35774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48378e+04 -8.09357e+04 6.33435e+05 3.01908e+02 2.56785e+01 Constr. rmsd 3.14002e-06 DD step 22504999 vol min/aver 0.329 load imb.: force 6.9% pme mesh/force 1.238 Step Time 22505000 45010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40353e+03 2.40231e+04 1.67409e+04 1.52916e+02 2.74550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33130e+04 -2.04174e+03 -1.49426e+05 6.31752e+02 -1.36083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47643e+04 -8.13190e+04 6.33401e+05 3.01503e+02 -4.21834e+02 Constr. rmsd 3.12399e-06 Writing checkpoint, step 22506700 at Wed Mar 8 00:12:19 2023 DD step 22509999 vol min/aver 0.323 load imb.: force 7.1% pme mesh/force 1.230 Step Time 22510000 45020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35403e+03 2.37386e+04 1.66318e+04 1.66476e+02 2.79146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32455e+04 -2.35537e+03 -1.48727e+05 6.20038e+02 -1.36025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46826e+04 -8.13423e+04 6.33604e+05 3.01053e+02 -1.24497e+01 Constr. rmsd 3.12820e-06 DD step 22514999 vol min/aver 0.384 load imb.: force 6.5% pme mesh/force 1.241 Step Time 22515000 45030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54742e+03 2.42341e+04 1.70119e+04 1.86164e+02 2.77480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39271e+04 -2.06348e+03 -1.48409e+05 5.80814e+02 -1.35064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52767e+04 -7.97873e+04 6.33746e+05 3.04324e+02 -2.34132e+02 Constr. rmsd 3.29497e-06 DD step 22519999 vol min/aver 0.324 load imb.: force 5.9% pme mesh/force 1.262 Step Time 22520000 45040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47628e+03 2.37679e+04 1.68532e+04 1.97941e+02 2.85550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32834e+04 -2.39337e+03 -1.48401e+05 6.38388e+02 -1.35288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46117e+04 -8.06768e+04 6.33832e+05 3.00663e+02 -2.04579e+02 Constr. rmsd 3.32780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22524999 vol min/aver 0.305! load imb.: force 7.0% pme mesh/force 1.213 Step Time 22525000 45050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63394e+03 2.38906e+04 1.69302e+04 1.64310e+02 2.77790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36040e+04 -1.71867e+03 -1.49685e+05 5.83854e+02 -1.36027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42842e+04 -8.17431e+04 6.34154e+05 2.98860e+02 -1.39054e+02 Constr. rmsd 3.07658e-06 DD step 22529999 vol min/aver 0.353 load imb.: force 4.6% pme mesh/force 1.199 Step Time 22530000 45060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67672e+03 2.41825e+04 1.70082e+04 1.86938e+02 2.86083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35627e+04 -2.04234e+03 -1.48900e+05 5.74525e+02 -1.35015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55269e+04 -7.94880e+04 6.34330e+05 3.05701e+02 6.89354e+01 Constr. rmsd 3.28502e-06 DD step 22534999 vol min/aver 0.368 load imb.: force 6.9% pme mesh/force 1.208 Step Time 22535000 45070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24390e+03 2.41873e+04 1.69753e+04 1.44647e+02 2.90020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35750e+04 -2.45149e+03 -1.48128e+05 5.78919e+02 -1.35124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49199e+04 -8.02039e+04 6.34430e+05 3.02359e+02 1.34206e+02 Constr. rmsd 3.13873e-06 DD step 22539999 vol min/aver 0.341 load imb.: force 4.7% pme mesh/force 1.218 Step Time 22540000 45080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22369e+03 2.41882e+04 1.68234e+04 2.09742e+02 2.78661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31939e+04 -1.97986e+03 -1.49541e+05 5.85165e+02 -1.35898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54801e+04 -8.04183e+04 6.34772e+05 3.05443e+02 3.10641e+02 Constr. rmsd 3.21525e-06 DD step 22544999 vol min/aver 0.328 load imb.: force 5.8% pme mesh/force 1.201 Step Time 22545000 45090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46720e+03 2.41734e+04 1.69281e+04 1.78334e+02 2.85558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33170e+04 -1.98831e+03 -1.49026e+05 5.81789e+02 -1.35147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51341e+04 -8.00129e+04 6.34767e+05 3.03539e+02 -5.33870e+01 Constr. rmsd 3.08218e-06 DD step 22549999 vol min/aver 0.349 load imb.: force 7.8% pme mesh/force 1.178 Step Time 22550000 45100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37254e+03 2.38442e+04 1.69534e+04 1.51060e+02 2.80609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30687e+04 -1.60527e+03 -1.49611e+05 5.95158e+02 -1.35562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50402e+04 -8.05221e+04 6.34954e+05 3.03022e+02 -5.05958e+01 Constr. rmsd 3.27715e-06 DD step 22554999 vol min/aver 0.341 load imb.: force 5.4% pme mesh/force 1.235 Step Time 22555000 45110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45147e+03 2.41219e+04 1.66781e+04 1.53518e+02 2.76093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30633e+04 -1.83477e+03 -1.49573e+05 5.99051e+02 -1.35706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54893e+04 -8.02167e+04 6.35096e+05 3.05494e+02 -3.14764e+01 Constr. rmsd 3.25429e-06 DD step 22559999 vol min/aver 0.389 load imb.: force 8.4% pme mesh/force 1.214 Step Time 22560000 45120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19399e+03 2.42268e+04 1.67764e+04 1.65682e+02 2.85817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35126e+04 -2.59127e+03 -1.48216e+05 5.96071e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48885e+04 -8.06140e+04 6.35209e+05 3.02187e+02 -1.35881e+02 Constr. rmsd 3.08059e-06 DD step 22564999 vol min/aver 0.389 load imb.: force 6.8% pme mesh/force 1.226 Step Time 22565000 45130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35585e+03 2.40997e+04 1.67937e+04 1.73459e+02 2.73284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29894e+04 -2.81734e+03 -1.47963e+05 5.67512e+02 -1.35047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56218e+04 -7.94253e+04 6.35324e+05 3.06224e+02 -2.93894e+02 Constr. rmsd 3.28947e-06 DD step 22569999 vol min/aver 0.397 load imb.: force 5.6% pme mesh/force 1.183 Step Time 22570000 45140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41750e+03 2.38552e+04 1.69087e+04 1.66566e+02 2.77739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31170e+04 -1.96502e+03 -1.49667e+05 5.83814e+02 -1.36040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50870e+04 -8.09526e+04 6.35509e+05 3.03279e+02 -1.20107e+02 Constr. rmsd 3.17729e-06 DD step 22574999 vol min/aver 0.359 load imb.: force 5.1% pme mesh/force 1.213 Step Time 22575000 45150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34863e+03 2.39291e+04 1.68313e+04 1.75824e+02 2.79023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32360e+04 -1.55549e+03 -1.49370e+05 5.66225e+02 -1.35520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57641e+04 -7.97558e+04 6.35593e+05 3.07007e+02 2.22566e+02 Constr. rmsd 3.27839e-06 DD step 22579999 vol min/aver 0.316 load imb.: force 6.2% pme mesh/force 1.198 Step Time 22580000 45160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27111e+03 2.39477e+04 1.67566e+04 1.32071e+02 2.75868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34596e+04 -2.63634e+03 -1.48894e+05 5.79869e+02 -1.36544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51285e+04 -8.14153e+04 6.35876e+05 3.03508e+02 -4.76485e+01 Constr. rmsd 3.10985e-06 DD step 22584999 vol min/aver 0.338 load imb.: force 5.2% pme mesh/force 1.214 Step Time 22585000 45170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34966e+03 2.38677e+04 1.68212e+04 1.68198e+02 2.88132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37785e+04 -1.27145e+03 -1.49671e+05 5.57047e+02 -1.36075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52497e+04 -8.08257e+04 6.36086e+05 3.04175e+02 5.10317e+02 Constr. rmsd 3.28887e-06 DD step 22589999 vol min/aver 0.366 load imb.: force 5.1% pme mesh/force 1.206 Step Time 22590000 45180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25751e+03 2.40580e+04 1.67544e+04 2.14646e+02 2.86253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33511e+04 -2.35994e+03 -1.49234e+05 5.93967e+02 -1.36204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53715e+04 -8.08329e+04 6.36203e+05 3.04846e+02 4.26658e+01 Constr. rmsd 3.21591e-06 DD step 22594999 vol min/aver 0.418 load imb.: force 6.0% pme mesh/force 1.204 Step Time 22595000 45190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31704e+03 2.36954e+04 1.69510e+04 1.98836e+02 2.81545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33783e+04 -2.84648e+03 -1.48536e+05 5.70331e+02 -1.36213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49335e+04 -8.12793e+04 6.36296e+05 3.02434e+02 -3.56161e+02 Constr. rmsd 3.22190e-06 DD step 22599999 vol min/aver 0.376 load imb.: force 5.5% pme mesh/force 1.213 Step Time 22600000 45200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43060e+03 2.42425e+04 1.68703e+04 1.58583e+02 2.82523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32219e+04 -1.72794e+03 -1.50051e+05 6.02018e+02 -1.35871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52470e+04 -8.06243e+04 6.36605e+05 3.04160e+02 3.66794e+02 Constr. rmsd 3.09948e-06 DD step 22604999 vol min/aver 0.386 load imb.: force 4.4% pme mesh/force 1.242 Step Time 22605000 45210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30330e+03 2.45926e+04 1.66441e+04 1.79360e+02 2.75492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30481e+04 -2.46492e+03 -1.48712e+05 6.51519e+02 -1.35099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52886e+04 -7.98105e+04 6.36639e+05 3.04389e+02 -2.21828e+02 Constr. rmsd 3.17556e-06 DD step 22609999 vol min/aver 0.435 load imb.: force 8.8% pme mesh/force 1.230 Step Time 22610000 45220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57503e+03 2.39256e+04 1.68735e+04 1.42602e+02 2.86542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29421e+04 -1.86975e+03 -1.49039e+05 5.83385e+02 -1.34885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56788e+04 -7.92067e+04 6.36555e+05 3.06538e+02 5.46590e+02 Constr. rmsd 3.20258e-06 DD step 22614999 vol min/aver 0.428 load imb.: force 5.4% pme mesh/force 1.210 Step Time 22615000 45230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18259e+03 2.43618e+04 1.70156e+04 1.46471e+02 2.79737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30792e+04 -2.20347e+03 -1.48362e+05 5.91307e+02 -1.34549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54172e+04 -7.91322e+04 6.36987e+05 3.05097e+02 -1.84768e+02 Constr. rmsd 3.24513e-06 DD step 22619999 vol min/aver 0.331 load imb.: force 6.8% pme mesh/force 1.240 Step Time 22620000 45240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25817e+03 2.42975e+04 1.69317e+04 1.65071e+02 2.90314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35419e+04 -2.45259e+03 -1.47978e+05 5.95868e+02 -1.34821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58337e+04 -7.89876e+04 6.37114e+05 3.07390e+02 4.24227e+02 Constr. rmsd 3.17970e-06 DD step 22624999 vol min/aver 0.346 load imb.: force 6.3% pme mesh/force 1.197 Step Time 22625000 45250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48332e+03 2.38916e+04 1.69448e+04 1.65604e+02 2.80788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33225e+04 -2.60899e+03 -1.47935e+05 5.59242e+02 -1.35014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53122e+04 -7.97017e+04 6.37146e+05 3.04519e+02 -9.06165e+01 Constr. rmsd 3.11657e-06 DD step 22629999 vol min/aver 0.392 load imb.: force 7.4% pme mesh/force 1.201 Step Time 22630000 45260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30625e+03 2.36579e+04 1.69752e+04 1.42414e+02 2.76989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33121e+04 -2.26655e+03 -1.48783e+05 5.67017e+02 -1.35943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53433e+04 -8.06000e+04 6.37361e+05 3.04690e+02 1.88199e+02 Constr. rmsd 3.29295e-06 DD step 22634999 vol min/aver 0.392 load imb.: force 9.8% pme mesh/force 1.234 Step Time 22635000 45270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26145e+03 2.37923e+04 1.69661e+04 1.57889e+02 2.89492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33427e+04 -2.07274e+03 -1.49767e+05 5.91414e+02 -1.36518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47836e+04 -8.17347e+04 6.37776e+05 3.01609e+02 1.06797e+02 Constr. rmsd 3.00708e-06 DD step 22639999 vol min/aver 0.363 load imb.: force 7.3% pme mesh/force 1.237 Step Time 22640000 45280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45299e+03 2.39312e+04 1.69246e+04 1.64906e+02 2.79637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38361e+04 -2.70462e+03 -1.47917e+05 5.77049e+02 -1.35610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53906e+04 -8.02199e+04 6.37754e+05 3.04951e+02 -5.13019e+02 Constr. rmsd 3.14235e-06 DD step 22644999 vol min/aver 0.404 load imb.: force 5.5% pme mesh/force 1.218 Step Time 22645000 45290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38248e+03 2.37197e+04 1.69301e+04 1.95367e+02 2.85346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34032e+04 -1.72411e+03 -1.49494e+05 5.62405e+02 -1.35978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47087e+04 -8.12691e+04 6.37835e+05 3.01197e+02 1.85548e+02 Constr. rmsd 3.10204e-06 DD step 22649999 vol min/aver 0.347 load imb.: force 8.7% pme mesh/force 1.207 Step Time 22650000 45300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32610e+03 2.37821e+04 1.69239e+04 1.49327e+02 2.80558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37250e+04 -1.69038e+03 -1.49953e+05 6.11069e+02 -1.36770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55571e+04 -8.12134e+04 6.38105e+05 3.05867e+02 1.64938e+02 Constr. rmsd 3.14972e-06 DD step 22654999 vol min/aver 0.322 load imb.: force 6.1% pme mesh/force 1.205 Step Time 22655000 45310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41085e+03 2.39731e+04 1.68087e+04 1.92665e+02 2.94183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34620e+04 -2.12779e+03 -1.48651e+05 5.74448e+02 -1.35339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49827e+04 -8.03565e+04 6.38314e+05 3.02705e+02 5.70029e+02 Constr. rmsd 3.21310e-06 DD step 22659999 vol min/aver 0.359 load imb.: force 5.4% pme mesh/force 1.241 Step Time 22660000 45320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29193e+03 2.39371e+04 1.68528e+04 1.75122e+02 2.82556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37083e+04 -1.80138e+03 -1.48851e+05 6.34255e+02 -1.35644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49442e+04 -8.06995e+04 6.38301e+05 3.02493e+02 3.15626e+02 Constr. rmsd 3.18628e-06 DD step 22664999 vol min/aver 0.350 load imb.: force 5.1% pme mesh/force 1.198 Step Time 22665000 45330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46119e+03 2.46423e+04 1.67993e+04 1.90289e+02 2.81274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38216e+04 -2.47931e+03 -1.48223e+05 5.73633e+02 -1.35044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50952e+04 -7.99489e+04 6.38573e+05 3.03325e+02 -4.47084e+01 Constr. rmsd 3.14128e-06 DD step 22669999 vol min/aver 0.361 load imb.: force 4.9% pme mesh/force 1.231 Step Time 22670000 45340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47562e+03 2.38248e+04 1.68538e+04 1.64016e+02 2.75015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35408e+04 -1.60884e+03 -1.49361e+05 5.63975e+02 -1.35878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57935e+04 -8.00845e+04 6.38708e+05 3.07169e+02 5.25790e+01 Constr. rmsd 3.14572e-06 DD step 22674999 vol min/aver 0.308 load imb.: force 8.0% pme mesh/force 1.160 Step Time 22675000 45350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43200e+03 2.34910e+04 1.67485e+04 1.69753e+02 2.77984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35694e+04 -2.07151e+03 -1.48457e+05 5.74581e+02 -1.35903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46098e+04 -8.12928e+04 6.38702e+05 3.00652e+02 -9.36989e+01 Constr. rmsd 3.16620e-06 DD step 22679999 vol min/aver 0.346 load imb.: force 4.2% pme mesh/force 1.219 Step Time 22680000 45360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61193e+03 2.41188e+04 1.70009e+04 1.57021e+02 2.80774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36232e+04 -2.74407e+03 -1.47907e+05 5.71496e+02 -1.35007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49152e+04 -8.00917e+04 6.39335e+05 3.02334e+02 -4.77507e+02 Constr. rmsd 3.27039e-06 DD step 22684999 vol min/aver 0.366 load imb.: force 6.6% pme mesh/force 1.184 Step Time 22685000 45370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34725e+03 2.37279e+04 1.69340e+04 1.79293e+02 2.84760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38888e+04 -2.69269e+03 -1.47630e+05 5.83675e+02 -1.35592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54819e+04 -8.01098e+04 6.39080e+05 3.05454e+02 -1.06245e+01 Constr. rmsd 3.19114e-06 DD step 22689999 vol min/aver 0.348 load imb.: force 7.3% pme mesh/force 1.211 Step Time 22690000 45380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30130e+03 2.41575e+04 1.68732e+04 1.47901e+02 2.81714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36626e+04 -1.98606e+03 -1.49349e+05 5.51183e+02 -1.36150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46586e+04 -8.14910e+04 6.39415e+05 3.00921e+02 -3.67571e+02 Constr. rmsd 3.08198e-06 DD step 22694999 vol min/aver 0.325 load imb.: force 4.4% pme mesh/force 1.210 Step Time 22695000 45390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35810e+03 2.38387e+04 1.67091e+04 1.90581e+02 2.78784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35183e+04 -2.58564e+03 -1.49609e+05 5.54049e+02 -1.37274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51180e+04 -8.21563e+04 6.39897e+05 3.03450e+02 1.47982e+02 Constr. rmsd 3.18238e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22699999 vol min/aver 0.313! load imb.: force 4.1% pme mesh/force 1.265 Step Time 22700000 45400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39718e+03 2.40921e+04 1.68319e+04 1.67661e+02 2.78089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37793e+04 -1.86188e+03 -1.49532e+05 5.81484e+02 -1.36322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45925e+04 -8.17291e+04 6.39809e+05 3.00557e+02 7.99559e+01 Constr. rmsd 3.21903e-06 DD step 22704999 vol min/aver 0.341 load imb.: force 6.9% pme mesh/force 1.216 Step Time 22705000 45410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46681e+03 2.36663e+04 1.67535e+04 1.57060e+02 2.77680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35659e+04 -2.25535e+03 -1.49415e+05 5.84617e+02 -1.36831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45312e+04 -8.23002e+04 6.39802e+05 3.00219e+02 -3.62324e+02 Constr. rmsd 3.08414e-06 DD step 22709999 vol min/aver 0.315 load imb.: force 7.1% pme mesh/force 1.198 Step Time 22710000 45420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26637e+03 2.42219e+04 1.68323e+04 2.07295e+02 2.79455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34526e+04 -2.46684e+03 -1.48036e+05 5.76484e+02 -1.35057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49695e+04 -8.00874e+04 6.39874e+05 3.02632e+02 -1.48377e+02 Constr. rmsd 3.04620e-06 DD step 22714999 vol min/aver 0.332 load imb.: force 7.5% pme mesh/force 1.177 Step Time 22715000 45430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43626e+03 2.40813e+04 1.68926e+04 1.82703e+02 2.91269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31849e+04 -2.38985e+03 -1.48129e+05 5.58235e+02 -1.34640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60387e+04 -7.86011e+04 6.40084e+05 3.08519e+02 1.97325e+02 Constr. rmsd 3.11498e-06 DD step 22719999 vol min/aver 0.310 load imb.: force 5.8% pme mesh/force 1.208 Step Time 22720000 45440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39773e+03 2.42184e+04 1.69801e+04 1.72415e+02 2.83832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35293e+04 -1.73916e+03 -1.48903e+05 5.83056e+02 -1.34982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52906e+04 -7.96913e+04 6.40392e+05 3.04400e+02 4.76702e+02 Constr. rmsd 3.15777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22724999 vol min/aver 0.315! load imb.: force 5.8% pme mesh/force 1.195 Step Time 22725000 45450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44526e+03 2.39249e+04 1.67391e+04 2.06933e+02 2.88457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33124e+04 -2.35985e+03 -1.48515e+05 5.74744e+02 -1.35412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50692e+04 -8.03429e+04 6.40627e+05 3.03182e+02 -2.32417e+02 Constr. rmsd 3.16982e-06 DD step 22729999 vol min/aver 0.417 load imb.: force 5.6% pme mesh/force 1.214 Step Time 22730000 45460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21702e+03 2.40468e+04 1.68728e+04 1.84394e+02 2.89170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35546e+04 -2.85413e+03 -1.47880e+05 5.46376e+02 -1.35530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53761e+04 -8.01537e+04 6.40656e+05 3.04871e+02 2.87712e+02 Constr. rmsd 3.28906e-06 DD step 22734999 vol min/aver 0.348 load imb.: force 5.5% pme mesh/force 1.240 Step Time 22735000 45470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34121e+03 2.38791e+04 1.69387e+04 1.78579e+02 2.85255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34084e+04 -2.51075e+03 -1.48218e+05 5.97644e+02 -1.35349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48670e+04 -8.04818e+04 6.40864e+05 3.02068e+02 5.57379e+02 Constr. rmsd 3.15796e-06 DD step 22739999 vol min/aver 0.319 load imb.: force 6.7% pme mesh/force 1.211 Step Time 22740000 45480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36718e+03 2.39744e+04 1.68173e+04 2.20884e+02 2.83010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30975e+04 -1.77233e+03 -1.49787e+05 5.98515e+02 -1.35849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49061e+04 -8.09424e+04 6.41076e+05 3.02284e+02 6.51541e+01 Constr. rmsd 3.19235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22744999 vol min/aver 0.302! load imb.: force 8.7% pme mesh/force 1.209 Step Time 22745000 45490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44200e+03 2.43115e+04 1.66989e+04 1.44504e+02 2.81907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30238e+04 -2.59309e+03 -1.48794e+05 5.76948e+02 -1.35418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51799e+04 -8.02379e+04 6.41312e+05 3.03791e+02 1.97353e+01 Constr. rmsd 3.19348e-06 DD step 22749999 vol min/aver 0.324 load imb.: force 4.5% pme mesh/force 1.205 Step Time 22750000 45500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30411e+03 2.39586e+04 1.68602e+04 1.68504e+02 2.83265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34833e+04 -2.74015e+03 -1.49001e+05 5.65306e+02 -1.36535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55129e+04 -8.10221e+04 6.41359e+05 3.05624e+02 9.95485e+01 Constr. rmsd 3.15034e-06 DD step 22754999 vol min/aver 0.341 load imb.: force 5.8% pme mesh/force 1.220 Step Time 22755000 45510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47362e+03 2.41926e+04 1.69499e+04 1.60151e+02 2.82271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34734e+04 -2.87832e+03 -1.48073e+05 5.85086e+02 -1.35241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52904e+04 -7.99505e+04 6.41422e+05 3.04399e+02 -4.15139e+02 Constr. rmsd 3.11274e-06 DD step 22759999 vol min/aver 0.320 load imb.: force 6.7% pme mesh/force 1.203 Step Time 22760000 45520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58243e+03 2.40583e+04 1.69089e+04 1.89464e+02 2.78208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36282e+04 -2.07475e+03 -1.49108e+05 5.88762e+02 -1.35701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50187e+04 -8.06820e+04 6.41748e+05 3.02903e+02 1.97504e+02 Constr. rmsd 3.19784e-06 DD step 22764999 vol min/aver 0.329 load imb.: force 7.0% pme mesh/force 1.243 Step Time 22765000 45530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23375e+03 2.37605e+04 1.69703e+04 1.82841e+02 2.83736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35727e+04 -1.99168e+03 -1.48369e+05 5.47649e+02 -1.35401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53637e+04 -8.00370e+04 6.41710e+05 3.04803e+02 2.01245e+02 Constr. rmsd 3.10758e-06 DD step 22769999 vol min/aver 0.376 load imb.: force 6.3% pme mesh/force 1.222 Step Time 22770000 45540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24137e+03 2.37788e+04 1.69419e+04 1.79406e+02 2.80131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34595e+04 -1.65426e+03 -1.49812e+05 5.68906e+02 -1.36414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54161e+04 -8.09979e+04 6.41820e+05 3.05091e+02 3.35854e+02 Constr. rmsd 3.20565e-06 DD step 22774999 vol min/aver 0.337 load imb.: force 6.1% pme mesh/force 1.229 Step Time 22775000 45550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35531e+03 2.44035e+04 1.68892e+04 1.55857e+02 2.85260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36510e+04 -2.41853e+03 -1.48344e+05 5.79435e+02 -1.35177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47250e+04 -8.04522e+04 6.42034e+05 3.01287e+02 -4.44433e+01 Constr. rmsd 3.16522e-06 DD step 22779999 vol min/aver 0.335 load imb.: force 4.8% pme mesh/force 1.242 Step Time 22780000 45560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19654e+03 2.39658e+04 1.66906e+04 1.60959e+02 2.82844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33877e+04 -2.15916e+03 -1.49054e+05 5.65773e+02 -1.36193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55466e+04 -8.06462e+04 6.42347e+05 3.05810e+02 3.91775e+02 Constr. rmsd 3.11979e-06 DD step 22784999 vol min/aver 0.342 load imb.: force 6.4% pme mesh/force 1.251 Step Time 22785000 45570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36924e+03 2.38613e+04 1.68237e+04 1.43220e+02 2.83692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36242e+04 -2.70489e+03 -1.48214e+05 6.00434e+02 -1.35909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48510e+04 -8.10578e+04 6.42335e+05 3.01980e+02 -1.27331e+02 Constr. rmsd 3.16317e-06 DD step 22789999 vol min/aver 0.325 load imb.: force 7.3% pme mesh/force 1.227 Step Time 22790000 45580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55599e+03 2.44317e+04 1.70288e+04 1.99859e+02 2.85329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40348e+04 -2.74471e+03 -1.47762e+05 5.79273e+02 -1.34893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44832e+04 -8.04097e+04 6.42479e+05 2.99956e+02 4.71499e+00 Constr. rmsd 3.24808e-06 DD step 22794999 vol min/aver 0.328 load imb.: force 20.6% pme mesh/force 1.049 Step Time 22795000 45590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43643e+03 2.42397e+04 1.66959e+04 1.61555e+02 2.74434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39915e+04 -2.62643e+03 -1.48126e+05 5.96771e+02 -1.35869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50018e+04 -8.08672e+04 6.42613e+05 3.02810e+02 -7.03656e+02 Constr. rmsd 3.19355e-06 DD step 22799999 vol min/aver 0.386 load imb.: force 7.9% pme mesh/force 1.149 Step Time 22800000 45600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46283e+03 2.42954e+04 1.68852e+04 1.79065e+02 2.71568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34587e+04 -2.40641e+03 -1.48465e+05 5.80519e+02 -1.35211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45295e+04 -8.06815e+04 6.42818e+05 3.00210e+02 -4.36322e+02 Constr. rmsd 3.11771e-06 DD step 22804999 vol min/aver 0.355 load imb.: force 5.6% pme mesh/force 1.255 Step Time 22805000 45610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28403e+03 2.40913e+04 1.69125e+04 1.81266e+02 2.85189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35730e+04 -1.70507e+03 -1.49229e+05 6.18303e+02 -1.35568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46999e+04 -8.08679e+04 6.43013e+05 3.01149e+02 5.24946e+02 Constr. rmsd 3.20515e-06 DD step 22809999 vol min/aver 0.327 load imb.: force 10.9% pme mesh/force 1.203 Step Time 22810000 45620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42004e+03 2.35443e+04 1.67800e+04 1.83555e+02 2.91591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36932e+04 -2.02211e+03 -1.47937e+05 5.75456e+02 -1.35233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56412e+04 -7.95918e+04 6.43167e+05 3.06331e+02 5.28750e+02 Constr. rmsd 3.21221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22814999 vol min/aver 0.294! load imb.: force 7.4% pme mesh/force 1.221 Step Time 22815000 45630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46215e+03 2.44520e+04 1.67495e+04 1.72631e+02 2.82449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37759e+04 -2.80652e+03 -1.47529e+05 5.99506e+02 -1.34851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54499e+04 -7.94010e+04 6.43469e+05 3.05278e+02 -6.39020e+02 Constr. rmsd 3.09139e-06 DD step 22819999 vol min/aver 0.427 load imb.: force 28.1% pme mesh/force 1.046 Step Time 22820000 45640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38403e+03 2.38886e+04 1.68500e+04 1.53603e+02 2.81253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36154e+04 -2.18624e+03 -1.49813e+05 5.50378e+02 -1.36976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46703e+04 -8.23056e+04 6.43724e+05 3.00985e+02 6.70512e+01 Constr. rmsd 3.28141e-06 DD step 22824999 vol min/aver 0.396 load imb.: force 7.6% pme mesh/force 1.163 Step Time 22825000 45650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28394e+03 2.36002e+04 1.68011e+04 1.51535e+02 2.84937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33735e+04 -2.43635e+03 -1.48781e+05 5.82864e+02 -1.36321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45103e+04 -8.18111e+04 6.43748e+05 3.00104e+02 -2.43110e+02 Constr. rmsd 3.24588e-06 DD step 22829999 vol min/aver 0.357 load imb.: force 15.3% pme mesh/force 1.191 Step Time 22830000 45660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29095e+03 2.38010e+04 1.69505e+04 1.54506e+02 2.95436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34307e+04 -2.31188e+03 -1.48966e+05 5.63064e+02 -1.35994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52199e+04 -8.07744e+04 6.43984e+05 3.04011e+02 1.69100e+02 Constr. rmsd 3.24237e-06 DD step 22834999 vol min/aver 0.327 load imb.: force 7.3% pme mesh/force 1.202 Step Time 22835000 45670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32070e+03 2.47958e+04 1.69796e+04 1.62221e+02 2.86759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35903e+04 -2.28492e+03 -1.48214e+05 5.69120e+02 -1.34395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50448e+04 -7.93498e+04 6.44051e+05 3.03047e+02 -1.58004e+02 Constr. rmsd 3.16832e-06 DD step 22839999 vol min/aver 0.321 load imb.: force 6.9% pme mesh/force 1.200 Step Time 22840000 45680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49489e+03 2.42444e+04 1.69494e+04 1.58374e+02 2.84296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33841e+04 -2.30685e+03 -1.48194e+05 6.06112e+02 -1.34589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59523e+04 -7.86363e+04 6.44069e+05 3.08043e+02 -5.85182e+01 Constr. rmsd 3.23099e-06 DD step 22844999 vol min/aver 0.302 load imb.: force 6.5% pme mesh/force 1.205 Step Time 22845000 45690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39990e+03 2.38545e+04 1.68604e+04 1.80593e+02 2.84146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35993e+04 -2.57907e+03 -1.48115e+05 5.51073e+02 -1.35605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58579e+04 -7.97475e+04 6.44181e+05 3.07524e+02 1.77354e+02 Constr. rmsd 3.16954e-06 DD step 22849999 vol min/aver 0.310 load imb.: force 6.7% pme mesh/force 1.186 Step Time 22850000 45700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39396e+03 2.40634e+04 1.69021e+04 1.81423e+02 2.73865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36943e+04 -2.34211e+03 -1.48542e+05 5.75713e+02 -1.35723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48399e+04 -8.08829e+04 6.44381e+05 3.01919e+02 -2.91672e+02 Constr. rmsd 3.22289e-06 DD step 22854999 vol min/aver 0.326 load imb.: force 7.2% pme mesh/force 1.221 Step Time 22855000 45710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27365e+03 2.38458e+04 1.69032e+04 1.51079e+02 2.85845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32952e+04 -2.46699e+03 -1.48101e+05 5.60917e+02 -1.35270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47929e+04 -8.04767e+04 6.44817e+05 3.01661e+02 3.76171e+02 Constr. rmsd 3.12266e-06 DD step 22859999 vol min/aver 0.307 load imb.: force 10.7% pme mesh/force 1.154 Step Time 22860000 45720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46290e+03 2.43617e+04 1.68685e+04 2.08311e+02 2.83237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37017e+04 -2.41076e+03 -1.48517e+05 5.77115e+02 -1.35318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49582e+04 -8.03598e+04 6.44930e+05 3.02570e+02 2.66260e+02 Constr. rmsd 3.03010e-06 DD step 22864999 vol min/aver 0.313 load imb.: force 5.2% pme mesh/force 1.220 Step Time 22865000 45730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29976e+03 2.43053e+04 1.69885e+04 1.72201e+02 2.75296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36007e+04 -2.58835e+03 -1.48243e+05 5.71473e+02 -1.35341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45924e+04 -8.07490e+04 6.45102e+05 3.00557e+02 -1.74748e+02 Constr. rmsd 3.14112e-06 DD step 22869999 vol min/aver 0.370 load imb.: force 6.2% pme mesh/force 1.218 Step Time 22870000 45740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53071e+03 2.42023e+04 1.69642e+04 1.63974e+02 2.74169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36769e+04 -2.31427e+03 -1.48495e+05 5.96397e+02 -1.35287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54581e+04 -7.98284e+04 6.45417e+05 3.05323e+02 -2.02977e+02 Constr. rmsd 3.33577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22874999 vol min/aver 0.289! load imb.: force 6.1% pme mesh/force 1.210 Step Time 22875000 45750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26671e+03 2.39860e+04 1.68610e+04 1.66203e+02 2.80155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35846e+04 -2.65480e+03 -1.48332e+05 5.88231e+02 -1.35902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47871e+04 -8.11145e+04 6.45412e+05 3.01628e+02 3.92755e+02 Constr. rmsd 3.16134e-06 DD step 22879999 vol min/aver 0.363 load imb.: force 7.9% pme mesh/force 1.201 Step Time 22880000 45760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41038e+03 2.40799e+04 1.67440e+04 1.82460e+02 2.77459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34009e+04 -2.70056e+03 -1.48545e+05 5.52571e+02 -1.35903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51659e+04 -8.07367e+04 6.45696e+05 3.03714e+02 1.06213e+01 Constr. rmsd 3.15803e-06 DD step 22884999 vol min/aver 0.448 load imb.: force 8.3% pme mesh/force 1.235 Step Time 22885000 45770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48849e+03 2.37299e+04 1.69442e+04 1.97629e+02 2.81766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32937e+04 -2.18462e+03 -1.49125e+05 5.88467e+02 -1.35837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52791e+04 -8.05575e+04 6.45775e+05 3.04337e+02 -2.81294e+02 Constr. rmsd 3.29484e-06 DD step 22889999 vol min/aver 0.303 load imb.: force 25.0% pme mesh/force 1.013 Step Time 22890000 45780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35360e+03 2.39942e+04 1.68038e+04 1.56436e+02 2.78678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31209e+04 -2.58532e+03 -1.48505e+05 5.55318e+02 -1.35561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58188e+04 -7.97421e+04 6.45923e+05 3.07308e+02 4.34345e+02 Constr. rmsd 3.19696e-06 DD step 22894999 vol min/aver 0.425 load imb.: force 7.1% pme mesh/force 1.207 Step Time 22895000 45790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46163e+03 2.40767e+04 1.68725e+04 1.49330e+02 2.85246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34876e+04 -2.29997e+03 -1.47987e+05 5.83160e+02 -1.34778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51158e+04 -7.96627e+04 6.45840e+05 3.03438e+02 -7.68000e+01 Constr. rmsd 3.12386e-06 DD step 22899999 vol min/aver 0.333 load imb.: force 18.5% pme mesh/force 1.177 Step Time 22900000 45800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36745e+03 2.39724e+04 1.70795e+04 1.63843e+02 2.80050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37576e+04 -2.06386e+03 -1.48070e+05 6.08004e+02 -1.34899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45640e+04 -8.03352e+04 6.45997e+05 3.00400e+02 -1.80652e+02 Constr. rmsd 3.22974e-06 DD step 22904999 vol min/aver 0.385 load imb.: force 22.0% pme mesh/force 1.055 Step Time 22905000 45810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29309e+03 2.43512e+04 1.68905e+04 1.56711e+02 2.87877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36505e+04 -2.16482e+03 -1.47800e+05 6.04476e+02 -1.34440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50619e+04 -7.93781e+04 6.46317e+05 3.03141e+02 3.14355e+02 Constr. rmsd 3.20288e-06 DD step 22909999 vol min/aver 0.360 load imb.: force 9.2% pme mesh/force 1.221 Step Time 22910000 45820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24835e+03 2.41228e+04 1.70384e+04 1.73214e+02 2.76963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34618e+04 -2.23690e+03 -1.48700e+05 5.74822e+02 -1.35471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53158e+04 -8.01553e+04 6.46453e+05 3.04539e+02 -5.84018e+01 Constr. rmsd 3.33423e-06 DD step 22914999 vol min/aver 0.346 load imb.: force 8.0% pme mesh/force 1.234 Step Time 22915000 45830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43935e+03 2.41847e+04 1.68890e+04 1.72862e+02 2.88854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33815e+04 -2.33649e+03 -1.48822e+05 5.93899e+02 -1.35371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54100e+04 -7.99615e+04 6.46601e+05 3.05058e+02 -2.95437e+02 Constr. rmsd 3.18755e-06 DD step 22919999 vol min/aver 0.339 load imb.: force 7.6% pme mesh/force 1.188 Step Time 22920000 45840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41582e+03 2.37994e+04 1.68349e+04 1.76282e+02 2.91960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35175e+04 -1.63654e+03 -1.48815e+05 5.86994e+02 -1.35236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51451e+04 -8.00910e+04 6.46749e+05 3.03599e+02 5.65074e+02 Constr. rmsd 3.12229e-06 DD step 22924999 vol min/aver 0.302 load imb.: force 5.8% pme mesh/force 1.180 Step Time 22925000 45850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37372e+03 2.38924e+04 1.68848e+04 1.66356e+02 2.82125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33568e+04 -2.51576e+03 -1.48475e+05 5.85110e+02 -1.35624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54953e+04 -8.01288e+04 6.46818e+05 3.05527e+02 -2.03834e+02 Constr. rmsd 3.24750e-06 DD step 22929999 vol min/aver 0.413 load imb.: force 6.7% pme mesh/force 1.258 Step Time 22930000 45860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44888e+03 2.39615e+04 1.70033e+04 1.84797e+02 2.94653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35329e+04 -3.17714e+03 -1.48098e+05 5.72739e+02 -1.35690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51322e+04 -8.05580e+04 6.47184e+05 3.03529e+02 9.25309e+01 Constr. rmsd 3.32367e-06 DD step 22934999 vol min/aver 0.357 load imb.: force 8.0% pme mesh/force 1.205 Step Time 22935000 45870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32854e+03 2.38325e+04 1.70717e+04 1.91720e+02 2.88616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36189e+04 -2.28958e+03 -1.48565e+05 5.96616e+02 -1.35566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49778e+04 -8.05884e+04 6.47348e+05 3.02678e+02 3.84733e+02 Constr. rmsd 3.14396e-06 DD step 22939999 vol min/aver 0.337 load imb.: force 10.3% pme mesh/force 1.183 Step Time 22940000 45880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18832e+03 2.39251e+04 1.70006e+04 1.84192e+02 2.95208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34897e+04 -2.88376e+03 -1.48333e+05 5.79558e+02 -1.35877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44848e+04 -8.13921e+04 6.47452e+05 2.99964e+02 3.22251e+02 Constr. rmsd 3.09994e-06 DD step 22944999 vol min/aver 0.309 load imb.: force 7.7% pme mesh/force 1.182 Step Time 22945000 45890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54463e+03 2.34307e+04 1.69633e+04 1.58097e+02 2.86732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36637e+04 -2.83087e+03 -1.47549e+05 5.36600e+02 -1.35543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48145e+04 -8.07288e+04 6.47744e+05 3.01779e+02 -9.29731e+00 Constr. rmsd 3.10563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22949999 vol min/aver 0.303! load imb.: force 7.2% pme mesh/force 1.185 Step Time 22950000 45900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31157e+03 2.40539e+04 1.69029e+04 1.66924e+02 2.78016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33658e+04 -2.50519e+03 -1.48896e+05 5.74147e+02 -1.35977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43608e+04 -8.16162e+04 6.47739e+05 2.99281e+02 1.08612e+01 Constr. rmsd 3.06510e-06 DD step 22954999 vol min/aver 0.345 load imb.: force 6.6% pme mesh/force 1.180 Step Time 22955000 45910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31375e+03 2.42549e+04 1.70587e+04 1.50363e+02 2.87988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39403e+04 -2.20731e+03 -1.48314e+05 5.64483e+02 -1.35240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43742e+04 -8.08656e+04 6.47840e+05 2.99355e+02 -4.33676e+01 Constr. rmsd 3.11214e-06 DD step 22959999 vol min/aver 0.312 load imb.: force 5.4% pme mesh/force 1.168 Step Time 22960000 45920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41328e+03 2.40367e+04 1.71168e+04 1.42306e+02 2.73850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38834e+04 -2.41268e+03 -1.48526e+05 5.67282e+02 -1.35807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49412e+04 -8.08661e+04 6.48198e+05 3.02477e+02 -9.90163e+01 Constr. rmsd 3.13621e-06 DD step 22964999 vol min/aver 0.360 load imb.: force 6.3% pme mesh/force 1.189 Step Time 22965000 45930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40928e+03 2.42462e+04 1.69296e+04 1.89697e+02 2.84900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35697e+04 -2.34519e+03 -1.49246e+05 6.01154e+02 -1.35936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44123e+04 -8.15235e+04 6.48616e+05 2.99565e+02 6.61602e+01 Constr. rmsd 3.06125e-06 DD step 22969999 vol min/aver 0.325 load imb.: force 6.1% pme mesh/force 1.213 Step Time 22970000 45940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44358e+03 2.39089e+04 1.69679e+04 1.79253e+02 2.76138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36097e+04 -2.63758e+03 -1.48266e+05 6.12859e+02 -1.35640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46762e+04 -8.09634e+04 6.48525e+05 3.01018e+02 -1.24471e+02 Constr. rmsd 3.12461e-06 DD step 22974999 vol min/aver 0.302 load imb.: force 7.5% pme mesh/force 1.257 Step Time 22975000 45950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41305e+03 2.40711e+04 1.71551e+04 2.03183e+02 2.84295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38333e+04 -2.72481e+03 -1.48147e+05 5.75581e+02 -1.35444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54158e+04 -8.00282e+04 6.48619e+05 3.05089e+02 -1.59086e+02 Constr. rmsd 3.29089e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 22979999 vol min/aver 0.306! load imb.: force 6.4% pme mesh/force 1.193 Step Time 22980000 45960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39704e+03 2.40613e+04 1.69587e+04 1.75717e+02 2.84603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35579e+04 -2.76067e+03 -1.48178e+05 5.45195e+02 -1.35513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47336e+04 -8.07790e+04 6.48820e+05 3.01334e+02 -1.33260e+02 Constr. rmsd 3.15798e-06 DD step 22984999 vol min/aver 0.303 load imb.: force 6.8% pme mesh/force 1.240 Step Time 22985000 45970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35759e+03 2.40555e+04 1.69573e+04 1.82090e+02 2.83274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36106e+04 -2.81577e+03 -1.48697e+05 5.85200e+02 -1.36153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48008e+04 -8.13523e+04 6.48959e+05 3.01704e+02 -4.43951e+02 Constr. rmsd 3.14777e-06 DD step 22989999 vol min/aver 0.319 load imb.: force 6.7% pme mesh/force 1.237 Step Time 22990000 45980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33527e+03 2.35937e+04 1.71966e+04 1.46907e+02 2.90394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37513e+04 -2.62043e+03 -1.47520e+05 5.65946e+02 -1.35149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55713e+04 -7.95779e+04 6.49067e+05 3.05946e+02 3.40467e+02 Constr. rmsd 3.22198e-06 DD step 22994999 vol min/aver 0.316 load imb.: force 6.4% pme mesh/force 1.208 Step Time 22995000 45990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25648e+03 2.39563e+04 1.68695e+04 1.80752e+02 2.84526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36760e+04 -3.26714e+03 -1.47684e+05 5.30595e+02 -1.35988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56966e+04 -8.02917e+04 6.49194e+05 3.06636e+02 -9.12504e+01 Constr. rmsd 3.29093e-06 DD step 22999999 vol min/aver 0.353 load imb.: force 8.0% pme mesh/force 1.197 Step Time 23000000 46000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30350e+03 2.43384e+04 1.70425e+04 1.77973e+02 2.80656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38663e+04 -2.30277e+03 -1.48258e+05 5.50495e+02 -1.35207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55499e+04 -7.96573e+04 6.49401e+05 3.05828e+02 1.67461e+02 Constr. rmsd 3.19469e-06 DD step 23004999 vol min/aver 0.333 load imb.: force 5.8% pme mesh/force 1.215 Step Time 23005000 46010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33535e+03 2.42307e+04 1.71177e+04 2.11003e+02 2.80974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39783e+04 -1.78895e+03 -1.49485e+05 5.63058e+02 -1.35985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49191e+04 -8.10661e+04 6.49432e+05 3.02355e+02 3.51397e+02 Constr. rmsd 2.94556e-06 DD step 23009999 vol min/aver 0.306 load imb.: force 6.5% pme mesh/force 1.209 Step Time 23010000 46020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35725e+03 2.38193e+04 1.69604e+04 1.62298e+02 2.84202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37982e+04 -2.28186e+03 -1.48645e+05 5.71850e+02 -1.36012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50533e+04 -8.09584e+04 6.49723e+05 3.03094e+02 -1.86064e+02 Constr. rmsd 3.14449e-06 DD step 23014999 vol min/aver 0.304 load imb.: force 5.6% pme mesh/force 1.211 Step Time 23015000 46030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58990e+03 2.43778e+04 1.69712e+04 1.55123e+02 2.78324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39203e+04 -2.47563e+03 -1.47849e+05 5.66658e+02 -1.34801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48539e+04 -7.99473e+04 6.49889e+05 3.01996e+02 -1.11435e+02 Constr. rmsd 3.12398e-06 DD step 23019999 vol min/aver 0.337 load imb.: force 7.0% pme mesh/force 1.233 Step Time 23020000 46040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36011e+03 2.38592e+04 1.68509e+04 1.58441e+02 2.96697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36974e+04 -1.99881e+03 -1.48488e+05 6.13972e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47487e+04 -8.06258e+04 6.50070e+05 3.01417e+02 4.20979e+02 Constr. rmsd 3.19188e-06 DD step 23024999 vol min/aver 0.345 load imb.: force 6.8% pme mesh/force 1.207 Step Time 23025000 46050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36404e+03 2.40218e+04 1.68705e+04 1.73411e+02 2.81079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39721e+04 -2.05479e+03 -1.49322e+05 5.86685e+02 -1.36521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47483e+04 -8.17731e+04 6.50479e+05 3.01415e+02 9.22274e+01 Constr. rmsd 3.23416e-06 DD step 23029999 vol min/aver 0.353 load imb.: force 5.8% pme mesh/force 1.227 Step Time 23030000 46060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16763e+03 2.39814e+04 1.70030e+04 2.07509e+02 2.89473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38831e+04 -1.89197e+03 -1.48460e+05 5.69201e+02 -1.35412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45815e+04 -8.08301e+04 6.50379e+05 3.00496e+02 4.89358e+02 Constr. rmsd 3.01950e-06 DD step 23034999 vol min/aver 0.328 load imb.: force 6.5% pme mesh/force 1.218 Step Time 23035000 46070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44704e+03 2.45771e+04 1.68609e+04 1.70267e+02 2.82361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40280e+04 -1.86476e+03 -1.48382e+05 5.40845e+02 -1.34855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57398e+04 -7.91150e+04 6.50409e+05 3.06874e+02 -3.00507e+01 Constr. rmsd 3.29119e-06 DD step 23039999 vol min/aver 0.302 load imb.: force 6.2% pme mesh/force 1.218 Step Time 23040000 46080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13244e+03 2.41573e+04 1.69051e+04 1.79954e+02 2.80052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38036e+04 -2.55213e+03 -1.47934e+05 6.09315e+02 -1.35505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45692e+04 -8.09361e+04 6.50627e+05 3.00429e+02 -3.75413e+02 Constr. rmsd 3.09710e-06 DD step 23044999 vol min/aver 0.308 load imb.: force 5.6% pme mesh/force 1.226 Step Time 23045000 46090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32062e+03 2.43212e+04 1.68595e+04 1.65546e+02 2.81574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37829e+04 -2.56310e+03 -1.47402e+05 5.66997e+02 -1.34699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50576e+04 -7.96410e+04 6.50739e+05 3.03118e+02 -1.47915e+02 Constr. rmsd 3.16308e-06 DD step 23049999 vol min/aver 0.381 load imb.: force 6.3% pme mesh/force 1.259 Step Time 23050000 46100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45576e+03 2.40873e+04 1.68618e+04 1.64947e+02 2.88483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38862e+04 -1.98891e+03 -1.48350e+05 5.22000e+02 -1.35249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45946e+04 -8.06541e+04 6.51172e+05 3.00568e+02 5.22917e+02 Constr. rmsd 3.16762e-06 DD step 23054999 vol min/aver 0.349 load imb.: force 5.8% pme mesh/force 1.226 Step Time 23055000 46110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44426e+03 2.42281e+04 1.69978e+04 1.82968e+02 2.86142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37921e+04 -2.47529e+03 -1.48396e+05 5.74158e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46812e+04 -8.06930e+04 6.51219e+05 3.01046e+02 -7.78628e+01 Constr. rmsd 3.19738e-06 DD step 23059999 vol min/aver 0.331 load imb.: force 5.6% pme mesh/force 1.237 Step Time 23060000 46120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59749e+03 2.39306e+04 1.70395e+04 1.53846e+02 2.85003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40001e+04 -1.65143e+03 -1.49231e+05 5.67438e+02 -1.35744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58529e+04 -7.98909e+04 6.51410e+05 3.07496e+02 3.30246e+02 Constr. rmsd 3.30762e-06 DD step 23064999 vol min/aver 0.351 load imb.: force 5.1% pme mesh/force 1.207 Step Time 23065000 46130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21416e+03 2.37698e+04 1.69401e+04 1.57554e+02 2.87437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39407e+04 -2.19693e+03 -1.48409e+05 5.71743e+02 -1.36019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43523e+04 -8.16668e+04 6.51422e+05 2.99234e+02 -8.20125e+01 Constr. rmsd 3.17627e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23069999 vol min/aver 0.309! load imb.: force 5.6% pme mesh/force 1.207 Step Time 23070000 46140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36834e+03 2.36871e+04 1.70995e+04 1.84091e+02 2.88877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33178e+04 -1.60416e+03 -1.50260e+05 5.72894e+02 -1.36381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49574e+04 -8.14239e+04 6.51806e+05 3.02566e+02 2.53484e+02 Constr. rmsd 3.18266e-06 DD step 23074999 vol min/aver 0.378 load imb.: force 7.6% pme mesh/force 1.171 Step Time 23075000 46150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39287e+03 2.38042e+04 1.68131e+04 1.90715e+02 2.74875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31438e+04 -2.30350e+03 -1.49263e+05 5.68219e+02 -1.36192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48827e+04 -8.13095e+04 6.51926e+05 3.02155e+02 -6.38900e+02 Constr. rmsd 3.14614e-06 DD step 23079999 vol min/aver 0.367 load imb.: force 5.3% pme mesh/force 1.219 Step Time 23080000 46160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44495e+03 2.39706e+04 1.67885e+04 1.69088e+02 2.70472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34114e+04 -1.99707e+03 -1.48820e+05 5.99321e+02 -1.35551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55985e+04 -7.99526e+04 6.51795e+05 3.06096e+02 -1.97338e+02 Constr. rmsd 3.28420e-06 DD step 23084999 vol min/aver 0.420 load imb.: force 5.6% pme mesh/force 1.216 Step Time 23085000 46170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31063e+03 2.39182e+04 1.69210e+04 1.73295e+02 2.72539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36701e+04 -1.90231e+03 -1.47948e+05 5.75573e+02 -1.34897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51310e+04 -7.97657e+04 6.51964e+05 3.03522e+02 3.81116e+01 Constr. rmsd 3.21593e-06 DD step 23089999 vol min/aver 0.405 load imb.: force 7.6% pme mesh/force 1.181 Step Time 23090000 46180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36699e+03 2.38187e+04 1.68571e+04 1.55692e+02 2.93992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38335e+04 -2.43950e+03 -1.48148e+05 5.72553e+02 -1.35710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51404e+04 -8.05695e+04 6.52407e+05 3.03573e+02 1.14115e+02 Constr. rmsd 3.17044e-06 DD step 23094999 vol min/aver 0.371 load imb.: force 12.8% pme mesh/force 1.182 Step Time 23095000 46190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31120e+03 2.43677e+04 1.69869e+04 1.78949e+02 2.79230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38268e+04 -2.29223e+03 -1.48269e+05 5.68784e+02 -1.35182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54882e+04 -7.96942e+04 6.52330e+05 3.05488e+02 -6.92497e+01 Constr. rmsd 3.15904e-06 DD step 23099999 vol min/aver 0.432 load imb.: force 8.0% pme mesh/force 1.236 Step Time 23100000 46200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40594e+03 2.38898e+04 1.70926e+04 1.64220e+02 2.84340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39321e+04 -2.09762e+03 -1.48783e+05 5.56723e+02 -1.35860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55916e+04 -8.02682e+04 6.52562e+05 3.06057e+02 -1.48685e+02 Constr. rmsd 3.21646e-06 DD step 23104999 vol min/aver 0.373 load imb.: force 6.1% pme mesh/force 1.213 Step Time 23105000 46210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27515e+03 2.38929e+04 1.66800e+04 1.83823e+02 2.80318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36746e+04 -1.83330e+03 -1.49448e+05 5.71350e+02 -1.36549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50266e+04 -8.15225e+04 6.52615e+05 3.02947e+02 -3.31348e+02 Constr. rmsd 3.09556e-06 DD step 23109999 vol min/aver 0.351 load imb.: force 6.9% pme mesh/force 1.226 Step Time 23110000 46220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24022e+03 2.40952e+04 1.71000e+04 1.73915e+02 2.76235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39650e+04 -2.78656e+03 -1.48203e+05 5.90297e+02 -1.35992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42264e+04 -8.17659e+04 6.53087e+05 2.98541e+02 -3.19714e+02 Constr. rmsd 3.15039e-06 DD step 23114999 vol min/aver 0.376 load imb.: force 6.3% pme mesh/force 1.229 Step Time 23115000 46230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37216e+03 2.41380e+04 1.69830e+04 1.74723e+02 2.80031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35850e+04 -1.94076e+03 -1.48174e+05 6.11200e+02 -1.34620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58352e+04 -7.87851e+04 6.52991e+05 3.07399e+02 3.26969e+02 Constr. rmsd 3.20495e-06 DD step 23119999 vol min/aver 0.332 load imb.: force 5.9% pme mesh/force 1.204 Step Time 23120000 46240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29420e+03 2.43199e+04 1.69464e+04 1.78928e+02 2.78069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38908e+04 -1.85188e+03 -1.47877e+05 5.73807e+02 -1.34526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52591e+04 -7.92670e+04 6.53184e+05 3.04227e+02 -6.19410e+01 Constr. rmsd 3.19678e-06 DD step 23124999 vol min/aver 0.325 load imb.: force 7.6% pme mesh/force 1.239 Step Time 23125000 46250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35499e+03 2.34878e+04 1.70497e+04 1.67695e+02 2.81258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38451e+04 -2.25709e+03 -1.48759e+05 6.04480e+02 -1.36384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44231e+04 -8.19612e+04 6.53378e+05 2.99624e+02 5.16757e+02 Constr. rmsd 3.21078e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23129999 vol min/aver 0.294! load imb.: force 7.7% pme mesh/force 1.186 Step Time 23130000 46260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43628e+03 2.43125e+04 1.69529e+04 1.27075e+02 2.77245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37780e+04 -2.97707e+03 -1.47689e+05 5.65413e+02 -1.35278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54473e+04 -7.98304e+04 6.53723e+05 3.05263e+02 -1.79793e+02 Constr. rmsd 3.16881e-06 DD step 23134999 vol min/aver 0.349 load imb.: force 6.5% pme mesh/force 1.200 Step Time 23135000 46270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38083e+03 2.37097e+04 1.69635e+04 1.79084e+02 2.78670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32559e+04 -2.64472e+03 -1.49190e+05 5.90118e+02 -1.36480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52070e+04 -8.12731e+04 6.53670e+05 3.03940e+02 -1.71994e+02 Constr. rmsd 3.16453e-06 DD step 23139999 vol min/aver 0.319 load imb.: force 8.1% pme mesh/force 1.209 Step Time 23140000 46280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40992e+03 2.38225e+04 1.68841e+04 1.85720e+02 2.79603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38346e+04 -2.36997e+03 -1.48844e+05 6.26094e+02 -1.36325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48436e+04 -8.14810e+04 6.53869e+05 3.01940e+02 2.70243e+02 Constr. rmsd 3.16911e-06 DD step 23144999 vol min/aver 0.315 load imb.: force 8.4% pme mesh/force 1.219 Step Time 23145000 46290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49090e+03 2.43587e+04 1.67418e+04 1.83225e+02 2.74226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38999e+04 -1.99332e+03 -1.49391e+05 5.65785e+02 -1.36201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46770e+04 -8.15243e+04 6.54311e+05 3.01022e+02 -1.53058e+02 Constr. rmsd 3.15001e-06 DD step 23149999 vol min/aver 0.329 load imb.: force 6.7% pme mesh/force 1.222 Step Time 23150000 46300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32624e+03 2.38124e+04 1.68974e+04 1.92946e+02 2.75940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35307e+04 -2.64023e+03 -1.48275e+05 5.59635e+02 -1.35898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51359e+04 -8.07623e+04 6.53986e+05 3.03549e+02 -1.05473e+02 Constr. rmsd 3.09299e-06 DD step 23154999 vol min/aver 0.360 load imb.: force 7.0% pme mesh/force 1.231 Step Time 23155000 46310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41709e+03 2.41589e+04 1.67877e+04 1.44742e+02 2.81202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36993e+04 -2.47380e+03 -1.48171e+05 5.19071e+02 -1.35505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49990e+04 -8.05056e+04 6.54318e+05 3.02795e+02 1.43345e+02 Constr. rmsd 3.19479e-06 DD step 23159999 vol min/aver 0.348 load imb.: force 7.8% pme mesh/force 1.176 Step Time 23160000 46320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42028e+03 2.40968e+04 1.68288e+04 2.10856e+02 2.71278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34909e+04 -2.42324e+03 -1.48236e+05 5.77441e+02 -1.35303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51693e+04 -8.01335e+04 6.54317e+05 3.03733e+02 -4.80651e+02 Constr. rmsd 3.21457e-06 DD step 23164999 vol min/aver 0.349 load imb.: force 6.6% pme mesh/force 1.199 Step Time 23165000 46330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29454e+03 2.38583e+04 1.67435e+04 1.50914e+02 2.79619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37221e+04 -2.44046e+03 -1.48278e+05 5.73091e+02 -1.36024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51173e+04 -8.09070e+04 6.54822e+05 3.03446e+02 2.18197e+02 Constr. rmsd 3.30780e-06 DD step 23169999 vol min/aver 0.340 load imb.: force 4.8% pme mesh/force 1.232 Step Time 23170000 46340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27135e+03 2.36976e+04 1.66471e+04 1.57784e+02 2.73935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32295e+04 -2.44373e+03 -1.49176e+05 5.51346e+02 -1.36785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47446e+04 -8.20401e+04 6.54932e+05 3.01394e+02 -3.90093e+01 Constr. rmsd 3.18406e-06 DD step 23174999 vol min/aver 0.390 load imb.: force 5.6% pme mesh/force 1.231 Step Time 23175000 46350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34048e+03 2.39223e+04 1.69074e+04 1.62514e+02 2.81066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37676e+04 -2.86335e+03 -1.47814e+05 5.84345e+02 -1.35718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51070e+04 -8.06106e+04 6.55170e+05 3.03389e+02 -5.43897e+01 Constr. rmsd 3.19508e-06 DD step 23179999 vol min/aver 0.361 load imb.: force 8.8% pme mesh/force 1.208 Step Time 23180000 46360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33900e+03 2.37279e+04 1.70074e+04 1.50762e+02 2.86074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35126e+04 -2.27222e+03 -1.48789e+05 5.20352e+02 -1.35968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44717e+04 -8.14958e+04 6.55391e+05 2.99892e+02 9.10553e+02 Constr. rmsd 3.06663e-06 DD step 23184999 vol min/aver 0.384 load imb.: force 8.0% pme mesh/force 1.220 Step Time 23185000 46370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25898e+03 2.41840e+04 1.69286e+04 1.40417e+02 2.81936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31383e+04 -2.06215e+03 -1.49408e+05 5.71450e+02 -1.35706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49467e+04 -8.07593e+04 6.55446e+05 3.02507e+02 6.61649e+01 Constr. rmsd 3.23531e-06 DD step 23189999 vol min/aver 0.341 load imb.: force 6.8% pme mesh/force 1.231 Step Time 23190000 46380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27180e+03 2.37617e+04 1.69273e+04 1.70599e+02 2.76843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32111e+04 -1.80121e+03 -1.49687e+05 6.39779e+02 -1.36160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47537e+04 -8.14060e+04 6.55468e+05 3.01445e+02 -7.00174e+01 Constr. rmsd 3.34879e-06 DD step 23194999 vol min/aver 0.417 load imb.: force 4.5% pme mesh/force 1.220 Step Time 23195000 46390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42895e+03 2.45030e+04 1.68819e+04 1.59297e+02 2.70984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33553e+04 -1.90253e+03 -1.49355e+05 5.86039e+02 -1.35343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52191e+04 -8.01244e+04 6.55734e+05 3.04006e+02 1.24116e+01 Constr. rmsd 3.10112e-06 DD step 23199999 vol min/aver 0.363 load imb.: force 7.8% pme mesh/force 1.205 Step Time 23200000 46400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55163e+03 2.39376e+04 1.68419e+04 1.74502e+02 2.75176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33540e+04 -2.56219e+03 -1.48466e+05 5.18293e+02 -1.35607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50163e+04 -8.05904e+04 6.55864e+05 3.02890e+02 -7.34293e+02 Constr. rmsd 3.13340e-06 DD step 23204999 vol min/aver 0.333 load imb.: force 5.7% pme mesh/force 1.239 Step Time 23205000 46410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25745e+03 2.42149e+04 1.66930e+04 1.49785e+02 2.83577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32122e+04 -2.51029e+03 -1.48490e+05 5.51567e+02 -1.35510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49027e+04 -8.06069e+04 6.55941e+05 3.02265e+02 -1.81557e+02 Constr. rmsd 3.30856e-06 DD step 23209999 vol min/aver 0.345 load imb.: force 7.1% pme mesh/force 1.223 Step Time 23210000 46420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41784e+03 2.42570e+04 1.71215e+04 1.56212e+02 2.87072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34767e+04 -2.23256e+03 -1.48354e+05 5.70182e+02 -1.34670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53147e+04 -7.93548e+04 6.56293e+05 3.04533e+02 -1.39427e+02 Constr. rmsd 3.19747e-06 DD step 23214999 vol min/aver 0.337 load imb.: force 9.3% pme mesh/force 1.207 Step Time 23215000 46430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36279e+03 2.42414e+04 1.69137e+04 1.62919e+02 2.78103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35517e+04 -2.63971e+03 -1.47697e+05 5.47514e+02 -1.34879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53643e+04 -7.95149e+04 6.56249e+05 3.04806e+02 -4.25871e+02 Constr. rmsd 3.31974e-06 DD step 23219999 vol min/aver 0.350 load imb.: force 7.3% pme mesh/force 1.179 Step Time 23220000 46440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27227e+03 2.37119e+04 1.68430e+04 2.13117e+02 2.83791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32370e+04 -1.61057e+03 -1.48820e+05 5.86539e+02 -1.35203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50287e+04 -8.01744e+04 6.56350e+05 3.02959e+02 2.52456e+02 Constr. rmsd 3.19660e-06 DD step 23224999 vol min/aver 0.319 load imb.: force 9.1% pme mesh/force 1.199 Step Time 23225000 46450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29076e+03 2.37410e+04 1.70389e+04 1.67790e+02 2.78623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37384e+04 -1.66963e+03 -1.48759e+05 5.90100e+02 -1.35552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52902e+04 -8.02622e+04 6.56604e+05 3.04398e+02 4.04530e+02 Constr. rmsd 3.27870e-06 DD step 23229999 vol min/aver 0.311 load imb.: force 9.8% pme mesh/force 1.210 Step Time 23230000 46460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37837e+03 2.41522e+04 1.71109e+04 1.82276e+02 2.84646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36767e+04 -2.26161e+03 -1.48583e+05 5.36223e+02 -1.35315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48487e+04 -8.04661e+04 6.56728e+05 3.01967e+02 2.34281e+02 Constr. rmsd 3.15699e-06 DD step 23234999 vol min/aver 0.317 load imb.: force 7.1% pme mesh/force 1.196 Step Time 23235000 46470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37325e+03 2.39306e+04 1.68810e+04 1.64331e+02 2.77581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38783e+04 -1.91039e+03 -1.48265e+05 5.70596e+02 -1.35358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43161e+04 -8.10421e+04 6.56901e+05 2.99036e+02 4.08565e+02 Constr. rmsd 3.09081e-06 DD step 23239999 vol min/aver 0.363 load imb.: force 6.6% pme mesh/force 1.231 Step Time 23240000 46480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49143e+03 2.43094e+04 1.70472e+04 1.32272e+02 2.81829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37879e+04 -2.35067e+03 -1.48384e+05 5.43750e+02 -1.35181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49093e+04 -8.02712e+04 6.57052e+05 3.02301e+02 -7.96505e+01 Constr. rmsd 3.18126e-06 DD step 23244999 vol min/aver 0.401 load imb.: force 5.7% pme mesh/force 1.181 Step Time 23245000 46490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35578e+03 2.41792e+04 1.70800e+04 1.70525e+02 2.83809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35878e+04 -2.77321e+03 -1.47658e+05 5.54219e+02 -1.34841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50507e+04 -7.97904e+04 6.56999e+05 3.03080e+02 -4.09106e+02 Constr. rmsd 3.31519e-06 DD step 23249999 vol min/aver 0.313 load imb.: force 12.8% pme mesh/force 1.206 Step Time 23250000 46500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35698e+03 2.39877e+04 1.68765e+04 1.85664e+02 2.79533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36701e+04 -1.74880e+03 -1.48439e+05 6.02706e+02 -1.35053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59307e+04 -7.91227e+04 6.57209e+05 3.07924e+02 3.06322e+02 Constr. rmsd 3.13095e-06 DD step 23254999 vol min/aver 0.316 load imb.: force 6.2% pme mesh/force 1.191 Step Time 23255000 46510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46913e+03 2.42017e+04 1.69835e+04 1.60076e+02 2.78622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33470e+04 -2.04616e+03 -1.48794e+05 5.84867e+02 -1.35002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49908e+04 -8.00107e+04 6.57391e+05 3.02750e+02 -6.51234e+02 Constr. rmsd 3.06837e-06 DD step 23259999 vol min/aver 0.325 load imb.: force 7.0% pme mesh/force 1.192 Step Time 23260000 46520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44396e+03 2.40056e+04 1.70310e+04 1.58088e+02 2.75572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36532e+04 -1.91071e+03 -1.47830e+05 5.52964e+02 -1.34447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63478e+04 -7.80993e+04 6.57348e+05 3.10221e+02 1.75564e+02 Constr. rmsd 3.23095e-06 DD step 23264999 vol min/aver 0.334 load imb.: force 5.5% pme mesh/force 1.232 Step Time 23265000 46530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37404e+03 2.39992e+04 1.69021e+04 1.81344e+02 2.77357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33110e+04 -2.40470e+03 -1.48534e+05 6.09468e+02 -1.35410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53245e+04 -8.00854e+04 6.57725e+05 3.04587e+02 1.17849e+02 Constr. rmsd 3.25923e-06 DD step 23269999 vol min/aver 0.312 load imb.: force 6.7% pme mesh/force 1.224 Step Time 23270000 46540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27544e+03 2.40308e+04 1.67736e+04 2.05177e+02 2.91944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30474e+04 -3.06471e+03 -1.47774e+05 6.05177e+02 -1.35076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53138e+04 -7.97624e+04 6.57837e+05 3.04528e+02 2.59374e+01 Constr. rmsd 3.16531e-06 DD step 23274999 vol min/aver 0.319 load imb.: force 7.4% pme mesh/force 1.196 Step Time 23275000 46550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50793e+03 2.40916e+04 1.66871e+04 1.42773e+02 2.84339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32346e+04 -2.45016e+03 -1.47549e+05 5.50421e+02 -1.34410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63913e+04 -7.80188e+04 6.57934e+05 3.10460e+02 -1.55537e+02 Constr. rmsd 3.46119e-06 DD step 23279999 vol min/aver 0.322 load imb.: force 5.4% pme mesh/force 1.176 Step Time 23280000 46560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09729e+03 2.39067e+04 1.67391e+04 1.67977e+02 2.84299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32098e+04 -2.29782e+03 -1.48785e+05 5.85262e+02 -1.35954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48187e+04 -8.11348e+04 6.58233e+05 3.01802e+02 -2.81650e+02 Constr. rmsd 3.16815e-06 DD step 23284999 vol min/aver 0.391 load imb.: force 3.9% pme mesh/force 1.223 Step Time 23285000 46570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39625e+03 2.37816e+04 1.68921e+04 1.64657e+02 2.85697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30579e+04 -1.78772e+03 -1.50467e+05 5.69770e+02 -1.36651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50477e+04 -8.16038e+04 6.58616e+05 3.03063e+02 4.14739e+01 Constr. rmsd 3.14710e-06 DD step 23289999 vol min/aver 0.403 load imb.: force 5.8% pme mesh/force 1.228 Step Time 23290000 46580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43347e+03 2.37937e+04 1.65965e+04 1.42241e+02 2.73010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32812e+04 -2.25439e+03 -1.48243e+05 5.80354e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50209e+04 -8.04809e+04 6.58592e+05 3.02915e+02 -7.51046e+00 Constr. rmsd 3.16166e-06 DD step 23294999 vol min/aver 0.344 load imb.: force 8.3% pme mesh/force 1.161 Step Time 23295000 46590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27594e+03 2.42275e+04 1.66291e+04 1.94347e+02 2.84239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30612e+04 -2.27190e+03 -1.48914e+05 5.61542e+02 -1.35516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40508e+04 -8.14654e+04 6.59063e+05 2.97575e+02 7.67305e+02 Constr. rmsd 3.28949e-06 DD step 23299999 vol min/aver 0.310 load imb.: force 5.5% pme mesh/force 1.224 Step Time 23300000 46600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25322e+03 2.42879e+04 1.68191e+04 1.68987e+02 2.82121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34492e+04 -2.85813e+03 -1.47858e+05 6.04465e+02 -1.35211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45156e+04 -8.06952e+04 6.58826e+05 3.00133e+02 -5.18840e+02 Constr. rmsd 3.16716e-06 DD step 23304999 vol min/aver 0.323 load imb.: force 5.1% pme mesh/force 1.209 Step Time 23305000 46610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47332e+03 2.38249e+04 1.70546e+04 1.97290e+02 2.83304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36197e+04 -2.46470e+03 -1.48653e+05 5.40095e+02 -1.35814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58819e+04 -7.99322e+04 6.59204e+05 3.07656e+02 1.74831e+02 Constr. rmsd 3.18560e-06 DD step 23309999 vol min/aver 0.297 load imb.: force 7.9% pme mesh/force 1.184 Step Time 23310000 46620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57986e+03 2.38145e+04 1.66823e+04 1.86761e+02 2.77649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37112e+04 -1.98329e+03 -1.48143e+05 5.59165e+02 -1.35238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43437e+04 -8.08946e+04 6.59302e+05 2.99187e+02 -4.15436e+01 Constr. rmsd 2.99901e-06 DD step 23314999 vol min/aver 0.311 load imb.: force 8.0% pme mesh/force 1.218 Step Time 23315000 46630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48213e+03 2.44312e+04 1.66838e+04 1.71055e+02 2.82119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35050e+04 -2.42114e+03 -1.47909e+05 5.65495e+02 -1.34680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55384e+04 -7.91413e+04 6.59331e+05 3.05765e+02 4.47548e+01 Constr. rmsd 3.20242e-06 DD step 23319999 vol min/aver 0.292 load imb.: force 6.8% pme mesh/force 1.176 Step Time 23320000 46640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33283e+03 2.38662e+04 1.66977e+04 1.37319e+02 2.69876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34202e+04 -2.36236e+03 -1.49598e+05 5.64932e+02 -1.37083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52622e+04 -8.18209e+04 6.59621e+05 3.04244e+02 -9.65082e+01 Constr. rmsd 3.13615e-06 DD step 23324999 vol min/aver 0.309 load imb.: force 4.5% pme mesh/force 1.208 Step Time 23325000 46650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32313e+03 2.42240e+04 1.66927e+04 1.62468e+02 2.74379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36191e+04 -1.18191e+03 -1.50410e+05 5.16557e+02 -1.36549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43223e+04 -8.22265e+04 6.59886e+05 2.99069e+02 3.16521e+02 Constr. rmsd 3.17970e-06 DD step 23329999 vol min/aver 0.320 load imb.: force 5.9% pme mesh/force 1.202 Step Time 23330000 46660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18148e+03 2.42036e+04 1.68555e+04 1.73763e+02 2.91407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33746e+04 -1.88493e+03 -1.48874e+05 5.78861e+02 -1.35226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52992e+04 -7.99267e+04 6.60080e+05 3.04448e+02 2.83440e+02 Constr. rmsd 3.23160e-06 DD step 23334999 vol min/aver 0.381 load imb.: force 7.4% pme mesh/force 1.230 Step Time 23335000 46670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28835e+03 2.41198e+04 1.68699e+04 1.80961e+02 2.84888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34082e+04 -2.65155e+03 -1.47944e+05 5.89855e+02 -1.35106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58280e+04 -7.92778e+04 6.60216e+05 3.07359e+02 1.59081e+02 Constr. rmsd 3.22509e-06 DD step 23339999 vol min/aver 0.317 load imb.: force 16.8% pme mesh/force 1.040 Step Time 23340000 46680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21554e+03 2.42624e+04 1.68454e+04 1.89848e+02 2.81718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34446e+04 -1.79127e+03 -1.49317e+05 5.65944e+02 -1.35656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52726e+04 -8.03837e+04 6.60434e+05 3.04301e+02 2.02153e+02 Constr. rmsd 3.07936e-06 DD step 23344999 vol min/aver 0.320 load imb.: force 7.4% pme mesh/force 1.192 Step Time 23345000 46690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32389e+03 2.37557e+04 1.69277e+04 1.36225e+02 2.83552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35087e+04 -2.44290e+03 -1.49038e+05 5.33443e+02 -1.36477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49077e+04 -8.15690e+04 6.60730e+05 3.02292e+02 5.87245e+02 Constr. rmsd 3.09252e-06 DD step 23349999 vol min/aver 0.316 load imb.: force 6.8% pme mesh/force 1.193 Step Time 23350000 46700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32445e+03 2.37167e+04 1.68597e+04 1.34743e+02 2.83981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34477e+04 -2.60688e+03 -1.48962e+05 5.95872e+02 -1.36545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52036e+04 -8.13418e+04 6.60782e+05 3.03921e+02 3.00454e+02 Constr. rmsd 3.25256e-06 DD step 23354999 vol min/aver 0.370 load imb.: force 9.9% pme mesh/force 1.211 Step Time 23355000 46710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30494e+03 2.44948e+04 1.67418e+04 1.42768e+02 2.73116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36859e+04 -2.40708e+03 -1.48320e+05 5.36361e+02 -1.35461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55319e+04 -7.99296e+04 6.60688e+05 3.05729e+02 -3.46399e+01 Constr. rmsd 3.33426e-06 DD step 23359999 vol min/aver 0.387 load imb.: force 6.2% pme mesh/force 1.245 Step Time 23360000 46720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55767e+03 2.42038e+04 1.69837e+04 1.62878e+02 2.65262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37439e+04 -2.78719e+03 -1.48269e+05 5.27259e+02 -1.35712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47891e+04 -8.09232e+04 6.60762e+05 3.01639e+02 -9.54669e+02 Constr. rmsd 3.18060e-06 DD step 23364999 vol min/aver 0.346 load imb.: force 8.3% pme mesh/force 1.180 Step Time 23365000 46730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43641e+03 2.42038e+04 1.68050e+04 1.49457e+02 2.86404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32574e+04 -2.38208e+03 -1.48456e+05 5.95338e+02 -1.35042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54455e+04 -7.95964e+04 6.61278e+05 3.05253e+02 1.83686e+02 Constr. rmsd 3.24745e-06 DD step 23369999 vol min/aver 0.312 load imb.: force 7.4% pme mesh/force 1.196 Step Time 23370000 46740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38244e+03 2.41552e+04 1.66466e+04 1.73506e+02 2.93027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36631e+04 -2.71024e+03 -1.47865e+05 5.53373e+02 -1.35397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52304e+04 -8.01666e+04 6.61279e+05 3.04069e+02 2.30685e+02 Constr. rmsd 3.23184e-06 DD step 23374999 vol min/aver 0.365 load imb.: force 6.8% pme mesh/force 1.193 Step Time 23375000 46750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35913e+03 2.40253e+04 1.68629e+04 1.51951e+02 2.88118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35074e+04 -2.70576e+03 -1.48062e+05 6.17974e+02 -1.35377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51346e+04 -8.02426e+04 6.61514e+05 3.03542e+02 1.91099e+02 Constr. rmsd 3.23274e-06 DD step 23379999 vol min/aver 0.337 load imb.: force 6.4% pme mesh/force 1.232 Step Time 23380000 46760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35515e+03 2.38517e+04 1.68869e+04 1.62958e+02 2.87731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35489e+04 -2.16286e+03 -1.49394e+05 5.55931e+02 -1.36416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54025e+04 -8.10130e+04 6.61779e+05 3.05017e+02 2.35433e+02 Constr. rmsd 3.30638e-06 DD step 23384999 vol min/aver 0.304 load imb.: force 5.9% pme mesh/force 1.228 Step Time 23385000 46770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39362e+03 2.38776e+04 1.69264e+04 1.66404e+02 2.83773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34128e+04 -2.79150e+03 -1.48011e+05 5.66542e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51171e+04 -8.03298e+04 6.61670e+05 3.03445e+02 -4.56376e+02 Constr. rmsd 3.22933e-06 DD step 23389999 vol min/aver 0.322 load imb.: force 6.4% pme mesh/force 1.198 Step Time 23390000 46780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33359e+03 2.39445e+04 1.69761e+04 1.57268e+02 2.83817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37185e+04 -1.90961e+03 -1.49600e+05 5.78985e+02 -1.36400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48534e+04 -8.15464e+04 6.62214e+05 3.01994e+02 1.88756e+02 Constr. rmsd 3.13892e-06 DD step 23394999 vol min/aver 0.321 load imb.: force 4.8% pme mesh/force 1.219 Step Time 23395000 46790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39571e+03 2.37880e+04 1.69836e+04 1.77552e+02 2.88236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35972e+04 -1.92525e+03 -1.49328e+05 5.63875e+02 -1.36059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50347e+04 -8.10246e+04 6.62123e+05 3.02992e+02 6.96393e+02 Constr. rmsd 3.14615e-06 DD step 23399999 vol min/aver 0.346 load imb.: force 6.8% pme mesh/force 1.199 Step Time 23400000 46800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52426e+03 2.43892e+04 1.67257e+04 1.82195e+02 2.66495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36773e+04 -2.47588e+03 -1.48464e+05 5.82414e+02 -1.35549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47504e+04 -8.07983e+04 6.62545e+05 3.01426e+02 -1.88191e+02 Constr. rmsd 3.05796e-06 DD step 23404999 vol min/aver 0.348 load imb.: force 6.7% pme mesh/force 1.201 Step Time 23405000 46810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26225e+03 2.41541e+04 1.67832e+04 1.69455e+02 2.82821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32971e+04 -2.00072e+03 -1.49538e+05 5.93892e+02 -1.36045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49554e+04 -8.10891e+04 6.62606e+05 3.02555e+02 -2.61118e+02 Constr. rmsd 3.24631e-06 DD step 23409999 vol min/aver 0.318 load imb.: force 6.3% pme mesh/force 1.162 Step Time 23410000 46820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30800e+03 2.38278e+04 1.68549e+04 1.71809e+02 2.86681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33414e+04 -2.26461e+03 -1.48180e+05 6.24861e+02 -1.35132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51830e+04 -7.99487e+04 6.62596e+05 3.03808e+02 -5.56674e+02 Constr. rmsd 3.18862e-06 DD step 23414999 vol min/aver 0.359 load imb.: force 8.2% pme mesh/force 1.218 Step Time 23415000 46830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34608e+03 2.46068e+04 1.68788e+04 1.53389e+02 2.83114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35232e+04 -2.85437e+03 -1.47188e+05 5.33716e+02 -1.34216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48576e+04 -7.93585e+04 6.62757e+05 3.02017e+02 5.27663e+01 Constr. rmsd 3.15636e-06 DD step 23419999 vol min/aver 0.367 load imb.: force 30.6% pme mesh/force 1.021 Step Time 23420000 46840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46179e+03 2.43388e+04 1.70054e+04 1.19925e+02 2.75521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34835e+04 -1.93608e+03 -1.49255e+05 5.52078e+02 -1.35441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52406e+04 -8.02004e+04 6.62839e+05 3.04125e+02 -6.33129e+01 Constr. rmsd 3.13946e-06 DD step 23424999 vol min/aver 0.374 load imb.: force 6.7% pme mesh/force 1.192 Step Time 23425000 46850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29510e+03 2.42483e+04 1.69558e+04 1.63379e+02 2.83606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35776e+04 -2.14836e+03 -1.48241e+05 5.57600e+02 -1.34911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44379e+04 -8.04726e+04 6.62853e+05 2.99706e+02 2.61348e+01 Constr. rmsd 3.17877e-06 DD step 23429999 vol min/aver 0.385 load imb.: force 6.3% pme mesh/force 1.215 Step Time 23430000 46860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22283e+03 2.44024e+04 1.68064e+04 1.52245e+02 2.91506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30808e+04 -1.89965e+03 -1.48784e+05 5.85952e+02 -1.34680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51280e+04 -7.95519e+04 6.63306e+05 3.03505e+02 3.17629e+02 Constr. rmsd 3.11429e-06 DD step 23434999 vol min/aver 0.337 load imb.: force 8.6% pme mesh/force 1.241 Step Time 23435000 46870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29905e+03 2.37455e+04 1.66184e+04 1.58954e+02 2.80485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36013e+04 -1.95589e+03 -1.48437e+05 5.40545e+02 -1.35827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51644e+04 -8.06627e+04 6.63328e+05 3.03705e+02 3.93887e+01 Constr. rmsd 3.17244e-06 DD step 23439999 vol min/aver 0.361 load imb.: force 5.4% pme mesh/force 1.225 Step Time 23440000 46880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45772e+03 2.40893e+04 1.66937e+04 1.92146e+02 2.79479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38393e+04 -2.05303e+03 -1.48285e+05 5.67874e+02 -1.35381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55652e+04 -7.98162e+04 6.63454e+05 3.05912e+02 2.08606e+02 Constr. rmsd 3.13914e-06 DD step 23444999 vol min/aver 0.321 load imb.: force 6.0% pme mesh/force 1.222 Step Time 23445000 46890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21549e+03 2.35726e+04 1.67792e+04 1.46668e+02 2.70489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37569e+04 -2.07811e+03 -1.49213e+05 5.34322e+02 -1.37095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45705e+04 -8.25241e+04 6.63780e+05 3.00436e+02 -1.66176e+02 Constr. rmsd 3.19690e-06 DD step 23449999 vol min/aver 0.318 load imb.: force 7.0% pme mesh/force 1.163 Step Time 23450000 46900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32216e+03 2.43607e+04 1.66869e+04 1.80443e+02 2.77306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36149e+04 -2.19847e+03 -1.48813e+05 5.56873e+02 -1.35746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48012e+04 -8.09446e+04 6.63813e+05 3.01706e+02 1.41871e+02 Constr. rmsd 3.12677e-06 DD step 23454999 vol min/aver 0.357 load imb.: force 6.3% pme mesh/force 1.191 Step Time 23455000 46910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34745e+03 2.40271e+04 1.67558e+04 2.06221e+02 2.75495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35628e+04 -2.24754e+03 -1.48054e+05 5.73777e+02 -1.35199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45613e+04 -8.06377e+04 6.63964e+05 3.00385e+02 -2.81654e+02 Constr. rmsd 3.18685e-06 DD step 23459999 vol min/aver 0.371 load imb.: force 8.7% pme mesh/force 1.196 Step Time 23460000 46920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27953e+03 2.42404e+04 1.68265e+04 1.74672e+02 2.84554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36550e+04 -2.09562e+03 -1.48268e+05 5.69866e+02 -1.35082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55953e+04 -7.94871e+04 6.64022e+05 3.06078e+02 2.70869e+02 Constr. rmsd 3.28345e-06 DD step 23464999 vol min/aver 0.365 load imb.: force 8.8% pme mesh/force 1.161 Step Time 23465000 46930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36957e+03 2.39972e+04 1.66784e+04 1.81176e+02 2.87515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29443e+04 -2.32481e+03 -1.49653e+05 5.97319e+02 -1.36224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57497e+04 -8.04738e+04 6.64434e+05 3.06928e+02 -5.35138e+01 Constr. rmsd 3.19802e-06 DD step 23469999 vol min/aver 0.341 load imb.: force 6.2% pme mesh/force 1.195 Step Time 23470000 46940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25039e+03 2.39173e+04 1.67755e+04 1.63229e+02 2.88233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31188e+04 -1.94134e+03 -1.49478e+05 6.16838e+02 -1.35933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54414e+04 -8.04914e+04 6.64504e+05 3.05231e+02 -1.75908e+01 Constr. rmsd 3.06264e-06 DD step 23474999 vol min/aver 0.444 load imb.: force 29.4% pme mesh/force 1.004 Step Time 23475000 46950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43814e+03 2.42205e+04 1.69979e+04 1.74718e+02 2.80997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31312e+04 -2.15051e+03 -1.48157e+05 5.70974e+02 -1.34227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52557e+04 -7.89711e+04 6.64637e+05 3.04208e+02 -1.31400e+02 Constr. rmsd 3.17489e-06 DD step 23479999 vol min/aver 0.383 load imb.: force 8.2% pme mesh/force 1.226 Step Time 23480000 46960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24177e+03 2.41965e+04 1.68459e+04 1.53609e+02 2.82086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33195e+04 -2.38323e+03 -1.48958e+05 5.34007e+02 -1.35868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56450e+04 -8.02230e+04 6.64757e+05 3.06352e+02 -1.71472e+01 Constr. rmsd 3.23707e-06 DD step 23484999 vol min/aver 0.378 load imb.: force 6.1% pme mesh/force 1.196 Step Time 23485000 46970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49115e+03 2.37165e+04 1.67591e+04 1.93111e+02 2.82940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33079e+04 -1.70051e+03 -1.49756e+05 5.83258e+02 -1.36192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43060e+04 -8.18855e+04 6.64961e+05 2.98980e+02 -4.91155e+01 Constr. rmsd 3.10140e-06 DD step 23489999 vol min/aver 0.399 load imb.: force 5.6% pme mesh/force 1.232 Step Time 23490000 46980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40583e+03 2.41756e+04 1.66625e+04 1.47717e+02 2.80608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36101e+04 -1.90118e+03 -1.48486e+05 5.72547e+02 -1.35227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50474e+04 -8.01797e+04 6.65045e+05 3.03061e+02 -2.26233e+02 Constr. rmsd 3.14715e-06 DD step 23494999 vol min/aver 0.342 load imb.: force 4.8% pme mesh/force 1.190 Step Time 23495000 46990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53238e+03 2.39520e+04 1.67298e+04 1.60028e+02 2.77274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38083e+04 -2.14884e+03 -1.48627e+05 5.83088e+02 -1.35854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52895e+04 -8.05648e+04 6.65412e+05 3.04395e+02 -2.76008e+02 Constr. rmsd 3.10320e-06 DD step 23499999 vol min/aver 0.456 load imb.: force 6.9% pme mesh/force 1.207 Step Time 23500000 47000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46090e+03 2.37377e+04 1.67709e+04 1.58581e+02 2.77575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32450e+04 -2.32775e+03 -1.48682e+05 5.74099e+02 -1.35776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49868e+04 -8.07896e+04 6.65521e+05 3.02728e+02 1.55354e+02 Constr. rmsd 3.29781e-06 DD step 23504999 vol min/aver 0.407 load imb.: force 6.0% pme mesh/force 1.235 Step Time 23505000 47010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46349e+03 2.38986e+04 1.67710e+04 1.88946e+02 2.69033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31984e+04 -1.97793e+03 -1.48939e+05 5.70666e+02 -1.35532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52760e+04 -8.02563e+04 6.65533e+05 3.04320e+02 -3.16158e+02 Constr. rmsd 3.24878e-06 DD step 23509999 vol min/aver 0.373 load imb.: force 8.5% pme mesh/force 1.216 Step Time 23510000 47020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50719e+03 2.39181e+04 1.68862e+04 1.78953e+02 2.83839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35105e+04 -2.26076e+03 -1.49060e+05 5.84558e+02 -1.35918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54669e+04 -8.04509e+04 6.65804e+05 3.05371e+02 -3.39021e+01 Constr. rmsd 3.22235e-06 DD step 23514999 vol min/aver 0.333 load imb.: force 5.9% pme mesh/force 1.190 Step Time 23515000 47030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22861e+03 2.39349e+04 1.67335e+04 1.82408e+02 2.85961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32531e+04 -2.55791e+03 -1.48712e+05 5.68481e+02 -1.36015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44849e+04 -8.15301e+04 6.65989e+05 2.99965e+02 -2.19950e+02 Constr. rmsd 3.30950e-06 DD step 23519999 vol min/aver 0.312 load imb.: force 4.9% pme mesh/force 1.183 Step Time 23520000 47040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40013e+03 2.39094e+04 1.65564e+04 1.62036e+02 2.75912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28417e+04 -3.13854e+03 -1.48351e+05 5.92668e+02 -1.35952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48411e+04 -8.11107e+04 6.66310e+05 3.01926e+02 -3.33017e+02 Constr. rmsd 3.15136e-06 DD step 23524999 vol min/aver 0.322 load imb.: force 6.2% pme mesh/force 1.199 Step Time 23525000 47050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40959e+03 2.40558e+04 1.65821e+04 1.70036e+02 2.78786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34022e+04 -2.26066e+03 -1.48833e+05 5.81097e+02 -1.35910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52982e+04 -8.06115e+04 6.66263e+05 3.04442e+02 2.30154e+02 Constr. rmsd 3.34096e-06 DD step 23529999 vol min/aver 0.332 load imb.: force 7.3% pme mesh/force 1.149 Step Time 23530000 47060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37384e+03 2.42346e+04 1.67510e+04 1.71615e+02 2.82828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34750e+04 -2.46190e+03 -1.48393e+05 5.47616e+02 -1.35423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52868e+04 -8.01361e+04 6.66518e+05 3.04379e+02 -2.68019e+02 Constr. rmsd 3.28834e-06 DD step 23534999 vol min/aver 0.327 load imb.: force 6.6% pme mesh/force 1.207 Step Time 23535000 47070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44210e+03 2.37433e+04 1.67022e+04 1.66608e+02 2.75983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35667e+04 -2.23389e+03 -1.49314e+05 5.79701e+02 -1.36721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50185e+04 -8.17023e+04 6.66750e+05 3.02903e+02 1.33517e+02 Constr. rmsd 3.16957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23539999 vol min/aver 0.299! load imb.: force 9.3% pme mesh/force 1.191 Step Time 23540000 47080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56996e+03 2.49781e+04 1.67490e+04 1.57953e+02 2.73861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37239e+04 -2.62690e+03 -1.48275e+05 5.48688e+02 -1.34883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49690e+04 -7.99143e+04 6.67053e+05 3.02630e+02 6.73477e+01 Constr. rmsd 3.08502e-06 DD step 23544999 vol min/aver 0.303 load imb.: force 9.0% pme mesh/force 1.181 Step Time 23545000 47090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34345e+03 2.37436e+04 1.66759e+04 1.37927e+02 2.83084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32505e+04 -1.72184e+03 -1.49787e+05 5.80828e+02 -1.36447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46459e+04 -8.18009e+04 6.66836e+05 3.00851e+02 3.55001e+02 Constr. rmsd 3.19069e-06 DD step 23549999 vol min/aver 0.309 load imb.: force 7.7% pme mesh/force 1.181 Step Time 23550000 47100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41854e+03 2.39558e+04 1.69612e+04 1.83430e+02 2.76378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34974e+04 -2.23880e+03 -1.49372e+05 5.93025e+02 -1.36233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52767e+04 -8.09559e+04 6.67045e+05 3.04324e+02 -1.67496e+02 Constr. rmsd 3.22148e-06 DD step 23554999 vol min/aver 0.306 load imb.: force 9.1% pme mesh/force 1.211 Step Time 23555000 47110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35415e+03 2.42078e+04 1.69624e+04 1.72964e+02 2.86623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32201e+04 -1.80435e+03 -1.49506e+05 5.94085e+02 -1.35372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58292e+04 -7.95432e+04 6.67152e+05 3.07365e+02 1.50737e+02 Constr. rmsd 3.31481e-06 DD step 23559999 vol min/aver 0.353 load imb.: force 6.9% pme mesh/force 1.218 Step Time 23560000 47120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31567e+03 2.37334e+04 1.68268e+04 1.66692e+02 2.76891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35010e+04 -2.02927e+03 -1.49089e+05 5.68635e+02 -1.36240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52119e+04 -8.10277e+04 6.67278e+05 3.03967e+02 -1.51755e+02 Constr. rmsd 3.16021e-06 DD step 23564999 vol min/aver 0.405 load imb.: force 5.2% pme mesh/force 1.175 Step Time 23565000 47130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36662e+03 2.40884e+04 1.68195e+04 1.81260e+02 2.78914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34554e+04 -2.36221e+03 -1.48814e+05 5.80004e+02 -1.35807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51317e+04 -8.06751e+04 6.67484e+05 3.03525e+02 -4.07820e+01 Constr. rmsd 3.17072e-06 DD step 23569999 vol min/aver 0.352 load imb.: force 5.6% pme mesh/force 1.199 Step Time 23570000 47140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41329e+03 2.43404e+04 1.65839e+04 1.76992e+02 2.81453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32950e+04 -2.60000e+03 -1.47867e+05 5.97348e+02 -1.34836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52210e+04 -7.96150e+04 6.67530e+05 3.04017e+02 -2.44505e+01 Constr. rmsd 3.16767e-06 DD step 23574999 vol min/aver 0.350 load imb.: force 4.8% pme mesh/force 1.233 Step Time 23575000 47150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44880e+03 2.39174e+04 1.66554e+04 1.76938e+02 2.78807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34471e+04 -2.39482e+03 -1.49304e+05 5.92140e+02 -1.36567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46559e+04 -8.19113e+04 6.67756e+05 3.00906e+02 -3.02052e+02 Constr. rmsd 3.16608e-06 DD step 23579999 vol min/aver 0.310 load imb.: force 6.3% pme mesh/force 1.194 Step Time 23580000 47160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26359e+03 2.40852e+04 1.68463e+04 2.17755e+02 2.83148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35227e+04 -2.16010e+03 -1.49367e+05 5.53541e+02 -1.36252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38472e+04 -8.24046e+04 6.68173e+05 2.96454e+02 2.34509e+02 Constr. rmsd 3.11239e-06 DD step 23584999 vol min/aver 0.295 load imb.: force 26.4% pme mesh/force 1.057 Step Time 23585000 47170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24250e+03 2.41040e+04 1.68003e+04 1.81537e+02 2.85547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36415e+04 -2.49694e+03 -1.48402e+05 5.62050e+02 -1.35795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46269e+04 -8.11682e+04 6.68273e+05 3.00746e+02 4.27183e+02 Constr. rmsd 3.22342e-06 DD step 23589999 vol min/aver 0.350 load imb.: force 9.4% pme mesh/force 1.206 Step Time 23590000 47180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33258e+03 2.36311e+04 1.67702e+04 1.57277e+02 2.73819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35303e+04 -1.95892e+03 -1.49749e+05 5.88026e+02 -1.37021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47528e+04 -8.22677e+04 6.68533e+05 3.01439e+02 3.48279e+02 Constr. rmsd 3.09465e-06 DD step 23594999 vol min/aver 0.368 load imb.: force 6.4% pme mesh/force 1.211 Step Time 23595000 47190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51483e+03 2.38462e+04 1.68859e+04 1.59160e+02 2.75265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34137e+04 -2.07327e+03 -1.48638e+05 5.97396e+02 -1.35368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48783e+04 -8.04902e+04 6.68221e+05 3.02130e+02 -6.93994e+02 Constr. rmsd 3.20100e-06 DD step 23599999 vol min/aver 0.374 load imb.: force 9.5% pme mesh/force 1.220 Step Time 23600000 47200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32148e+03 2.36427e+04 1.67089e+04 1.44684e+02 2.92446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35029e+04 -1.65298e+03 -1.48798e+05 5.73587e+02 -1.35638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49923e+04 -8.06461e+04 6.68522e+05 3.02758e+02 8.23910e+02 Constr. rmsd 3.20205e-06 DD step 23604999 vol min/aver 0.357 load imb.: force 7.2% pme mesh/force 1.234 Step Time 23605000 47210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32246e+03 2.42860e+04 1.68254e+04 1.80048e+02 2.81815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35108e+04 -2.66156e+03 -1.48670e+05 5.96307e+02 -1.35814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46672e+04 -8.11469e+04 6.68714e+05 3.00969e+02 6.19811e+01 Constr. rmsd 3.05505e-06 DD step 23609999 vol min/aver 0.323 load imb.: force 6.8% pme mesh/force 1.229 Step Time 23610000 47220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45620e+03 2.40975e+04 1.69412e+04 1.91291e+02 2.89554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32298e+04 -2.12961e+03 -1.48831e+05 5.49570e+02 -1.35059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50883e+04 -7.99707e+04 6.68727e+05 3.03287e+02 -1.19982e+02 Constr. rmsd 3.28739e-06 DD step 23614999 vol min/aver 0.375 load imb.: force 6.0% pme mesh/force 1.198 Step Time 23615000 47230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24614e+03 2.40498e+04 1.67790e+04 1.98119e+02 2.72521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33828e+04 -2.31984e+03 -1.48591e+05 5.55986e+02 -1.35739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56119e+04 -8.01272e+04 6.68667e+05 3.06169e+02 -4.51309e+01 Constr. rmsd 3.10387e-06 DD step 23619999 vol min/aver 0.387 load imb.: force 5.7% pme mesh/force 1.223 Step Time 23620000 47240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33795e+03 2.41382e+04 1.67855e+04 1.58834e+02 2.68025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31654e+04 -2.61566e+03 -1.47855e+05 5.60984e+02 -1.34974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49264e+04 -8.00476e+04 6.69085e+05 3.02395e+02 4.02865e+01 Constr. rmsd 3.21440e-06 DD step 23624999 vol min/aver 0.343 load imb.: force 14.8% pme mesh/force 1.255 Step Time 23625000 47250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45339e+03 2.45316e+04 1.68065e+04 1.52975e+02 2.79155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30569e+04 -2.71189e+03 -1.48011e+05 5.92826e+02 -1.34451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47124e+04 -7.97385e+04 6.69208e+05 3.01217e+02 1.16779e+02 Constr. rmsd 3.16604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23629999 vol min/aver 0.323! load imb.: force 6.9% pme mesh/force 1.208 Step Time 23630000 47260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29079e+03 2.38268e+04 1.68561e+04 2.07486e+02 2.94725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30044e+04 -1.96047e+03 -1.49273e+05 5.99377e+02 -1.35510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45475e+04 -8.09627e+04 6.69394e+05 3.00309e+02 3.57624e+02 Constr. rmsd 3.11863e-06 DD step 23634999 vol min/aver 0.343 load imb.: force 9.6% pme mesh/force 1.207 Step Time 23635000 47270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39930e+03 2.39651e+04 1.69582e+04 1.68143e+02 2.89734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33643e+04 -2.59922e+03 -1.48397e+05 5.94887e+02 -1.35378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51436e+04 -8.02342e+04 6.69597e+05 3.03591e+02 1.10545e+02 Constr. rmsd 3.06478e-06 DD step 23639999 vol min/aver 0.348 load imb.: force 23.1% pme mesh/force 1.085 Step Time 23640000 47280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40077e+03 2.39743e+04 1.69860e+04 1.55777e+02 2.92567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32162e+04 -2.62696e+03 -1.48704e+05 6.24316e+02 -1.35481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50119e+04 -8.04688e+04 6.69766e+05 3.02866e+02 1.21863e+01 Constr. rmsd 3.09520e-06 DD step 23644999 vol min/aver 0.375 load imb.: force 6.5% pme mesh/force 1.195 Step Time 23645000 47290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27209e+03 2.38247e+04 1.69840e+04 1.70801e+02 2.90561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35065e+04 -1.83232e+03 -1.49357e+05 5.74418e+02 -1.35964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52261e+04 -8.07380e+04 6.70047e+05 3.04045e+02 2.82111e+02 Constr. rmsd 3.09780e-06 DD step 23649999 vol min/aver 0.336 load imb.: force 5.7% pme mesh/force 1.192 Step Time 23650000 47300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45665e+03 2.35636e+04 1.67836e+04 1.67067e+02 2.86925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36252e+04 -2.13196e+03 -1.49437e+05 5.68157e+02 -1.36786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42967e+04 -8.24895e+04 6.70335e+05 2.98929e+02 4.92358e+02 Constr. rmsd 3.10722e-06 DD step 23654999 vol min/aver 0.308 load imb.: force 7.1% pme mesh/force 1.225 Step Time 23655000 47310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16264e+03 2.39761e+04 1.67658e+04 1.63484e+02 2.87599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37323e+04 -2.61559e+03 -1.48315e+05 5.99055e+02 -1.36120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58326e+04 -8.02874e+04 6.70376e+05 3.07384e+02 3.28190e+02 Constr. rmsd 3.36470e-06 DD step 23659999 vol min/aver 0.335 load imb.: force 6.3% pme mesh/force 1.231 Step Time 23660000 47320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45876e+03 2.38902e+04 1.67380e+04 1.74694e+02 2.82568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38297e+04 -2.01731e+03 -1.48774e+05 5.91109e+02 -1.35943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57325e+04 -8.02104e+04 6.70440e+05 3.06833e+02 4.71284e+02 Constr. rmsd 3.15924e-06 DD step 23664999 vol min/aver 0.315 load imb.: force 7.4% pme mesh/force 1.215 Step Time 23665000 47330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41724e+03 2.42818e+04 1.69067e+04 1.87155e+02 2.75387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36092e+04 -1.83515e+03 -1.49164e+05 5.68659e+02 -1.35493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51587e+04 -8.03339e+04 6.70310e+05 3.03674e+02 -6.66939e+02 Constr. rmsd 3.17907e-06 DD step 23669999 vol min/aver 0.398 load imb.: force 10.9% pme mesh/force 1.207 Step Time 23670000 47340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40536e+03 2.42531e+04 1.69941e+04 1.61451e+02 2.83252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36945e+04 -2.05610e+03 -1.49268e+05 5.58053e+02 -1.35814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52699e+04 -8.05444e+04 6.70739e+05 3.04286e+02 -4.54618e+01 Constr. rmsd 3.03726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23674999 vol min/aver 0.295! load imb.: force 5.8% pme mesh/force 1.232 Step Time 23675000 47350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31842e+03 2.40936e+04 1.68672e+04 1.66802e+02 2.73433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36674e+04 -2.68431e+03 -1.48566e+05 5.52040e+02 -1.36185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49003e+04 -8.12850e+04 6.70830e+05 3.02252e+02 -3.69635e+02 Constr. rmsd 3.23047e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23679999 vol min/aver 0.343! load imb.: force 11.5% pme mesh/force 1.182 Step Time 23680000 47360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32597e+03 2.37191e+04 1.70343e+04 1.86247e+02 2.81505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33801e+04 -1.83088e+03 -1.49272e+05 5.91718e+02 -1.35811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45878e+04 -8.12233e+04 6.70858e+05 3.00531e+02 1.13324e+02 Constr. rmsd 3.09327e-06 DD step 23684999 vol min/aver 0.348 load imb.: force 6.6% pme mesh/force 1.213 Step Time 23685000 47370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34288e+03 2.37206e+04 1.68248e+04 1.52906e+02 2.80007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34807e+04 -2.11732e+03 -1.50274e+05 5.36247e+02 -1.37495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47491e+04 -8.27458e+04 6.71462e+05 3.01419e+02 3.41409e+01 Constr. rmsd 2.96988e-06 DD step 23689999 vol min/aver 0.326 load imb.: force 8.6% pme mesh/force 1.209 Step Time 23690000 47380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13777e+03 2.38690e+04 1.67004e+04 1.74167e+02 2.83221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30407e+04 -2.02432e+03 -1.49919e+05 5.52302e+02 -1.36718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51284e+04 -8.15895e+04 6.71454e+05 3.03507e+02 3.34227e+02 Constr. rmsd 3.12050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23694999 vol min/aver 0.337! load imb.: force 28.0% pme mesh/force 1.042 Step Time 23695000 47390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28768e+03 2.40376e+04 1.68963e+04 1.43622e+02 2.77561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34850e+04 -2.43709e+03 -1.48966e+05 6.06290e+02 -1.36141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49599e+04 -8.11812e+04 6.71443e+05 3.02580e+02 3.80464e+01 Constr. rmsd 3.18464e-06 DD step 23699999 vol min/aver 0.402 load imb.: force 4.9% pme mesh/force 1.223 Step Time 23700000 47400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24523e+03 2.42456e+04 1.66970e+04 1.82279e+02 2.71889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34896e+04 -2.38058e+03 -1.48370e+05 5.79244e+02 -1.35572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53681e+04 -8.02042e+04 6.71545e+05 3.04827e+02 1.28844e+02 Constr. rmsd 3.22071e-06 DD step 23704999 vol min/aver 0.400 load imb.: force 6.5% pme mesh/force 1.191 Step Time 23705000 47410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41644e+03 2.41292e+04 1.66500e+04 1.54315e+02 2.80977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35118e+04 -2.92154e+03 -1.47730e+05 5.29404e+02 -1.35474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57932e+04 -7.96808e+04 6.71956e+05 3.07167e+02 -3.87881e+02 Constr. rmsd 3.21710e-06 DD step 23709999 vol min/aver 0.409 load imb.: force 6.3% pme mesh/force 1.191 Step Time 23710000 47420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32757e+03 2.42470e+04 1.68925e+04 1.80191e+02 2.87185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35172e+04 -2.20861e+03 -1.48954e+05 5.69420e+02 -1.35591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52406e+04 -8.03505e+04 6.72088e+05 3.04125e+02 3.98490e+02 Constr. rmsd 3.30668e-06 DD step 23714999 vol min/aver 0.382 load imb.: force 6.5% pme mesh/force 1.203 Step Time 23715000 47430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27300e+03 2.39505e+04 1.66527e+04 1.29416e+02 2.82251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29158e+04 -2.07654e+03 -1.48856e+05 5.83161e+02 -1.35437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52665e+04 -8.01705e+04 6.72222e+05 3.04268e+02 4.51716e+01 Constr. rmsd 3.18095e-06 DD step 23719999 vol min/aver 0.390 load imb.: force 6.7% pme mesh/force 1.240 Step Time 23720000 47440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32363e+03 2.36537e+04 1.68279e+04 1.33736e+02 2.88641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34243e+04 -2.50497e+03 -1.48170e+05 5.63231e+02 -1.35710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55475e+04 -8.01627e+04 6.72277e+05 3.05815e+02 -3.12811e+01 Constr. rmsd 3.11818e-06 DD step 23724999 vol min/aver 0.405 load imb.: force 5.9% pme mesh/force 1.223 Step Time 23725000 47450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19867e+03 2.41342e+04 1.67624e+04 1.70950e+02 2.76580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34746e+04 -2.57112e+03 -1.48609e+05 5.40235e+02 -1.36082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47460e+04 -8.13364e+04 6.72565e+05 3.01402e+02 -2.96052e+02 Constr. rmsd 3.23763e-06 DD step 23729999 vol min/aver 0.385 load imb.: force 7.4% pme mesh/force 1.207 Step Time 23730000 47460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32646e+03 2.39142e+04 1.67523e+04 1.71778e+02 2.84620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31657e+04 -2.75191e+03 -1.48719e+05 5.71311e+02 -1.36054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50247e+04 -8.10295e+04 6.72787e+05 3.02937e+02 -4.23330e+02 Constr. rmsd 3.07944e-06 DD step 23734999 vol min/aver 0.397 load imb.: force 14.1% pme mesh/force 1.175 Step Time 23735000 47470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47291e+03 2.37385e+04 1.68158e+04 1.87816e+02 2.89691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33054e+04 -2.26402e+03 -1.49285e+05 5.33449e+02 -1.36209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55669e+04 -8.06422e+04 6.72976e+05 3.05922e+02 3.63093e+02 Constr. rmsd 3.19890e-06 DD step 23739999 vol min/aver 0.350 load imb.: force 5.9% pme mesh/force 1.251 Step Time 23740000 47480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30351e+03 2.42697e+04 1.68244e+04 1.73146e+02 2.79071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36745e+04 -2.03422e+03 -1.48970e+05 5.76380e+02 -1.35741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46013e+04 -8.11395e+04 6.73069e+05 3.00605e+02 1.61081e+02 Constr. rmsd 3.15891e-06 DD step 23744999 vol min/aver 0.346 load imb.: force 7.0% pme mesh/force 1.193 Step Time 23745000 47490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29716e+03 2.42062e+04 1.67780e+04 2.02906e+02 2.76609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33864e+04 -2.09104e+03 -1.48980e+05 5.70583e+02 -1.35637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46556e+04 -8.09811e+04 6.73332e+05 3.00904e+02 1.06969e+02 Constr. rmsd 3.05685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23749999 vol min/aver 0.304! load imb.: force 10.4% pme mesh/force 1.179 Step Time 23750000 47500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50655e+03 2.37175e+04 1.68583e+04 1.94452e+02 2.83466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36471e+04 -2.06379e+03 -1.49592e+05 5.63701e+02 -1.36628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44489e+04 -8.21786e+04 6.73448e+05 2.99766e+02 6.30716e+01 Constr. rmsd 3.10293e-06 DD step 23754999 vol min/aver 0.355 load imb.: force 7.0% pme mesh/force 1.220 Step Time 23755000 47510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41554e+03 2.41399e+04 1.67113e+04 1.95961e+02 2.73114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33351e+04 -2.71853e+03 -1.48331e+05 5.75689e+02 -1.35615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50529e+04 -8.05626e+04 6.73569e+05 3.03092e+02 -5.60087e+01 Constr. rmsd 3.22089e-06 DD step 23759999 vol min/aver 0.368 load imb.: force 6.7% pme mesh/force 1.202 Step Time 23760000 47520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19663e+03 2.38854e+04 1.68308e+04 1.81855e+02 2.92140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31075e+04 -2.46405e+03 -1.49518e+05 5.68441e+02 -1.36505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50608e+04 -8.14443e+04 6.73894e+05 3.03135e+02 1.31326e+01 Constr. rmsd 3.08329e-06 DD step 23764999 vol min/aver 0.473 load imb.: force 4.1% pme mesh/force 1.240 Step Time 23765000 47530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38900e+03 2.39948e+04 1.65957e+04 1.66874e+02 2.76752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33968e+04 -1.99260e+03 -1.49601e+05 5.73397e+02 -1.36503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47304e+04 -8.17731e+04 6.73934e+05 3.01316e+02 -5.98906e+01 Constr. rmsd 3.18523e-06 DD step 23769999 vol min/aver 0.475 load imb.: force 4.8% pme mesh/force 1.212 Step Time 23770000 47540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33212e+03 2.44188e+04 1.69719e+04 1.62701e+02 2.73551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33923e+04 -2.15589e+03 -1.48452e+05 5.73411e+02 -1.34806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55714e+04 -7.92343e+04 6.74060e+05 3.05946e+02 2.11031e+02 Constr. rmsd 3.19903e-06 DD step 23774999 vol min/aver 0.489 load imb.: force 6.3% pme mesh/force 1.226 Step Time 23775000 47550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49724e+03 2.36879e+04 1.66088e+04 1.78755e+02 2.82108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29389e+04 -2.21090e+03 -1.49468e+05 5.83499e+02 -1.36241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43634e+04 -8.18772e+04 6.74359e+05 2.99296e+02 -1.93379e+02 Constr. rmsd 3.20651e-06 DD step 23779999 vol min/aver 0.408 load imb.: force 5.0% pme mesh/force 1.252 Step Time 23780000 47560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72193e+03 2.37379e+04 1.66397e+04 1.70053e+02 2.73749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32446e+04 -2.64651e+03 -1.48765e+05 5.86829e+02 -1.36062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51669e+04 -8.08949e+04 6.74396e+05 3.03719e+02 -1.74928e+02 Constr. rmsd 3.25418e-06 DD step 23784999 vol min/aver 0.358 load imb.: force 4.9% pme mesh/force 1.249 Step Time 23785000 47570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39127e+03 2.42615e+04 1.69222e+04 1.70610e+02 2.86945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30531e+04 -2.61888e+03 -1.48878e+05 5.38468e+02 -1.35397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52854e+04 -8.01115e+04 6.74644e+05 3.04372e+02 -8.85678e+01 Constr. rmsd 3.16873e-06 DD step 23789999 vol min/aver 0.343 load imb.: force 6.8% pme mesh/force 1.245 Step Time 23790000 47580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24195e+03 2.40061e+04 1.67374e+04 1.66096e+02 2.80044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30494e+04 -2.39506e+03 -1.49424e+05 5.94838e+02 -1.36322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51273e+04 -8.11942e+04 6.74770e+05 3.03501e+02 1.29628e+02 Constr. rmsd 3.21459e-06 DD step 23794999 vol min/aver 0.348 load imb.: force 6.3% pme mesh/force 1.223 Step Time 23795000 47590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38344e+03 2.40293e+04 1.66143e+04 2.31950e+02 2.85556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31852e+04 -1.92781e+03 -1.49751e+05 5.41000e+02 -1.36209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46877e+04 -8.15210e+04 6.74826e+05 3.01081e+02 3.22026e+02 Constr. rmsd 3.12212e-06 DD step 23799999 vol min/aver 0.354 load imb.: force 4.9% pme mesh/force 1.254 Step Time 23800000 47600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30755e+03 2.43362e+04 1.69095e+04 1.94187e+02 2.93049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35131e+04 -2.51586e+03 -1.48569e+05 5.52004e+02 -1.35368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55842e+04 -7.97841e+04 6.75118e+05 3.06017e+02 3.04662e+02 Constr. rmsd 3.09138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23804999 vol min/aver 0.311! load imb.: force 6.6% pme mesh/force 1.216 Step Time 23805000 47610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33316e+03 2.40118e+04 1.69342e+04 2.01364e+02 2.85021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38890e+04 -2.22901e+03 -1.48782e+05 5.49055e+02 -1.36021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50137e+04 -8.10071e+04 6.75194e+05 3.02876e+02 -1.41338e+02 Constr. rmsd 3.14802e-06 DD step 23809999 vol min/aver 0.411 load imb.: force 6.0% pme mesh/force 1.241 Step Time 23810000 47620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30740e+03 2.39970e+04 1.69303e+04 2.00473e+02 2.87235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31001e+04 -2.86023e+03 -1.47992e+05 5.54570e+02 -1.35091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49154e+04 -8.01752e+04 6.75311e+05 3.02335e+02 -4.27899e+01 Constr. rmsd 3.18353e-06 DD step 23814999 vol min/aver 0.378 load imb.: force 5.7% pme mesh/force 1.193 Step Time 23815000 47630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39507e+03 2.41169e+04 1.71360e+04 1.39566e+02 2.84909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35245e+04 -2.13346e+03 -1.49347e+05 5.82629e+02 -1.35786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52064e+04 -8.05794e+04 6.75685e+05 3.03937e+02 1.26578e+02 Constr. rmsd 3.07412e-06 DD step 23819999 vol min/aver 0.356 load imb.: force 5.4% pme mesh/force 1.206 Step Time 23820000 47640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34977e+03 2.41883e+04 1.69853e+04 1.80928e+02 2.84244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36470e+04 -2.01309e+03 -1.48505e+05 5.84523e+02 -1.35033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51801e+04 -7.98534e+04 6.75960e+05 3.03792e+02 8.36126e+02 Constr. rmsd 3.27543e-06 DD step 23824999 vol min/aver 0.399 load imb.: force 5.4% pme mesh/force 1.226 Step Time 23825000 47650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34179e+03 2.43218e+04 1.70624e+04 2.28528e+02 2.78225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36984e+04 -2.22646e+03 -1.48143e+05 6.11670e+02 -1.34720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46452e+04 -8.00746e+04 6.75956e+05 3.00847e+02 2.24393e+02 Constr. rmsd 3.13606e-06 DD step 23829999 vol min/aver 0.349 load imb.: force 6.2% pme mesh/force 1.174 Step Time 23830000 47660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35737e+03 2.41810e+04 1.68821e+04 1.72165e+02 2.84412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33607e+04 -3.13695e+03 -1.47736e+05 5.84897e+02 -1.35212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48572e+04 -8.03547e+04 6.76013e+05 3.02014e+02 -2.63456e+02 Constr. rmsd 3.21489e-06 DD step 23834999 vol min/aver 0.369 load imb.: force 5.0% pme mesh/force 1.235 Step Time 23835000 47670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41084e+03 2.38960e+04 1.68575e+04 1.23122e+02 2.81274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35889e+04 -2.63627e+03 -1.48365e+05 5.61918e+02 -1.35928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50627e+04 -8.08654e+04 6.76201e+05 3.03145e+02 5.68278e-01 Constr. rmsd 3.29676e-06 DD step 23839999 vol min/aver 0.351 load imb.: force 4.9% pme mesh/force 1.219 Step Time 23840000 47680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56909e+03 2.41674e+04 1.69914e+04 2.09173e+02 2.79209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34877e+04 -2.59152e+03 -1.47534e+05 5.88250e+02 -1.34295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55550e+04 -7.87404e+04 6.76259e+05 3.05856e+02 -4.68518e+02 Constr. rmsd 3.37745e-06 DD step 23844999 vol min/aver 0.329 load imb.: force 7.9% pme mesh/force 1.212 Step Time 23845000 47690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30721e+03 2.40095e+04 1.69912e+04 1.75707e+02 2.77121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35311e+04 -2.34380e+03 -1.48455e+05 5.54994e+02 -1.35520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44494e+04 -8.10707e+04 6.76350e+05 2.99769e+02 -4.45160e+02 Constr. rmsd 3.18593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23849999 vol min/aver 0.371! load imb.: force 6.6% pme mesh/force 1.158 Step Time 23850000 47700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31662e+03 2.45028e+04 1.67981e+04 1.46166e+02 2.70475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33045e+04 -2.01466e+03 -1.49520e+05 5.29776e+02 -1.35841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43303e+04 -8.15102e+04 6.76621e+05 2.99113e+02 -3.47758e+02 Constr. rmsd 3.13903e-06 DD step 23854999 vol min/aver 0.304 load imb.: force 6.2% pme mesh/force 1.229 Step Time 23855000 47710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41358e+03 2.41188e+04 1.69544e+04 1.59577e+02 2.76761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34099e+04 -1.51066e+03 -1.49932e+05 5.65220e+02 -1.35873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56611e+04 -8.02120e+04 6.76745e+05 3.06440e+02 4.27996e+02 Constr. rmsd 3.19166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23859999 vol min/aver 0.288! load imb.: force 8.0% pme mesh/force 1.188 Step Time 23860000 47720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54730e+03 2.41223e+04 1.70361e+04 2.02376e+02 2.82328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34242e+04 -2.12380e+03 -1.48823e+05 5.48635e+02 -1.35091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51172e+04 -7.99739e+04 6.77009e+05 3.03446e+02 -3.51706e+02 Constr. rmsd 3.14567e-06 DD step 23864999 vol min/aver 0.346 load imb.: force 7.3% pme mesh/force 1.176 Step Time 23865000 47730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24145e+03 2.38685e+04 1.70506e+04 2.16189e+02 2.79749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35334e+04 -2.83209e+03 -1.48567e+05 5.79586e+02 -1.36179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48611e+04 -8.13175e+04 6.77165e+05 3.02036e+02 -6.11625e+01 Constr. rmsd 3.10514e-06 DD step 23869999 vol min/aver 0.330 load imb.: force 6.2% pme mesh/force 1.213 Step Time 23870000 47740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44916e+03 2.36980e+04 1.69677e+04 1.99827e+02 2.75063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34043e+04 -2.51840e+03 -1.49030e+05 5.39430e+02 -1.36348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48093e+04 -8.15382e+04 6.77562e+05 3.01751e+02 -3.69285e+02 Constr. rmsd 3.12849e-06 DD step 23874999 vol min/aver 0.300 load imb.: force 7.0% pme mesh/force 1.236 Step Time 23875000 47750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36503e+03 2.44036e+04 1.71353e+04 1.80797e+02 2.87939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35065e+04 -2.43490e+03 -1.48707e+05 5.56190e+02 -1.35128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42314e+04 -8.08970e+04 6.77365e+05 2.98569e+02 1.84733e+02 Constr. rmsd 3.12361e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23879999 vol min/aver 0.291! load imb.: force 6.1% pme mesh/force 1.203 Step Time 23880000 47760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29650e+03 2.40615e+04 1.70338e+04 1.62104e+02 2.91557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34441e+04 -1.91838e+03 -1.49182e+05 6.11830e+02 -1.35463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44962e+04 -8.09672e+04 6.77654e+05 3.00027e+02 5.62002e+02 Constr. rmsd 3.25760e-06 DD step 23884999 vol min/aver 0.320 load imb.: force 6.2% pme mesh/force 1.245 Step Time 23885000 47770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57734e+03 2.38001e+04 1.68640e+04 1.77977e+02 2.91044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33608e+04 -1.79278e+03 -1.49107e+05 5.59255e+02 -1.35371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53923e+04 -7.99790e+04 6.77737e+05 3.04960e+02 1.59305e+02 Constr. rmsd 3.19016e-06 DD step 23889999 vol min/aver 0.338 load imb.: force 6.6% pme mesh/force 1.244 Step Time 23890000 47780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35049e+03 2.39890e+04 1.70478e+04 1.70748e+02 2.83660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33103e+04 -2.58970e+03 -1.48377e+05 5.73385e+02 -1.35309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47617e+04 -8.05469e+04 6.77866e+05 3.01489e+02 -3.51263e+02 Constr. rmsd 3.16691e-06 DD step 23894999 vol min/aver 0.377 load imb.: force 5.8% pme mesh/force 1.222 Step Time 23895000 47790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26265e+03 2.41858e+04 1.69834e+04 1.69939e+02 2.78622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34599e+04 -2.88259e+03 -1.48273e+05 6.00597e+02 -1.35626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51105e+04 -8.05158e+04 6.77832e+05 3.03409e+02 -6.22734e+02 Constr. rmsd 3.26302e-06 DD step 23899999 vol min/aver 0.310 load imb.: force 6.1% pme mesh/force 1.235 Step Time 23900000 47800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37051e+03 2.41644e+04 1.67831e+04 1.53800e+02 2.79623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32151e+04 -2.23280e+03 -1.48465e+05 5.53064e+02 -1.35092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52448e+04 -7.98474e+04 6.78056e+05 3.04148e+02 9.09359e+01 Constr. rmsd 3.25629e-06 DD step 23904999 vol min/aver 0.324 load imb.: force 8.3% pme mesh/force 1.244 Step Time 23905000 47810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44610e+03 2.37393e+04 1.69641e+04 1.60200e+02 2.74681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35052e+04 -2.01934e+03 -1.49364e+05 5.68862e+02 -1.36263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52262e+04 -8.10367e+04 6.78268e+05 3.04046e+02 -6.59441e+01 Constr. rmsd 3.27579e-06 DD step 23909999 vol min/aver 0.315 load imb.: force 5.3% pme mesh/force 1.238 Step Time 23910000 47820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31115e+03 2.36992e+04 1.66991e+04 1.67508e+02 2.98138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30683e+04 -2.65447e+03 -1.47889e+05 5.84198e+02 -1.35169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53660e+04 -7.98028e+04 6.78458e+05 3.04816e+02 3.68315e+02 Constr. rmsd 3.32519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23914999 vol min/aver 0.295! load imb.: force 6.8% pme mesh/force 1.208 Step Time 23915000 47830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30239e+03 2.39380e+04 1.68574e+04 2.00077e+02 2.82746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33833e+04 -2.63519e+03 -1.48415e+05 5.67047e+02 -1.35741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46619e+04 -8.10795e+04 6.78912e+05 3.00939e+02 2.08376e+02 Constr. rmsd 3.23064e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23919999 vol min/aver 0.289! load imb.: force 7.1% pme mesh/force 1.190 Step Time 23920000 47840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38937e+03 2.43179e+04 1.67659e+04 1.82817e+02 2.87052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33544e+04 -2.77518e+03 -1.49144e+05 5.73326e+02 -1.36174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51106e+04 -8.10635e+04 6.78989e+05 3.03409e+02 -1.10846e+02 Constr. rmsd 3.18603e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23924999 vol min/aver 0.287! load imb.: force 10.8% pme mesh/force 1.209 Step Time 23925000 47850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28997e+03 2.40400e+04 1.69076e+04 1.88082e+02 2.76806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35915e+04 -2.24820e+03 -1.48545e+05 6.10785e+02 -1.35580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49478e+04 -8.06322e+04 6.78992e+05 3.02513e+02 1.96402e+02 Constr. rmsd 3.30108e-06 DD step 23929999 vol min/aver 0.313 load imb.: force 5.2% pme mesh/force 1.232 Step Time 23930000 47860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26434e+03 2.42486e+04 1.66580e+04 2.24317e+02 2.78715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34517e+04 -2.66947e+03 -1.48307e+05 5.49115e+02 -1.35697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50557e+04 -8.06409e+04 6.79235e+05 3.03107e+02 -1.14972e+01 Constr. rmsd 3.26907e-06 DD step 23934999 vol min/aver 0.292 load imb.: force 10.6% pme mesh/force 1.180 Step Time 23935000 47870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20697e+03 2.38509e+04 1.68206e+04 1.75495e+02 2.81158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33421e+04 -2.28967e+03 -1.49600e+05 5.34081e+02 -1.36832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47021e+04 -8.21304e+04 6.79566e+05 3.01160e+02 2.04857e+02 Constr. rmsd 3.09507e-06 DD step 23939999 vol min/aver 0.324 load imb.: force 11.6% pme mesh/force 1.231 Step Time 23940000 47880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36535e+03 2.39685e+04 1.69923e+04 1.53991e+02 2.85922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33559e+04 -2.18623e+03 -1.48691e+05 5.89393e+02 -1.35304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53200e+04 -7.99841e+04 6.79503e+05 3.04562e+02 3.22851e+01 Constr. rmsd 3.23359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23944999 vol min/aver 0.292! load imb.: force 9.1% pme mesh/force 1.177 Step Time 23945000 47890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47185e+03 2.40866e+04 1.69731e+04 1.44667e+02 2.87770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33183e+04 -2.43828e+03 -1.49213e+05 5.67964e+02 -1.35848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51443e+04 -8.07035e+04 6.79833e+05 3.03595e+02 -1.82459e+02 Constr. rmsd 3.29031e-06 DD step 23949999 vol min/aver 0.333 load imb.: force 9.7% pme mesh/force 1.188 Step Time 23950000 47900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51230e+03 2.37688e+04 1.69690e+04 1.75573e+02 2.91469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30795e+04 -2.85840e+03 -1.48052e+05 5.59462e+02 -1.35090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62114e+04 -7.88782e+04 6.79672e+05 3.09470e+02 -5.37191e+01 Constr. rmsd 3.27846e-06 DD step 23954999 vol min/aver 0.296 load imb.: force 7.4% pme mesh/force 1.183 Step Time 23955000 47910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44460e+03 2.40667e+04 1.69820e+04 1.54110e+02 2.92376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30818e+04 -2.78709e+03 -1.48452e+05 5.39337e+02 -1.35211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52889e+04 -7.99217e+04 6.80053e+05 3.04391e+02 1.76067e+02 Constr. rmsd 3.24650e-06 DD step 23959999 vol min/aver 0.345 load imb.: force 7.5% pme mesh/force 1.270 Step Time 23960000 47920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34528e+03 2.36176e+04 1.68406e+04 1.66205e+02 2.87915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27862e+04 -2.56109e+03 -1.49075e+05 5.71933e+02 -1.36002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48931e+04 -8.11087e+04 6.80240e+05 3.02212e+02 -2.33928e+02 Constr. rmsd 3.10809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23964999 vol min/aver 0.283! load imb.: force 12.3% pme mesh/force 1.161 Step Time 23965000 47930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30941e+03 2.38463e+04 1.65874e+04 1.81752e+02 2.87125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30212e+04 -2.80906e+03 -1.49064e+05 5.35402e+02 -1.36562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49898e+04 -8.15725e+04 6.80484e+05 3.02744e+02 2.29510e+02 Constr. rmsd 3.12886e-06 DD step 23969999 vol min/aver 0.301 load imb.: force 7.8% pme mesh/force 1.203 Step Time 23970000 47940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54004e+03 2.37385e+04 1.66496e+04 1.89265e+02 2.92014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28456e+04 -2.37712e+03 -1.49830e+05 5.90604e+02 -1.36424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44685e+04 -8.19556e+04 6.80556e+05 2.99875e+02 -1.92500e+01 Constr. rmsd 3.00658e-06 DD step 23974999 vol min/aver 0.348 load imb.: force 6.4% pme mesh/force 1.211 Step Time 23975000 47950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40046e+03 2.39670e+04 1.67394e+04 1.46687e+02 2.81821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32345e+04 -2.14902e+03 -1.49348e+05 5.90606e+02 -1.36070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41241e+04 -8.19454e+04 6.80748e+05 2.97978e+02 3.73966e+02 Constr. rmsd 3.01100e-06 DD step 23979999 vol min/aver 0.396 load imb.: force 6.5% pme mesh/force 1.190 Step Time 23980000 47960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28201e+03 2.40264e+04 1.67368e+04 1.62133e+02 2.80664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29323e+04 -1.70136e+03 -1.50412e+05 5.51974e+02 -1.36480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50500e+04 -8.14302e+04 6.80900e+05 3.03076e+02 3.79235e+02 Constr. rmsd 3.10063e-06 DD step 23984999 vol min/aver 0.325 load imb.: force 7.1% pme mesh/force 1.215 Step Time 23985000 47970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41194e+03 2.42322e+04 1.65557e+04 2.09204e+02 2.84483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31699e+04 -2.15785e+03 -1.49533e+05 5.73269e+02 -1.36033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50853e+04 -8.09481e+04 6.80870e+05 3.03270e+02 -1.62043e+02 Constr. rmsd 3.35082e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 23989999 vol min/aver 0.288! load imb.: force 8.3% pme mesh/force 1.203 Step Time 23990000 47980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29270e+03 2.37210e+04 1.67965e+04 1.68169e+02 2.82626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31863e+04 -1.54336e+03 -1.50718e+05 5.64795e+02 -1.37079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50442e+04 -8.20345e+04 6.81189e+05 3.03044e+02 2.07959e+02 Constr. rmsd 3.05327e-06 DD step 23994999 vol min/aver 0.304 load imb.: force 10.9% pme mesh/force 1.246 Step Time 23995000 47990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49639e+03 2.37794e+04 1.66936e+04 1.82618e+02 2.79005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29797e+04 -2.61784e+03 -1.48882e+05 6.22786e+02 -1.35914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56253e+04 -8.02890e+04 6.81208e+05 3.06243e+02 1.59812e+02 Constr. rmsd 3.31424e-06 DD step 23999999 vol min/aver 0.308 load imb.: force 7.3% pme mesh/force 1.186 Step Time 24000000 48000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56144e+03 2.40907e+04 1.67987e+04 1.52264e+02 2.86579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29569e+04 -2.48151e+03 -1.49282e+05 5.85405e+02 -1.35666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44818e+04 -8.11843e+04 6.81531e+05 2.99948e+02 -3.00130e+02 Constr. rmsd 3.23174e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24004999 vol min/aver 0.288! load imb.: force 8.4% pme mesh/force 1.173 Step Time 24005000 48010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48997e+03 2.37681e+04 1.65671e+04 1.86492e+02 2.71469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29285e+04 -2.03283e+03 -1.49773e+05 5.90183e+02 -1.36418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46756e+04 -8.17422e+04 6.81593e+05 3.01015e+02 -4.47850e+02 Constr. rmsd 3.21812e-06 DD step 24009999 vol min/aver 0.309 load imb.: force 4.5% pme mesh/force 1.229 Step Time 24010000 48020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57724e+03 2.38867e+04 1.68034e+04 1.61331e+02 2.81222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30120e+04 -2.55323e+03 -1.49473e+05 5.98863e+02 -1.36198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46123e+04 -8.15862e+04 6.81645e+05 3.00666e+02 -1.22671e+02 Constr. rmsd 3.17914e-06 DD step 24014999 vol min/aver 0.359 load imb.: force 6.8% pme mesh/force 1.216 Step Time 24015000 48030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37932e+03 2.35121e+04 1.66555e+04 2.09455e+02 2.85207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31275e+04 -2.05836e+03 -1.49307e+05 5.72890e+02 -1.36311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46610e+04 -8.16504e+04 6.81690e+05 3.00934e+02 1.69261e+02 Constr. rmsd 3.10940e-06 DD step 24019999 vol min/aver 0.312 load imb.: force 7.0% pme mesh/force 1.169 Step Time 24020000 48040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40909e+03 2.40285e+04 1.69159e+04 1.81984e+02 2.84530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31087e+04 -1.82559e+03 -1.48856e+05 6.17203e+02 -1.34793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55059e+04 -7.92868e+04 6.81810e+05 3.05586e+02 -3.11374e+02 Constr. rmsd 3.29052e-06 DD step 24024999 vol min/aver 0.312 load imb.: force 6.6% pme mesh/force 1.177 Step Time 24025000 48050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26843e+03 2.40541e+04 1.67658e+04 1.87018e+02 2.71975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33219e+04 -1.96135e+03 -1.49802e+05 5.91022e+02 -1.36499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40054e+04 -8.24936e+04 6.82267e+05 2.97325e+02 -5.52244e+02 Constr. rmsd 3.20724e-06 DD step 24029999 vol min/aver 0.339 load imb.: force 6.0% pme mesh/force 1.224 Step Time 24030000 48060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32743e+03 2.37804e+04 1.68908e+04 1.98769e+02 2.81647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30892e+04 -1.96694e+03 -1.49927e+05 5.68967e+02 -1.36400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50660e+04 -8.13340e+04 6.82564e+05 3.03164e+02 3.48269e+02 Constr. rmsd 3.14022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24034999 vol min/aver 0.299! load imb.: force 6.5% pme mesh/force 1.177 Step Time 24035000 48070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21610e+03 2.36164e+04 1.66889e+04 1.86852e+02 2.81800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33556e+04 -2.29605e+03 -1.49042e+05 5.53016e+02 -1.36614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58305e+04 -8.07837e+04 6.82664e+05 3.07373e+02 -3.30136e+00 Constr. rmsd 3.18262e-06 DD step 24039999 vol min/aver 0.329 load imb.: force 6.4% pme mesh/force 1.202 Step Time 24040000 48080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36079e+03 2.42379e+04 1.69303e+04 1.90563e+02 2.81698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33691e+04 -2.39410e+03 -1.48798e+05 5.86336e+02 -1.35439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52479e+04 -8.01906e+04 6.82820e+05 3.04165e+02 2.54097e+02 Constr. rmsd 3.18435e-06 DD step 24044999 vol min/aver 0.320 load imb.: force 5.2% pme mesh/force 1.171 Step Time 24045000 48090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37775e+03 2.42552e+04 1.69256e+04 1.89947e+02 2.80286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32219e+04 -2.49563e+03 -1.48468e+05 5.50016e+02 -1.35084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46874e+04 -8.03964e+04 6.82943e+05 3.01080e+02 -3.55290e+02 Constr. rmsd 3.20402e-06 DD step 24049999 vol min/aver 0.339 load imb.: force 8.1% pme mesh/force 1.204 Step Time 24050000 48100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34360e+03 2.39840e+04 1.68711e+04 1.40610e+02 2.80080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30128e+04 -3.02874e+03 -1.48159e+05 5.55912e+02 -1.35504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49817e+04 -8.05227e+04 6.83018e+05 3.02700e+02 5.25308e+01 Constr. rmsd 3.28536e-06 DD step 24054999 vol min/aver 0.321 load imb.: force 5.3% pme mesh/force 1.233 Step Time 24055000 48110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61560e+03 2.43220e+04 1.68175e+04 1.68497e+02 2.75354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31576e+04 -2.59615e+03 -1.48026e+05 5.98767e+02 -1.34504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56449e+04 -7.88593e+04 6.83153e+05 3.06351e+02 -4.78610e+02 Constr. rmsd 3.32575e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24059999 vol min/aver 0.315! load imb.: force 7.6% pme mesh/force 1.195 Step Time 24060000 48120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23544e+03 2.37184e+04 1.69317e+04 1.60917e+02 2.76430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30040e+04 -2.61293e+03 -1.49305e+05 5.35602e+02 -1.36576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43507e+04 -8.22248e+04 6.83416e+05 2.99226e+02 -3.91712e+02 Constr. rmsd 3.11966e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24064999 vol min/aver 0.300! load imb.: force 5.5% pme mesh/force 1.225 Step Time 24065000 48130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19335e+03 2.42724e+04 1.67840e+04 1.52172e+02 2.73566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30857e+04 -1.56439e+03 -1.49781e+05 5.81937e+02 -1.35712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54516e+04 -8.02601e+04 6.83729e+05 3.05287e+02 2.66779e+02 Constr. rmsd 3.16240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24069999 vol min/aver 0.317! load imb.: force 14.1% pme mesh/force 1.219 Step Time 24070000 48140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55339e+03 2.42315e+04 1.68528e+04 1.61627e+02 2.80516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32220e+04 -2.43695e+03 -1.48709e+05 5.73701e+02 -1.35189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49007e+04 -8.02888e+04 6.83478e+05 3.02254e+02 -3.64015e+02 Constr. rmsd 3.27130e-06 DD step 24074999 vol min/aver 0.310 load imb.: force 6.5% pme mesh/force 1.212 Step Time 24075000 48150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29710e+03 2.37347e+04 1.68773e+04 1.81345e+02 2.87727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29949e+04 -2.69180e+03 -1.48682e+05 5.86225e+02 -1.35815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51735e+04 -8.06412e+04 6.83838e+05 3.03756e+02 -4.59025e+01 Constr. rmsd 3.13089e-06 DD step 24079999 vol min/aver 0.348 load imb.: force 7.4% pme mesh/force 1.216 Step Time 24080000 48160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45879e+03 2.40421e+04 1.66937e+04 1.20894e+02 2.86755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31035e+04 -2.29236e+03 -1.48302e+05 5.89034e+02 -1.34925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57514e+04 -7.91740e+04 6.83999e+05 3.06937e+02 3.04425e+02 Constr. rmsd 3.24112e-06 DD step 24084999 vol min/aver 0.349 load imb.: force 4.4% pme mesh/force 1.242 Step Time 24085000 48170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58009e+03 2.41517e+04 1.67461e+04 1.97720e+02 2.72998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29081e+04 -1.41639e+03 -1.50009e+05 5.91816e+02 -1.35336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60551e+04 -7.92806e+04 6.84189e+05 3.08610e+02 -3.34689e+02 Constr. rmsd 3.15301e-06 DD step 24089999 vol min/aver 0.400 load imb.: force 9.1% pme mesh/force 1.187 Step Time 24090000 48180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45633e+03 2.42320e+04 1.67942e+04 1.81638e+02 2.89963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28819e+04 -2.47509e+03 -1.48796e+05 5.60223e+02 -1.35029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51991e+04 -7.98299e+04 6.84501e+05 3.03897e+02 -3.74053e+02 Constr. rmsd 3.25803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24094999 vol min/aver 0.346! load imb.: force 8.4% pme mesh/force 1.214 Step Time 24095000 48190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38920e+03 2.40010e+04 1.69054e+04 1.37430e+02 2.78952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32240e+04 -2.56427e+03 -1.48760e+05 5.96169e+02 -1.35730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50434e+04 -8.06861e+04 6.84527e+05 3.03040e+02 -2.50105e+02 Constr. rmsd 3.18391e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24099999 vol min/aver 0.293! load imb.: force 6.0% pme mesh/force 1.195 Step Time 24100000 48200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43536e+03 2.42138e+04 1.69242e+04 1.53282e+02 2.66040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32838e+04 -2.36301e+03 -1.48795e+05 5.12751e+02 -1.35542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43703e+04 -8.11720e+04 6.84646e+05 2.99334e+02 -4.70799e+02 Constr. rmsd 3.10409e-06 DD step 24104999 vol min/aver 0.331 load imb.: force 8.9% pme mesh/force 1.200 Step Time 24105000 48210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63012e+03 2.40185e+04 1.67045e+04 1.47804e+02 2.72713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30290e+04 -2.54112e+03 -1.49056e+05 5.95208e+02 -1.35803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43535e+04 -8.14496e+04 6.84667e+05 2.99241e+02 -4.27744e+02 Constr. rmsd 3.12975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24109999 vol min/aver 0.291! load imb.: force 6.8% pme mesh/force 1.175 Step Time 24110000 48220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52341e+03 2.39368e+04 1.70881e+04 1.63548e+02 2.81203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33483e+04 -2.14963e+03 -1.48879e+05 5.64709e+02 -1.35288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50862e+04 -8.02021e+04 6.84974e+05 3.03275e+02 -1.15689e+02 Constr. rmsd 3.38615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24114999 vol min/aver 0.299! load imb.: force 6.4% pme mesh/force 1.219 Step Time 24115000 48230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40413e+03 2.40296e+04 1.67946e+04 1.75166e+02 2.71221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35902e+04 -2.44281e+03 -1.49009e+05 5.68959e+02 -1.36357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56997e+04 -8.06574e+04 6.85275e+05 3.06653e+02 -5.33302e+02 Constr. rmsd 3.17133e-06 DD step 24119999 vol min/aver 0.325 load imb.: force 6.6% pme mesh/force 1.171 Step Time 24120000 48240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29426e+03 2.39641e+04 1.69925e+04 1.53687e+02 2.80411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34715e+04 -2.23211e+03 -1.49794e+05 5.49709e+02 -1.36739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44427e+04 -8.22964e+04 6.85427e+05 2.99732e+02 5.13646e+01 Constr. rmsd 3.14111e-06 DD step 24124999 vol min/aver 0.315 load imb.: force 8.5% pme mesh/force 1.206 Step Time 24125000 48250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28901e+03 2.38920e+04 1.68223e+04 1.93059e+02 2.79840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34053e+04 -2.35246e+03 -1.49276e+05 5.75259e+02 -1.36464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53206e+04 -8.11435e+04 6.85465e+05 3.04565e+02 -1.07272e+02 Constr. rmsd 3.11576e-06 DD step 24129999 vol min/aver 0.304 load imb.: force 8.5% pme mesh/force 1.207 Step Time 24130000 48260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38915e+03 2.37138e+04 1.67401e+04 1.89613e+02 2.70302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34094e+04 -2.55598e+03 -1.49306e+05 5.63570e+02 -1.36972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43540e+04 -8.26185e+04 6.85690e+05 2.99244e+02 -1.66398e+02 Constr. rmsd 3.19757e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24134999 vol min/aver 0.327! load imb.: force 12.8% pme mesh/force 1.176 Step Time 24135000 48270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31157e+03 2.42202e+04 1.69790e+04 1.77651e+02 2.88284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36206e+04 -2.52661e+03 -1.48451e+05 5.64530e+02 -1.35462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54573e+04 -8.00050e+04 6.86067e+05 3.05318e+02 2.07026e+02 Constr. rmsd 3.16767e-06 DD step 24139999 vol min/aver 0.332 load imb.: force 5.8% pme mesh/force 1.262 Step Time 24140000 48280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38456e+03 2.38213e+04 1.67379e+04 1.45907e+02 2.82332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32575e+04 -2.10137e+03 -1.49539e+05 5.91709e+02 -1.36393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51484e+04 -8.12451e+04 6.86052e+05 3.03617e+02 -2.40084e+02 Constr. rmsd 3.17919e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24144999 vol min/aver 0.326! load imb.: force 8.6% pme mesh/force 1.196 Step Time 24145000 48290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24948e+03 2.40827e+04 1.67310e+04 1.80560e+02 2.82160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33883e+04 -2.14656e+03 -1.49241e+05 5.70291e+02 -1.36141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46146e+04 -8.15260e+04 6.86080e+05 3.00678e+02 1.64076e+02 Constr. rmsd 3.19595e-06 DD step 24149999 vol min/aver 0.363 load imb.: force 5.3% pme mesh/force 1.200 Step Time 24150000 48300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40387e+03 2.42083e+04 1.68885e+04 1.92013e+02 2.82113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38146e+04 -2.83347e+03 -1.47369e+05 5.98121e+02 -1.34905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52780e+04 -7.96271e+04 6.86337e+05 3.04331e+02 -8.53475e+01 Constr. rmsd 3.19705e-06 Writing checkpoint, step 24150900 at Wed Mar 8 00:27:19 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 24154999 vol min/aver 0.299! load imb.: force 7.5% pme mesh/force 1.249 Step Time 24155000 48310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56340e+03 2.44210e+04 1.69883e+04 1.78992e+02 2.93236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34231e+04 -2.42174e+03 -1.48279e+05 5.70453e+02 -1.34470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54169e+04 -7.90529e+04 6.86332e+05 3.05096e+02 1.92725e+02 Constr. rmsd 3.19649e-06 DD step 24159999 vol min/aver 0.300 load imb.: force 6.0% pme mesh/force 1.205 Step Time 24160000 48320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31869e+03 2.41256e+04 1.68324e+04 1.57853e+02 2.84876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30590e+04 -2.14015e+03 -1.48550e+05 6.01919e+02 -1.34864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49046e+04 -7.99590e+04 6.86630e+05 3.02275e+02 5.42266e+01 Constr. rmsd 3.18696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24164999 vol min/aver 0.310! load imb.: force 5.8% pme mesh/force 1.220 Step Time 24165000 48330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43966e+03 2.40719e+04 1.70839e+04 1.68795e+02 2.92679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35799e+04 -2.86822e+03 -1.47919e+05 5.54151e+02 -1.35122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51676e+04 -7.99543e+04 6.86832e+05 3.03723e+02 -1.27188e+02 Constr. rmsd 3.18999e-06 DD step 24169999 vol min/aver 0.332 load imb.: force 7.6% pme mesh/force 1.216 Step Time 24170000 48340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36447e+03 2.42182e+04 1.67834e+04 1.70945e+02 2.74485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35191e+04 -2.29978e+03 -1.48759e+05 5.79538e+02 -1.35716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51361e+04 -8.05800e+04 6.86987e+05 3.03550e+02 4.00413e+01 Constr. rmsd 3.26103e-06 DD step 24174999 vol min/aver 0.333 load imb.: force 7.6% pme mesh/force 1.246 Step Time 24175000 48350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55040e+03 2.39061e+04 1.69059e+04 1.55879e+02 2.84223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31028e+04 -2.78747e+03 -1.48229e+05 5.93863e+02 -1.35165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53202e+04 -7.98448e+04 6.87052e+05 3.04563e+02 -1.83297e+02 Constr. rmsd 3.20364e-06 DD step 24179999 vol min/aver 0.324 load imb.: force 7.3% pme mesh/force 1.228 Step Time 24180000 48360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33295e+03 2.42451e+04 1.68469e+04 1.91555e+02 2.84524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29641e+04 -1.52841e+03 -1.50290e+05 5.92914e+02 -1.35728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55499e+04 -8.01782e+04 6.87243e+05 3.05828e+02 2.88010e+02 Constr. rmsd 3.23953e-06 DD step 24184999 vol min/aver 0.356 load imb.: force 7.1% pme mesh/force 1.221 Step Time 24185000 48370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48180e+03 2.41727e+04 1.69373e+04 2.08851e+02 2.93656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33172e+04 -1.98339e+03 -1.48523e+05 5.85937e+02 -1.34501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50664e+04 -7.94345e+04 6.87468e+05 3.03166e+02 2.90197e+02 Constr. rmsd 3.17655e-06 DD step 24189999 vol min/aver 0.368 load imb.: force 4.9% pme mesh/force 1.221 Step Time 24190000 48380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34961e+03 2.39705e+04 1.69786e+04 1.76816e+02 2.74794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34813e+04 -2.51699e+03 -1.48163e+05 5.82781e+02 -1.35355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53070e+04 -8.00482e+04 6.87533e+05 3.04491e+02 -1.75492e+02 Constr. rmsd 3.32969e-06 DD step 24194999 vol min/aver 0.331 load imb.: force 9.8% pme mesh/force 1.209 Step Time 24195000 48390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37567e+03 2.39678e+04 1.68629e+04 2.00048e+02 2.95247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32073e+04 -2.36360e+03 -1.49523e+05 5.81389e+02 -1.36154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48695e+04 -8.12841e+04 6.87723e+05 3.02082e+02 -9.06944e+01 Constr. rmsd 3.35551e-06 DD step 24199999 vol min/aver 0.323 load imb.: force 5.7% pme mesh/force 1.192 Step Time 24200000 48400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19642e+03 2.38638e+04 1.69962e+04 1.58869e+02 2.86370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32532e+04 -1.99331e+03 -1.49042e+05 6.12868e+02 -1.35596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43217e+04 -8.12748e+04 6.87897e+05 2.99066e+02 -7.02307e-01 Constr. rmsd 3.07669e-06 DD step 24204999 vol min/aver 0.315 load imb.: force 7.6% pme mesh/force 1.224 Step Time 24205000 48410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46906e+03 2.38442e+04 1.68126e+04 1.87243e+02 2.85438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32525e+04 -1.82341e+03 -1.49026e+05 5.91614e+02 -1.35343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50877e+04 -8.02555e+04 6.87844e+05 3.03283e+02 1.85684e+01 Constr. rmsd 3.09238e-06 DD step 24209999 vol min/aver 0.321 load imb.: force 8.1% pme mesh/force 1.135 Step Time 24210000 48420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22519e+03 2.38724e+04 1.68630e+04 1.81120e+02 2.84044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30344e+04 -2.24500e+03 -1.49475e+05 5.37501e+02 -1.36235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47395e+04 -8.14956e+04 6.88039e+05 3.01366e+02 -2.09581e+02 Constr. rmsd 3.08877e-06 DD step 24214999 vol min/aver 0.365 load imb.: force 6.9% pme mesh/force 1.218 Step Time 24215000 48430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49394e+03 2.38428e+04 1.69577e+04 1.92778e+02 2.86059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32617e+04 -1.90301e+03 -1.49783e+05 6.12739e+02 -1.35987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52636e+04 -8.07238e+04 6.88030e+05 3.04251e+02 2.12266e+02 Constr. rmsd 3.21522e-06 DD step 24219999 vol min/aver 0.401 load imb.: force 5.9% pme mesh/force 1.198 Step Time 24220000 48440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41255e+03 2.38051e+04 1.67396e+04 1.63724e+02 2.87944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31117e+04 -1.66527e+03 -1.49820e+05 5.75297e+02 -1.36021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49375e+04 -8.10833e+04 6.88454e+05 3.02456e+02 6.49433e+02 Constr. rmsd 3.15634e-06 DD step 24224999 vol min/aver 0.398 load imb.: force 7.3% pme mesh/force 1.239 Step Time 24225000 48450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39513e+03 2.44192e+04 1.70462e+04 1.79959e+02 2.82433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35782e+04 -2.32546e+03 -1.48444e+05 5.83648e+02 -1.34899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47858e+04 -8.01133e+04 6.88736e+05 3.01621e+02 4.18161e+01 Constr. rmsd 3.11147e-06 DD step 24229999 vol min/aver 0.335 load imb.: force 5.8% pme mesh/force 1.214 Step Time 24230000 48460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49223e+03 2.39715e+04 1.69184e+04 1.56607e+02 2.79279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37194e+04 -2.75820e+03 -1.47437e+05 5.91492e+02 -1.34991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57352e+04 -7.92560e+04 6.88632e+05 3.06848e+02 -6.02476e+01 Constr. rmsd 3.19397e-06 DD step 24234999 vol min/aver 0.331 load imb.: force 7.6% pme mesh/force 1.198 Step Time 24235000 48470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47654e+03 2.39444e+04 1.68127e+04 1.65632e+02 2.85141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34742e+04 -2.48201e+03 -1.47943e+05 5.50105e+02 -1.35098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56959e+04 -7.94021e+04 6.88812e+05 3.06632e+02 2.97918e+02 Constr. rmsd 3.29163e-06 DD step 24239999 vol min/aver 0.367 load imb.: force 6.4% pme mesh/force 1.201 Step Time 24240000 48480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15131e+03 2.40422e+04 1.67813e+04 1.80788e+02 2.83559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32952e+04 -2.07644e+03 -1.48528e+05 5.96031e+02 -1.35312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48037e+04 -8.05083e+04 6.88866e+05 3.01720e+02 7.92185e+01 Constr. rmsd 3.06081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24244999 vol min/aver 0.303! load imb.: force 6.4% pme mesh/force 1.205 Step Time 24245000 48490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42427e+03 2.39015e+04 1.68742e+04 1.41654e+02 2.77026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29632e+04 -2.21848e+03 -1.48451e+05 5.93945e+02 -1.34927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50082e+04 -7.99192e+04 6.88985e+05 3.02846e+02 -3.97522e+02 Constr. rmsd 3.28788e-06 DD step 24249999 vol min/aver 0.312 load imb.: force 5.6% pme mesh/force 1.244 Step Time 24250000 48500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44617e+03 2.38172e+04 1.70299e+04 1.99657e+02 2.80901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32244e+04 -2.60481e+03 -1.48341e+05 5.85500e+02 -1.35283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49646e+04 -8.03184e+04 6.89376e+05 3.02605e+02 -8.55082e-01 Constr. rmsd 3.27569e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24254999 vol min/aver 0.311! load imb.: force 7.4% pme mesh/force 1.190 Step Time 24255000 48510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25909e+03 2.41214e+04 1.69763e+04 1.59944e+02 2.86933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37297e+04 -2.70199e+03 -1.48167e+05 5.83722e+02 -1.35629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56637e+04 -7.99650e+04 6.89624e+05 3.06454e+02 -2.38379e+02 Constr. rmsd 3.16781e-06 DD step 24259999 vol min/aver 0.306 load imb.: force 6.6% pme mesh/force 1.222 Step Time 24260000 48520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50454e+03 2.36494e+04 1.70130e+04 1.89903e+02 2.75477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33657e+04 -1.78627e+03 -1.49057e+05 5.87747e+02 -1.35510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51170e+04 -8.03931e+04 6.89298e+05 3.03444e+02 -5.35956e+01 Constr. rmsd 3.17357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24264999 vol min/aver 0.313! load imb.: force 6.5% pme mesh/force 1.232 Step Time 24265000 48530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15147e+03 2.40342e+04 1.69696e+04 1.85819e+02 2.77506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33317e+04 -2.09563e+03 -1.48923e+05 5.57493e+02 -1.35676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45953e+04 -8.10811e+04 6.89765e+05 3.00572e+02 2.39757e+02 Constr. rmsd 3.12331e-06 DD step 24269999 vol min/aver 0.310 load imb.: force 5.6% pme mesh/force 1.197 Step Time 24270000 48540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38877e+03 2.40796e+04 1.69732e+04 1.61728e+02 2.80376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31054e+04 -1.19964e+03 -1.50221e+05 5.84071e+02 -1.35535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51122e+04 -8.04227e+04 6.89909e+05 3.03418e+02 1.82355e+02 Constr. rmsd 3.09709e-06 DD step 24274999 vol min/aver 0.300 load imb.: force 11.9% pme mesh/force 1.178 Step Time 24275000 48550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53673e+03 2.41889e+04 1.69569e+04 1.66990e+02 2.84232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34131e+04 -2.01759e+03 -1.49048e+05 5.94105e+02 -1.35193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56479e+04 -7.95453e+04 6.90244e+05 3.06367e+02 2.04870e+02 Constr. rmsd 3.25845e-06 DD step 24279999 vol min/aver 0.315 load imb.: force 7.8% pme mesh/force 1.215 Step Time 24280000 48560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30347e+03 2.40786e+04 1.69062e+04 1.42833e+02 2.70463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36595e+04 -2.79151e+03 -1.47601e+05 5.99489e+02 -1.35317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52673e+04 -8.00495e+04 6.90261e+05 3.04272e+02 -3.74265e+02 Constr. rmsd 3.21926e-06 DD step 24284999 vol min/aver 0.307 load imb.: force 8.0% pme mesh/force 1.220 Step Time 24285000 48570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29098e+03 2.38537e+04 1.68730e+04 1.50743e+02 2.90329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35015e+04 -2.39672e+03 -1.49136e+05 5.47216e+02 -1.36415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52495e+04 -8.11654e+04 6.90413e+05 3.04174e+02 4.01382e+02 Constr. rmsd 3.15998e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24289999 vol min/aver 0.293! load imb.: force 5.1% pme mesh/force 1.199 Step Time 24290000 48580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31238e+03 2.40272e+04 1.68199e+04 1.60219e+02 2.76486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38023e+04 -2.68467e+03 -1.47809e+05 5.52707e+02 -1.35659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51459e+04 -8.05126e+04 6.90577e+05 3.03604e+02 -1.52739e+02 Constr. rmsd 3.23115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24294999 vol min/aver 0.294! load imb.: force 7.9% pme mesh/force 1.222 Step Time 24295000 48590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35928e+03 2.39819e+04 1.69012e+04 1.75119e+02 2.83343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37255e+04 -2.43363e+03 -1.48742e+05 5.80161e+02 -1.36070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47480e+04 -8.13222e+04 6.90682e+05 3.01413e+02 1.76789e+01 Constr. rmsd 3.10628e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24299999 vol min/aver 0.294! load imb.: force 5.5% pme mesh/force 1.241 Step Time 24300000 48600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23121e+03 2.39567e+04 1.71349e+04 1.99268e+02 2.82099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36263e+04 -2.24258e+03 -1.48916e+05 5.70693e+02 -1.35871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55001e+04 -8.03711e+04 6.90920e+05 3.05554e+02 4.30161e+02 Constr. rmsd 3.21830e-06 DD step 24304999 vol min/aver 0.319 load imb.: force 6.0% pme mesh/force 1.225 Step Time 24305000 48610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43962e+03 2.38116e+04 1.70032e+04 1.69497e+02 2.67591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39265e+04 -2.40278e+03 -1.47795e+05 5.95901e+02 -1.35428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48273e+04 -8.06010e+04 6.91020e+05 3.01850e+02 -4.37313e+02 Constr. rmsd 3.22064e-06 DD step 24309999 vol min/aver 0.317 load imb.: force 6.2% pme mesh/force 1.253 Step Time 24310000 48620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41235e+03 2.41329e+04 1.69199e+04 1.78966e+02 2.89158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40796e+04 -3.08001e+03 -1.46090e+05 5.79277e+02 -1.34135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56685e+04 -7.84661e+04 6.91141e+05 3.06481e+02 3.96874e+02 Constr. rmsd 3.19385e-06 DD step 24314999 vol min/aver 0.332 load imb.: force 5.7% pme mesh/force 1.206 Step Time 24315000 48630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33862e+03 2.42433e+04 1.70457e+04 1.59738e+02 2.82229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37434e+04 -1.70806e+03 -1.48719e+05 5.49748e+02 -1.35011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50871e+04 -7.99238e+04 6.91244e+05 3.03280e+02 2.62028e+02 Constr. rmsd 3.15015e-06 DD step 24319999 vol min/aver 0.375 load imb.: force 8.2% pme mesh/force 1.223 Step Time 24320000 48640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24565e+03 2.36045e+04 1.69318e+04 1.91745e+02 2.79420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37693e+04 -2.47103e+03 -1.48312e+05 5.84203e+02 -1.36200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45795e+04 -8.16204e+04 6.91554e+05 3.00485e+02 -6.32943e+01 Constr. rmsd 3.10410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24324999 vol min/aver 0.284! load imb.: force 7.7% pme mesh/force 1.226 Step Time 24325000 48650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19820e+03 2.41578e+04 1.69525e+04 1.54634e+02 2.77974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36768e+04 -2.88811e+03 -1.48310e+05 5.86860e+02 -1.36045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50977e+04 -8.09476e+04 6.91672e+05 3.03339e+02 -2.48607e+02 Constr. rmsd 3.14655e-06 DD step 24329999 vol min/aver 0.315 load imb.: force 5.2% pme mesh/force 1.227 Step Time 24330000 48660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50677e+03 2.44606e+04 1.69597e+04 1.72143e+02 2.74785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35234e+04 -2.30590e+03 -1.48438e+05 5.70552e+02 -1.34850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48325e+04 -8.00177e+04 6.92043e+05 3.01878e+02 1.51516e+02 Constr. rmsd 3.09954e-06 DD step 24334999 vol min/aver 0.316 load imb.: force 7.0% pme mesh/force 1.204 Step Time 24335000 48670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48476e+03 2.38223e+04 1.71783e+04 1.53694e+02 2.80673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36054e+04 -2.69172e+03 -1.48583e+05 5.92024e+02 -1.35842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44269e+04 -8.14154e+04 6.91884e+05 2.99645e+02 -6.38635e+02 Constr. rmsd 3.16945e-06 DD step 24339999 vol min/aver 0.343 load imb.: force 7.7% pme mesh/force 1.202 Step Time 24340000 48680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40008e+03 2.45666e+04 1.67807e+04 1.96891e+02 2.77191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37400e+04 -2.42169e+03 -1.48324e+05 5.80238e+02 -1.35190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60256e+04 -7.91639e+04 6.92215e+05 3.08447e+02 -1.26437e+02 Constr. rmsd 3.14866e-06 DD step 24344999 vol min/aver 0.320 load imb.: force 5.7% pme mesh/force 1.203 Step Time 24345000 48690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52102e+03 2.43644e+04 1.70030e+04 1.83968e+02 2.78891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34820e+04 -2.03817e+03 -1.47934e+05 5.61806e+02 -1.34031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53160e+04 -7.87146e+04 6.92365e+05 3.04540e+02 8.71919e+01 Constr. rmsd 3.25808e-06 DD step 24349999 vol min/aver 0.339 load imb.: force 4.3% pme mesh/force 1.234 Step Time 24350000 48700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39208e+03 2.41329e+04 1.67416e+04 1.60972e+02 2.64798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34898e+04 -1.91494e+03 -1.49360e+05 5.56872e+02 -1.36133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53114e+04 -8.08213e+04 6.92452e+05 3.04515e+02 -1.77108e+02 Constr. rmsd 3.11201e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24354999 vol min/aver 0.330! load imb.: force 6.8% pme mesh/force 1.222 Step Time 24355000 48710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44208e+03 2.34790e+04 1.70078e+04 1.88239e+02 2.96457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36493e+04 -2.75689e+03 -1.47319e+05 5.95166e+02 -1.35049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50128e+04 -8.00360e+04 6.92571e+05 3.02871e+02 6.86050e+01 Constr. rmsd 3.14606e-06 DD step 24359999 vol min/aver 0.321 load imb.: force 5.3% pme mesh/force 1.228 Step Time 24360000 48720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25409e+03 2.40385e+04 1.68830e+04 2.08786e+02 2.79640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35509e+04 -1.58231e+03 -1.48859e+05 5.75430e+02 -1.35236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50441e+04 -8.01917e+04 6.92496e+05 3.03044e+02 1.61523e+02 Constr. rmsd 3.14413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24364999 vol min/aver 0.304! load imb.: force 8.7% pme mesh/force 1.214 Step Time 24365000 48730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56212e+03 2.40692e+04 1.70310e+04 1.62035e+02 2.80099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33956e+04 -2.40180e+03 -1.47931e+05 5.70669e+02 -1.34532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57644e+04 -7.87676e+04 6.92687e+05 3.07009e+02 -2.56730e+02 Constr. rmsd 3.22801e-06 DD step 24369999 vol min/aver 0.307 load imb.: force 9.0% pme mesh/force 1.230 Step Time 24370000 48740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39288e+03 2.43028e+04 1.71738e+04 2.05816e+02 2.78069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35826e+04 -2.88213e+03 -1.47184e+05 5.92637e+02 -1.34200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47883e+04 -7.94119e+04 6.92843e+05 3.01635e+02 6.75202e+01 Constr. rmsd 3.20696e-06 DD step 24374999 vol min/aver 0.305 load imb.: force 3.9% pme mesh/force 1.235 Step Time 24375000 48750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32096e+03 2.42013e+04 1.71788e+04 1.63291e+02 2.80500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34788e+04 -2.52140e+03 -1.47904e+05 5.66719e+02 -1.34668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55715e+04 -7.90963e+04 6.93140e+05 3.05947e+02 -3.42041e+02 Constr. rmsd 3.28109e-06 DD step 24379999 vol min/aver 0.302 load imb.: force 7.4% pme mesh/force 1.217 Step Time 24380000 48760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34701e+03 2.40865e+04 1.69789e+04 2.17678e+02 2.80976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34112e+04 -2.59710e+03 -1.48121e+05 5.64459e+02 -1.35125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51797e+04 -7.99455e+04 6.93652e+05 3.03790e+02 1.57789e+02 Constr. rmsd 3.13117e-06 DD step 24384999 vol min/aver 0.297 load imb.: force 6.1% pme mesh/force 1.190 Step Time 24385000 48770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42640e+03 2.38118e+04 1.70575e+04 1.82329e+02 2.87245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34203e+04 -2.32168e+03 -1.48497e+05 5.61207e+02 -1.35328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52773e+04 -8.00504e+04 6.93763e+05 3.04327e+02 2.65516e+02 Constr. rmsd 3.32406e-06 DD step 24389999 vol min/aver 0.297 load imb.: force 7.1% pme mesh/force 1.178 Step Time 24390000 48780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46635e+03 2.38283e+04 1.71642e+04 1.76715e+02 2.88505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37461e+04 -2.41453e+03 -1.48783e+05 5.48051e+02 -1.35875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52443e+04 -8.06304e+04 6.93748e+05 3.04146e+02 -1.45310e+02 Constr. rmsd 3.20736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24394999 vol min/aver 0.302! load imb.: force 5.3% pme mesh/force 1.235 Step Time 24395000 48790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48601e+03 2.41124e+04 1.69827e+04 1.89213e+02 2.88822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34017e+04 -2.47693e+03 -1.48098e+05 5.75001e+02 -1.34743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50905e+04 -7.96523e+04 6.93815e+05 3.03298e+02 -2.92134e+02 Constr. rmsd 3.16123e-06 DD step 24399999 vol min/aver 0.350 load imb.: force 4.5% pme mesh/force 1.236 Step Time 24400000 48800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31957e+03 2.39350e+04 1.71304e+04 2.22017e+02 2.93783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33095e+04 -2.44769e+03 -1.48171e+05 5.63487e+02 -1.34819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52326e+04 -7.95869e+04 6.94056e+05 3.04081e+02 1.20404e+02 Constr. rmsd 3.13875e-06 DD step 24404999 vol min/aver 0.345 load imb.: force 6.0% pme mesh/force 1.209 Step Time 24405000 48810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36185e+03 2.37702e+04 1.70171e+04 2.22612e+02 2.80348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36717e+04 -2.41919e+03 -1.48765e+05 6.23454e+02 -1.36057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48792e+04 -8.11778e+04 6.94067e+05 3.02135e+02 -2.84969e+02 Constr. rmsd 3.08368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24409999 vol min/aver 0.300! load imb.: force 6.1% pme mesh/force 1.238 Step Time 24410000 48820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33730e+03 2.41192e+04 1.70046e+04 1.66047e+02 2.80499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38711e+04 -2.86082e+03 -1.48073e+05 5.87312e+02 -1.35786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46266e+04 -8.11591e+04 6.94320e+05 3.00745e+02 -4.77473e+02 Constr. rmsd 3.26940e-06 DD step 24414999 vol min/aver 0.323 load imb.: force 5.5% pme mesh/force 1.205 Step Time 24415000 48830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35136e+03 2.38408e+04 1.70650e+04 1.84644e+02 2.80706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36111e+04 -2.18782e+03 -1.48662e+05 6.06779e+02 -1.35605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45998e+04 -8.10055e+04 6.94511e+05 3.00597e+02 2.14150e+02 Constr. rmsd 3.18396e-06 DD step 24419999 vol min/aver 0.319 load imb.: force 9.1% pme mesh/force 1.209 Step Time 24420000 48840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45608e+03 2.41483e+04 1.71869e+04 1.58105e+02 2.81539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37456e+04 -1.99565e+03 -1.49164e+05 5.72964e+02 -1.35567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50219e+04 -8.05452e+04 6.94900e+05 3.02921e+02 2.13754e+02 Constr. rmsd 3.34098e-06 DD step 24424999 vol min/aver 0.333 load imb.: force 7.2% pme mesh/force 1.172 Step Time 24425000 48850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28727e+03 2.37655e+04 1.71014e+04 2.00152e+02 2.80169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37781e+04 -2.49979e+03 -1.48228e+05 5.60859e+02 -1.35789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54142e+04 -8.03749e+04 6.94769e+05 3.05081e+02 -4.60601e+01 Constr. rmsd 3.22788e-06 DD step 24429999 vol min/aver 0.299 load imb.: force 7.9% pme mesh/force 1.231 Step Time 24430000 48860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34124e+03 2.39772e+04 1.69191e+04 1.49739e+02 2.75927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35775e+04 -1.91266e+03 -1.48534e+05 5.73089e+02 -1.35305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51201e+04 -8.01846e+04 6.94756e+05 3.03462e+02 6.83521e+01 Constr. rmsd 3.18429e-06 DD step 24434999 vol min/aver 0.334 load imb.: force 4.8% pme mesh/force 1.157 Step Time 24435000 48870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33531e+03 2.39632e+04 1.68410e+04 2.09641e+02 2.85522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33314e+04 -1.89018e+03 -1.49222e+05 6.00008e+02 -1.35639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55497e+04 -8.00892e+04 6.95262e+05 3.05827e+02 2.25911e+02 Constr. rmsd 3.24901e-06 DD step 24439999 vol min/aver 0.333 load imb.: force 6.7% pme mesh/force 1.203 Step Time 24440000 48880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17323e+03 2.38485e+04 1.69367e+04 1.66357e+02 2.83597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33241e+04 -1.88347e+03 -1.48999e+05 5.77157e+02 -1.35669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41627e+04 -8.15060e+04 6.95459e+05 2.98191e+02 3.17498e+02 Constr. rmsd 3.23218e-06 DD step 24444999 vol min/aver 0.351 load imb.: force 8.5% pme mesh/force 1.215 Step Time 24445000 48890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46899e+03 2.39115e+04 1.68171e+04 1.81181e+02 2.82345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34696e+04 -2.58852e+03 -1.48516e+05 5.57184e+02 -1.35814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51479e+04 -8.06665e+04 6.95520e+05 3.03615e+02 -3.34405e+02 Constr. rmsd 3.34184e-06 DD step 24449999 vol min/aver 0.322 load imb.: force 6.1% pme mesh/force 1.200 Step Time 24450000 48900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39179e+03 2.42587e+04 1.69472e+04 1.77397e+02 2.85955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35311e+04 -2.71807e+03 -1.47599e+05 6.04556e+02 -1.34609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50543e+04 -7.95545e+04 6.95718e+05 3.03099e+02 5.63166e+02 Constr. rmsd 3.29562e-06 DD step 24454999 vol min/aver 0.344 load imb.: force 6.6% pme mesh/force 1.200 Step Time 24455000 48910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38125e+03 2.40596e+04 1.71819e+04 1.70785e+02 2.89847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36335e+04 -2.38329e+03 -1.49230e+05 5.44393e+02 -1.36010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45957e+04 -8.14146e+04 6.95987e+05 3.00575e+02 5.86566e+01 Constr. rmsd 3.09589e-06 DD step 24459999 vol min/aver 0.320 load imb.: force 7.3% pme mesh/force 1.190 Step Time 24460000 48920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27095e+03 2.40389e+04 1.70101e+04 1.86470e+02 2.88208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37945e+04 -2.88251e+03 -1.47782e+05 5.85587e+02 -1.35485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54393e+04 -8.00455e+04 6.96016e+05 3.05219e+02 -4.52895e+02 Constr. rmsd 3.16495e-06 DD step 24464999 vol min/aver 0.304 load imb.: force 6.0% pme mesh/force 1.184 Step Time 24465000 48930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34057e+03 2.39487e+04 1.70088e+04 1.54382e+02 2.85953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38088e+04 -1.93102e+03 -1.49181e+05 5.70832e+02 -1.36038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49166e+04 -8.11215e+04 6.96148e+05 3.02341e+02 1.99689e+02 Constr. rmsd 3.18834e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24469999 vol min/aver 0.290! load imb.: force 7.2% pme mesh/force 1.191 Step Time 24470000 48940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36790e+03 2.39914e+04 1.70044e+04 1.89238e+02 2.72220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37166e+04 -2.14785e+03 -1.48560e+05 5.65176e+02 -1.35585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.36792e+04 -8.19053e+04 6.96375e+05 2.95529e+02 2.36050e+02 Constr. rmsd 3.20999e-06 DD step 24474999 vol min/aver 0.303 load imb.: force 6.1% pme mesh/force 1.221 Step Time 24475000 48950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35584e+03 2.36774e+04 1.68358e+04 1.67447e+02 2.80182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36194e+04 -1.81162e+03 -1.48857e+05 5.97331e+02 -1.35852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46123e+04 -8.12400e+04 6.96414e+05 3.00666e+02 1.51663e+02 Constr. rmsd 3.02791e-06 DD step 24479999 vol min/aver 0.308 load imb.: force 5.6% pme mesh/force 1.223 Step Time 24480000 48960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26251e+03 2.39510e+04 1.69616e+04 1.20583e+02 2.79234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35659e+04 -1.39937e+03 -1.48933e+05 6.25602e+02 -1.35184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52624e+04 -7.99217e+04 6.96541e+05 3.04245e+02 4.37957e+02 Constr. rmsd 3.14563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24484999 vol min/aver 0.282! load imb.: force 6.7% pme mesh/force 1.163 Step Time 24485000 48970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56003e+03 2.38527e+04 1.69119e+04 1.88264e+02 2.93427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34094e+04 -1.69314e+03 -1.49390e+05 5.60156e+02 -1.35485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58631e+04 -7.96222e+04 6.96643e+05 3.07553e+02 -1.22047e+02 Constr. rmsd 3.18486e-06 DD step 24489999 vol min/aver 0.303 load imb.: force 9.5% pme mesh/force 1.184 Step Time 24490000 48980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35907e+03 2.41888e+04 1.68948e+04 1.83798e+02 2.78795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37779e+04 -2.74427e+03 -1.48053e+05 5.82233e+02 -1.35578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44509e+04 -8.11272e+04 6.96869e+05 2.99777e+02 -2.29329e+02 Constr. rmsd 3.19635e-06 DD step 24494999 vol min/aver 0.303 load imb.: force 7.3% pme mesh/force 1.212 Step Time 24495000 48990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32848e+03 2.46106e+04 1.67736e+04 1.69211e+02 2.75453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37972e+04 -2.38800e+03 -1.47796e+05 6.05985e+02 -1.34739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49685e+04 -7.97709e+04 6.97125e+05 3.02627e+02 -1.40743e+02 Constr. rmsd 3.18401e-06 DD step 24499999 vol min/aver 0.306 load imb.: force 5.2% pme mesh/force 1.168 Step Time 24500000 49000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34014e+03 2.34268e+04 1.69616e+04 1.46686e+02 2.90669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36370e+04 -1.58695e+03 -1.50174e+05 5.50780e+02 -1.37066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45552e+04 -8.25103e+04 6.97177e+05 3.00352e+02 1.11517e+02 Constr. rmsd 3.02847e-06 DD step 24504999 vol min/aver 0.340 load imb.: force 4.8% pme mesh/force 1.192 Step Time 24505000 49010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46795e+03 2.38517e+04 1.69221e+04 1.42624e+02 2.80909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35857e+04 -1.74570e+03 -1.50172e+05 5.60953e+02 -1.36749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46453e+04 -8.21034e+04 6.97642e+05 3.00848e+02 6.02801e+02 Constr. rmsd 3.23824e-06 DD step 24509999 vol min/aver 0.338 load imb.: force 8.6% pme mesh/force 1.221 Step Time 24510000 49020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38950e+03 2.36901e+04 1.68269e+04 1.65666e+02 2.85007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34750e+04 -2.28710e+03 -1.48898e+05 5.85496e+02 -1.36153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49357e+04 -8.12171e+04 6.97397e+05 3.02446e+02 -2.36318e+02 Constr. rmsd 3.18304e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24514999 vol min/aver 0.315! load imb.: force 6.5% pme mesh/force 1.195 Step Time 24515000 49030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35970e+03 2.39374e+04 1.68901e+04 1.56904e+02 2.82802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39054e+04 -1.66052e+03 -1.49146e+05 5.36609e+02 -1.36003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56071e+04 -8.03963e+04 6.97794e+05 3.06143e+02 2.66789e+02 Constr. rmsd 3.12877e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24519999 vol min/aver 0.306! load imb.: force 9.2% pme mesh/force 1.206 Step Time 24520000 49040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43255e+03 2.40573e+04 1.70472e+04 1.68503e+02 2.86748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37073e+04 -2.64670e+03 -1.48272e+05 5.93133e+02 -1.35460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49254e+04 -8.05343e+04 6.97914e+05 3.02390e+02 -2.21805e+02 Constr. rmsd 3.13197e-06 DD step 24524999 vol min/aver 0.430 load imb.: force 5.0% pme mesh/force 1.187 Step Time 24525000 49050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45543e+03 2.41007e+04 1.69817e+04 1.75070e+02 2.87980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40706e+04 -1.84725e+03 -1.48847e+05 5.62914e+02 -1.35609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48751e+04 -8.07340e+04 6.98001e+05 3.02113e+02 1.97183e+02 Constr. rmsd 3.19945e-06 DD step 24529999 vol min/aver 0.325 load imb.: force 8.1% pme mesh/force 1.157 Step Time 24530000 49060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33189e+03 2.37919e+04 1.65713e+04 1.79502e+02 2.80136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35111e+04 -1.72704e+03 -1.49365e+05 5.50161e+02 -1.36377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42770e+04 -8.20996e+04 6.98146e+05 2.98820e+02 1.50626e+02 Constr. rmsd 3.14410e-06 DD step 24534999 vol min/aver 0.307 load imb.: force 7.5% pme mesh/force 1.155 Step Time 24535000 49070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41600e+03 2.43844e+04 1.66972e+04 2.14042e+02 2.73996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34940e+04 -3.06350e+03 -1.47389e+05 5.59205e+02 -1.34936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51072e+04 -7.98288e+04 6.98236e+05 3.03390e+02 -3.19683e+02 Constr. rmsd 3.08316e-06 DD step 24539999 vol min/aver 0.340 load imb.: force 6.4% pme mesh/force 1.171 Step Time 24540000 49080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34404e+03 2.40749e+04 1.66642e+04 1.59389e+02 2.77470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33475e+04 -2.01446e+03 -1.49400e+05 5.46191e+02 -1.36199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50482e+04 -8.11503e+04 6.98470e+05 3.03066e+02 -1.26724e+01 Constr. rmsd 3.25194e-06 DD step 24544999 vol min/aver 0.343 load imb.: force 7.8% pme mesh/force 1.190 Step Time 24545000 49090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36663e+03 2.38564e+04 1.67330e+04 1.80996e+02 2.78736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35432e+04 -2.11631e+03 -1.49499e+05 5.97218e+02 -1.36637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55554e+04 -8.10812e+04 6.98573e+05 3.05858e+02 3.91918e+01 Constr. rmsd 3.12344e-06 DD step 24549999 vol min/aver 0.361 load imb.: force 11.7% pme mesh/force 1.208 Step Time 24550000 49100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52754e+03 2.41693e+04 1.67240e+04 1.56442e+02 2.85378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32797e+04 -2.30915e+03 -1.48425e+05 5.86977e+02 -1.34995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52249e+04 -7.97705e+04 6.98742e+05 3.04038e+02 -4.57756e+01 Constr. rmsd 3.24127e-06 DD step 24554999 vol min/aver 0.338 load imb.: force 7.3% pme mesh/force 1.228 Step Time 24555000 49110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33890e+03 2.41433e+04 1.69950e+04 1.43528e+02 2.79893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35509e+04 -2.80034e+03 -1.48607e+05 5.91826e+02 -1.35946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45488e+04 -8.13976e+04 6.98995e+05 3.00316e+02 1.16172e+02 Constr. rmsd 3.06276e-06 DD step 24559999 vol min/aver 0.329 load imb.: force 5.3% pme mesh/force 1.212 Step Time 24560000 49120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46373e+03 2.39605e+04 1.66909e+04 1.69158e+02 2.81183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33482e+04 -2.37170e+03 -1.49235e+05 5.58494e+02 -1.36301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46594e+04 -8.16412e+04 6.99215e+05 3.00925e+02 -4.17083e+02 Constr. rmsd 3.09024e-06 DD step 24564999 vol min/aver 0.328 load imb.: force 6.2% pme mesh/force 1.194 Step Time 24565000 49130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50754e+03 2.43952e+04 1.69044e+04 1.59191e+02 2.83232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33507e+04 -2.75902e+03 -1.48333e+05 6.07962e+02 -1.35036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49592e+04 -8.00773e+04 6.99561e+05 3.02576e+02 4.19651e+02 Constr. rmsd 3.10145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24569999 vol min/aver 0.294! load imb.: force 7.1% pme mesh/force 1.205 Step Time 24570000 49140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30408e+03 2.40575e+04 1.69185e+04 2.01679e+02 2.85459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34393e+04 -2.50417e+03 -1.48265e+05 5.38220e+02 -1.35334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47274e+04 -8.06069e+04 6.99448e+05 3.01300e+02 2.12449e+02 Constr. rmsd 3.11567e-06 DD step 24574999 vol min/aver 0.350 load imb.: force 5.1% pme mesh/force 1.215 Step Time 24575000 49150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40589e+03 2.35808e+04 1.67043e+04 2.12958e+02 2.85995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32828e+04 -2.08196e+03 -1.49067e+05 5.35980e+02 -1.36132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52124e+04 -8.09196e+04 6.99593e+05 3.03970e+02 6.62792e+02 Constr. rmsd 3.11895e-06 DD step 24579999 vol min/aver 0.336 load imb.: force 6.6% pme mesh/force 1.183 Step Time 24580000 49160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29411e+03 2.34040e+04 1.69759e+04 1.97559e+02 2.81588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32431e+04 -2.36434e+03 -1.48887e+05 5.62565e+02 -1.36244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43723e+04 -8.18719e+04 6.99553e+05 2.99345e+02 -3.37638e+01 Constr. rmsd 3.21632e-06 DD step 24584999 vol min/aver 0.323 load imb.: force 5.7% pme mesh/force 1.192 Step Time 24585000 49170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53860e+03 2.41340e+04 1.68353e+04 1.75654e+02 2.94304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34514e+04 -2.36864e+03 -1.47581e+05 5.76537e+02 -1.34198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54504e+04 -7.87476e+04 6.99722e+05 3.05280e+02 2.02610e+02 Constr. rmsd 3.17022e-06 DD step 24589999 vol min/aver 0.356 load imb.: force 7.1% pme mesh/force 1.228 Step Time 24590000 49180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49953e+03 2.41137e+04 1.69249e+04 1.61667e+02 2.67775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37510e+04 -2.34595e+03 -1.48861e+05 5.57715e+02 -1.36023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60499e+04 -7.99732e+04 6.99889e+05 3.08581e+02 -8.00117e+02 Constr. rmsd 3.12173e-06 DD step 24594999 vol min/aver 0.321 load imb.: force 7.5% pme mesh/force 1.198 Step Time 24595000 49190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49159e+03 2.40021e+04 1.69349e+04 1.52952e+02 2.81357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38525e+04 -2.11861e+03 -1.49053e+05 5.92234e+02 -1.36037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51886e+04 -8.08484e+04 7.00124e+05 3.03839e+02 -1.19727e+02 Constr. rmsd 3.20239e-06 DD step 24599999 vol min/aver 0.316 load imb.: force 8.0% pme mesh/force 1.206 Step Time 24600000 49200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29297e+03 2.38349e+04 1.68323e+04 1.44172e+02 2.70829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35138e+04 -2.00539e+03 -1.49782e+05 5.69362e+02 -1.36919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50751e+04 -8.18444e+04 7.00157e+05 3.03214e+02 1.76178e+02 Constr. rmsd 3.05713e-06 DD step 24604999 vol min/aver 0.325 load imb.: force 5.3% pme mesh/force 1.214 Step Time 24605000 49210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28757e+03 2.39338e+04 1.68497e+04 1.65548e+02 2.82611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34938e+04 -3.28588e+03 -1.48064e+05 5.90571e+02 -1.36191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52285e+04 -8.09620e+04 7.00508e+05 3.04059e+02 -7.74523e+02 Constr. rmsd 3.22897e-06 DD step 24609999 vol min/aver 0.324 load imb.: force 7.3% pme mesh/force 1.207 Step Time 24610000 49220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23680e+03 2.38845e+04 1.68360e+04 1.88131e+02 2.77777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34872e+04 -2.43624e+03 -1.49167e+05 5.65766e+02 -1.36602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51154e+04 -8.14861e+04 7.00609e+05 3.03436e+02 6.65944e+01 Constr. rmsd 3.05967e-06 DD step 24614999 vol min/aver 0.342 load imb.: force 4.4% pme mesh/force 1.211 Step Time 24615000 49230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33796e+03 2.39580e+04 1.68796e+04 1.67939e+02 2.82171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36299e+04 -2.11303e+03 -1.49290e+05 5.51082e+02 -1.36317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51242e+04 -8.11923e+04 7.00930e+05 3.03485e+02 8.64266e+01 Constr. rmsd 3.02368e-06 DD step 24619999 vol min/aver 0.321 load imb.: force 4.8% pme mesh/force 1.168 Step Time 24620000 49240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43977e+03 2.38548e+04 1.68248e+04 1.78393e+02 2.93549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39644e+04 -1.22608e+03 -1.49667e+05 6.19765e+02 -1.36004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45635e+04 -8.14410e+04 7.01070e+05 3.00397e+02 5.50851e+02 Constr. rmsd 3.18092e-06 DD step 24624999 vol min/aver 0.328 load imb.: force 13.5% pme mesh/force 1.196 Step Time 24625000 49250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28166e+03 2.42778e+04 1.68437e+04 1.74593e+02 2.82793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37139e+04 -2.50940e+03 -1.48890e+05 5.30835e+02 -1.36177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43392e+04 -8.18379e+04 7.01394e+05 2.99163e+02 1.11133e+02 Constr. rmsd 3.08075e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24629999 vol min/aver 0.299! load imb.: force 8.3% pme mesh/force 1.179 Step Time 24630000 49260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40115e+03 2.43722e+04 1.68187e+04 1.39764e+02 2.83753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37267e+04 -2.03657e+03 -1.47980e+05 5.67404e+02 -1.34606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62246e+04 -7.83818e+04 7.01352e+05 3.09543e+02 5.00672e+02 Constr. rmsd 3.40328e-06 DD step 24634999 vol min/aver 0.333 load imb.: force 7.3% pme mesh/force 1.208 Step Time 24635000 49270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23289e+03 2.40056e+04 1.66354e+04 1.69577e+02 2.83326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36589e+04 -1.99247e+03 -1.48852e+05 5.71354e+02 -1.36055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55992e+04 -8.04558e+04 7.01424e+05 3.06099e+02 1.35221e+02 Constr. rmsd 3.17699e-06 DD step 24639999 vol min/aver 0.325 load imb.: force 5.4% pme mesh/force 1.222 Step Time 24640000 49280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49730e+03 2.40929e+04 1.67802e+04 1.66536e+02 2.81501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38165e+04 -2.32749e+03 -1.48241e+05 5.97864e+02 -1.35435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46582e+04 -8.07766e+04 7.01355e+05 3.00919e+02 -4.27620e+02 Constr. rmsd 3.20700e-06 DD step 24644999 vol min/aver 0.319 load imb.: force 6.2% pme mesh/force 1.238 Step Time 24645000 49290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25451e+03 2.39961e+04 1.68392e+04 1.55557e+02 2.83856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36214e+04 -1.65220e+03 -1.49181e+05 5.33030e+02 -1.35838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50815e+04 -8.07562e+04 7.01604e+05 3.03249e+02 1.78709e+02 Constr. rmsd 3.15606e-06 DD step 24649999 vol min/aver 0.310 load imb.: force 7.7% pme mesh/force 1.205 Step Time 24650000 49300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26889e+03 2.41292e+04 1.68059e+04 1.48591e+02 2.80344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36233e+04 -2.44258e+03 -1.48660e+05 5.71345e+02 -1.35999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54495e+04 -8.05493e+04 7.01862e+05 3.05275e+02 -1.87106e+02 Constr. rmsd 3.11888e-06 DD step 24654999 vol min/aver 0.304 load imb.: force 13.6% pme mesh/force 1.209 Step Time 24655000 49310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51998e+03 2.39470e+04 1.66140e+04 1.61321e+02 2.72157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34989e+04 -2.53879e+03 -1.49539e+05 5.93007e+02 -1.37020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52397e+04 -8.17798e+04 7.02014e+05 3.04120e+02 -6.58182e+02 Constr. rmsd 3.11334e-06 DD step 24659999 vol min/aver 0.301 load imb.: force 5.8% pme mesh/force 1.195 Step Time 24660000 49320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46826e+03 2.38526e+04 1.68386e+04 1.98506e+02 2.79282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32915e+04 -2.66301e+03 -1.47580e+05 5.71911e+02 -1.34812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49810e+04 -7.98308e+04 7.02002e+05 3.02696e+02 -8.96107e+01 Constr. rmsd 3.26190e-06 DD step 24664999 vol min/aver 0.306 load imb.: force 4.8% pme mesh/force 1.184 Step Time 24665000 49330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55555e+03 2.37598e+04 1.68123e+04 1.69525e+02 2.84512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29547e+04 -1.87335e+03 -1.49415e+05 5.81841e+02 -1.35519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52431e+04 -8.02761e+04 7.02177e+05 3.04139e+02 -1.20970e+02 Constr. rmsd 3.13745e-06 DD step 24669999 vol min/aver 0.312 load imb.: force 5.2% pme mesh/force 1.268 Step Time 24670000 49340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39738e+03 2.40497e+04 1.67776e+04 1.62645e+02 2.82612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31314e+04 -2.62280e+03 -1.49092e+05 5.74405e+02 -1.36058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52688e+04 -8.07890e+04 7.02539e+05 3.04280e+02 -1.60729e+02 Constr. rmsd 3.19859e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24674999 vol min/aver 0.289! load imb.: force 9.7% pme mesh/force 1.226 Step Time 24675000 49350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23932e+03 2.36499e+04 1.65837e+04 1.41524e+02 2.70839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30628e+04 -2.13243e+03 -1.49798e+05 5.99450e+02 -1.37071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47812e+04 -8.22898e+04 7.02568e+05 3.01596e+02 -4.00405e+01 Constr. rmsd 3.12355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24679999 vol min/aver 0.318! load imb.: force 7.5% pme mesh/force 1.205 Step Time 24680000 49360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22395e+03 2.46582e+04 1.68206e+04 1.63779e+02 2.94603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35111e+04 -2.58606e+03 -1.48536e+05 5.85545e+02 -1.35235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51064e+04 -8.01284e+04 7.02818e+05 3.03386e+02 4.48168e+02 Constr. rmsd 3.15042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24684999 vol min/aver 0.304! load imb.: force 4.6% pme mesh/force 1.216 Step Time 24685000 49370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17942e+03 2.45760e+04 1.66702e+04 1.67818e+02 2.94190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32602e+04 -1.24682e+03 -1.49988e+05 5.33435e+02 -1.35426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53358e+04 -8.00905e+04 7.03005e+05 3.04649e+02 3.56602e+02 Constr. rmsd 3.15870e-06 DD step 24689999 vol min/aver 0.308 load imb.: force 8.4% pme mesh/force 1.220 Step Time 24690000 49380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41822e+03 2.41882e+04 1.66778e+04 1.74827e+02 2.75614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27391e+04 -2.13084e+03 -1.49401e+05 5.47795e+02 -1.35508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51874e+04 -8.03203e+04 7.03150e+05 3.03832e+02 1.96825e+02 Constr. rmsd 3.34009e-06 DD step 24694999 vol min/aver 0.342 load imb.: force 5.2% pme mesh/force 1.187 Step Time 24695000 49390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36930e+03 2.42763e+04 1.66784e+04 1.63478e+02 2.85457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29935e+04 -1.82308e+03 -1.49089e+05 5.63830e+02 -1.35000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48825e+04 -8.01170e+04 7.03337e+05 3.02153e+02 3.48726e+01 Constr. rmsd 3.30289e-06 DD step 24699999 vol min/aver 0.362 load imb.: force 6.9% pme mesh/force 1.186 Step Time 24700000 49400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36761e+03 2.41289e+04 1.68133e+04 1.40451e+02 2.80708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30909e+04 -2.45021e+03 -1.49012e+05 5.77806e+02 -1.35718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48093e+04 -8.09085e+04 7.03536e+05 3.01751e+02 8.77584e+01 Constr. rmsd 2.99924e-06 DD step 24704999 vol min/aver 0.330 load imb.: force 8.0% pme mesh/force 1.193 Step Time 24705000 49410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35262e+03 2.43095e+04 1.67674e+04 1.85730e+02 2.85260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30800e+04 -2.48776e+03 -1.48096e+05 5.75170e+02 -1.34620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49346e+04 -7.96857e+04 7.03420e+05 3.02440e+02 -1.46300e+02 Constr. rmsd 3.26968e-06 DD step 24709999 vol min/aver 0.332 load imb.: force 4.9% pme mesh/force 1.215 Step Time 24710000 49420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22929e+03 2.39547e+04 1.67644e+04 1.91038e+02 2.73508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29882e+04 -1.83797e+03 -1.49198e+05 5.78458e+02 -1.35571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54290e+04 -8.01423e+04 7.03558e+05 3.05163e+02 -4.57696e+01 Constr. rmsd 3.26727e-06 DD step 24714999 vol min/aver 0.425 load imb.: force 7.0% pme mesh/force 1.224 Step Time 24715000 49430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50704e+03 2.42038e+04 1.68710e+04 1.78959e+02 2.81618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34269e+04 -1.93982e+03 -1.48812e+05 5.88113e+02 -1.35014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52591e+04 -7.97546e+04 7.03882e+05 3.04227e+02 -3.02164e+01 Constr. rmsd 3.25887e-06 DD step 24719999 vol min/aver 0.340 load imb.: force 5.4% pme mesh/force 1.205 Step Time 24720000 49440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36289e+03 2.37979e+04 1.70211e+04 1.89200e+02 2.87682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34651e+04 -2.74474e+03 -1.47603e+05 5.73176e+02 -1.34991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53285e+04 -7.96629e+04 7.04030e+05 3.04609e+02 -2.95610e+02 Constr. rmsd 3.30911e-06 DD step 24724999 vol min/aver 0.365 load imb.: force 7.8% pme mesh/force 1.195 Step Time 24725000 49450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18948e+03 2.37288e+04 1.68369e+04 2.06072e+02 2.74040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34174e+04 -2.56936e+03 -1.48662e+05 6.10570e+02 -1.36337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51948e+04 -8.11422e+04 7.04090e+05 3.03873e+02 -2.96340e+02 Constr. rmsd 3.21059e-06 DD step 24729999 vol min/aver 0.368 load imb.: force 6.2% pme mesh/force 1.200 Step Time 24730000 49460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41615e+03 2.38618e+04 1.66807e+04 1.99029e+02 2.76614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30924e+04 -2.72356e+03 -1.48027e+05 5.75951e+02 -1.35344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46125e+04 -8.07311e+04 7.04173e+05 3.00667e+02 -3.72153e+02 Constr. rmsd 3.22339e-06 DD step 24734999 vol min/aver 0.401 load imb.: force 6.3% pme mesh/force 1.198 Step Time 24735000 49470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38710e+03 2.39106e+04 1.67966e+04 1.64325e+02 2.74472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27827e+04 -2.13110e+03 -1.49732e+05 5.68467e+02 -1.36074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51163e+04 -8.09575e+04 7.04496e+05 3.03440e+02 -4.59733e+02 Constr. rmsd 3.32393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24739999 vol min/aver 0.290! load imb.: force 5.7% pme mesh/force 1.167 Step Time 24740000 49480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34717e+03 2.38099e+04 1.68493e+04 1.49381e+02 2.88500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32764e+04 -1.76931e+03 -1.49698e+05 5.62833e+02 -1.36141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49303e+04 -8.12103e+04 7.04903e+05 3.02417e+02 2.79852e+02 Constr. rmsd 3.17874e-06 DD step 24744999 vol min/aver 0.349 load imb.: force 5.6% pme mesh/force 1.216 Step Time 24745000 49490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19455e+03 2.42141e+04 1.69818e+04 1.68222e+02 2.83500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34233e+04 -3.05898e+03 -1.47707e+05 5.78481e+02 -1.35217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48517e+04 -8.03651e+04 7.04976e+05 3.01984e+02 -1.32326e+02 Constr. rmsd 3.16733e-06 DD step 24749999 vol min/aver 0.385 load imb.: force 7.4% pme mesh/force 1.214 Step Time 24750000 49500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30138e+03 2.37769e+04 1.68327e+04 1.69014e+02 2.73637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31395e+04 -2.32703e+03 -1.49162e+05 5.79588e+02 -1.36232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46154e+04 -8.16170e+04 7.05308e+05 3.00683e+02 2.29456e+02 Constr. rmsd 3.15891e-06 DD step 24754999 vol min/aver 0.488 load imb.: force 8.9% pme mesh/force 1.221 Step Time 24755000 49510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35718e+03 2.40753e+04 1.68455e+04 1.59534e+02 2.80703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33344e+04 -2.37708e+03 -1.48987e+05 5.87073e+02 -1.35866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53555e+04 -8.05109e+04 7.05389e+05 3.04758e+02 -1.05481e+02 Constr. rmsd 3.29263e-06 DD step 24759999 vol min/aver 0.414 load imb.: force 7.2% pme mesh/force 1.209 Step Time 24760000 49520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35626e+03 2.42769e+04 1.69032e+04 2.01894e+02 2.76535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38549e+04 -1.56628e+03 -1.49597e+05 5.46256e+02 -1.35968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43643e+04 -8.16038e+04 7.05537e+05 2.99301e+02 3.17706e+02 Constr. rmsd 2.96577e-06 DD step 24764999 vol min/aver 0.461 load imb.: force 5.7% pme mesh/force 1.209 Step Time 24765000 49530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33639e+03 2.42765e+04 1.70061e+04 1.94168e+02 2.83989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36188e+04 -1.98615e+03 -1.48306e+05 5.35324e+02 -1.34722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58578e+04 -7.88644e+04 7.05615e+05 3.07523e+02 4.79114e+02 Constr. rmsd 3.28464e-06 DD step 24769999 vol min/aver 0.355 load imb.: force 8.1% pme mesh/force 1.221 Step Time 24770000 49540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46638e+03 2.38425e+04 1.68479e+04 1.80576e+02 2.82597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33650e+04 -2.19327e+03 -1.49090e+05 5.78025e+02 -1.35907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50886e+04 -8.08180e+04 7.05727e+05 3.03288e+02 2.93465e+02 Constr. rmsd 3.21629e-06 DD step 24774999 vol min/aver 0.357 load imb.: force 4.9% pme mesh/force 1.235 Step Time 24775000 49550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46217e+03 2.39186e+04 1.70100e+04 2.02604e+02 2.78134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36471e+04 -2.46983e+03 -1.48237e+05 6.06657e+02 -1.35373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49248e+04 -8.04481e+04 7.05796e+05 3.02387e+02 -4.56540e+02 Constr. rmsd 3.21047e-06 DD step 24779999 vol min/aver 0.371 load imb.: force 5.8% pme mesh/force 1.249 Step Time 24780000 49560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22849e+03 2.41462e+04 1.68328e+04 1.63503e+02 2.85002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34144e+04 -2.07793e+03 -1.47884e+05 5.55512e+02 -1.34600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57566e+04 -7.88430e+04 7.05901e+05 3.06966e+02 1.82039e+02 Constr. rmsd 3.27176e-06 DD step 24784999 vol min/aver 0.434 load imb.: force 9.9% pme mesh/force 1.197 Step Time 24785000 49570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31400e+03 2.39265e+04 1.70821e+04 1.54195e+02 2.74101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37069e+04 -2.05890e+03 -1.47894e+05 5.72557e+02 -1.34869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52916e+04 -7.95775e+04 7.06096e+05 3.04406e+02 1.88033e+02 Constr. rmsd 3.26643e-06 DD step 24789999 vol min/aver 0.385 load imb.: force 14.7% pme mesh/force 1.187 Step Time 24790000 49580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27561e+03 2.37776e+04 1.71185e+04 1.80931e+02 2.77505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39450e+04 -1.09422e+03 -1.49011e+05 5.73462e+02 -1.35349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49031e+04 -8.04463e+04 7.06259e+05 3.02267e+02 2.29578e+02 Constr. rmsd 3.25194e-06 DD step 24794999 vol min/aver 0.411 load imb.: force 8.4% pme mesh/force 1.257 Step Time 24795000 49590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46068e+03 2.41223e+04 1.70849e+04 1.87210e+02 2.79837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39259e+04 -1.53297e+03 -1.48892e+05 5.90488e+02 -1.35107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57597e+04 -7.93477e+04 7.06272e+05 3.06983e+02 3.64974e+02 Constr. rmsd 3.19010e-06 DD step 24799999 vol min/aver 0.435 load imb.: force 5.4% pme mesh/force 1.230 Step Time 24800000 49600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17024e+03 2.36780e+04 1.71353e+04 1.65941e+02 2.86081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36490e+04 -2.77314e+03 -1.47697e+05 5.48684e+02 -1.35560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43302e+04 -8.12303e+04 7.06459e+05 2.99113e+02 -6.17992e+02 Constr. rmsd 3.09318e-06 DD step 24804999 vol min/aver 0.395 load imb.: force 7.4% pme mesh/force 1.228 Step Time 24805000 49610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40478e+03 2.39387e+04 1.68788e+04 1.82713e+02 2.88959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38396e+04 -1.94171e+03 -1.49329e+05 5.46369e+02 -1.36269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50891e+04 -8.11799e+04 7.06917e+05 3.03291e+02 5.15503e+02 Constr. rmsd 3.09330e-06 DD step 24809999 vol min/aver 0.330 load imb.: force 6.4% pme mesh/force 1.209 Step Time 24810000 49620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36929e+03 2.43621e+04 1.68191e+04 1.63666e+02 2.62672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36881e+04 -2.58469e+03 -1.48194e+05 5.79057e+02 -1.35547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46471e+04 -8.08998e+04 7.06819e+05 3.00857e+02 -3.61308e+02 Constr. rmsd 3.20916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24814999 vol min/aver 0.309! load imb.: force 6.3% pme mesh/force 1.238 Step Time 24815000 49630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25873e+03 2.38296e+04 1.70003e+04 1.59110e+02 2.77161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37831e+04 -2.50667e+03 -1.48666e+05 5.83017e+02 -1.36353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40612e+04 -8.22918e+04 7.07245e+05 2.97632e+02 -3.99811e+02 Constr. rmsd 3.18337e-06 DD step 24819999 vol min/aver 0.318 load imb.: force 5.1% pme mesh/force 1.225 Step Time 24820000 49640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37161e+03 2.37227e+04 1.69790e+04 1.50395e+02 2.79879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36939e+04 -2.57747e+03 -1.48410e+05 5.81130e+02 -1.36078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49866e+04 -8.10913e+04 7.07355e+05 3.02727e+02 -5.39611e+02 Constr. rmsd 3.29592e-06 DD step 24824999 vol min/aver 0.325 load imb.: force 5.2% pme mesh/force 1.194 Step Time 24825000 49650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20255e+03 2.39864e+04 1.70049e+04 1.49543e+02 2.82424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38837e+04 -1.78139e+03 -1.48220e+05 5.81517e+02 -1.35136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46973e+04 -8.04386e+04 7.07396e+05 3.01134e+02 2.09904e+02 Constr. rmsd 3.29585e-06 DD step 24829999 vol min/aver 0.320 load imb.: force 10.1% pme mesh/force 1.226 Step Time 24830000 49660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39335e+03 2.38789e+04 1.69367e+04 1.63937e+02 2.81598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37856e+04 -1.64081e+03 -1.49333e+05 5.74797e+02 -1.35996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49653e+04 -8.10305e+04 7.07392e+05 3.02610e+02 2.03470e+02 Constr. rmsd 3.13220e-06 DD step 24834999 vol min/aver 0.364 load imb.: force 5.0% pme mesh/force 1.216 Step Time 24835000 49670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34925e+03 2.39917e+04 1.67702e+04 1.82342e+02 2.94786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37875e+04 -2.91624e+03 -1.47369e+05 5.74224e+02 -1.35257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53541e+04 -7.99034e+04 7.07470e+05 3.04750e+02 6.13709e+01 Constr. rmsd 3.24036e-06 DD step 24839999 vol min/aver 0.342 load imb.: force 8.1% pme mesh/force 1.233 Step Time 24840000 49680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42442e+03 2.43629e+04 1.68002e+04 1.95035e+02 2.80241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40268e+04 -2.05107e+03 -1.47738e+05 5.92282e+02 -1.34639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49210e+04 -7.97180e+04 7.07763e+05 3.02366e+02 2.86993e+02 Constr. rmsd 3.13132e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24844999 vol min/aver 0.306! load imb.: force 7.4% pme mesh/force 1.212 Step Time 24845000 49690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40200e+03 2.36814e+04 1.69465e+04 1.76346e+02 2.84082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37606e+04 -2.63940e+03 -1.48099e+05 5.76317e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52287e+04 -8.06472e+04 7.08040e+05 3.04060e+02 -4.52024e+02 Constr. rmsd 3.21976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24849999 vol min/aver 0.295! load imb.: force 7.6% pme mesh/force 1.231 Step Time 24850000 49700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38186e+03 2.38223e+04 1.67143e+04 1.79165e+02 2.77402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38052e+04 -2.71849e+03 -1.47962e+05 5.68889e+02 -1.36046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49219e+04 -8.11237e+04 7.08250e+05 3.02370e+02 -2.68979e+02 Constr. rmsd 3.16958e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24854999 vol min/aver 0.306! load imb.: force 6.9% pme mesh/force 1.228 Step Time 24855000 49710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46987e+03 2.40751e+04 1.68769e+04 1.75836e+02 2.90117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32843e+04 -1.93780e+03 -1.47946e+05 5.91643e+02 -1.34078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50710e+04 -7.90070e+04 7.08378e+05 3.03191e+02 1.27567e+02 Constr. rmsd 3.05745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24859999 vol min/aver 0.299! load imb.: force 9.7% pme mesh/force 1.212 Step Time 24860000 49720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35687e+03 2.40877e+04 1.68384e+04 1.65902e+02 2.89563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35623e+04 -2.24364e+03 -1.48538e+05 6.12899e+02 -1.35387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48276e+04 -8.05594e+04 7.08508e+05 3.01851e+02 5.90572e+02 Constr. rmsd 3.15454e-06 DD step 24864999 vol min/aver 0.397 load imb.: force 5.4% pme mesh/force 1.198 Step Time 24865000 49730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21985e+03 2.41311e+04 1.68336e+04 1.75024e+02 2.70041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37217e+04 -1.78896e+03 -1.49482e+05 5.70236e+02 -1.36363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45072e+04 -8.18555e+04 7.08759e+05 3.00087e+02 2.71798e+02 Constr. rmsd 3.13988e-06 DD step 24869999 vol min/aver 0.375 load imb.: force 5.5% pme mesh/force 1.200 Step Time 24870000 49740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42055e+03 2.39707e+04 1.65855e+04 1.70946e+02 2.83296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33100e+04 -2.32049e+03 -1.49224e+05 5.85602e+02 -1.36288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44160e+04 -8.18722e+04 7.08916e+05 2.99585e+02 2.23857e+02 Constr. rmsd 3.11838e-06 DD step 24874999 vol min/aver 0.314 load imb.: force 6.7% pme mesh/force 1.161 Step Time 24875000 49750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25746e+03 2.40324e+04 1.69506e+04 1.49621e+02 2.82803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36570e+04 -1.10306e+03 -1.49832e+05 5.83099e+02 -1.35791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58480e+04 -7.99433e+04 7.09026e+05 3.07469e+02 6.81338e+01 Constr. rmsd 3.29791e-06 DD step 24879999 vol min/aver 0.309 load imb.: force 5.9% pme mesh/force 1.201 Step Time 24880000 49760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41690e+03 2.43072e+04 1.67650e+04 1.75512e+02 2.78366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35061e+04 -2.30217e+03 -1.49105e+05 5.70721e+02 -1.35894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50726e+04 -8.08215e+04 7.09023e+05 3.03200e+02 -2.40777e+02 Constr. rmsd 3.26173e-06 DD step 24884999 vol min/aver 0.320 load imb.: force 5.2% pme mesh/force 1.229 Step Time 24885000 49770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47535e+03 2.41149e+04 1.67947e+04 1.85635e+02 2.79525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32739e+04 -2.28216e+03 -1.48024e+05 5.78142e+02 -1.34636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52650e+04 -7.93712e+04 7.09209e+05 3.04259e+02 -8.51555e+02 Constr. rmsd 3.28043e-06 DD step 24889999 vol min/aver 0.334 load imb.: force 9.3% pme mesh/force 1.191 Step Time 24890000 49780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28873e+03 2.41464e+04 1.67948e+04 1.67433e+02 2.82863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36680e+04 -2.63456e+03 -1.48624e+05 5.87839e+02 -1.36113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54048e+04 -8.07083e+04 7.09437e+05 3.05029e+02 5.51945e+01 Constr. rmsd 3.24692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24894999 vol min/aver 0.303! load imb.: force 7.1% pme mesh/force 1.190 Step Time 24895000 49790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29208e+03 2.38702e+04 1.68742e+04 1.87253e+02 2.81103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35096e+04 -2.08999e+03 -1.49412e+05 5.39573e+02 -1.36438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48031e+04 -8.16345e+04 7.09927e+05 3.01716e+02 2.94704e+02 Constr. rmsd 3.15538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24899999 vol min/aver 0.301! load imb.: force 7.5% pme mesh/force 1.185 Step Time 24900000 49800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36364e+03 2.39897e+04 1.67899e+04 1.70166e+02 2.67594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38302e+04 -1.96718e+03 -1.47583e+05 6.04392e+02 -1.34786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44758e+04 -8.03105e+04 7.09728e+05 2.99915e+02 -2.30685e+02 Constr. rmsd 3.25409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24904999 vol min/aver 0.293! load imb.: force 7.1% pme mesh/force 1.198 Step Time 24905000 49810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26509e+03 2.41268e+04 1.67614e+04 1.87961e+02 2.74684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36714e+04 -2.45330e+03 -1.48375e+05 5.83963e+02 -1.35827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51988e+04 -8.06284e+04 7.09866e+05 3.03895e+02 -4.32132e+02 Constr. rmsd 3.19964e-06 DD step 24909999 vol min/aver 0.319 load imb.: force 4.9% pme mesh/force 1.211 Step Time 24910000 49820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33084e+03 2.39233e+04 1.65972e+04 1.33716e+02 2.74562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34746e+04 -2.89404e+03 -1.48526e+05 5.47747e+02 -1.36616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48051e+04 -8.18111e+04 7.10286e+05 3.01727e+02 -3.63907e+02 Constr. rmsd 3.20398e-06 DD step 24914999 vol min/aver 0.332 load imb.: force 7.9% pme mesh/force 1.199 Step Time 24915000 49830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38235e+03 2.39228e+04 1.69924e+04 1.55767e+02 2.82390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34313e+04 -2.58060e+03 -1.48656e+05 5.63086e+02 -1.35828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51917e+04 -8.06360e+04 7.10402e+05 3.03856e+02 3.16580e+01 Constr. rmsd 3.33907e-06 DD step 24919999 vol min/aver 0.327 load imb.: force 8.3% pme mesh/force 1.222 Step Time 24920000 49840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33883e+03 2.43058e+04 1.67554e+04 1.93561e+02 2.80499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34225e+04 -2.43393e+03 -1.47651e+05 5.68347e+02 -1.34540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53277e+04 -7.92127e+04 7.10480e+05 3.04605e+02 2.60513e+02 Constr. rmsd 3.14629e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24924999 vol min/aver 0.284! load imb.: force 6.4% pme mesh/force 1.212 Step Time 24925000 49850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42741e+03 2.43859e+04 1.66357e+04 2.37374e+02 2.80598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32617e+04 -1.42509e+03 -1.49785e+05 5.50747e+02 -1.35429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57218e+04 -7.97071e+04 7.10754e+05 3.06774e+02 3.05920e+02 Constr. rmsd 3.28634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24929999 vol min/aver 0.287! load imb.: force 7.8% pme mesh/force 1.219 Step Time 24930000 49860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28690e+03 2.42912e+04 1.69108e+04 1.73818e+02 2.69965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33646e+04 -2.71261e+03 -1.47665e+05 5.92597e+02 -1.34788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53239e+04 -7.94636e+04 7.10747e+05 3.04584e+02 -3.61579e+02 Constr. rmsd 3.19744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24934999 vol min/aver 0.296! load imb.: force 7.0% pme mesh/force 1.215 Step Time 24935000 49870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20882e+03 2.43683e+04 1.68500e+04 1.41619e+02 2.79083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32764e+04 -2.16069e+03 -1.48875e+05 5.90440e+02 -1.35362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52772e+04 -8.00846e+04 7.10997e+05 3.04327e+02 -1.04473e+00 Constr. rmsd 3.22249e-06 DD step 24939999 vol min/aver 0.304 load imb.: force 5.5% pme mesh/force 1.248 Step Time 24940000 49880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43952e+03 2.41619e+04 1.69121e+04 1.83831e+02 2.81590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31822e+04 -2.44591e+03 -1.48463e+05 5.41182e+02 -1.35037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53965e+04 -7.96402e+04 7.11086e+05 3.04983e+02 -4.12514e+02 Constr. rmsd 3.17324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24944999 vol min/aver 0.305! load imb.: force 6.6% pme mesh/force 1.184 Step Time 24945000 49890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23644e+03 2.38417e+04 1.65843e+04 1.41629e+02 2.78750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28651e+04 -2.03463e+03 -1.50596e+05 5.43295e+02 -1.37361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47226e+04 -8.26383e+04 7.11308e+05 3.01273e+02 -1.59446e+01 Constr. rmsd 3.20691e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24949999 vol min/aver 0.296! load imb.: force 7.2% pme mesh/force 1.204 Step Time 24950000 49900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43857e+03 2.40081e+04 1.66228e+04 2.04676e+02 2.81427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31488e+04 -2.44289e+03 -1.48890e+05 5.60710e+02 -1.35832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46786e+04 -8.11534e+04 7.11532e+05 3.01031e+02 -2.64208e+02 Constr. rmsd 3.14615e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24954999 vol min/aver 0.298! load imb.: force 7.4% pme mesh/force 1.185 Step Time 24955000 49910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34629e+03 2.40553e+04 1.67186e+04 1.84757e+02 2.64753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33136e+04 -2.18340e+03 -1.49360e+05 5.92764e+02 -1.36311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48047e+04 -8.15066e+04 7.11727e+05 3.01725e+02 2.61682e+00 Constr. rmsd 3.17591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24959999 vol min/aver 0.314! load imb.: force 5.7% pme mesh/force 1.198 Step Time 24960000 49920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33569e+03 2.39356e+04 1.67958e+04 1.74490e+02 2.81663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33840e+04 -2.40662e+03 -1.48401e+05 5.68386e+02 -1.35565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52715e+04 -8.02938e+04 7.11781e+05 3.04295e+02 -3.46455e+02 Constr. rmsd 3.20459e-06 DD step 24964999 vol min/aver 0.313 load imb.: force 6.1% pme mesh/force 1.214 Step Time 24965000 49930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50235e+03 2.40681e+04 1.66569e+04 2.25493e+02 2.82782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36361e+04 -2.25068e+03 -1.48219e+05 5.40954e+02 -1.35284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61131e+04 -7.91710e+04 7.11760e+05 3.08929e+02 -1.88728e+02 Constr. rmsd 3.23404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24969999 vol min/aver 0.289! load imb.: force 8.3% pme mesh/force 1.214 Step Time 24970000 49940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50617e+03 2.37792e+04 1.68823e+04 2.00597e+02 2.81910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35573e+04 -2.05097e+03 -1.48425e+05 5.71540e+02 -1.35275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52245e+04 -8.00503e+04 7.11951e+05 3.04036e+02 -3.12029e+01 Constr. rmsd 3.19628e-06 DD step 24974999 vol min/aver 0.309 load imb.: force 16.7% pme mesh/force 1.218 Step Time 24975000 49950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20556e+03 2.43031e+04 1.68758e+04 1.85756e+02 2.79486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36966e+04 -2.41606e+03 -1.47894e+05 5.86755e+02 -1.35054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52629e+04 -7.97915e+04 7.12177e+05 3.04248e+02 8.87390e+02 Constr. rmsd 3.15222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24979999 vol min/aver 0.305! load imb.: force 5.7% pme mesh/force 1.196 Step Time 24980000 49960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43962e+03 2.38355e+04 1.67720e+04 1.43115e+02 2.75397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34162e+04 -2.24173e+03 -1.49128e+05 5.44368e+02 -1.36298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53826e+04 -8.09150e+04 7.12519e+05 3.04907e+02 6.10012e+01 Constr. rmsd 3.35398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24984999 vol min/aver 0.305! load imb.: force 6.8% pme mesh/force 1.220 Step Time 24985000 49970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42514e+03 2.40444e+04 1.67866e+04 2.12384e+02 2.67667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34704e+04 -1.66729e+03 -1.50519e+05 5.72031e+02 -1.36939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49233e+04 -8.20157e+04 7.12584e+05 3.02378e+02 -3.49668e+02 Constr. rmsd 3.10202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 24989999 vol min/aver 0.329! load imb.: force 9.9% pme mesh/force 1.206 Step Time 24990000 49980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41176e+03 2.39800e+04 1.68804e+04 1.68455e+02 2.84415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34770e+04 -2.36855e+03 -1.48906e+05 5.63458e+02 -1.35903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54254e+04 -8.04778e+04 7.12721e+05 3.05143e+02 3.65170e+02 Constr. rmsd 3.38138e-06 DD step 24994999 vol min/aver 0.317 load imb.: force 7.5% pme mesh/force 1.218 Step Time 24995000 49990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32671e+03 2.40365e+04 1.67597e+04 1.64189e+02 2.90098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31779e+04 -1.92241e+03 -1.48889e+05 6.08192e+02 -1.35193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52333e+04 -7.99596e+04 7.12726e+05 3.04085e+02 4.50663e+02 Constr. rmsd 3.16883e-06 DD step 24999999 vol min/aver 0.323 load imb.: force 6.7% pme mesh/force 1.229 Step Time 25000000 50000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38844e+03 2.42346e+04 1.69005e+04 1.60902e+02 2.85041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36671e+04 -2.73729e+03 -1.47925e+05 5.88074e+02 -1.35206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50188e+04 -8.01875e+04 7.12949e+05 3.02904e+02 -1.25642e+02 Constr. rmsd 3.05698e-06 DD step 25004999 vol min/aver 0.318 load imb.: force 7.5% pme mesh/force 1.235 Step Time 25005000 50010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24105e+03 2.36685e+04 1.67440e+04 1.28063e+02 2.75248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34252e+04 -1.87738e+03 -1.49636e+05 5.81656e+02 -1.36823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45966e+04 -8.22266e+04 7.13250e+05 3.00580e+02 1.04636e+02 Constr. rmsd 3.09582e-06 DD step 25009999 vol min/aver 0.309 load imb.: force 5.9% pme mesh/force 1.242 Step Time 25010000 50020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34361e+03 2.39134e+04 1.70041e+04 1.72146e+02 2.77601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36094e+04 -2.38311e+03 -1.49653e+05 5.53856e+02 -1.36882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50557e+04 -8.18266e+04 7.13564e+05 3.03107e+02 1.00765e+02 Constr. rmsd 3.14360e-06 DD step 25014999 vol min/aver 0.327 load imb.: force 4.3% pme mesh/force 1.194 Step Time 25015000 50030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27913e+03 2.39061e+04 1.70344e+04 2.05495e+02 2.79262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32912e+04 -2.38260e+03 -1.48142e+05 5.88166e+02 -1.35010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48049e+04 -8.02053e+04 7.13288e+05 3.01727e+02 -2.71318e+02 Constr. rmsd 3.30108e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25019999 vol min/aver 0.299! load imb.: force 8.1% pme mesh/force 1.177 Step Time 25020000 50040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28900e+03 2.41522e+04 1.69593e+04 1.91215e+02 2.91583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32402e+04 -2.28539e+03 -1.48784e+05 5.45536e+02 -1.35257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51854e+04 -8.00714e+04 7.13850e+05 3.03821e+02 -1.65565e+02 Constr. rmsd 3.21625e-06 DD step 25024999 vol min/aver 0.321 load imb.: force 6.7% pme mesh/force 1.174 Step Time 25025000 50050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42362e+03 2.44238e+04 1.67722e+04 1.61612e+02 2.83170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34825e+04 -2.64824e+03 -1.47980e+05 5.52640e+02 -1.34946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55970e+04 -7.93486e+04 7.13932e+05 3.06087e+02 5.31277e+02 Constr. rmsd 3.24789e-06 DD step 25029999 vol min/aver 0.322 load imb.: force 6.2% pme mesh/force 1.204 Step Time 25030000 50060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39304e+03 2.43923e+04 1.67932e+04 2.01632e+02 2.76147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36126e+04 -1.93289e+03 -1.48918e+05 6.30323e+02 -1.35291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55349e+04 -7.97565e+04 7.13972e+05 3.05745e+02 -5.31468e+01 Constr. rmsd 3.30651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25034999 vol min/aver 0.297! load imb.: force 7.0% pme mesh/force 1.197 Step Time 25035000 50070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39799e+03 2.43465e+04 1.69215e+04 1.60428e+02 2.85757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35914e+04 -1.99685e+03 -1.48254e+05 5.82005e+02 -1.34576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55101e+04 -7.90661e+04 7.14063e+05 3.05609e+02 1.47269e+02 Constr. rmsd 3.13546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25039999 vol min/aver 0.286! load imb.: force 6.9% pme mesh/force 1.207 Step Time 25040000 50080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27315e+03 2.43247e+04 1.72085e+04 1.61921e+02 2.81992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34949e+04 -1.90868e+03 -1.48980e+05 5.93619e+02 -1.35002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46295e+04 -8.03729e+04 7.14374e+05 3.00761e+02 5.40314e+02 Constr. rmsd 3.32284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25044999 vol min/aver 0.284! load imb.: force 5.0% pme mesh/force 1.197 Step Time 25045000 50090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32432e+03 2.43779e+04 1.68107e+04 1.51902e+02 2.71139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36776e+04 -1.90040e+03 -1.49419e+05 5.44463e+02 -1.36076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49189e+04 -8.11575e+04 7.14584e+05 3.02354e+02 -3.92778e+01 Constr. rmsd 3.22410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25049999 vol min/aver 0.313! load imb.: force 4.7% pme mesh/force 1.251 Step Time 25050000 50100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43203e+03 2.40051e+04 1.68923e+04 1.90271e+02 2.80651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36970e+04 -1.75091e+03 -1.49569e+05 5.63738e+02 -1.36127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53196e+04 -8.08078e+04 7.14708e+05 3.04560e+02 3.00862e+02 Constr. rmsd 3.14092e-06 DD step 25054999 vol min/aver 0.335 load imb.: force 5.6% pme mesh/force 1.192 Step Time 25055000 50110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28587e+03 2.41670e+04 1.68706e+04 1.57993e+02 2.88940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33473e+04 -2.02997e+03 -1.48903e+05 5.76595e+02 -1.35333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55426e+04 -7.97904e+04 7.14597e+05 3.05788e+02 1.31998e+02 Constr. rmsd 3.29198e-06 DD step 25059999 vol min/aver 0.328 load imb.: force 7.1% pme mesh/force 1.185 Step Time 25060000 50120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37415e+03 2.36517e+04 1.67573e+04 1.50517e+02 2.83503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36626e+04 -2.32581e+03 -1.47817e+05 5.89702e+02 -1.35448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52477e+04 -8.01998e+04 7.14827e+05 3.04164e+02 1.59228e+02 Constr. rmsd 3.21614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25064999 vol min/aver 0.315! load imb.: force 6.0% pme mesh/force 1.198 Step Time 25065000 50130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44697e+03 2.40407e+04 1.66855e+04 1.73900e+02 2.77576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33980e+04 -1.95462e+03 -1.48628e+05 5.76529e+02 -1.35282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52434e+04 -8.00383e+04 7.14891e+05 3.04141e+02 7.90992e+01 Constr. rmsd 3.15357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25069999 vol min/aver 0.304! load imb.: force 6.7% pme mesh/force 1.212 Step Time 25070000 50140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50416e+03 2.38335e+04 1.69379e+04 1.64387e+02 2.83669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36413e+04 -2.40901e+03 -1.48310e+05 6.00102e+02 -1.35484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51283e+04 -8.03555e+04 7.15030e+05 3.03507e+02 -6.95375e+01 Constr. rmsd 3.19057e-06 DD step 25074999 vol min/aver 0.319 load imb.: force 9.8% pme mesh/force 1.121 Step Time 25075000 50150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33006e+03 2.38252e+04 1.71156e+04 1.77103e+02 2.80702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35821e+04 -2.24067e+03 -1.48594e+05 5.72596e+02 -1.35589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50362e+04 -8.05528e+04 7.15374e+05 3.03000e+02 -1.10794e+02 Constr. rmsd 3.13619e-06 DD step 25079999 vol min/aver 0.340 load imb.: force 9.8% pme mesh/force 1.224 Step Time 25080000 50160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41206e+03 2.37990e+04 1.67561e+04 1.59040e+02 2.88887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30138e+04 -1.91548e+03 -1.49372e+05 5.48881e+02 -1.35738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49066e+04 -8.08312e+04 7.15416e+05 3.02286e+02 -1.74546e+02 Constr. rmsd 3.22683e-06 DD step 25084999 vol min/aver 0.336 load imb.: force 6.3% pme mesh/force 1.219 Step Time 25085000 50170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47206e+03 2.38973e+04 1.70920e+04 1.56483e+02 2.87694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32878e+04 -1.92053e+03 -1.48482e+05 5.67504e+02 -1.34628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49424e+04 -7.96854e+04 7.15462e+05 3.02483e+02 4.25370e+01 Constr. rmsd 3.24354e-06 DD step 25089999 vol min/aver 0.312 load imb.: force 7.1% pme mesh/force 1.233 Step Time 25090000 50180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47614e+03 2.41039e+04 1.67110e+04 1.78038e+02 2.80556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34554e+04 -2.49616e+03 -1.48322e+05 5.70628e+02 -1.35429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51728e+04 -8.02559e+04 7.15629e+05 3.03752e+02 1.24935e+02 Constr. rmsd 3.22442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25094999 vol min/aver 0.307! load imb.: force 7.5% pme mesh/force 1.231 Step Time 25095000 50190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37563e+03 2.43966e+04 1.68744e+04 1.48572e+02 2.83497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32697e+04 -1.68249e+03 -1.49314e+05 5.38126e+02 -1.35098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50630e+04 -8.00348e+04 7.15876e+05 3.03147e+02 4.89834e+01 Constr. rmsd 3.14532e-06 DD step 25099999 vol min/aver 0.308 load imb.: force 6.1% pme mesh/force 1.223 Step Time 25100000 50200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25100e+03 2.41318e+04 1.68370e+04 1.50025e+02 2.83400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31952e+04 -2.43550e+03 -1.48842e+05 6.05188e+02 -1.35663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47980e+04 -8.08652e+04 7.16057e+05 3.01689e+02 -4.76536e+02 Constr. rmsd 3.14004e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25104999 vol min/aver 0.342! load imb.: force 7.0% pme mesh/force 1.229 Step Time 25105000 50210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57896e+03 2.40971e+04 1.68118e+04 1.45040e+02 2.80556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35030e+04 -1.71596e+03 -1.48789e+05 5.60408e+02 -1.35009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51265e+04 -7.98822e+04 7.16261e+05 3.03497e+02 3.20271e+02 Constr. rmsd 3.05761e-06 DD step 25109999 vol min/aver 0.322 load imb.: force 6.7% pme mesh/force 1.228 Step Time 25110000 50220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56724e+03 2.42900e+04 1.67684e+04 1.90233e+02 2.90306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36269e+04 -2.81616e+03 -1.46956e+05 5.83939e+02 -1.34096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47327e+04 -7.93633e+04 7.16350e+05 3.01329e+02 -3.72598e+02 Constr. rmsd 3.22157e-06 DD step 25114999 vol min/aver 0.316 load imb.: force 6.1% pme mesh/force 1.246 Step Time 25115000 50230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45170e+03 2.39910e+04 1.70768e+04 1.69126e+02 2.83790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37221e+04 -2.64727e+03 -1.48262e+05 5.69800e+02 -1.35535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54559e+04 -8.00787e+04 7.16587e+05 3.05311e+02 9.99020e+01 Constr. rmsd 3.27684e-06 DD step 25119999 vol min/aver 0.316 load imb.: force 6.6% pme mesh/force 1.174 Step Time 25120000 50240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36334e+03 2.39242e+04 1.66685e+04 1.81765e+02 2.78966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32888e+04 -1.85385e+03 -1.49577e+05 5.58736e+02 -1.36233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50327e+04 -8.12005e+04 7.16662e+05 3.02980e+02 3.19051e-01 Constr. rmsd 3.27166e-06 DD step 25124999 vol min/aver 0.322 load imb.: force 9.5% pme mesh/force 1.210 Step Time 25125000 50250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55921e+03 2.39670e+04 1.68110e+04 1.85967e+02 2.72100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37430e+04 -2.13570e+03 -1.47837e+05 5.58549e+02 -1.34913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50466e+04 -7.98659e+04 7.16731e+05 3.03057e+02 1.92965e+02 Constr. rmsd 3.28033e-06 DD step 25129999 vol min/aver 0.321 load imb.: force 7.2% pme mesh/force 1.219 Step Time 25130000 50260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34334e+03 2.41069e+04 1.70725e+04 1.53465e+02 2.82083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32743e+04 -2.24421e+03 -1.47971e+05 5.81994e+02 -1.34410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46393e+04 -7.97710e+04 7.16918e+05 3.00815e+02 -2.38012e+02 Constr. rmsd 3.24977e-06 DD step 25134999 vol min/aver 0.324 load imb.: force 7.6% pme mesh/force 1.192 Step Time 25135000 50270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42447e+03 2.37904e+04 1.69280e+04 1.78176e+02 2.87105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41166e+04 -2.02052e+03 -1.48700e+05 5.39698e+02 -1.36105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51778e+04 -8.09271e+04 7.17196e+05 3.03779e+02 3.88415e+02 Constr. rmsd 3.17399e-06 DD step 25139999 vol min/aver 0.334 load imb.: force 4.5% pme mesh/force 1.218 Step Time 25140000 50280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21765e+03 2.39406e+04 1.68845e+04 1.80494e+02 2.75679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36109e+04 -2.34564e+03 -1.48679e+05 5.61162e+02 -1.36094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51419e+04 -8.09520e+04 7.17392e+05 3.03582e+02 -1.09135e+02 Constr. rmsd 3.16627e-06 DD step 25144999 vol min/aver 0.341 load imb.: force 5.8% pme mesh/force 1.233 Step Time 25145000 50290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47808e+03 2.37578e+04 1.70216e+04 1.62529e+02 2.74202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38172e+04 -1.90403e+03 -1.49105e+05 5.79078e+02 -1.36085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44287e+04 -8.16566e+04 7.17530e+05 2.99655e+02 -2.34986e+02 Constr. rmsd 3.04661e-06 DD step 25149999 vol min/aver 0.357 load imb.: force 5.3% pme mesh/force 1.205 Step Time 25150000 50300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53993e+03 2.43370e+04 1.70229e+04 1.75209e+02 2.82969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38000e+04 -2.12266e+03 -1.47760e+05 5.61259e+02 -1.34216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64677e+04 -7.77488e+04 7.17478e+05 3.10881e+02 -4.73303e+01 Constr. rmsd 3.26335e-06 DD step 25154999 vol min/aver 0.339 load imb.: force 6.2% pme mesh/force 1.169 Step Time 25155000 50310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40357e+03 2.43107e+04 1.70087e+04 1.87108e+02 2.83247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36121e+04 -2.01013e+03 -1.48193e+05 5.75019e+02 -1.34498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48374e+04 -7.96605e+04 7.17789e+05 3.01905e+02 7.48462e+01 Constr. rmsd 3.08335e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25159999 vol min/aver 0.327! load imb.: force 5.9% pme mesh/force 1.197 Step Time 25160000 50320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26074e+03 2.42545e+04 1.68211e+04 1.54415e+02 2.84319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37076e+04 -2.07599e+03 -1.48665e+05 5.87926e+02 -1.35527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55559e+04 -7.99712e+04 7.18000e+05 3.05861e+02 9.04666e+01 Constr. rmsd 3.37948e-06 DD step 25164999 vol min/aver 0.339 load imb.: force 4.7% pme mesh/force 1.249 Step Time 25165000 50330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40202e+03 2.45150e+04 1.68912e+04 1.75631e+02 2.76079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36804e+04 -2.33856e+03 -1.47710e+05 5.95132e+02 -1.34389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58022e+04 -7.85868e+04 7.18076e+05 3.07217e+02 -2.05898e+02 Constr. rmsd 3.14412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25169999 vol min/aver 0.322! load imb.: force 10.0% pme mesh/force 1.198 Step Time 25170000 50340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52182e+03 2.39360e+04 1.70336e+04 1.67742e+02 2.80964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34030e+04 -2.16169e+03 -1.48873e+05 5.96346e+02 -1.35372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51415e+04 -8.02309e+04 7.18230e+05 3.03579e+02 -1.02308e+02 Constr. rmsd 3.07710e-06 DD step 25174999 vol min/aver 0.324 load imb.: force 5.3% pme mesh/force 1.215 Step Time 25175000 50350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40375e+03 2.34553e+04 1.69020e+04 1.69139e+02 2.80170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36191e+04 -2.21570e+03 -1.48962e+05 5.73004e+02 -1.36492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40492e+04 -8.24427e+04 7.18425e+05 2.97566e+02 -3.31428e+02 Constr. rmsd 3.19291e-06 DD step 25179999 vol min/aver 0.361 load imb.: force 6.6% pme mesh/force 1.249 Step Time 25180000 50360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30808e+03 2.38937e+04 1.70161e+04 1.55936e+02 2.86860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38265e+04 -1.94719e+03 -1.48914e+05 5.66312e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49321e+04 -8.09470e+04 7.18576e+05 3.02427e+02 1.70793e+02 Constr. rmsd 3.06563e-06 DD step 25184999 vol min/aver 0.329 load imb.: force 7.3% pme mesh/force 1.201 Step Time 25185000 50370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34523e+03 2.41847e+04 1.66523e+04 1.87883e+02 2.81717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30450e+04 -2.24137e+03 -1.48707e+05 5.63677e+02 -1.35242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46254e+04 -8.06166e+04 7.18740e+05 3.00738e+02 -1.56635e+02 Constr. rmsd 3.18475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25189999 vol min/aver 0.383! load imb.: force 5.4% pme mesh/force 1.194 Step Time 25190000 50380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66832e+03 2.36966e+04 1.68108e+04 1.91392e+02 2.77063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34477e+04 -1.82068e+03 -1.49230e+05 5.60093e+02 -1.35800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56680e+04 -8.01322e+04 7.19062e+05 3.06478e+02 -2.68190e+01 Constr. rmsd 3.15634e-06 DD step 25194999 vol min/aver 0.317 load imb.: force 5.1% pme mesh/force 1.234 Step Time 25195000 50390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52481e+03 2.40410e+04 1.69666e+04 1.67931e+02 2.79717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35333e+04 -2.17440e+03 -1.48600e+05 5.75274e+02 -1.35234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55283e+04 -7.97061e+04 7.19202e+05 3.05709e+02 3.99919e+02 Constr. rmsd 3.23660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25199999 vol min/aver 0.343! load imb.: force 5.7% pme mesh/force 1.217 Step Time 25200000 50400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34593e+03 2.42055e+04 1.68659e+04 1.60190e+02 2.77444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36036e+04 -2.83948e+03 -1.47906e+05 5.52193e+02 -1.35445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56939e+04 -7.97516e+04 7.19287e+05 3.06620e+02 2.76407e+01 Constr. rmsd 3.05632e-06 DD step 25204999 vol min/aver 0.324 load imb.: force 6.7% pme mesh/force 1.219 Step Time 25205000 50410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46087e+03 2.40751e+04 1.69150e+04 1.54632e+02 2.77914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36273e+04 -2.37119e+03 -1.47804e+05 5.63005e+02 -1.34855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48597e+04 -7.99956e+04 7.19203e+05 3.02028e+02 -3.07124e+02 Constr. rmsd 3.24161e-06 DD step 25209999 vol min/aver 0.333 load imb.: force 7.0% pme mesh/force 1.231 Step Time 25210000 50420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49556e+03 2.38587e+04 1.68796e+04 1.86836e+02 2.84366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34597e+04 -2.57617e+03 -1.48548e+05 5.33388e+02 -1.35786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55351e+04 -8.02512e+04 7.19789e+05 3.05746e+02 6.02918e+01 Constr. rmsd 3.13860e-06 DD step 25214999 vol min/aver 0.330 load imb.: force 7.9% pme mesh/force 1.206 Step Time 25215000 50430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37069e+03 2.40566e+04 1.69168e+04 1.64829e+02 2.88966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37469e+04 -2.91935e+03 -1.47233e+05 5.73104e+02 -1.34928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48212e+04 -8.01067e+04 7.19733e+05 3.01816e+02 -3.35224e+01 Constr. rmsd 3.15548e-06 DD step 25219999 vol min/aver 0.312 load imb.: force 5.5% pme mesh/force 1.249 Step Time 25220000 50440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30879e+03 2.42554e+04 1.69669e+04 1.66807e+02 2.89276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38455e+04 -2.37432e+03 -1.48582e+05 6.10084e+02 -1.35601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49645e+04 -8.06362e+04 7.19782e+05 3.02605e+02 -7.45086e+01 Constr. rmsd 3.26345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25224999 vol min/aver 0.316! load imb.: force 4.8% pme mesh/force 1.222 Step Time 25225000 50450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38405e+03 2.42480e+04 1.70698e+04 2.10583e+02 2.78655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40596e+04 -2.51648e+03 -1.48405e+05 5.70928e+02 -1.35711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52835e+04 -8.04279e+04 7.20241e+05 3.04361e+02 2.25551e+02 Constr. rmsd 3.11006e-06 DD step 25229999 vol min/aver 0.325 load imb.: force 7.7% pme mesh/force 1.247 Step Time 25230000 50460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39163e+03 2.43134e+04 1.69771e+04 1.78513e+02 2.97150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35412e+04 -2.56075e+03 -1.47481e+05 6.23514e+02 -1.34127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51974e+04 -7.89295e+04 7.20612e+05 3.03887e+02 4.49286e+02 Constr. rmsd 3.15867e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25234999 vol min/aver 0.332! load imb.: force 6.0% pme mesh/force 1.206 Step Time 25235000 50470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40404e+03 2.37766e+04 1.67954e+04 1.74379e+02 2.90839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32098e+04 -2.01137e+03 -1.49565e+05 5.48437e+02 -1.36179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49314e+04 -8.12479e+04 7.20694e+05 3.02423e+02 3.25630e+02 Constr. rmsd 3.04121e-06 DD step 25239999 vol min/aver 0.316 load imb.: force 5.7% pme mesh/force 1.212 Step Time 25240000 50480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33281e+03 2.40672e+04 1.68334e+04 1.79907e+02 2.87086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36129e+04 -2.47092e+03 -1.48299e+05 5.82102e+02 -1.35516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47633e+04 -8.07528e+04 7.20678e+05 3.01497e+02 2.80213e+02 Constr. rmsd 3.26686e-06 DD step 25244999 vol min/aver 0.350 load imb.: force 6.9% pme mesh/force 1.236 Step Time 25245000 50490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24939e+03 2.41842e+04 1.67848e+04 1.47370e+02 2.74048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34279e+04 -1.56911e+03 -1.50348e+05 5.91205e+02 -1.36647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55192e+04 -8.11280e+04 7.20878e+05 3.05659e+02 -2.30380e+02 Constr. rmsd 3.15157e-06 DD step 25249999 vol min/aver 0.327 load imb.: force 8.3% pme mesh/force 1.208 Step Time 25250000 50500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27414e+03 2.39556e+04 1.67099e+04 1.43199e+02 2.83840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33707e+04 -1.29084e+03 -1.49755e+05 5.80360e+02 -1.35916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49490e+04 -8.09665e+04 7.20950e+05 3.02520e+02 5.68555e+02 Constr. rmsd 3.07312e-06 DD step 25254999 vol min/aver 0.332 load imb.: force 9.9% pme mesh/force 1.195 Step Time 25255000 50510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53065e+03 2.40533e+04 1.69461e+04 1.73542e+02 2.77169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30765e+04 -2.11588e+03 -1.48578e+05 5.66434e+02 -1.34729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53525e+04 -7.93761e+04 7.20887e+05 3.04741e+02 -1.10563e+02 Constr. rmsd 3.12815e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25259999 vol min/aver 0.346! load imb.: force 6.9% pme mesh/force 1.230 Step Time 25260000 50520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34054e+03 2.39073e+04 1.68779e+04 1.74430e+02 2.85327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36959e+04 -2.42950e+03 -1.48499e+05 5.55541e+02 -1.35916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46423e+04 -8.12732e+04 7.21314e+05 3.00831e+02 -7.69662e+01 Constr. rmsd 3.14915e-06 DD step 25264999 vol min/aver 0.304 load imb.: force 10.0% pme mesh/force 1.227 Step Time 25265000 50530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29149e+03 2.36318e+04 1.66648e+04 1.83565e+02 2.85069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35307e+04 -2.65759e+03 -1.48677e+05 5.79537e+02 -1.36663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41182e+04 -8.25449e+04 7.21270e+05 2.97946e+02 -9.94393e+01 Constr. rmsd 3.22256e-06 DD step 25269999 vol min/aver 0.322 load imb.: force 6.2% pme mesh/force 1.228 Step Time 25270000 50540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31721e+03 2.40983e+04 1.69077e+04 1.67820e+02 2.82880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35907e+04 -2.38201e+03 -1.48653e+05 6.00276e+02 -1.35705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51954e+04 -8.05097e+04 7.21526e+05 3.03877e+02 1.05413e+02 Constr. rmsd 3.08461e-06 DD step 25274999 vol min/aver 0.324 load imb.: force 6.0% pme mesh/force 1.218 Step Time 25275000 50550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36603e+03 2.42672e+04 1.67126e+04 1.62637e+02 2.84642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34527e+04 -2.01139e+03 -1.49013e+05 5.69796e+02 -1.35552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48395e+04 -8.07128e+04 7.21775e+05 3.01917e+02 3.35513e+01 Constr. rmsd 3.14387e-06 DD step 25279999 vol min/aver 0.340 load imb.: force 8.1% pme mesh/force 1.223 Step Time 25280000 50560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44154e+03 2.40393e+04 1.66913e+04 1.87444e+02 2.73367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33097e+04 -1.72063e+03 -1.49587e+05 5.95503e+02 -1.35929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49239e+04 -8.10048e+04 7.21671e+05 3.02381e+02 -1.26017e+02 Constr. rmsd 3.25507e-06 DD step 25284999 vol min/aver 0.377 load imb.: force 5.1% pme mesh/force 1.201 Step Time 25285000 50570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44277e+03 2.38251e+04 1.69638e+04 1.70669e+02 2.82149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34667e+04 -2.21735e+03 -1.48686e+05 5.89759e+02 -1.35557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53550e+04 -8.02015e+04 7.21788e+05 3.04755e+02 4.23779e+01 Constr. rmsd 3.19302e-06 DD step 25289999 vol min/aver 0.346 load imb.: force 6.8% pme mesh/force 1.229 Step Time 25290000 50580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39459e+03 2.40093e+04 1.68564e+04 1.80870e+02 2.79143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34426e+04 -2.33594e+03 -1.48420e+05 5.76003e+02 -1.35390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55523e+04 -7.98377e+04 7.21866e+05 3.05841e+02 -7.10469e+02 Constr. rmsd 3.16481e-06 DD step 25294999 vol min/aver 0.324 load imb.: force 6.8% pme mesh/force 1.231 Step Time 25295000 50590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47815e+03 2.40380e+04 1.68592e+04 1.94627e+02 2.79926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34796e+04 -2.74206e+03 -1.47612e+05 6.20052e+02 -1.34845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50297e+04 -7.98152e+04 7.22203e+05 3.02964e+02 -1.04097e+02 Constr. rmsd 3.11930e-06 DD step 25299999 vol min/aver 0.329 load imb.: force 7.7% pme mesh/force 1.210 Step Time 25300000 50600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25323e+03 2.37534e+04 1.69706e+04 2.29678e+02 2.83489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37195e+04 -1.93472e+03 -1.49177e+05 5.48234e+02 -1.36241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49406e+04 -8.13008e+04 7.22336e+05 3.02474e+02 1.27346e+02 Constr. rmsd 3.28677e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25304999 vol min/aver 0.317! load imb.: force 5.0% pme mesh/force 1.198 Step Time 25305000 50610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46269e+03 2.38363e+04 1.68032e+04 1.57348e+02 2.89262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34503e+04 -2.89297e+03 -1.47929e+05 5.62982e+02 -1.35557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50970e+04 -8.04600e+04 7.22411e+05 3.03335e+02 -4.01207e+02 Constr. rmsd 3.28401e-06 DD step 25309999 vol min/aver 0.331 load imb.: force 9.0% pme mesh/force 1.175 Step Time 25310000 50620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50229e+03 2.39431e+04 1.71109e+04 1.58245e+02 2.81150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34855e+04 -1.31756e+03 -1.49770e+05 5.74895e+02 -1.35472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52818e+04 -8.01904e+04 7.22816e+05 3.04352e+02 1.04609e+01 Constr. rmsd 3.20399e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25314999 vol min/aver 0.309! load imb.: force 7.0% pme mesh/force 1.241 Step Time 25315000 50630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43761e+03 2.38089e+04 1.70874e+04 1.71434e+02 2.81339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38263e+04 -2.24540e+03 -1.48753e+05 5.57600e+02 -1.35948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48544e+04 -8.10935e+04 7.23016e+05 3.01999e+02 -2.71811e+02 Constr. rmsd 3.24860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25319999 vol min/aver 0.304! load imb.: force 8.2% pme mesh/force 1.208 Step Time 25320000 50640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40309e+03 2.37964e+04 1.68782e+04 1.89026e+02 2.86476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35007e+04 -2.54844e+03 -1.48896e+05 5.31951e+02 -1.36282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51577e+04 -8.11239e+04 7.23090e+05 3.03669e+02 8.85888e+00 Constr. rmsd 3.10372e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25324999 vol min/aver 0.308! load imb.: force 6.7% pme mesh/force 1.205 Step Time 25325000 50650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32570e+03 2.38439e+04 1.71774e+04 1.75250e+02 2.82191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36422e+04 -2.46849e+03 -1.49095e+05 5.38394e+02 -1.36323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51219e+04 -8.12012e+04 7.23349e+05 3.03472e+02 3.15313e+01 Constr. rmsd 3.35225e-06 DD step 25329999 vol min/aver 0.306 load imb.: force 9.7% pme mesh/force 1.219 Step Time 25330000 50660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24142e+03 2.39776e+04 1.69536e+04 1.75150e+02 2.84342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38246e+04 -2.38360e+03 -1.48282e+05 5.56757e+02 -1.35743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53937e+04 -8.03491e+04 7.23417e+05 3.04968e+02 4.17534e+02 Constr. rmsd 3.18313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25334999 vol min/aver 0.300! load imb.: force 6.1% pme mesh/force 1.193 Step Time 25335000 50670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50266e+03 2.35484e+04 1.68894e+04 1.51894e+02 2.88147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37332e+04 -2.73256e+03 -1.48750e+05 5.76721e+02 -1.36666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52591e+04 -8.14065e+04 7.23915e+05 3.04227e+02 -4.47606e+01 Constr. rmsd 3.25071e-06 DD step 25339999 vol min/aver 0.323 load imb.: force 7.7% pme mesh/force 1.194 Step Time 25340000 50680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34068e+03 2.46189e+04 1.70313e+04 2.24666e+02 2.81050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37618e+04 -2.41597e+03 -1.47326e+05 5.95187e+02 -1.33883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58570e+04 -7.80256e+04 7.23601e+05 3.07519e+02 -2.71277e+02 Constr. rmsd 3.38837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25344999 vol min/aver 0.302! load imb.: force 5.7% pme mesh/force 1.171 Step Time 25345000 50690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18784e+03 2.40219e+04 1.70150e+04 1.52878e+02 2.81266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37935e+04 -2.16720e+03 -1.49138e+05 5.61587e+02 -1.36347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51668e+04 -8.11798e+04 7.23887e+05 3.03719e+02 1.23981e+02 Constr. rmsd 3.42417e-06 DD step 25349999 vol min/aver 0.334 load imb.: force 5.8% pme mesh/force 1.206 Step Time 25350000 50700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36294e+03 2.36598e+04 1.68578e+04 1.73186e+02 2.85259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38784e+04 -1.88384e+03 -1.49453e+05 5.74787e+02 -1.36734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42649e+04 -8.24692e+04 7.24165e+05 2.98754e+02 3.34602e+02 Constr. rmsd 3.10712e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25354999 vol min/aver 0.345! load imb.: force 5.2% pme mesh/force 1.174 Step Time 25355000 50710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18574e+03 2.45131e+04 1.69839e+04 1.75143e+02 2.85641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38260e+04 -2.73893e+03 -1.47855e+05 5.53219e+02 -1.35152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53466e+04 -7.98057e+04 7.24290e+05 3.04709e+02 2.26820e+02 Constr. rmsd 3.05361e-06 DD step 25359999 vol min/aver 0.325 load imb.: force 5.3% pme mesh/force 1.198 Step Time 25360000 50720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35377e+03 2.37768e+04 1.70681e+04 1.91341e+02 2.84425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41303e+04 -2.45805e+03 -1.48010e+05 5.88660e+02 -1.35775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47678e+04 -8.10077e+04 7.24362e+05 3.01522e+02 2.12002e+02 Constr. rmsd 3.20301e-06 DD step 25364999 vol min/aver 0.317 load imb.: force 8.3% pme mesh/force 1.233 Step Time 25365000 50730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32647e+03 2.37292e+04 1.68011e+04 1.44125e+02 2.90335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41374e+04 -1.53091e+03 -1.48646e+05 5.80943e+02 -1.35829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44647e+04 -8.13645e+04 7.24527e+05 2.99853e+02 2.28071e+02 Constr. rmsd 3.17857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25369999 vol min/aver 0.302! load imb.: force 6.3% pme mesh/force 1.203 Step Time 25370000 50740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21864e+03 2.42322e+04 1.67822e+04 1.65532e+02 2.70027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41522e+04 -2.86036e+03 -1.47162e+05 5.47974e+02 -1.35528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59682e+04 -7.95596e+04 7.24584e+05 3.08131e+02 1.27647e+02 Constr. rmsd 3.20356e-06 DD step 25374999 vol min/aver 0.323 load imb.: force 5.1% pme mesh/force 1.193 Step Time 25375000 50750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34199e+03 2.37794e+04 1.69577e+04 1.79935e+02 2.73971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38351e+04 -2.10614e+03 -1.49038e+05 5.56943e+02 -1.36424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46538e+04 -8.17700e+04 7.24892e+05 3.00895e+02 -2.72180e+02 Constr. rmsd 2.96898e-06 DD step 25379999 vol min/aver 0.331 load imb.: force 6.7% pme mesh/force 1.222 Step Time 25380000 50760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46633e+03 2.39929e+04 1.71555e+04 1.73507e+02 2.81428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37542e+04 -2.41243e+03 -1.48311e+05 5.55473e+02 -1.35320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41175e+04 -8.12025e+04 7.24988e+05 2.97942e+02 -5.89662e+02 Constr. rmsd 3.08497e-06 DD step 25384999 vol min/aver 0.324 load imb.: force 5.7% pme mesh/force 1.225 Step Time 25385000 50770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38047e+03 2.39289e+04 1.69744e+04 1.76705e+02 2.74330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38122e+04 -2.41125e+03 -1.49246e+05 5.87036e+02 -1.36679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44976e+04 -8.21811e+04 7.25446e+05 3.00034e+02 2.74250e+02 Constr. rmsd 3.07838e-06 DD step 25389999 vol min/aver 0.422 load imb.: force 4.5% pme mesh/force 1.232 Step Time 25390000 50780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23645e+03 2.40104e+04 1.72107e+04 1.49518e+02 2.82849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39461e+04 -2.65211e+03 -1.48278e+05 5.68756e+02 -1.35872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51078e+04 -8.07642e+04 7.25251e+05 3.03394e+02 3.01512e+02 Constr. rmsd 3.26280e-06 DD step 25394999 vol min/aver 0.337 load imb.: force 6.1% pme mesh/force 1.201 Step Time 25395000 50790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31343e+03 2.40491e+04 1.70281e+04 1.67234e+02 2.75409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35895e+04 -2.49708e+03 -1.48425e+05 5.82788e+02 -1.35617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52164e+04 -8.04009e+04 7.25616e+05 3.03992e+02 -4.90613e+02 Constr. rmsd 3.26010e-06 DD step 25399999 vol min/aver 0.314 load imb.: force 7.5% pme mesh/force 1.216 Step Time 25400000 50800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34437e+03 2.39690e+04 1.67995e+04 1.50894e+02 2.75098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32267e+04 -2.06653e+03 -1.49270e+05 6.14736e+02 -1.35934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52679e+04 -8.06658e+04 7.25588e+05 3.04275e+02 -1.89549e+02 Constr. rmsd 3.21065e-06 DD step 25404999 vol min/aver 0.363 load imb.: force 5.3% pme mesh/force 1.217 Step Time 25405000 50810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55178e+03 2.38663e+04 1.70655e+04 1.64426e+02 2.85867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35519e+04 -1.99283e+03 -1.48482e+05 5.79051e+02 -1.34941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58248e+04 -7.91164e+04 7.25746e+05 3.07341e+02 2.27448e+02 Constr. rmsd 3.35824e-06 DD step 25409999 vol min/aver 0.349 load imb.: force 6.2% pme mesh/force 1.198 Step Time 25410000 50820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54597e+03 2.40039e+04 1.69650e+04 1.63274e+02 2.73557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38934e+04 -2.44995e+03 -1.48010e+05 6.10402e+02 -1.35329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39710e+04 -8.13580e+04 7.25915e+05 2.97135e+02 -2.50549e+02 Constr. rmsd 3.20788e-06 DD step 25414999 vol min/aver 0.328 load imb.: force 5.4% pme mesh/force 1.208 Step Time 25415000 50830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51400e+03 2.35701e+04 1.70411e+04 1.45756e+02 2.74284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33188e+04 -2.45984e+03 -1.48342e+05 5.69729e+02 -1.35537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46534e+04 -8.08841e+04 7.26071e+05 3.00892e+02 -4.01279e+01 Constr. rmsd 3.15128e-06 DD step 25419999 vol min/aver 0.354 load imb.: force 5.8% pme mesh/force 1.206 Step Time 25420000 50840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42857e+03 2.35817e+04 1.69776e+04 1.49542e+02 2.85715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36397e+04 -1.68533e+03 -1.49398e+05 5.73831e+02 -1.36155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45284e+04 -8.16262e+04 7.26409e+05 3.00204e+02 2.07842e+02 Constr. rmsd 3.12713e-06 DD step 25424999 vol min/aver 0.322 load imb.: force 4.5% pme mesh/force 1.246 Step Time 25425000 50850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51350e+03 2.40763e+04 1.70244e+04 1.61597e+02 2.79451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34316e+04 -1.91476e+03 -1.49009e+05 5.78228e+02 -1.35207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54188e+04 -7.97878e+04 7.26511e+05 3.05106e+02 -3.65445e+02 Constr. rmsd 3.22114e-06 DD step 25429999 vol min/aver 0.319 load imb.: force 5.3% pme mesh/force 1.209 Step Time 25430000 50860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56386e+03 2.39733e+04 1.70168e+04 1.65582e+02 2.78536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33506e+04 -1.51755e+03 -1.49582e+05 5.64550e+02 -1.35381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46162e+04 -8.07643e+04 7.26560e+05 3.00687e+02 -1.99463e+02 Constr. rmsd 3.18772e-06 DD step 25434999 vol min/aver 0.322 load imb.: force 6.1% pme mesh/force 1.219 Step Time 25435000 50870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22160e+03 2.38845e+04 1.68437e+04 1.84901e+02 2.77231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34509e+04 -2.21986e+03 -1.48048e+05 5.47110e+02 -1.35265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57826e+04 -7.94820e+04 7.26564e+05 3.07109e+02 -2.60950e+02 Constr. rmsd 3.36170e-06 DD step 25439999 vol min/aver 0.349 load imb.: force 6.6% pme mesh/force 1.248 Step Time 25440000 50880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30889e+03 2.41141e+04 1.67440e+04 1.67574e+02 2.78608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35913e+04 -2.05601e+03 -1.48492e+05 5.37594e+02 -1.35481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53124e+04 -8.01686e+04 7.26863e+05 3.04520e+02 5.93065e+01 Constr. rmsd 3.22602e-06 DD step 25444999 vol min/aver 0.353 load imb.: force 8.6% pme mesh/force 1.187 Step Time 25445000 50890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33422e+03 2.37231e+04 1.67744e+04 1.42046e+02 2.86442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31188e+04 -2.54033e+03 -1.48674e+05 5.87353e+02 -1.35907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54106e+04 -8.04964e+04 7.27004e+05 3.05061e+02 3.28364e+01 Constr. rmsd 3.32651e-06 DD step 25449999 vol min/aver 0.361 load imb.: force 7.0% pme mesh/force 1.221 Step Time 25450000 50900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36290e+03 2.39090e+04 1.68568e+04 2.10859e+02 2.81215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35848e+04 -2.37812e+03 -1.48873e+05 5.70196e+02 -1.36114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47865e+04 -8.13279e+04 7.27110e+05 3.01625e+02 -3.04527e+02 Constr. rmsd 3.20057e-06 DD step 25454999 vol min/aver 0.345 load imb.: force 6.0% pme mesh/force 1.195 Step Time 25455000 50910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38541e+03 2.38263e+04 1.68682e+04 1.80209e+02 2.90292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33851e+04 -1.76191e+03 -1.49638e+05 5.45009e+02 -1.36076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45511e+04 -8.15254e+04 7.27356e+05 3.00329e+02 3.08896e+02 Constr. rmsd 3.12689e-06 DD step 25459999 vol min/aver 0.358 load imb.: force 5.8% pme mesh/force 1.211 Step Time 25460000 50920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53318e+03 2.36225e+04 1.68796e+04 1.72450e+02 2.77062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34963e+04 -3.19175e+03 -1.47991e+05 5.65191e+02 -1.36135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49664e+04 -8.11691e+04 7.27482e+05 3.02615e+02 -4.61682e+02 Constr. rmsd 3.17319e-06 DD step 25464999 vol min/aver 0.361 load imb.: force 5.1% pme mesh/force 1.225 Step Time 25465000 50930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26030e+03 2.42738e+04 1.70214e+04 1.67108e+02 2.78784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35345e+04 -2.57719e+03 -1.48910e+05 5.39504e+02 -1.35971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56348e+04 -8.03367e+04 7.27619e+05 3.06295e+02 9.71854e+01 Constr. rmsd 3.24110e-06 DD step 25469999 vol min/aver 0.379 load imb.: force 7.1% pme mesh/force 1.196 Step Time 25470000 50940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35515e+03 2.41694e+04 1.68873e+04 1.52705e+02 2.75838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33677e+04 -2.67414e+03 -1.48181e+05 5.46882e+02 -1.35353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56058e+04 -7.97470e+04 7.27768e+05 3.06135e+02 -4.01864e+02 Constr. rmsd 3.10112e-06 DD step 25474999 vol min/aver 0.368 load imb.: force 5.8% pme mesh/force 1.214 Step Time 25475000 50950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25027e+03 2.42131e+04 1.68074e+04 1.67027e+02 2.72448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38322e+04 -1.94352e+03 -1.49334e+05 5.56945e+02 -1.36391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53383e+04 -8.10526e+04 7.27941e+05 3.04663e+02 9.37046e+01 Constr. rmsd 3.17546e-06 DD step 25479999 vol min/aver 0.340 load imb.: force 8.2% pme mesh/force 1.201 Step Time 25480000 50960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39370e+03 2.41576e+04 1.68938e+04 1.44770e+02 2.85432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34379e+04 -2.59827e+03 -1.48070e+05 6.05170e+02 -1.35057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54562e+04 -7.96007e+04 7.28055e+05 3.05312e+02 1.78100e+02 Constr. rmsd 3.22951e-06 DD step 25484999 vol min/aver 0.368 load imb.: force 7.5% pme mesh/force 1.183 Step Time 25485000 50970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48327e+03 2.38873e+04 1.68548e+04 1.65256e+02 2.88225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29691e+04 -3.03590e+03 -1.48227e+05 5.75191e+02 -1.35384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50127e+04 -8.03711e+04 7.28399e+05 3.02870e+02 -3.91501e+02 Constr. rmsd 3.12355e-06 DD step 25489999 vol min/aver 0.396 load imb.: force 6.8% pme mesh/force 1.231 Step Time 25490000 50980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40157e+03 2.38906e+04 1.68062e+04 1.58423e+02 2.74705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34419e+04 -2.17232e+03 -1.49025e+05 5.97645e+02 -1.36038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50415e+04 -8.09967e+04 7.28558e+05 3.03029e+02 1.79853e+02 Constr. rmsd 3.23578e-06 DD step 25494999 vol min/aver 0.329 load imb.: force 8.4% pme mesh/force 1.222 Step Time 25495000 50990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36645e+03 2.44071e+04 1.68546e+04 1.77197e+02 2.88993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33161e+04 -1.93181e+03 -1.48649e+05 5.96432e+02 -1.34605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53047e+04 -7.93008e+04 7.28714e+05 3.04478e+02 1.71048e+02 Constr. rmsd 3.10338e-06 DD step 25499999 vol min/aver 0.313 load imb.: force 6.6% pme mesh/force 1.244 Step Time 25500000 51000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24189e+03 2.37125e+04 1.70763e+04 2.22745e+02 2.82441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33508e+04 -2.16702e+03 -1.49251e+05 5.37941e+02 -1.36153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52580e+04 -8.08952e+04 7.28871e+05 3.04221e+02 2.23738e+02 Constr. rmsd 3.14317e-06 DD step 25504999 vol min/aver 0.346 load imb.: force 8.2% pme mesh/force 1.207 Step Time 25505000 51010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30235e+03 2.39154e+04 1.67852e+04 1.73734e+02 2.85970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35287e+04 -2.34962e+03 -1.48435e+05 5.62479e+02 -1.35714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53143e+04 -8.04000e+04 7.29001e+05 3.04531e+02 -2.87669e+02 Constr. rmsd 3.22652e-06 DD step 25509999 vol min/aver 0.345 load imb.: force 12.4% pme mesh/force 1.229 Step Time 25510000 51020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31500e+03 2.39450e+04 1.67869e+04 1.58991e+02 2.74726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31090e+04 -2.77832e+03 -1.47400e+05 5.77276e+02 -1.34757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48721e+04 -7.98846e+04 7.28906e+05 3.02096e+02 -6.31905e+02 Constr. rmsd 3.08917e-06 DD step 25514999 vol min/aver 0.344 load imb.: force 9.0% pme mesh/force 1.179 Step Time 25515000 51030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37645e+03 2.38651e+04 1.69935e+04 1.83580e+02 2.89390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30936e+04 -1.05654e+03 -1.49579e+05 5.37061e+02 -1.34879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52230e+04 -7.96564e+04 7.29186e+05 3.04028e+02 4.73601e+02 Constr. rmsd 3.30416e-06 DD step 25519999 vol min/aver 0.339 load imb.: force 6.5% pme mesh/force 1.232 Step Time 25520000 51040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41229e+03 2.40794e+04 1.69816e+04 1.65200e+02 2.80019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35073e+04 -2.28439e+03 -1.48235e+05 5.23438e+02 -1.35065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55856e+04 -7.94794e+04 7.29205e+05 3.06025e+02 -6.26690e+02 Constr. rmsd 3.18318e-06 DD step 25524999 vol min/aver 0.341 load imb.: force 5.6% pme mesh/force 1.218 Step Time 25525000 51050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39348e+03 2.41517e+04 1.69370e+04 1.39543e+02 2.92104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34913e+04 -2.33145e+03 -1.48078e+05 6.03077e+02 -1.34755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55054e+04 -7.92492e+04 7.29516e+05 3.05583e+02 -1.20042e+02 Constr. rmsd 3.17381e-06 DD step 25529999 vol min/aver 0.334 load imb.: force 5.9% pme mesh/force 1.222 Step Time 25530000 51060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38953e+03 2.35942e+04 1.68272e+04 2.10996e+02 2.80536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31105e+04 -1.77133e+03 -1.49531e+05 5.63939e+02 -1.36021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52204e+04 -8.08009e+04 7.29931e+05 3.04014e+02 -2.00787e+02 Constr. rmsd 3.29417e-06 DD step 25534999 vol min/aver 0.370 load imb.: force 5.1% pme mesh/force 1.219 Step Time 25535000 51070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23302e+03 2.39378e+04 1.67206e+04 1.87188e+02 2.76726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31968e+04 -1.92665e+03 -1.49586e+05 5.63219e+02 -1.36300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44351e+04 -8.18650e+04 7.29853e+05 2.99691e+02 1.33151e+02 Constr. rmsd 3.27485e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25539999 vol min/aver 0.356! load imb.: force 6.3% pme mesh/force 1.192 Step Time 25540000 51080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42835e+03 2.43442e+04 1.68364e+04 1.90910e+02 2.84205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32285e+04 -2.11236e+03 -1.48669e+05 5.92721e+02 -1.34775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48462e+04 -7.99287e+04 7.30160e+05 3.01954e+02 3.07446e+02 Constr. rmsd 3.16458e-06 DD step 25544999 vol min/aver 0.366 load imb.: force 8.0% pme mesh/force 1.240 Step Time 25545000 51090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45477e+03 2.40612e+04 1.71393e+04 2.39022e+02 2.75479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35731e+04 -1.46160e+03 -1.49138e+05 5.88410e+02 -1.34935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41793e+04 -8.07558e+04 7.30456e+05 2.98282e+02 -5.13963e+01 Constr. rmsd 3.02570e-06 DD step 25549999 vol min/aver 0.361 load imb.: force 5.2% pme mesh/force 1.219 Step Time 25550000 51100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33527e+03 2.39359e+04 1.70701e+04 2.06308e+02 2.80081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33055e+04 -2.16566e+03 -1.49508e+05 5.93819e+02 -1.36037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49398e+04 -8.10968e+04 7.30459e+05 3.02469e+02 -2.47558e+02 Constr. rmsd 3.22564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25554999 vol min/aver 0.341! load imb.: force 4.6% pme mesh/force 1.233 Step Time 25555000 51110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32290e+03 2.42092e+04 1.68777e+04 1.74294e+02 2.74397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34649e+04 -1.93918e+03 -1.49128e+05 5.37442e+02 -1.35666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47117e+04 -8.09543e+04 7.30611e+05 3.01213e+02 6.95785e+01 Constr. rmsd 3.19811e-06 DD step 25559999 vol min/aver 0.352 load imb.: force 5.6% pme mesh/force 1.232 Step Time 25560000 51120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36884e+03 2.40566e+04 1.68655e+04 1.71571e+02 2.82403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33767e+04 -2.71325e+03 -1.48216e+05 5.48756e+02 -1.35471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48623e+04 -8.06086e+04 7.30713e+05 3.02042e+02 -1.02750e+02 Constr. rmsd 3.16391e-06 DD step 25564999 vol min/aver 0.369 load imb.: force 6.7% pme mesh/force 1.199 Step Time 25565000 51130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40440e+03 2.44530e+04 1.68497e+04 1.50116e+02 2.80724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36145e+04 -2.95453e+03 -1.47133e+05 6.38771e+02 -1.34399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50606e+04 -7.93383e+04 7.30936e+05 3.03134e+02 1.48605e+02 Constr. rmsd 3.24880e-06 DD step 25569999 vol min/aver 0.346 load imb.: force 5.1% pme mesh/force 1.228 Step Time 25570000 51140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48400e+03 2.38323e+04 1.69205e+04 2.14058e+02 2.75709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38252e+04 -2.59782e+03 -1.48397e+05 5.93757e+02 -1.36018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44137e+04 -8.16042e+04 7.31061e+05 2.99573e+02 -1.36516e+02 Constr. rmsd 3.14638e-06 DD step 25574999 vol min/aver 0.335 load imb.: force 7.4% pme mesh/force 1.255 Step Time 25575000 51150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26764e+03 2.38621e+04 1.70915e+04 1.65749e+02 2.88102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31362e+04 -2.62100e+03 -1.48132e+05 5.63803e+02 -1.35057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48291e+04 -8.02280e+04 7.31227e+05 3.01860e+02 4.36707e+02 Constr. rmsd 3.12517e-06 DD step 25579999 vol min/aver 0.333 load imb.: force 7.2% pme mesh/force 1.190 Step Time 25580000 51160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42490e+03 2.40826e+04 1.69699e+04 1.86760e+02 2.76877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32923e+04 -2.51606e+03 -1.48248e+05 5.41072e+02 -1.35083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49686e+04 -8.01140e+04 7.31474e+05 3.02628e+02 -5.42088e+02 Constr. rmsd 3.24619e-06 DD step 25584999 vol min/aver 0.335 load imb.: force 6.2% pme mesh/force 1.206 Step Time 25585000 51170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38662e+03 2.39682e+04 1.68907e+04 1.52871e+02 2.77348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33977e+04 -2.60622e+03 -1.49777e+05 6.08523e+02 -1.37000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39176e+04 -8.30824e+04 7.31818e+05 2.96842e+02 -2.70828e+02 Constr. rmsd 3.00243e-06 DD step 25589999 vol min/aver 0.338 load imb.: force 7.2% pme mesh/force 1.244 Step Time 25590000 51180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47900e+03 2.42161e+04 1.69664e+04 1.47347e+02 2.83675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35468e+04 -1.63416e+03 -1.49597e+05 5.89349e+02 -1.35543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56206e+04 -7.99228e+04 7.31807e+05 3.06217e+02 3.83232e+02 Constr. rmsd 3.09503e-06 DD step 25594999 vol min/aver 0.340 load imb.: force 6.3% pme mesh/force 1.180 Step Time 25595000 51190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38570e+03 2.42925e+04 1.70534e+04 1.65229e+02 2.90831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37775e+04 -2.45103e+03 -1.48129e+05 5.71922e+02 -1.34980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50035e+04 -7.99766e+04 7.32057e+05 3.02820e+02 4.28651e+02 Constr. rmsd 3.24359e-06 DD step 25599999 vol min/aver 0.356 load imb.: force 5.8% pme mesh/force 1.194 Step Time 25600000 51200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42565e+03 2.41511e+04 1.66936e+04 1.74304e+02 2.83567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36243e+04 -1.71501e+03 -1.48994e+05 5.87703e+02 -1.35465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53385e+04 -8.01269e+04 7.32059e+05 3.04664e+02 1.67063e+02 Constr. rmsd 3.21330e-06 DD step 25604999 vol min/aver 0.343 load imb.: force 7.6% pme mesh/force 1.233 Step Time 25605000 51210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41059e+03 2.37023e+04 1.68139e+04 1.65495e+02 2.82071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33467e+04 -1.83519e+03 -1.49434e+05 5.94021e+02 -1.36109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56009e+04 -8.05083e+04 7.31882e+05 3.06109e+02 -6.69428e+01 Constr. rmsd 3.19673e-06 DD step 25609999 vol min/aver 0.366 load imb.: force 6.6% pme mesh/force 1.208 Step Time 25610000 51220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37954e+03 2.42236e+04 1.68068e+04 1.67516e+02 2.69189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29987e+04 -9.42790e+02 -1.49910e+05 5.34510e+02 -1.35048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53366e+04 -7.97114e+04 7.32153e+05 3.04654e+02 3.94137e+02 Constr. rmsd 3.21011e-06 DD step 25614999 vol min/aver 0.308 load imb.: force 6.3% pme mesh/force 1.174 Step Time 25615000 51230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47280e+03 2.36073e+04 1.68121e+04 1.27591e+02 2.84881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32777e+04 -1.71822e+03 -1.49911e+05 5.64572e+02 -1.36474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45834e+04 -8.18904e+04 7.32457e+05 3.00507e+02 3.54574e+01 Constr. rmsd 3.14027e-06 DD step 25619999 vol min/aver 0.315 load imb.: force 6.2% pme mesh/force 1.215 Step Time 25620000 51240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41582e+03 2.41993e+04 1.67267e+04 1.42003e+02 2.88277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31003e+04 -2.05415e+03 -1.48772e+05 6.08271e+02 -1.34951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48657e+04 -8.00854e+04 7.32328e+05 3.02061e+02 -6.59512e+01 Constr. rmsd 3.12110e-06 DD step 25624999 vol min/aver 0.331 load imb.: force 6.0% pme mesh/force 1.207 Step Time 25625000 51250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27219e+03 2.38306e+04 1.67069e+04 1.79237e+02 2.76539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32662e+04 -1.98916e+03 -1.48664e+05 5.31454e+02 -1.35634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47762e+04 -8.08575e+04 7.32462e+05 3.01568e+02 -6.92870e+01 Constr. rmsd 3.05688e-06 DD step 25629999 vol min/aver 0.321 load imb.: force 5.7% pme mesh/force 1.195 Step Time 25630000 51260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41651e+03 2.40978e+04 1.67703e+04 1.75328e+02 2.76463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32379e+04 -2.14766e+03 -1.49050e+05 6.07830e+02 -1.35603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50719e+04 -8.05308e+04 7.33024e+05 3.03196e+02 1.44379e+02 Constr. rmsd 3.08479e-06 DD step 25634999 vol min/aver 0.307 load imb.: force 5.4% pme mesh/force 1.195 Step Time 25635000 51270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46676e+03 2.45010e+04 1.69862e+04 1.90368e+02 2.77042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36796e+04 -1.80850e+03 -1.48420e+05 5.62494e+02 -1.34430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51403e+04 -7.92900e+04 7.32999e+05 3.03573e+02 -2.46002e+02 Constr. rmsd 3.29868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25639999 vol min/aver 0.293! load imb.: force 8.1% pme mesh/force 1.157 Step Time 25640000 51280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45964e+03 2.42554e+04 1.68910e+04 1.69935e+02 2.99584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34006e+04 -1.94048e+03 -1.48701e+05 6.02938e+02 -1.34667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61406e+04 -7.85266e+04 7.33006e+05 3.09080e+02 4.84495e+02 Constr. rmsd 3.22713e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25644999 vol min/aver 0.288! load imb.: force 7.9% pme mesh/force 1.172 Step Time 25645000 51290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24549e+03 2.38132e+04 1.68588e+04 1.28577e+02 2.78725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34029e+04 -2.55743e+03 -1.49042e+05 5.64431e+02 -1.36604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47007e+04 -8.19036e+04 7.33294e+05 3.01153e+02 2.41101e+01 Constr. rmsd 3.14311e-06 DD step 25649999 vol min/aver 0.307 load imb.: force 7.3% pme mesh/force 1.205 Step Time 25650000 51300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24806e+03 2.43352e+04 1.69821e+04 1.94842e+02 2.82871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36012e+04 -2.02662e+03 -1.48469e+05 5.79341e+02 -1.34929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52893e+04 -7.96395e+04 7.33294e+05 3.04393e+02 1.25454e+02 Constr. rmsd 3.05958e-06 DD step 25654999 vol min/aver 0.299 load imb.: force 7.0% pme mesh/force 1.193 Step Time 25655000 51310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34487e+03 2.41907e+04 1.71033e+04 1.60947e+02 2.80749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38201e+04 -2.38756e+03 -1.47664e+05 5.82213e+02 -1.34682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45219e+04 -8.01605e+04 7.33411e+05 3.00168e+02 1.65802e+01 Constr. rmsd 3.11757e-06 DD step 25659999 vol min/aver 0.362 load imb.: force 10.0% pme mesh/force 1.145 Step Time 25660000 51320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40888e+03 2.40927e+04 1.71208e+04 1.94556e+02 2.79619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33203e+04 -2.41675e+03 -1.48638e+05 5.27029e+02 -1.35235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47649e+04 -8.04702e+04 7.33796e+05 3.01506e+02 -1.49434e+02 Constr. rmsd 3.15635e-06 DD step 25664999 vol min/aver 0.359 load imb.: force 7.6% pme mesh/force 1.180 Step Time 25665000 51330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50214e+03 2.38558e+04 1.68179e+04 2.03588e+02 2.73644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37669e+04 -2.43329e+03 -1.48543e+05 5.66690e+02 -1.36061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46039e+04 -8.14572e+04 7.33876e+05 3.00620e+02 -1.48383e+02 Constr. rmsd 3.12322e-06 DD step 25669999 vol min/aver 0.357 load imb.: force 7.1% pme mesh/force 1.196 Step Time 25670000 51340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29861e+03 2.36368e+04 1.67277e+04 1.81216e+02 2.80153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36204e+04 -1.77506e+03 -1.48970e+05 5.81317e+02 -1.36138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47588e+04 -8.13790e+04 7.33956e+05 3.01473e+02 -1.95621e+02 Constr. rmsd 3.17513e-06 DD step 25674999 vol min/aver 0.368 load imb.: force 5.9% pme mesh/force 1.229 Step Time 25675000 51350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32464e+03 2.43366e+04 1.68708e+04 1.84458e+02 2.80559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36597e+04 -2.24588e+03 -1.49092e+05 5.66939e+02 -1.35908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52430e+04 -8.06651e+04 7.34224e+05 3.04138e+02 3.18012e+02 Constr. rmsd 3.18798e-06 DD step 25679999 vol min/aver 0.363 load imb.: force 6.7% pme mesh/force 1.209 Step Time 25680000 51360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52540e+03 2.42043e+04 1.68030e+04 1.86298e+02 2.71751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36162e+04 -2.30170e+03 -1.47791e+05 5.83235e+02 -1.34689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49387e+04 -7.97499e+04 7.34207e+05 3.02463e+02 -5.06375e+02 Constr. rmsd 3.10851e-06 DD step 25684999 vol min/aver 0.322 load imb.: force 4.7% pme mesh/force 1.224 Step Time 25685000 51370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27529e+03 2.43741e+04 1.70035e+04 1.44711e+02 2.86823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33706e+04 -1.86700e+03 -1.48804e+05 5.91338e+02 -1.34784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55651e+04 -7.92189e+04 7.34305e+05 3.05912e+02 5.99929e+02 Constr. rmsd 3.34223e-06 DD step 25689999 vol min/aver 0.336 load imb.: force 7.6% pme mesh/force 1.200 Step Time 25690000 51380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42429e+03 2.41192e+04 1.68989e+04 1.50604e+02 2.81054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37379e+04 -2.89320e+03 -1.47611e+05 5.50442e+02 -1.35288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48271e+04 -8.04606e+04 7.34491e+05 3.01848e+02 -2.82067e+02 Constr. rmsd 3.07568e-06 DD step 25694999 vol min/aver 0.378 load imb.: force 7.6% pme mesh/force 1.202 Step Time 25695000 51390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36540e+03 2.43725e+04 1.69175e+04 2.10662e+02 2.76226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35631e+04 -2.23770e+03 -1.48068e+05 5.45637e+02 -1.34695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53983e+04 -7.92964e+04 7.34706e+05 3.04993e+02 1.73823e+02 Constr. rmsd 3.34153e-06 DD step 25699999 vol min/aver 0.354 load imb.: force 5.2% pme mesh/force 1.211 Step Time 25700000 51400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13760e+03 2.36976e+04 1.67820e+04 1.76928e+02 2.76925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36856e+04 -1.72361e+03 -1.49224e+05 6.03942e+02 -1.36466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54217e+04 -8.10439e+04 7.34714e+05 3.05122e+02 1.43495e+02 Constr. rmsd 3.28250e-06 DD step 25704999 vol min/aver 0.355 load imb.: force 9.7% pme mesh/force 1.170 Step Time 25705000 51410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43957e+03 2.44135e+04 1.67921e+04 1.54032e+02 2.72663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38138e+04 -1.67209e+03 -1.48149e+05 5.81285e+02 -1.34528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52436e+04 -7.92845e+04 7.34834e+05 3.04142e+02 1.29320e+02 Constr. rmsd 3.22009e-06 DD step 25709999 vol min/aver 0.343 load imb.: force 9.6% pme mesh/force 1.152 Step Time 25710000 51420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42879e+03 2.40409e+04 1.68768e+04 1.68732e+02 2.89396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35779e+04 -1.66362e+03 -1.48779e+05 5.42253e+02 -1.35069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50927e+04 -7.99764e+04 7.35004e+05 3.03311e+02 3.84706e+02 Constr. rmsd 3.14168e-06 DD step 25714999 vol min/aver 0.328 load imb.: force 6.4% pme mesh/force 1.205 Step Time 25715000 51430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57800e+03 2.42914e+04 1.69743e+04 2.14276e+02 2.85096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29037e+04 -2.76903e+03 -1.48249e+05 5.73391e+02 -1.34440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51590e+04 -7.92807e+04 7.35285e+05 3.03676e+02 -1.89671e+02 Constr. rmsd 3.22120e-06 DD step 25719999 vol min/aver 0.324 load imb.: force 8.7% pme mesh/force 1.217 Step Time 25720000 51440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39474e+03 2.40992e+04 1.67915e+04 1.55813e+02 2.86855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34328e+04 -2.61829e+03 -1.47878e+05 5.66346e+02 -1.35053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55647e+04 -7.94884e+04 7.35219e+05 3.05909e+02 1.15855e+02 Constr. rmsd 3.35110e-06 DD step 25724999 vol min/aver 0.363 load imb.: force 5.8% pme mesh/force 1.225 Step Time 25725000 51450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37537e+03 2.35655e+04 1.67016e+04 1.67836e+02 2.78954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33600e+04 -2.33678e+03 -1.48988e+05 5.91738e+02 -1.36493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43772e+04 -8.21159e+04 7.35629e+05 2.99372e+02 2.76316e+02 Constr. rmsd 3.13987e-06 DD step 25729999 vol min/aver 0.377 load imb.: force 5.3% pme mesh/force 1.202 Step Time 25730000 51460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42042e+03 2.41535e+04 1.69599e+04 1.75401e+02 2.89322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36297e+04 -1.90201e+03 -1.47888e+05 5.35730e+02 -1.34282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60139e+04 -7.82676e+04 7.35780e+05 3.08383e+02 1.58978e+01 Constr. rmsd 3.20397e-06 DD step 25734999 vol min/aver 0.447 load imb.: force 6.5% pme mesh/force 1.203 Step Time 25735000 51470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44374e+03 2.40471e+04 1.67622e+04 1.78607e+02 2.83880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33600e+04 -1.90405e+03 -1.48279e+05 5.69967e+02 -1.34703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48259e+04 -7.98771e+04 7.35885e+05 3.01842e+02 -1.36747e+01 Constr. rmsd 3.17475e-06 DD step 25739999 vol min/aver 0.370 load imb.: force 7.0% pme mesh/force 1.230 Step Time 25740000 51480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25031e+03 2.42463e+04 1.66602e+04 1.33426e+02 2.78359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34892e+04 -2.50909e+03 -1.48622e+05 5.72516e+02 -1.35974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51976e+04 -8.07767e+04 7.36138e+05 3.03888e+02 1.80726e+02 Constr. rmsd 3.32352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25744999 vol min/aver 0.332! load imb.: force 5.5% pme mesh/force 1.201 Step Time 25745000 51490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33985e+03 2.40050e+04 1.66693e+04 1.87724e+02 2.83602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34622e+04 -1.90763e+03 -1.49621e+05 6.00587e+02 -1.36352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46376e+04 -8.17146e+04 7.36319e+05 3.00805e+02 1.43590e+02 Constr. rmsd 3.13576e-06 DD step 25749999 vol min/aver 0.348 load imb.: force 7.2% pme mesh/force 1.246 Step Time 25750000 51500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43069e+03 2.41492e+04 1.68137e+04 1.60264e+02 2.83439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36181e+04 -2.11324e+03 -1.48423e+05 5.86413e+02 -1.35179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51923e+04 -7.99869e+04 7.36357e+05 3.03859e+02 -2.93219e+02 Constr. rmsd 3.25792e-06 DD step 25754999 vol min/aver 0.408 load imb.: force 4.9% pme mesh/force 1.235 Step Time 25755000 51510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43829e+03 2.35961e+04 1.67882e+04 1.70106e+02 2.83745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32954e+04 -2.15333e+03 -1.48269e+05 5.87542e+02 -1.35300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51181e+04 -8.01820e+04 7.36274e+05 3.03451e+02 -4.61570e+01 Constr. rmsd 3.19038e-06 DD step 25759999 vol min/aver 0.402 load imb.: force 7.4% pme mesh/force 1.208 Step Time 25760000 51520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35629e+03 2.42373e+04 1.67929e+04 1.36046e+02 2.69323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37533e+04 -2.28807e+03 -1.48148e+05 5.74995e+02 -1.35399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47108e+04 -8.06877e+04 7.36432e+05 3.01209e+02 -2.51752e+02 Constr. rmsd 3.21676e-06 DD step 25764999 vol min/aver 0.346 load imb.: force 5.2% pme mesh/force 1.198 Step Time 25765000 51530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53734e+03 2.39487e+04 1.67916e+04 1.79630e+02 2.81758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34923e+04 -1.61578e+03 -1.48965e+05 6.25499e+02 -1.35172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47955e+04 -8.03768e+04 7.36760e+05 3.01675e+02 6.35469e+01 Constr. rmsd 3.15380e-06 DD step 25769999 vol min/aver 0.366 load imb.: force 7.0% pme mesh/force 1.202 Step Time 25770000 51540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43281e+03 2.39526e+04 1.68750e+04 1.84509e+02 2.85044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38424e+04 -1.99104e+03 -1.48527e+05 6.04106e+02 -1.35461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48317e+04 -8.06295e+04 7.36989e+05 3.01874e+02 -2.30695e+02 Constr. rmsd 3.28732e-06 DD step 25774999 vol min/aver 0.397 load imb.: force 7.4% pme mesh/force 1.238 Step Time 25775000 51550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52582e+03 2.39596e+04 1.69737e+04 1.63730e+02 2.88493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35689e+04 -2.15526e+03 -1.47941e+05 5.72707e+02 -1.34585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52900e+04 -7.92946e+04 7.37134e+05 3.04397e+02 -7.20318e+01 Constr. rmsd 3.12106e-06 DD step 25779999 vol min/aver 0.349 load imb.: force 7.4% pme mesh/force 1.217 Step Time 25780000 51560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39461e+03 2.41171e+04 1.67561e+04 1.85900e+02 2.80926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38844e+04 -1.59335e+03 -1.48681e+05 5.91799e+02 -1.35304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55456e+04 -7.97585e+04 7.37343e+05 3.05804e+02 6.19263e+02 Constr. rmsd 3.29828e-06 DD step 25784999 vol min/aver 0.321 load imb.: force 7.4% pme mesh/force 1.192 Step Time 25785000 51570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50082e+03 2.38327e+04 1.67284e+04 1.73194e+02 2.77891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40876e+04 -1.89582e+03 -1.48890e+05 5.41383e+02 -1.36318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48321e+04 -8.14857e+04 7.37472e+05 3.01876e+02 2.39392e+02 Constr. rmsd 3.01674e-06 DD step 25789999 vol min/aver 0.328 load imb.: force 5.8% pme mesh/force 1.228 Step Time 25790000 51580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46621e+03 2.43483e+04 1.69333e+04 1.75082e+02 2.82515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37696e+04 -2.29430e+03 -1.48054e+05 5.92750e+02 -1.34777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53139e+04 -7.94632e+04 7.37425e+05 3.04529e+02 -1.55185e+02 Constr. rmsd 3.23411e-06 DD step 25794999 vol min/aver 0.324 load imb.: force 8.5% pme mesh/force 1.219 Step Time 25795000 51590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40179e+03 2.40046e+04 1.69383e+04 1.62176e+02 2.87005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36547e+04 -2.11732e+03 -1.49249e+05 5.71579e+02 -1.36072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50709e+04 -8.10013e+04 7.37749e+05 3.03191e+02 2.22207e+02 Constr. rmsd 3.14246e-06 Writing checkpoint, step 25798900 at Wed Mar 8 00:42:19 2023 DD step 25799999 vol min/aver 0.335 load imb.: force 9.1% pme mesh/force 1.227 Step Time 25800000 51600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49378e+03 2.41757e+04 1.68676e+04 1.39261e+02 2.74714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39768e+04 -2.80763e+03 -1.47520e+05 5.63556e+02 -1.35318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55057e+04 -7.98120e+04 7.38004e+05 3.05585e+02 -5.67498e+02 Constr. rmsd 3.39806e-06 DD step 25804999 vol min/aver 0.325 load imb.: force 6.6% pme mesh/force 1.187 Step Time 25805000 51610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31737e+03 2.36359e+04 1.70676e+04 1.63049e+02 2.90266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34788e+04 -1.98470e+03 -1.48716e+05 5.79419e+02 -1.35513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50247e+04 -8.04886e+04 7.37995e+05 3.02936e+02 9.14425e+01 Constr. rmsd 3.06537e-06 DD step 25809999 vol min/aver 0.368 load imb.: force 5.8% pme mesh/force 1.178 Step Time 25810000 51620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42468e+03 2.40424e+04 1.66956e+04 1.65429e+02 2.87256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35822e+04 -2.27789e+03 -1.48251e+05 5.58808e+02 -1.35351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56337e+04 -7.97175e+04 7.38177e+05 3.06289e+02 2.11269e+02 Constr. rmsd 3.45182e-06 DD step 25814999 vol min/aver 0.335 load imb.: force 5.4% pme mesh/force 1.196 Step Time 25815000 51630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28972e+03 2.39299e+04 1.66526e+04 1.51526e+02 2.82384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30413e+04 -2.75829e+03 -1.48924e+05 5.79273e+02 -1.36296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47784e+04 -8.15180e+04 7.38128e+05 3.01581e+02 1.00993e+02 Constr. rmsd 3.17471e-06 DD step 25819999 vol min/aver 0.365 load imb.: force 7.4% pme mesh/force 1.231 Step Time 25820000 51640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38439e+03 2.36142e+04 1.70047e+04 1.96294e+02 3.03047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34195e+04 -2.05468e+03 -1.48689e+05 5.79245e+02 -1.35354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56003e+04 -7.97540e+04 7.38474e+05 3.06105e+02 9.61718e+02 Constr. rmsd 3.35527e-06 DD step 25824999 vol min/aver 0.403 load imb.: force 6.2% pme mesh/force 1.232 Step Time 25825000 51650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30878e+03 2.36782e+04 1.67392e+04 2.06657e+02 2.79459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32814e+04 -1.81880e+03 -1.50152e+05 5.77310e+02 -1.36948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46036e+04 -8.23440e+04 7.38730e+05 3.00618e+02 -2.71419e+02 Constr. rmsd 3.33167e-06 DD step 25829999 vol min/aver 0.355 load imb.: force 4.8% pme mesh/force 1.234 Step Time 25830000 51660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35690e+03 2.44646e+04 1.66746e+04 1.78505e+02 2.87072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36344e+04 -2.34102e+03 -1.48330e+05 6.10544e+02 -1.35149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58203e+04 -7.93291e+04 7.38790e+05 3.07317e+02 1.63776e+02 Constr. rmsd 3.18155e-06 DD step 25834999 vol min/aver 0.324 load imb.: force 6.3% pme mesh/force 1.232 Step Time 25835000 51670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12112e+03 2.39263e+04 1.68901e+04 1.65901e+02 2.81814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37845e+04 -2.55903e+03 -1.48557e+05 5.70388e+02 -1.36409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54309e+04 -8.09781e+04 7.38848e+05 3.05173e+02 3.33793e+02 Constr. rmsd 3.15364e-06 DD step 25839999 vol min/aver 0.335 load imb.: force 6.8% pme mesh/force 1.163 Step Time 25840000 51680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33263e+03 2.40592e+04 1.67585e+04 1.45238e+02 2.93058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35396e+04 -1.85860e+03 -1.48967e+05 5.63493e+02 -1.35575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56243e+04 -7.99508e+04 7.39102e+05 3.06238e+02 5.78458e+02 Constr. rmsd 3.25168e-06 DD step 25844999 vol min/aver 0.433 load imb.: force 6.6% pme mesh/force 1.264 Step Time 25845000 51690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37555e+03 2.39389e+04 1.68514e+04 1.77958e+02 2.82151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35828e+04 -2.03272e+03 -1.49214e+05 5.99122e+02 -1.36065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48694e+04 -8.11959e+04 7.39094e+05 3.02081e+02 4.50634e+02 Constr. rmsd 3.37432e-06 DD step 25849999 vol min/aver 0.374 load imb.: force 6.2% pme mesh/force 1.191 Step Time 25850000 51700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24775e+03 2.39804e+04 1.67624e+04 1.60184e+02 2.84500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36111e+04 -2.27597e+03 -1.48953e+05 5.87140e+02 -1.36257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50753e+04 -8.11821e+04 7.39255e+05 3.03215e+02 4.04263e+02 Constr. rmsd 3.22019e-06 DD step 25854999 vol min/aver 0.340 load imb.: force 6.7% pme mesh/force 1.233 Step Time 25855000 51710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34244e+03 2.38690e+04 1.68445e+04 2.13629e+02 2.77216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33259e+04 -2.38302e+03 -1.48250e+05 5.11822e+02 -1.35406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55747e+04 -7.98310e+04 7.39506e+05 3.05965e+02 4.17061e+01 Constr. rmsd 3.14111e-06 DD step 25859999 vol min/aver 0.337 load imb.: force 7.6% pme mesh/force 1.233 Step Time 25860000 51720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21518e+03 2.40678e+04 1.67382e+04 2.29673e+02 2.75295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35737e+04 -3.58683e+03 -1.46524e+05 6.01322e+02 -1.35079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48362e+04 -8.02426e+04 7.39381e+05 3.01899e+02 -5.99337e+02 Constr. rmsd 2.98916e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25864999 vol min/aver 0.292! load imb.: force 6.9% pme mesh/force 1.187 Step Time 25865000 51730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18563e+03 2.40872e+04 1.67695e+04 1.94685e+02 2.78934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33851e+04 -2.14505e+03 -1.48476e+05 5.67558e+02 -1.35413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54482e+04 -7.99645e+04 7.39830e+05 3.05268e+02 1.94015e+02 Constr. rmsd 3.10058e-06 DD step 25869999 vol min/aver 0.309 load imb.: force 6.1% pme mesh/force 1.204 Step Time 25870000 51740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25508e+03 2.39156e+04 1.68996e+04 1.73882e+02 2.80801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35103e+04 -2.36387e+03 -1.49426e+05 5.67881e+02 -1.36680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51267e+04 -8.15535e+04 7.39931e+05 3.03498e+02 2.81107e+01 Constr. rmsd 3.31373e-06 DD step 25874999 vol min/aver 0.364 load imb.: force 7.4% pme mesh/force 1.212 Step Time 25875000 51750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37784e+03 2.40582e+04 1.69069e+04 1.49039e+02 2.88256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36732e+04 -2.67921e+03 -1.48524e+05 5.62047e+02 -1.35939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50768e+04 -8.08626e+04 7.40250e+05 3.03223e+02 1.02281e+02 Constr. rmsd 3.34153e-06 DD step 25879999 vol min/aver 0.336 load imb.: force 6.5% pme mesh/force 1.167 Step Time 25880000 51760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39172e+03 2.41204e+04 1.66760e+04 1.78091e+02 2.90099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33626e+04 -2.55705e+03 -1.48617e+05 5.28183e+02 -1.35741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50232e+04 -8.07178e+04 7.40423e+05 3.02928e+02 4.74167e+02 Constr. rmsd 3.19192e-06 DD step 25884999 vol min/aver 0.341 load imb.: force 6.4% pme mesh/force 1.201 Step Time 25885000 51770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30877e+03 2.38150e+04 1.67794e+04 1.47362e+02 2.88078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35905e+04 -2.29422e+03 -1.49308e+05 5.62081e+02 -1.36699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55884e+04 -8.11110e+04 7.40540e+05 3.06040e+02 4.52660e+02 Constr. rmsd 3.14805e-06 DD step 25889999 vol min/aver 0.347 load imb.: force 5.7% pme mesh/force 1.193 Step Time 25890000 51780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46847e+03 2.39002e+04 1.68193e+04 1.62396e+02 2.85940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32797e+04 -2.48307e+03 -1.49131e+05 5.61471e+02 -1.36122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49603e+04 -8.11621e+04 7.40692e+05 3.02582e+02 -1.43813e+02 Constr. rmsd 3.21063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25894999 vol min/aver 0.334! load imb.: force 7.1% pme mesh/force 1.251 Step Time 25895000 51790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24828e+03 2.38368e+04 1.68444e+04 1.43237e+02 2.88942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32129e+04 -1.91375e+03 -1.49222e+05 6.20699e+02 -1.35766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50765e+04 -8.06896e+04 7.40475e+05 3.03222e+02 8.86898e+01 Constr. rmsd 3.23345e-06 DD step 25899999 vol min/aver 0.365 load imb.: force 6.8% pme mesh/force 1.218 Step Time 25900000 51800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34499e+03 2.39930e+04 1.69215e+04 1.59636e+02 2.89487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33626e+04 -2.58903e+03 -1.48441e+05 6.53840e+02 -1.35425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38056e+04 -8.16191e+04 7.40843e+05 2.96225e+02 4.25443e+02 Constr. rmsd 3.06935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25904999 vol min/aver 0.326! load imb.: force 6.0% pme mesh/force 1.233 Step Time 25905000 51810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32500e+03 2.36324e+04 1.67939e+04 1.83405e+02 2.79930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35678e+04 -3.04205e+03 -1.48578e+05 5.73289e+02 -1.36881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56284e+04 -8.12522e+04 7.41108e+05 3.06260e+02 -3.61521e+00 Constr. rmsd 3.12267e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25909999 vol min/aver 0.326! load imb.: force 4.3% pme mesh/force 1.224 Step Time 25910000 51820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17295e+03 2.39724e+04 1.66204e+04 2.04234e+02 2.81388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37610e+04 -2.72629e+03 -1.48010e+05 5.73247e+02 -1.36140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54136e+04 -8.07262e+04 7.41019e+05 3.05078e+02 -5.20682e+02 Constr. rmsd 3.29077e-06 DD step 25914999 vol min/aver 0.359 load imb.: force 7.3% pme mesh/force 1.209 Step Time 25915000 51830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37692e+03 2.37561e+04 1.67133e+04 1.64883e+02 2.85019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31031e+04 -2.07423e+03 -1.48986e+05 5.85552e+02 -1.35716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51754e+04 -8.05405e+04 7.41336e+05 3.03766e+02 2.59259e+02 Constr. rmsd 3.25151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25919999 vol min/aver 0.301! load imb.: force 8.3% pme mesh/force 1.234 Step Time 25920000 51840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43476e+03 2.42507e+04 1.68593e+04 1.65833e+02 2.88452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31852e+04 -2.72292e+03 -1.48608e+05 5.68610e+02 -1.35352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52407e+04 -8.01116e+04 7.41526e+05 3.04126e+02 -2.87841e+01 Constr. rmsd 3.28998e-06 DD step 25924999 vol min/aver 0.359 load imb.: force 7.2% pme mesh/force 1.223 Step Time 25925000 51850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47643e+03 2.38631e+04 1.69252e+04 1.81177e+02 2.87701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33494e+04 -2.96239e+03 -1.47832e+05 5.74194e+02 -1.35247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45584e+04 -8.06886e+04 7.41641e+05 3.00369e+02 -3.55943e+02 Constr. rmsd 3.11137e-06 DD step 25929999 vol min/aver 0.372 load imb.: force 5.7% pme mesh/force 1.195 Step Time 25930000 51860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33358e+03 2.42209e+04 1.68595e+04 1.90025e+02 2.90650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32886e+04 -2.57054e+03 -1.48923e+05 5.69471e+02 -1.35702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54362e+04 -8.02658e+04 7.41962e+05 3.05202e+02 -6.53728e+01 Constr. rmsd 3.15800e-06 DD step 25934999 vol min/aver 0.363 load imb.: force 6.8% pme mesh/force 1.231 Step Time 25935000 51870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54481e+03 2.37859e+04 1.70671e+04 1.78674e+02 2.89279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33598e+04 -2.69313e+03 -1.48126e+05 5.93868e+02 -1.35116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44016e+04 -8.07140e+04 7.41906e+05 2.99506e+02 1.36266e+01 Constr. rmsd 3.18499e-06 DD step 25939999 vol min/aver 0.365 load imb.: force 6.2% pme mesh/force 1.239 Step Time 25940000 51880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47592e+03 2.40198e+04 1.68652e+04 2.10624e+02 2.79351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33007e+04 -2.16291e+03 -1.48712e+05 6.13905e+02 -1.35197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55515e+04 -7.96452e+04 7.42095e+05 3.05837e+02 4.56638e+00 Constr. rmsd 3.51472e-06 DD step 25944999 vol min/aver 0.330 load imb.: force 8.5% pme mesh/force 1.209 Step Time 25945000 51890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47587e+03 2.40092e+04 1.67039e+04 1.56976e+02 2.84533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33496e+04 -2.22304e+03 -1.49286e+05 5.77576e+02 -1.36090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48410e+04 -8.12490e+04 7.42270e+05 3.01925e+02 5.20652e+01 Constr. rmsd 3.20585e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25949999 vol min/aver 0.372! load imb.: force 6.6% pme mesh/force 1.229 Step Time 25950000 51900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30222e+03 2.41467e+04 1.69689e+04 1.77666e+02 2.83473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34367e+04 -3.11437e+03 -1.48530e+05 5.93471e+02 -1.36058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52220e+04 -8.08358e+04 7.42512e+05 3.04023e+02 2.90879e+02 Constr. rmsd 3.19217e-06 DD step 25954999 vol min/aver 0.353 load imb.: force 6.2% pme mesh/force 1.259 Step Time 25955000 51910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29872e+03 2.36800e+04 1.67942e+04 1.72150e+02 2.86933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34821e+04 -2.56887e+03 -1.48914e+05 5.55037e+02 -1.36595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46024e+04 -8.19926e+04 7.42738e+05 3.00611e+02 2.60833e+02 Constr. rmsd 3.27868e-06 DD step 25959999 vol min/aver 0.351 load imb.: force 6.5% pme mesh/force 1.221 Step Time 25960000 51920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26512e+03 2.40444e+04 1.68275e+04 1.56895e+02 2.82362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33174e+04 -2.05353e+03 -1.49110e+05 5.57197e+02 -1.35806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57840e+04 -8.00225e+04 7.42772e+05 3.07117e+02 2.55858e+00 Constr. rmsd 3.09096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25964999 vol min/aver 0.313! load imb.: force 7.0% pme mesh/force 1.219 Step Time 25965000 51930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45907e+03 2.39919e+04 1.67799e+04 1.79557e+02 2.81651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32571e+04 -2.85403e+03 -1.48116e+05 6.33450e+02 -1.35367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51173e+04 -8.02497e+04 7.42706e+05 3.03446e+02 -1.77632e+02 Constr. rmsd 3.17547e-06 DD step 25969999 vol min/aver 0.341 load imb.: force 6.2% pme mesh/force 1.227 Step Time 25970000 51940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26896e+03 2.41714e+04 1.67044e+04 1.58330e+02 2.81042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33268e+04 -2.95759e+03 -1.48983e+05 5.64192e+02 -1.36590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45611e+04 -8.20285e+04 7.43228e+05 3.00384e+02 -5.39249e+02 Constr. rmsd 3.19556e-06 DD step 25974999 vol min/aver 0.357 load imb.: force 8.3% pme mesh/force 1.220 Step Time 25975000 51950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30133e+03 2.39278e+04 1.67990e+04 1.79491e+02 2.83137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32520e+04 -1.89169e+03 -1.49346e+05 5.58457e+02 -1.35892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46874e+04 -8.12047e+04 7.43229e+05 3.01079e+02 -2.22255e+01 Constr. rmsd 3.09218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25979999 vol min/aver 0.308! load imb.: force 6.0% pme mesh/force 1.230 Step Time 25980000 51960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47060e+03 2.35517e+04 1.68809e+04 1.86346e+02 2.89739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29716e+04 -2.80148e+03 -1.48598e+05 5.78228e+02 -1.35806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47036e+04 -8.11021e+04 7.43252e+05 3.01169e+02 -3.49931e+02 Constr. rmsd 3.03936e-06 DD step 25984999 vol min/aver 0.331 load imb.: force 6.8% pme mesh/force 1.238 Step Time 25985000 51970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54977e+03 2.40467e+04 1.67082e+04 1.42217e+02 2.82038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32156e+04 -2.21807e+03 -1.47987e+05 5.67466e+02 -1.34586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46098e+04 -7.99760e+04 7.43402e+05 3.00652e+02 -1.39386e+02 Constr. rmsd 3.12323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 25989999 vol min/aver 0.334! load imb.: force 6.1% pme mesh/force 1.201 Step Time 25990000 51980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27043e+03 2.41193e+04 1.68946e+04 1.91807e+02 2.85813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31419e+04 -2.07872e+03 -1.49288e+05 5.97370e+02 -1.35578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48515e+04 -8.07260e+04 7.43693e+05 3.01983e+02 1.28118e+02 Constr. rmsd 3.19672e-06 DD step 25994999 vol min/aver 0.422 load imb.: force 6.8% pme mesh/force 1.233 Step Time 25995000 51990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42936e+03 2.43479e+04 1.67988e+04 1.64505e+02 2.73527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26610e+04 -2.85286e+03 -1.48021e+05 5.56967e+02 -1.34502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52182e+04 -7.92837e+04 7.43492e+05 3.04002e+02 -7.66075e+02 Constr. rmsd 3.15634e-06 DD step 25999999 vol min/aver 0.363 load imb.: force 6.5% pme mesh/force 1.180 Step Time 26000000 52000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20697e+03 2.38065e+04 1.69215e+04 1.78149e+02 2.73419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30275e+04 -1.91044e+03 -1.49730e+05 5.56951e+02 -1.36264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46836e+04 -8.15805e+04 7.43727e+05 3.01059e+02 -3.07405e+02 Constr. rmsd 3.16405e-06 DD step 26004999 vol min/aver 0.381 load imb.: force 7.1% pme mesh/force 1.202 Step Time 26005000 52010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41731e+03 2.38503e+04 1.68794e+04 1.45273e+02 2.81761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31615e+04 -2.28578e+03 -1.48564e+05 5.57193e+02 -1.35345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54900e+04 -7.98545e+04 7.43985e+05 3.05498e+02 -9.32619e+00 Constr. rmsd 3.08844e-06 DD step 26009999 vol min/aver 0.397 load imb.: force 7.0% pme mesh/force 1.257 Step Time 26010000 52020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38796e+03 2.42866e+04 1.66597e+04 1.56487e+02 2.69700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32785e+04 -2.37920e+03 -1.48229e+05 6.26652e+02 -1.35073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50785e+04 -7.99940e+04 7.44134e+05 3.03233e+02 4.80276e+00 Constr. rmsd 3.27922e-06 DD step 26014999 vol min/aver 0.394 load imb.: force 5.1% pme mesh/force 1.216 Step Time 26015000 52030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40802e+03 2.42789e+04 1.67222e+04 1.80450e+02 2.83186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29637e+04 -2.36123e+03 -1.48256e+05 6.02116e+02 -1.34557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55675e+04 -7.89895e+04 7.44193e+05 3.05925e+02 3.70838e+01 Constr. rmsd 3.35371e-06 DD step 26019999 vol min/aver 0.434 load imb.: force 7.0% pme mesh/force 1.206 Step Time 26020000 52040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30979e+03 2.36946e+04 1.69640e+04 1.88724e+02 2.80691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33476e+04 -2.15878e+03 -1.48623e+05 5.89337e+02 -1.35576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49058e+04 -8.06707e+04 7.44380e+05 3.02282e+02 7.24445e+01 Constr. rmsd 3.16744e-06 DD step 26024999 vol min/aver 0.382 load imb.: force 6.7% pme mesh/force 1.212 Step Time 26025000 52050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50007e+03 2.43622e+04 1.67560e+04 1.64756e+02 2.90102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33991e+04 -2.30374e+03 -1.48421e+05 6.02548e+02 -1.34837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51278e+04 -7.97092e+04 7.44847e+05 3.03504e+02 2.20092e+02 Constr. rmsd 3.22102e-06 DD step 26029999 vol min/aver 0.334 load imb.: force 8.7% pme mesh/force 1.182 Step Time 26030000 52060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49800e+03 2.41047e+04 1.67519e+04 1.44939e+02 2.77697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32515e+04 -2.39950e+03 -1.49625e+05 5.91421e+02 -1.36408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43859e+04 -8.20221e+04 7.45025e+05 2.99420e+02 -1.40841e+02 Constr. rmsd 3.24308e-06 DD step 26034999 vol min/aver 0.421 load imb.: force 7.0% pme mesh/force 1.177 Step Time 26035000 52070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26924e+03 2.39736e+04 1.67759e+04 1.65547e+02 2.83541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31428e+04 -1.95280e+03 -1.49781e+05 5.54075e+02 -1.36303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49392e+04 -8.13637e+04 7.45054e+05 3.02466e+02 3.42094e+02 Constr. rmsd 3.23983e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26039999 vol min/aver 0.355! load imb.: force 6.0% pme mesh/force 1.215 Step Time 26040000 52080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33086e+03 2.36767e+04 1.68710e+04 1.99695e+02 2.92510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29209e+04 -2.57832e+03 -1.48670e+05 5.97512e+02 -1.35568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53389e+04 -8.02290e+04 7.45224e+05 3.04666e+02 -3.84092e+01 Constr. rmsd 3.23701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26044999 vol min/aver 0.297! load imb.: force 6.4% pme mesh/force 1.244 Step Time 26045000 52090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37631e+03 2.40047e+04 1.68993e+04 1.61035e+02 2.88550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30610e+04 -2.88058e+03 -1.48385e+05 5.93131e+02 -1.35407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49053e+04 -8.05014e+04 7.45281e+05 3.02279e+02 -1.17135e+02 Constr. rmsd 3.14280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26049999 vol min/aver 0.345! load imb.: force 6.2% pme mesh/force 1.167 Step Time 26050000 52100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59240e+03 2.41628e+04 1.69529e+04 2.05216e+02 2.78970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33168e+04 -2.03047e+03 -1.48996e+05 5.96565e+02 -1.35043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52908e+04 -7.97527e+04 7.45438e+05 3.04401e+02 -3.78535e+01 Constr. rmsd 3.07063e-06 DD step 26054999 vol min/aver 0.361 load imb.: force 26.0% pme mesh/force 1.053 Step Time 26055000 52110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32172e+03 2.38606e+04 1.67620e+04 1.94855e+02 2.90052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33470e+04 -2.37419e+03 -1.48158e+05 5.62729e+02 -1.35277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50882e+04 -8.01885e+04 7.45679e+05 3.03286e+02 1.27401e+02 Constr. rmsd 3.29208e-06 DD step 26059999 vol min/aver 0.427 load imb.: force 6.8% pme mesh/force 1.204 Step Time 26060000 52120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21743e+03 2.36742e+04 1.69570e+04 1.50078e+02 2.89880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31541e+04 -2.03350e+03 -1.49444e+05 5.57895e+02 -1.36176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49796e+04 -8.11964e+04 7.45602e+05 3.02688e+02 3.97996e+02 Constr. rmsd 3.20463e-06 DD step 26064999 vol min/aver 0.422 load imb.: force 6.2% pme mesh/force 1.217 Step Time 26065000 52130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32082e+03 2.40276e+04 1.69157e+04 1.80810e+02 2.83161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31735e+04 -1.93742e+03 -1.49635e+05 5.73707e+02 -1.35896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48012e+04 -8.10950e+04 7.46200e+05 3.01706e+02 4.55455e+02 Constr. rmsd 3.08493e-06 DD step 26069999 vol min/aver 0.408 load imb.: force 6.4% pme mesh/force 1.217 Step Time 26070000 52140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26545e+03 2.42821e+04 1.69272e+04 1.80332e+02 2.82165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31886e+04 -2.00583e+03 -1.48518e+05 5.34376e+02 -1.34701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53911e+04 -7.93104e+04 7.46104e+05 3.04954e+02 6.03076e+02 Constr. rmsd 3.23590e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26074999 vol min/aver 0.388! load imb.: force 6.2% pme mesh/force 1.238 Step Time 26075000 52150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21312e+03 2.43297e+04 1.70148e+04 1.89012e+02 2.80130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34308e+04 -2.21332e+03 -1.48333e+05 5.90602e+02 -1.34839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50707e+04 -7.97683e+04 7.45939e+05 3.03190e+02 1.22255e+01 Constr. rmsd 3.22528e-06 DD step 26079999 vol min/aver 0.392 load imb.: force 6.9% pme mesh/force 1.190 Step Time 26080000 52160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49689e+03 2.42611e+04 1.69444e+04 1.99339e+02 2.76766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32808e+04 -3.04197e+03 -1.46753e+05 5.51525e+02 -1.33855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56473e+04 -7.82073e+04 7.46133e+05 3.06364e+02 -3.69593e+02 Constr. rmsd 3.09966e-06 DD step 26084999 vol min/aver 0.379 load imb.: force 6.4% pme mesh/force 1.219 Step Time 26085000 52170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41251e+03 2.38013e+04 1.67804e+04 1.85179e+02 2.88610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37015e+04 -2.40261e+03 -1.47327e+05 6.11360e+02 -1.34754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52483e+04 -7.95056e+04 7.46262e+05 3.04167e+02 -1.32434e+02 Constr. rmsd 3.25370e-06 DD step 26089999 vol min/aver 0.460 load imb.: force 5.7% pme mesh/force 1.182 Step Time 26090000 52180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33603e+03 2.40281e+04 1.68652e+04 1.34475e+02 2.76092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33821e+04 -1.90959e+03 -1.49199e+05 5.97769e+02 -1.35768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44046e+04 -8.13638e+04 7.46651e+05 2.99522e+02 -6.92918e+01 Constr. rmsd 3.15104e-06 DD step 26094999 vol min/aver 0.381 load imb.: force 10.4% pme mesh/force 1.189 Step Time 26095000 52190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38639e+03 2.41128e+04 1.71026e+04 1.85254e+02 3.00074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30285e+04 -1.89253e+03 -1.49870e+05 5.91537e+02 -1.35411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57842e+04 -7.96271e+04 7.46743e+05 3.07118e+02 5.35041e+02 Constr. rmsd 3.24581e-06 DD step 26099999 vol min/aver 0.354 load imb.: force 5.0% pme mesh/force 1.183 Step Time 26100000 52200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40446e+03 2.41873e+04 1.66463e+04 2.21966e+02 2.75508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32014e+04 -1.95160e+03 -1.49342e+05 5.82983e+02 -1.35697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52876e+04 -8.04091e+04 7.47204e+05 3.04384e+02 5.12142e+01 Constr. rmsd 3.09839e-06 DD step 26104999 vol min/aver 0.348 load imb.: force 10.2% pme mesh/force 1.207 Step Time 26105000 52210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28338e+03 2.41063e+04 1.65799e+04 1.42937e+02 2.75275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30518e+04 -2.63638e+03 -1.48647e+05 5.72925e+02 -1.35897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54233e+04 -8.04739e+04 7.47110e+05 3.05131e+02 -2.12884e+02 Constr. rmsd 3.19717e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26109999 vol min/aver 0.410! load imb.: force 23.5% pme mesh/force 1.088 Step Time 26110000 52220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43517e+03 2.40042e+04 1.68583e+04 1.75420e+02 2.78202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31535e+04 -2.26602e+03 -1.49256e+05 5.80394e+02 -1.35840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47074e+04 -8.11326e+04 7.47310e+05 3.01190e+02 2.28280e+01 Constr. rmsd 3.09528e-06 DD step 26114999 vol min/aver 0.446 load imb.: force 10.6% pme mesh/force 1.117 Step Time 26115000 52230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55344e+03 2.41678e+04 1.70633e+04 1.79088e+02 2.84013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30787e+04 -2.71955e+03 -1.47836e+05 6.04221e+02 -1.34226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59392e+04 -7.82872e+04 7.47327e+05 3.07971e+02 -6.31396e+02 Constr. rmsd 3.10856e-06 DD step 26119999 vol min/aver 0.317 load imb.: force 26.7% pme mesh/force 1.020 Step Time 26120000 52240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24768e+03 2.41357e+04 1.68592e+04 1.93824e+02 2.82379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30607e+04 -1.93513e+03 -1.48590e+05 5.53951e+02 -1.34771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50310e+04 -7.97404e+04 7.47621e+05 3.02971e+02 7.74150e+02 Constr. rmsd 3.21472e-06 DD step 26124999 vol min/aver 0.312 load imb.: force 6.3% pme mesh/force 1.201 Step Time 26125000 52250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44882e+03 2.41744e+04 1.68817e+04 1.68128e+02 2.76610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30185e+04 -2.00597e+03 -1.49569e+05 6.05633e+02 -1.35548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54329e+04 -8.01156e+04 7.47860e+05 3.05184e+02 3.12597e+02 Constr. rmsd 3.22091e-06 DD step 26129999 vol min/aver 0.314 load imb.: force 8.1% pme mesh/force 1.219 Step Time 26130000 52260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41932e+03 2.40567e+04 1.70013e+04 1.28774e+02 2.76764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27965e+04 -2.24325e+03 -1.49175e+05 5.91239e+02 -1.35250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48316e+04 -8.04185e+04 7.47854e+05 3.01873e+02 -5.61793e+02 Constr. rmsd 3.19258e-06 DD step 26134999 vol min/aver 0.332 load imb.: force 13.0% pme mesh/force 1.241 Step Time 26135000 52270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53622e+03 2.37424e+04 1.69086e+04 1.87053e+02 2.77477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28624e+04 -2.08588e+03 -1.49752e+05 5.55831e+02 -1.35995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49369e+04 -8.10585e+04 7.48123e+05 3.02453e+02 -6.17936e+02 Constr. rmsd 3.18292e-06 DD step 26139999 vol min/aver 0.336 load imb.: force 7.7% pme mesh/force 1.268 Step Time 26140000 52280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47112e+03 2.42977e+04 1.67028e+04 1.54303e+02 2.80119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30470e+04 -2.28322e+03 -1.48061e+05 5.88285e+02 -1.34375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57060e+04 -7.86694e+04 7.48276e+05 3.06687e+02 1.84256e+02 Constr. rmsd 3.40171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26144999 vol min/aver 0.306! load imb.: force 7.5% pme mesh/force 1.249 Step Time 26145000 52290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42508e+03 2.39404e+04 1.68537e+04 1.56164e+02 2.80691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31056e+04 -2.06836e+03 -1.48897e+05 6.29449e+02 -1.35259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43314e+04 -8.09278e+04 7.48378e+05 2.99119e+02 -2.10177e+02 Constr. rmsd 3.10919e-06 DD step 26149999 vol min/aver 0.360 load imb.: force 5.6% pme mesh/force 1.245 Step Time 26150000 52300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40927e+03 2.41212e+04 1.67503e+04 1.46080e+02 2.93580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33049e+04 -2.73116e+03 -1.47381e+05 5.85768e+02 -1.34469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47639e+04 -7.97049e+04 7.48601e+05 3.01500e+02 1.58237e+02 Constr. rmsd 3.14858e-06 DD step 26154999 vol min/aver 0.332 load imb.: force 5.1% pme mesh/force 1.231 Step Time 26155000 52310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31815e+03 2.35404e+04 1.66079e+04 1.94992e+02 2.73713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31331e+04 -2.30760e+03 -1.49455e+05 5.74442e+02 -1.36922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42612e+04 -8.26613e+04 7.48761e+05 2.98733e+02 -4.01124e+02 Constr. rmsd 3.04229e-06 DD step 26159999 vol min/aver 0.389 load imb.: force 6.3% pme mesh/force 1.226 Step Time 26160000 52320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25561e+03 2.36278e+04 1.70714e+04 1.83800e+02 2.87190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32146e+04 -2.16525e+03 -1.49438e+05 5.95373e+02 -1.36212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42089e+04 -8.20029e+04 7.48784e+05 2.98445e+02 -4.55176e+02 Constr. rmsd 3.17299e-06 DD step 26164999 vol min/aver 0.310 load imb.: force 8.3% pme mesh/force 1.233 Step Time 26165000 52330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49895e+03 2.37849e+04 1.68940e+04 1.70512e+02 2.96397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31362e+04 -2.31589e+03 -1.48390e+05 5.66630e+02 -1.34963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51943e+04 -7.97690e+04 7.48913e+05 3.03870e+02 -1.69395e+01 Constr. rmsd 3.23375e-06 DD step 26169999 vol min/aver 0.388 load imb.: force 22.2% pme mesh/force 1.123 Step Time 26170000 52340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25972e+03 2.37243e+04 1.68747e+04 2.11708e+02 2.83402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33245e+04 -2.07712e+03 -1.48979e+05 5.47606e+02 -1.35929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44174e+04 -8.15115e+04 7.49019e+05 2.99593e+02 2.81326e+02 Constr. rmsd 3.16178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26174999 vol min/aver 0.282! load imb.: force 8.3% pme mesh/force 1.189 Step Time 26175000 52350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09299e+03 2.38988e+04 1.70051e+04 1.81905e+02 2.82319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35708e+04 -2.05296e+03 -1.49720e+05 5.76862e+02 -1.36764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48823e+04 -8.18822e+04 7.49393e+05 3.02152e+02 2.65650e+02 Constr. rmsd 3.18166e-06 DD step 26179999 vol min/aver 0.328 load imb.: force 7.2% pme mesh/force 1.247 Step Time 26180000 52360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39935e+03 2.42109e+04 1.69105e+04 1.76805e+02 2.77940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32226e+04 -2.80159e+03 -1.48271e+05 5.78082e+02 -1.35241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48806e+04 -8.03600e+04 7.49397e+05 3.02143e+02 -1.56302e+02 Constr. rmsd 3.16621e-06 DD step 26184999 vol min/aver 0.331 load imb.: force 11.5% pme mesh/force 1.206 Step Time 26185000 52370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31881e+03 2.35761e+04 1.68726e+04 1.39203e+02 2.84309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32688e+04 -1.14582e+03 -1.50293e+05 6.23413e+02 -1.36335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47277e+04 -8.16069e+04 7.49565e+05 3.01301e+02 5.87717e+02 Constr. rmsd 3.11053e-06 DD step 26189999 vol min/aver 0.360 load imb.: force 22.0% pme mesh/force 1.117 Step Time 26190000 52380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39197e+03 2.38815e+04 1.71089e+04 1.68804e+02 2.90041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31389e+04 -1.93451e+03 -1.49312e+05 5.59081e+02 -1.35375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47628e+04 -8.06125e+04 7.49952e+05 3.01495e+02 6.06763e+02 Constr. rmsd 3.13187e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26194999 vol min/aver 0.301! load imb.: force 8.4% pme mesh/force 1.223 Step Time 26195000 52390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17968e+03 2.39097e+04 1.67963e+04 1.68872e+02 2.89881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27651e+04 -2.18849e+03 -1.49641e+05 5.55098e+02 -1.36086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51427e+04 -8.09436e+04 7.50058e+05 3.03586e+02 2.90043e+02 Constr. rmsd 3.31326e-06 DD step 26199999 vol min/aver 0.437 load imb.: force 6.4% pme mesh/force 1.203 Step Time 26200000 52400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28695e+03 2.42514e+04 1.68000e+04 1.67607e+02 2.77626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29557e+04 -2.69399e+03 -1.49308e+05 6.19433e+02 -1.36056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53446e+04 -8.07116e+04 7.50156e+05 3.04698e+02 1.08614e+02 Constr. rmsd 3.12212e-06 DD step 26204999 vol min/aver 0.396 load imb.: force 6.6% pme mesh/force 1.192 Step Time 26205000 52410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19627e+03 2.44977e+04 1.68276e+04 1.61139e+02 2.78553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30974e+04 -2.73946e+03 -1.48767e+05 5.59586e+02 -1.35576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54201e+04 -8.01557e+04 7.50390e+05 3.05113e+02 -2.08655e+02 Constr. rmsd 3.34859e-06 DD step 26209999 vol min/aver 0.385 load imb.: force 5.3% pme mesh/force 1.208 Step Time 26210000 52420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30459e+03 2.39521e+04 1.68786e+04 1.65411e+02 2.80029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31703e+04 -2.07813e+03 -1.49472e+05 5.90766e+02 -1.36029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51680e+04 -8.08605e+04 7.50565e+05 3.03726e+02 2.16657e+02 Constr. rmsd 3.25857e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26214999 vol min/aver 0.318! load imb.: force 5.8% pme mesh/force 1.222 Step Time 26215000 52430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53150e+03 2.40587e+04 1.67865e+04 1.61754e+02 2.86232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29725e+04 -2.33678e+03 -1.49258e+05 5.81602e+02 -1.35585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49645e+04 -8.06206e+04 7.50809e+05 3.02605e+02 1.21669e+02 Constr. rmsd 3.04036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26219999 vol min/aver 0.297! load imb.: force 8.4% pme mesh/force 1.211 Step Time 26220000 52440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29926e+03 2.36603e+04 1.67677e+04 1.83206e+02 2.72124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28619e+04 -1.93364e+03 -1.49647e+05 6.03027e+02 -1.36208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43574e+04 -8.18505e+04 7.50679e+05 2.99263e+02 -4.69674e+02 Constr. rmsd 3.16239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26224999 vol min/aver 0.313! load imb.: force 5.2% pme mesh/force 1.227 Step Time 26225000 52450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26448e+03 2.41689e+04 1.67021e+04 1.48762e+02 2.93053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30539e+04 -1.63309e+03 -1.49640e+05 5.72120e+02 -1.35540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49909e+04 -8.05492e+04 7.50920e+05 3.02750e+02 5.27395e+02 Constr. rmsd 3.12350e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26229999 vol min/aver 0.296! load imb.: force 8.8% pme mesh/force 1.224 Step Time 26230000 52460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39385e+03 2.41071e+04 1.69835e+04 1.61053e+02 2.79561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29992e+04 -2.78663e+03 -1.47946e+05 5.77641e+02 -1.34713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50276e+04 -7.96855e+04 7.50949e+05 3.02952e+02 -1.94508e+02 Constr. rmsd 3.36645e-06 DD step 26234999 vol min/aver 0.309 load imb.: force 8.4% pme mesh/force 1.178 Step Time 26235000 52470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38901e+03 2.41933e+04 1.69692e+04 1.90148e+02 2.74472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30896e+04 -2.34611e+03 -1.48657e+05 5.60795e+02 -1.35046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56266e+04 -7.94189e+04 7.51106e+05 3.06250e+02 -2.38175e+02 Constr. rmsd 3.27295e-06 DD step 26239999 vol min/aver 0.314 load imb.: force 7.8% pme mesh/force 1.239 Step Time 26240000 52480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41311e+03 2.40252e+04 1.68049e+04 1.58737e+02 2.77791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32657e+04 -2.64570e+03 -1.47608e+05 6.02062e+02 -1.34738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55523e+04 -7.91853e+04 7.51320e+05 3.05841e+02 -1.03670e+02 Constr. rmsd 3.18541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26244999 vol min/aver 0.306! load imb.: force 6.4% pme mesh/force 1.244 Step Time 26245000 52490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54159e+03 2.39099e+04 1.68005e+04 1.57853e+02 2.79970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30166e+04 -1.99775e+03 -1.49769e+05 5.98204e+02 -1.35975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51313e+04 -8.08442e+04 7.51405e+05 3.03523e+02 2.86916e+01 Constr. rmsd 3.10367e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26249999 vol min/aver 0.321! load imb.: force 10.7% pme mesh/force 1.217 Step Time 26250000 52500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47794e+03 2.40310e+04 1.68388e+04 1.74528e+02 2.78905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35855e+04 -1.72563e+03 -1.49241e+05 6.11941e+02 -1.35629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55360e+04 -8.00933e+04 7.51572e+05 3.05752e+02 2.63516e+02 Constr. rmsd 3.13902e-06 DD step 26254999 vol min/aver 0.354 load imb.: force 6.1% pme mesh/force 1.219 Step Time 26255000 52510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35747e+03 2.41097e+04 1.68757e+04 1.79059e+02 2.76240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34638e+04 -2.35900e+03 -1.48967e+05 5.63118e+02 -1.35943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47717e+04 -8.11708e+04 7.51982e+05 3.01544e+02 -5.37535e+01 Constr. rmsd 3.15692e-06 DD step 26259999 vol min/aver 0.334 load imb.: force 8.6% pme mesh/force 1.214 Step Time 26260000 52520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44205e+03 2.39747e+04 1.66763e+04 1.81500e+02 2.89617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32277e+04 -2.37601e+03 -1.47976e+05 5.66458e+02 -1.34842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57884e+04 -7.90539e+04 7.51945e+05 3.07141e+02 -2.74653e+02 Constr. rmsd 3.21288e-06 DD step 26264999 vol min/aver 0.350 load imb.: force 7.9% pme mesh/force 1.235 Step Time 26265000 52530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52907e+03 2.39203e+04 1.68204e+04 1.47731e+02 2.83455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35143e+04 -2.73207e+03 -1.48366e+05 5.59498e+02 -1.35801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56813e+04 -8.01196e+04 7.52146e+05 3.06551e+02 -2.75327e+02 Constr. rmsd 3.09156e-06 DD step 26269999 vol min/aver 0.367 load imb.: force 6.2% pme mesh/force 1.251 Step Time 26270000 52540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40285e+03 2.41192e+04 1.67717e+04 1.97004e+02 2.86124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34414e+04 -2.62395e+03 -1.48165e+05 5.97984e+02 -1.35281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57325e+04 -7.95482e+04 7.52220e+05 3.06833e+02 3.29012e+02 Constr. rmsd 3.12618e-06 DD step 26274999 vol min/aver 0.450 load imb.: force 6.1% pme mesh/force 1.222 Step Time 26275000 52550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39237e+03 2.40857e+04 1.66825e+04 1.84860e+02 2.74982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29798e+04 -2.19649e+03 -1.49573e+05 6.03911e+02 -1.36050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51329e+04 -8.09171e+04 7.52548e+05 3.03532e+02 -4.75751e+01 Constr. rmsd 3.20370e-06 DD step 26279999 vol min/aver 0.391 load imb.: force 6.1% pme mesh/force 1.177 Step Time 26280000 52560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39055e+03 2.40791e+04 1.67784e+04 1.87251e+02 2.88417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33270e+04 -1.84620e+03 -1.49312e+05 5.95303e+02 -1.35571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50677e+04 -8.05029e+04 7.52626e+05 3.03173e+02 1.66169e+02 Constr. rmsd 3.26711e-06 DD step 26284999 vol min/aver 0.339 load imb.: force 5.9% pme mesh/force 1.204 Step Time 26285000 52570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46194e+03 2.38632e+04 1.67969e+04 1.50837e+02 2.89387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31307e+04 -2.80419e+03 -1.48904e+05 5.60850e+02 -1.36111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47816e+04 -8.13295e+04 7.52966e+05 3.01598e+02 -1.38145e+02 Constr. rmsd 3.23820e-06 DD step 26289999 vol min/aver 0.327 load imb.: force 5.1% pme mesh/force 1.191 Step Time 26290000 52580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46541e+03 2.39562e+04 1.68130e+04 1.66832e+02 2.90325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35178e+04 -2.34125e+03 -1.48355e+05 5.75298e+02 -1.35334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53767e+04 -7.99569e+04 7.53130e+05 3.04875e+02 1.98802e+02 Constr. rmsd 3.32005e-06 DD step 26294999 vol min/aver 0.337 load imb.: force 5.5% pme mesh/force 1.217 Step Time 26295000 52590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41133e+03 2.40814e+04 1.69686e+04 1.70856e+02 2.86970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37768e+04 -2.20047e+03 -1.48774e+05 6.01571e+02 -1.35648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52382e+04 -8.04093e+04 7.53564e+05 3.04112e+02 1.31653e+02 Constr. rmsd 3.11350e-06 DD step 26299999 vol min/aver 0.342 load imb.: force 6.6% pme mesh/force 1.215 Step Time 26300000 52600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24063e+03 2.38036e+04 1.70175e+04 1.49965e+02 2.88316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35322e+04 -2.54426e+03 -1.48746e+05 6.32413e+02 -1.36095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51292e+04 -8.09659e+04 7.53545e+05 3.03512e+02 -5.50457e+01 Constr. rmsd 3.21078e-06 DD step 26304999 vol min/aver 0.326 load imb.: force 5.1% pme mesh/force 1.196 Step Time 26305000 52610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28271e+03 2.43040e+04 1.72113e+04 1.74221e+02 2.83689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36707e+04 -2.90833e+03 -1.47424e+05 5.55871e+02 -1.34638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53121e+04 -7.93261e+04 7.53480e+05 3.04519e+02 1.71702e+02 Constr. rmsd 3.18755e-06 DD step 26309999 vol min/aver 0.318 load imb.: force 7.8% pme mesh/force 1.161 Step Time 26310000 52620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25451e+03 2.42456e+04 1.70070e+04 1.89741e+02 2.95185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33986e+04 -2.43100e+03 -1.47307e+05 6.16433e+02 -1.33872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59811e+04 -7.78907e+04 7.53504e+05 3.08202e+02 5.04831e+02 Constr. rmsd 3.32745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26314999 vol min/aver 0.297! load imb.: force 7.3% pme mesh/force 1.211 Step Time 26315000 52630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32818e+03 2.39212e+04 1.68087e+04 1.55612e+02 2.84444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38452e+04 -2.69041e+03 -1.47722e+05 5.78821e+02 -1.35621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47235e+04 -8.08976e+04 7.53711e+05 3.01278e+02 -3.61209e+02 Constr. rmsd 3.28313e-06 DD step 26319999 vol min/aver 0.316 load imb.: force 5.7% pme mesh/force 1.236 Step Time 26320000 52640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30484e+03 2.35533e+04 1.70572e+04 2.05375e+02 2.80717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38305e+04 -2.66174e+03 -1.48019e+05 5.64960e+02 -1.36018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49948e+04 -8.10236e+04 7.53688e+05 3.02772e+02 -3.23007e+02 Constr. rmsd 3.25372e-06 DD step 26324999 vol min/aver 0.376 load imb.: force 5.6% pme mesh/force 1.224 Step Time 26325000 52650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30800e+03 2.38568e+04 1.70946e+04 1.52213e+02 2.93620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35320e+04 -2.54413e+03 -1.48369e+05 5.90755e+02 -1.35507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53744e+04 -8.01323e+04 7.54093e+05 3.04862e+02 3.67450e+01 Constr. rmsd 3.16408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26329999 vol min/aver 0.350! load imb.: force 10.4% pme mesh/force 1.235 Step Time 26330000 52660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41664e+03 2.37662e+04 1.67957e+04 1.54851e+02 2.89721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38344e+04 -1.37513e+03 -1.48816e+05 6.01588e+02 -1.35394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48200e+04 -8.05738e+04 7.54161e+05 3.01809e+02 6.53700e+02 Constr. rmsd 3.19976e-06 DD step 26334999 vol min/aver 0.357 load imb.: force 7.7% pme mesh/force 1.217 Step Time 26335000 52670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34746e+03 2.39061e+04 1.71833e+04 1.79997e+02 2.94268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35013e+04 -1.83770e+03 -1.48830e+05 5.53940e+02 -1.35056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49231e+04 -8.01329e+04 7.54220e+05 3.02377e+02 4.02800e+02 Constr. rmsd 3.12863e-06 DD step 26339999 vol min/aver 0.340 load imb.: force 7.6% pme mesh/force 1.255 Step Time 26340000 52680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32597e+03 2.39152e+04 1.68891e+04 1.79606e+02 2.74650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37168e+04 -1.70707e+03 -1.48882e+05 5.86596e+02 -1.35662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52385e+04 -8.04240e+04 7.54582e+05 3.04114e+02 1.69925e+02 Constr. rmsd 3.33936e-06 DD step 26344999 vol min/aver 0.371 load imb.: force 7.2% pme mesh/force 1.244 Step Time 26345000 52690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48323e+03 2.44670e+04 1.69724e+04 1.58902e+02 2.81211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35640e+04 -2.07344e+03 -1.48423e+05 5.73299e+02 -1.34593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57003e+04 -7.88930e+04 7.54664e+05 3.06656e+02 -1.12662e+02 Constr. rmsd 3.24440e-06 DD step 26349999 vol min/aver 0.334 load imb.: force 8.4% pme mesh/force 1.199 Step Time 26350000 52700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62451e+03 2.38986e+04 1.68198e+04 1.55599e+02 2.82302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36563e+04 -1.69474e+03 -1.49307e+05 6.00826e+02 -1.35735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51600e+04 -8.05754e+04 7.54780e+05 3.03681e+02 1.17857e+02 Constr. rmsd 3.03196e-06 DD step 26354999 vol min/aver 0.391 load imb.: force 4.8% pme mesh/force 1.207 Step Time 26355000 52710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33013e+03 2.42088e+04 1.67526e+04 1.74382e+02 2.92078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37331e+04 -2.08097e+03 -1.49173e+05 6.05023e+02 -1.35995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44952e+04 -8.14998e+04 7.55105e+05 3.00021e+02 2.37726e+02 Constr. rmsd 3.07457e-06 DD step 26359999 vol min/aver 0.314 load imb.: force 7.3% pme mesh/force 1.213 Step Time 26360000 52720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26228e+03 2.36358e+04 1.68489e+04 1.77113e+02 2.85366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38662e+04 -1.64325e+03 -1.49409e+05 5.36738e+02 -1.36604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55113e+04 -8.10927e+04 7.55335e+05 3.05616e+02 3.50216e+02 Constr. rmsd 3.23968e-06 DD step 26364999 vol min/aver 0.335 load imb.: force 6.8% pme mesh/force 1.231 Step Time 26365000 52730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43789e+03 2.40244e+04 1.67926e+04 1.75916e+02 2.83407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34968e+04 -2.26971e+03 -1.49109e+05 5.84405e+02 -1.36027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48916e+04 -8.11350e+04 7.55504e+05 3.02204e+02 -5.08474e+01 Constr. rmsd 3.10178e-06 DD step 26369999 vol min/aver 0.339 load imb.: force 6.8% pme mesh/force 1.221 Step Time 26370000 52740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48704e+03 2.43042e+04 1.68905e+04 1.50672e+02 2.85199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36621e+04 -2.41952e+03 -1.48377e+05 5.91202e+02 -1.35183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52867e+04 -7.98959e+04 7.55528e+05 3.04379e+02 -1.21209e+02 Constr. rmsd 3.17358e-06 DD step 26374999 vol min/aver 0.332 load imb.: force 4.9% pme mesh/force 1.239 Step Time 26375000 52750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35607e+03 2.37727e+04 1.70834e+04 1.45290e+02 2.73855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31905e+04 -2.45990e+03 -1.48924e+05 5.99334e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46491e+04 -8.12302e+04 7.55687e+05 3.00868e+02 -1.34778e+02 Constr. rmsd 3.14523e-06 DD step 26379999 vol min/aver 0.348 load imb.: force 7.9% pme mesh/force 1.212 Step Time 26380000 52760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42844e+03 2.37614e+04 1.69675e+04 1.97669e+02 2.84390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36021e+04 -2.65348e+03 -1.48559e+05 5.97395e+02 -1.36019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52873e+04 -8.07313e+04 7.56006e+05 3.04382e+02 -2.72222e+02 Constr. rmsd 3.13422e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26384999 vol min/aver 0.333! load imb.: force 5.6% pme mesh/force 1.231 Step Time 26385000 52770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37676e+03 2.40323e+04 1.69761e+04 1.54159e+02 2.79398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35393e+04 -1.44894e+03 -1.49234e+05 5.84571e+02 -1.35305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50219e+04 -8.02829e+04 7.55962e+05 3.02921e+02 1.75590e+02 Constr. rmsd 3.44276e-06 DD step 26389999 vol min/aver 0.325 load imb.: force 5.9% pme mesh/force 1.261 Step Time 26390000 52780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31416e+03 2.37924e+04 1.69890e+04 1.85464e+02 2.75194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36798e+04 -2.65939e+03 -1.47800e+05 5.77800e+02 -1.35528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46350e+04 -8.08929e+04 7.56143e+05 3.00791e+02 -3.07762e+02 Constr. rmsd 3.11312e-06 DD step 26394999 vol min/aver 0.328 load imb.: force 6.5% pme mesh/force 1.229 Step Time 26395000 52790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25952e+03 2.39703e+04 1.69281e+04 1.74892e+02 2.78024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35376e+04 -2.40353e+03 -1.48853e+05 5.78651e+02 -1.36102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48609e+04 -8.12415e+04 7.56322e+05 3.02035e+02 1.52021e+02 Constr. rmsd 3.17071e-06 DD step 26399999 vol min/aver 0.337 load imb.: force 8.9% pme mesh/force 1.212 Step Time 26400000 52800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31787e+03 2.37208e+04 1.67933e+04 1.52623e+02 2.78470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32898e+04 -2.48864e+03 -1.48842e+05 5.82250e+02 -1.36269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47109e+04 -8.15579e+04 7.56672e+05 3.01209e+02 -1.85332e+02 Constr. rmsd 3.06249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26404999 vol min/aver 0.422! load imb.: force 6.9% pme mesh/force 1.246 Step Time 26405000 52810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36708e+03 2.38920e+04 1.69667e+04 1.73074e+02 2.74696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34111e+04 -1.85708e+03 -1.49949e+05 5.58796e+02 -1.36513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48567e+04 -8.16562e+04 7.56860e+05 3.02012e+02 -9.81517e+01 Constr. rmsd 3.06625e-06 DD step 26409999 vol min/aver 0.330 load imb.: force 13.7% pme mesh/force 1.201 Step Time 26410000 52820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30168e+03 2.40394e+04 1.67471e+04 1.59406e+02 2.75775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32756e+04 -1.99567e+03 -1.49606e+05 6.06956e+02 -1.36265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45774e+04 -8.16873e+04 7.56992e+05 3.00474e+02 2.23167e+02 Constr. rmsd 3.23118e-06 DD step 26414999 vol min/aver 0.318 load imb.: force 7.3% pme mesh/force 1.171 Step Time 26415000 52830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25908e+03 2.41073e+04 1.68306e+04 1.86875e+02 2.91636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33629e+04 -1.27438e+03 -1.49645e+05 5.55128e+02 -1.35427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55259e+04 -7.99010e+04 7.56941e+05 3.05696e+02 3.60148e+02 Constr. rmsd 3.25528e-06 DD step 26419999 vol min/aver 0.310 load imb.: force 10.4% pme mesh/force 1.235 Step Time 26420000 52840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34900e+03 2.40601e+04 1.67644e+04 1.54868e+02 2.80838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34285e+04 -2.25920e+03 -1.48342e+05 5.35436e+02 -1.35358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49699e+04 -8.03879e+04 7.56840e+05 3.02635e+02 2.32148e+02 Constr. rmsd 3.10062e-06 DD step 26424999 vol min/aver 0.351 load imb.: force 7.0% pme mesh/force 1.192 Step Time 26425000 52850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37051e+03 2.40811e+04 1.69837e+04 1.92352e+02 2.83827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32114e+04 -2.16825e+03 -1.48192e+05 6.00929e+02 -1.34504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54205e+04 -7.90839e+04 7.57247e+05 3.05115e+02 2.10368e+02 Constr. rmsd 3.23575e-06 DD step 26429999 vol min/aver 0.327 load imb.: force 8.6% pme mesh/force 1.195 Step Time 26430000 52860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43180e+03 2.36420e+04 1.68531e+04 1.64524e+02 2.89539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32322e+04 -1.63744e+03 -1.49663e+05 5.54361e+02 -1.35992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48798e+04 -8.11121e+04 7.57437e+05 3.02139e+02 4.43837e+01 Constr. rmsd 3.13440e-06 DD step 26434999 vol min/aver 0.313 load imb.: force 7.8% pme mesh/force 1.202 Step Time 26435000 52870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25672e+03 2.41857e+04 1.70736e+04 1.64814e+02 2.86274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33190e+04 -2.33477e+03 -1.47850e+05 5.54917e+02 -1.34405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50246e+04 -7.93808e+04 7.57624e+05 3.02936e+02 6.23406e+02 Constr. rmsd 3.19744e-06 DD step 26439999 vol min/aver 0.343 load imb.: force 9.0% pme mesh/force 1.157 Step Time 26440000 52880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28915e+03 2.38002e+04 1.69861e+04 1.63283e+02 2.81490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32572e+04 -1.72264e+03 -1.49548e+05 5.42794e+02 -1.35932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48865e+04 -8.10454e+04 7.57778e+05 3.02176e+02 3.96550e+02 Constr. rmsd 3.28639e-06 DD step 26444999 vol min/aver 0.390 load imb.: force 9.3% pme mesh/force 1.185 Step Time 26445000 52890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38740e+03 2.38483e+04 1.70346e+04 1.53040e+02 2.94361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30281e+04 -1.92821e+03 -1.49596e+05 6.03369e+02 -1.35582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49334e+04 -8.06486e+04 7.57891e+05 3.02434e+02 9.40800e+00 Constr. rmsd 3.13579e-06 DD step 26449999 vol min/aver 0.335 load imb.: force 7.0% pme mesh/force 1.255 Step Time 26450000 52900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22631e+03 2.44490e+04 1.68872e+04 1.64989e+02 2.78740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36756e+04 -2.58238e+03 -1.47620e+05 6.09008e+02 -1.34754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42543e+04 -8.05001e+04 7.57826e+05 2.98695e+02 -1.40570e+02 Constr. rmsd 3.10124e-06 DD step 26454999 vol min/aver 0.366 load imb.: force 7.6% pme mesh/force 1.212 Step Time 26455000 52910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53428e+03 2.38856e+04 1.69201e+04 1.57924e+02 2.85320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35614e+04 -2.15511e+03 -1.48567e+05 5.83664e+02 -1.35349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49970e+04 -8.03522e+04 7.58207e+05 3.02784e+02 8.43097e+01 Constr. rmsd 3.10457e-06 DD step 26459999 vol min/aver 0.385 load imb.: force 6.9% pme mesh/force 1.233 Step Time 26460000 52920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40476e+03 2.43513e+04 1.69689e+04 1.71898e+02 2.75120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35846e+04 -1.51702e+03 -1.49284e+05 5.55980e+02 -1.35181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48852e+04 -8.02962e+04 7.58227e+05 3.02169e+02 1.02937e+01 Constr. rmsd 3.15904e-06 DD step 26464999 vol min/aver 0.367 load imb.: force 7.9% pme mesh/force 1.207 Step Time 26465000 52930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45337e+03 2.41862e+04 1.70046e+04 1.76208e+02 2.77363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36629e+04 -2.31725e+03 -1.48464e+05 5.47644e+02 -1.35302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50532e+04 -8.02492e+04 7.58447e+05 3.03094e+02 7.03258e+01 Constr. rmsd 3.26974e-06 DD step 26469999 vol min/aver 0.333 load imb.: force 6.5% pme mesh/force 1.227 Step Time 26470000 52940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24002e+03 2.42210e+04 1.68760e+04 2.14691e+02 2.85438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32508e+04 -1.81102e+03 -1.50237e+05 5.68941e+02 -1.36324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48201e+04 -8.15042e+04 7.58586e+05 3.01810e+02 2.72316e+02 Constr. rmsd 3.02920e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26474999 vol min/aver 0.339! load imb.: force 8.5% pme mesh/force 1.215 Step Time 26475000 52950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37468e+03 2.38441e+04 1.68998e+04 1.76187e+02 2.89303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35498e+04 -2.83090e+03 -1.48097e+05 5.61214e+02 -1.35729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48387e+04 -8.08904e+04 7.58784e+05 3.01913e+02 2.06930e+02 Constr. rmsd 3.17587e-06 DD step 26479999 vol min/aver 0.347 load imb.: force 4.3% pme mesh/force 1.208 Step Time 26480000 52960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30373e+03 2.39687e+04 1.68966e+04 1.68616e+02 2.88982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35228e+04 -2.60001e+03 -1.48190e+05 5.94998e+02 -1.35490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47402e+04 -8.07499e+04 7.58948e+05 3.01370e+02 4.98153e+02 Constr. rmsd 3.10785e-06 DD step 26484999 vol min/aver 0.443 load imb.: force 6.2% pme mesh/force 1.197 Step Time 26485000 52970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27415e+03 2.37881e+04 1.68847e+04 1.89434e+02 2.81174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34523e+04 -2.58893e+03 -1.49377e+05 5.75591e+02 -1.36894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46016e+04 -8.22927e+04 7.59083e+05 3.00607e+02 -1.87509e+01 Constr. rmsd 3.18125e-06 DD step 26489999 vol min/aver 0.420 load imb.: force 5.5% pme mesh/force 1.242 Step Time 26490000 52980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43983e+03 2.43829e+04 1.69787e+04 1.63485e+02 2.90024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35119e+04 -2.48568e+03 -1.47984e+05 5.77074e+02 -1.34539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48652e+04 -7.96737e+04 7.59042e+05 3.02058e+02 -3.77826e+01 Constr. rmsd 3.26258e-06 DD step 26494999 vol min/aver 0.374 load imb.: force 7.6% pme mesh/force 1.228 Step Time 26495000 52990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36029e+03 2.37395e+04 1.67828e+04 1.57896e+02 2.71588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36444e+04 -2.50137e+03 -1.48825e+05 5.88087e+02 -1.36626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43781e+04 -8.22484e+04 7.59324e+05 2.99376e+02 -2.39790e+02 Constr. rmsd 3.07853e-06 DD step 26499999 vol min/aver 0.317 load imb.: force 6.9% pme mesh/force 1.209 Step Time 26500000 53000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31694e+03 2.39027e+04 1.68060e+04 1.42104e+02 2.74886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35406e+04 -1.88057e+03 -1.49045e+05 5.82070e+02 -1.35967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54781e+04 -8.04894e+04 7.59402e+05 3.05432e+02 -2.56899e+01 Constr. rmsd 3.28660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26504999 vol min/aver 0.295! load imb.: force 7.6% pme mesh/force 1.200 Step Time 26505000 53010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41361e+03 2.39606e+04 1.70600e+04 1.57271e+02 2.74962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35622e+04 -1.90525e+03 -1.48652e+05 6.05612e+02 -1.35173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48874e+04 -8.02857e+04 7.59313e+05 3.02181e+02 -1.12834e+02 Constr. rmsd 3.31861e-06 DD step 26509999 vol min/aver 0.324 load imb.: force 7.7% pme mesh/force 1.232 Step Time 26510000 53020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45940e+03 2.38492e+04 1.68411e+04 1.71294e+02 2.83682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33664e+04 -2.58650e+03 -1.48034e+05 6.04990e+02 -1.35225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48951e+04 -8.03295e+04 7.59655e+05 3.02223e+02 -6.07365e+01 Constr. rmsd 3.15373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26514999 vol min/aver 0.303! load imb.: force 9.2% pme mesh/force 1.213 Step Time 26515000 53030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42149e+03 2.39171e+04 1.69661e+04 1.84191e+02 2.81187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31966e+04 -2.17225e+03 -1.48749e+05 5.74232e+02 -1.35243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56546e+04 -7.95880e+04 7.59693e+05 3.06405e+02 1.01667e+02 Constr. rmsd 3.31431e-06 DD step 26519999 vol min/aver 0.339 load imb.: force 7.2% pme mesh/force 1.221 Step Time 26520000 53040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42381e+03 2.39944e+04 1.67973e+04 1.54389e+02 2.81529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34730e+04 -2.27382e+03 -1.48765e+05 5.68222e+02 -1.35759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54785e+04 -8.02802e+04 7.60213e+05 3.05435e+02 -1.35050e+02 Constr. rmsd 3.24890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26524999 vol min/aver 0.317! load imb.: force 5.1% pme mesh/force 1.242 Step Time 26525000 53050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25130e+03 2.40370e+04 1.67857e+04 1.71697e+02 2.74160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33317e+04 -1.93246e+03 -1.49338e+05 5.60580e+02 -1.36054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49139e+04 -8.11400e+04 7.60300e+05 3.02327e+02 -1.26749e+02 Constr. rmsd 3.26444e-06 DD step 26529999 vol min/aver 0.333 load imb.: force 7.1% pme mesh/force 1.188 Step Time 26530000 53060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38262e+03 2.36371e+04 1.67184e+04 1.72557e+02 2.90815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32448e+04 -2.12208e+03 -1.48919e+05 5.78993e+02 -1.35888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44829e+04 -8.14050e+04 7.60361e+05 2.99954e+02 1.63104e+02 Constr. rmsd 3.23180e-06 DD step 26534999 vol min/aver 0.329 load imb.: force 4.6% pme mesh/force 1.231 Step Time 26535000 53070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65099e+03 2.35075e+04 1.67003e+04 1.39848e+02 2.77880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35363e+04 -1.77542e+03 -1.48927e+05 5.58742e+02 -1.35902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51885e+04 -8.07136e+04 7.60498e+05 3.03838e+02 4.79639e+00 Constr. rmsd 3.22606e-06 DD step 26539999 vol min/aver 0.326 load imb.: force 8.0% pme mesh/force 1.202 Step Time 26540000 53080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51464e+03 2.40006e+04 1.68313e+04 1.68342e+02 2.79402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36761e+04 -2.75953e+03 -1.48065e+05 5.44370e+02 -1.35647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54450e+04 -8.02021e+04 7.60683e+05 3.05251e+02 -1.03118e+02 Constr. rmsd 3.17883e-06 DD step 26544999 vol min/aver 0.309 load imb.: force 4.6% pme mesh/force 1.205 Step Time 26545000 53090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30472e+03 2.39454e+04 1.68043e+04 1.66641e+02 2.77307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33976e+04 -1.87338e+03 -1.49697e+05 5.92862e+02 -1.36381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54613e+04 -8.09200e+04 7.60782e+05 3.05340e+02 1.07769e+02 Constr. rmsd 3.05532e-06 DD step 26549999 vol min/aver 0.453 load imb.: force 9.4% pme mesh/force 1.229 Step Time 26550000 53100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47097e+03 2.39870e+04 1.68282e+04 1.98290e+02 2.82589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32449e+04 -1.99650e+03 -1.49337e+05 5.62644e+02 -1.35706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40432e+04 -8.16628e+04 7.60998e+05 2.97533e+02 -5.67883e+02 Constr. rmsd 3.06717e-06 DD step 26554999 vol min/aver 0.330 load imb.: force 4.4% pme mesh/force 1.211 Step Time 26555000 53110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18435e+03 2.43777e+04 1.65295e+04 1.82248e+02 2.74502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35526e+04 -2.85275e+03 -1.48647e+05 5.82411e+02 -1.36451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47654e+04 -8.16855e+04 7.61131e+05 3.01509e+02 -1.87835e+02 Constr. rmsd 3.21763e-06 DD step 26559999 vol min/aver 0.338 load imb.: force 6.8% pme mesh/force 1.197 Step Time 26560000 53120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40140e+03 2.42077e+04 1.68565e+04 1.49131e+02 2.84902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33316e+04 -2.49032e+03 -1.48787e+05 5.34199e+02 -1.35611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48048e+04 -8.08060e+04 7.61404e+05 3.01726e+02 4.89367e+02 Constr. rmsd 3.33923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26564999 vol min/aver 0.303! load imb.: force 6.8% pme mesh/force 1.194 Step Time 26565000 53130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31886e+03 2.41070e+04 1.66644e+04 1.89645e+02 2.84694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32717e+04 -1.67576e+03 -1.49627e+05 5.89053e+02 -1.35859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53366e+04 -8.05223e+04 7.61497e+05 3.04653e+02 5.39424e+02 Constr. rmsd 3.29974e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26569999 vol min/aver 0.293! load imb.: force 6.4% pme mesh/force 1.222 Step Time 26570000 53140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54548e+03 2.36952e+04 1.67668e+04 1.76210e+02 2.88306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32863e+04 -1.65889e+03 -1.49835e+05 5.88153e+02 -1.36125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49904e+04 -8.11351e+04 7.61668e+05 3.02748e+02 3.06971e+02 Constr. rmsd 3.19449e-06 DD step 26574999 vol min/aver 0.309 load imb.: force 5.5% pme mesh/force 1.205 Step Time 26575000 53150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50934e+03 2.38150e+04 1.69537e+04 1.75699e+02 2.79498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34651e+04 -2.60846e+03 -1.49180e+05 6.05890e+02 -1.36398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47194e+04 -8.16790e+04 7.61851e+05 3.01256e+02 -3.31147e+02 Constr. rmsd 3.09780e-06 DD step 26579999 vol min/aver 0.326 load imb.: force 5.4% pme mesh/force 1.236 Step Time 26580000 53160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31926e+03 2.43519e+04 1.67532e+04 1.62535e+02 2.91644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33427e+04 -2.50538e+03 -1.47945e+05 5.81201e+02 -1.34709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46048e+04 -8.01041e+04 7.61933e+05 3.00625e+02 1.28286e+02 Constr. rmsd 3.25098e-06 DD step 26584999 vol min/aver 0.321 load imb.: force 6.2% pme mesh/force 1.204 Step Time 26585000 53170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44854e+03 2.44315e+04 1.67577e+04 1.79824e+02 2.81020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30170e+04 -2.58714e+03 -1.48353e+05 5.57811e+02 -1.34772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56300e+04 -7.91419e+04 7.61868e+05 3.06269e+02 -6.81304e+02 Constr. rmsd 3.19217e-06 DD step 26589999 vol min/aver 0.329 load imb.: force 6.8% pme mesh/force 1.187 Step Time 26590000 53180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35798e+03 2.39062e+04 1.69361e+04 1.68451e+02 2.94512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30131e+04 -2.18762e+03 -1.48931e+05 5.92113e+02 -1.35226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45888e+04 -8.06370e+04 7.62161e+05 3.00537e+02 4.96341e+02 Constr. rmsd 3.13098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26594999 vol min/aver 0.300! load imb.: force 7.1% pme mesh/force 1.217 Step Time 26595000 53190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16140e+03 2.39712e+04 1.67298e+04 1.68554e+02 2.76290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31789e+04 -1.90168e+03 -1.49819e+05 5.77956e+02 -1.36528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45993e+04 -8.19284e+04 7.62476e+05 3.00595e+02 9.21177e+01 Constr. rmsd 3.15061e-06 DD step 26599999 vol min/aver 0.328 load imb.: force 11.0% pme mesh/force 1.199 Step Time 26600000 53200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30875e+03 2.41982e+04 1.67520e+04 1.53310e+02 2.77058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34310e+04 -1.59696e+03 -1.49795e+05 5.58637e+02 -1.36082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43169e+04 -8.17648e+04 7.62693e+05 2.99039e+02 2.05885e+02 Constr. rmsd 3.24392e-06 DD step 26604999 vol min/aver 0.295 load imb.: force 6.6% pme mesh/force 1.228 Step Time 26605000 53210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23952e+03 2.37658e+04 1.67214e+04 1.69158e+02 2.91129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32401e+04 -2.23463e+03 -1.49853e+05 5.60776e+02 -1.36960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43671e+04 -8.25924e+04 7.62703e+05 2.99316e+02 -1.01254e+02 Constr. rmsd 3.18527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26609999 vol min/aver 0.291! load imb.: force 6.7% pme mesh/force 1.164 Step Time 26610000 53220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32426e+03 2.37869e+04 1.68127e+04 1.49100e+02 2.82169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31216e+04 -2.02449e+03 -1.49321e+05 6.22511e+02 -1.35950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48758e+04 -8.10742e+04 7.62844e+05 3.02117e+02 1.33125e+02 Constr. rmsd 3.09785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26614999 vol min/aver 0.296! load imb.: force 7.3% pme mesh/force 1.209 Step Time 26615000 53230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45687e+03 2.44467e+04 1.67963e+04 1.52789e+02 2.80895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33849e+04 -3.07230e+03 -1.48016e+05 5.90721e+02 -1.35221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52757e+04 -7.99457e+04 7.63211e+05 3.04318e+02 3.40844e+01 Constr. rmsd 3.40505e-06 DD step 26619999 vol min/aver 0.298 load imb.: force 7.8% pme mesh/force 1.200 Step Time 26620000 53240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49090e+03 2.40917e+04 1.68272e+04 1.67370e+02 2.78710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33236e+04 -3.00780e+03 -1.48009e+05 5.73584e+02 -1.35402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54643e+04 -7.99381e+04 7.63261e+05 3.05357e+02 -2.98601e+02 Constr. rmsd 3.19546e-06 DD step 26624999 vol min/aver 0.308 load imb.: force 6.0% pme mesh/force 1.188 Step Time 26625000 53250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33317e+03 2.48324e+04 1.67571e+04 1.95989e+02 2.84301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34994e+04 -2.33290e+03 -1.49092e+05 5.87680e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43650e+04 -8.10095e+04 7.63306e+05 2.99305e+02 1.56653e+02 Constr. rmsd 3.03777e-06 DD step 26629999 vol min/aver 0.343 load imb.: force 4.1% pme mesh/force 1.203 Step Time 26630000 53260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21441e+03 2.39591e+04 1.68967e+04 1.78889e+02 2.84496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37301e+04 -2.48573e+03 -1.48414e+05 5.50810e+02 -1.35985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50236e+04 -8.09611e+04 7.63451e+05 3.02930e+02 4.34990e+01 Constr. rmsd 3.19387e-06 DD step 26634999 vol min/aver 0.311 load imb.: force 5.9% pme mesh/force 1.229 Step Time 26635000 53270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48157e+03 2.44267e+04 1.68175e+04 1.61737e+02 2.64457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35013e+04 -2.74408e+03 -1.48558e+05 5.89608e+02 -1.35681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47307e+04 -8.09507e+04 7.63642e+05 3.01318e+02 -8.01959e+02 Constr. rmsd 3.11651e-06 DD step 26639999 vol min/aver 0.308 load imb.: force 5.5% pme mesh/force 1.231 Step Time 26640000 53280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51217e+03 2.41659e+04 1.70081e+04 1.81620e+02 2.84505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34057e+04 -2.26289e+03 -1.48189e+05 6.48064e+02 -1.34497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46850e+04 -7.98121e+04 7.63745e+05 3.01066e+02 2.67965e+01 Constr. rmsd 3.21257e-06 DD step 26644999 vol min/aver 0.344 load imb.: force 5.2% pme mesh/force 1.220 Step Time 26645000 53290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45837e+03 2.40516e+04 1.68532e+04 1.61940e+02 2.74323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36311e+04 -1.60349e+03 -1.48688e+05 5.61637e+02 -1.35092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49962e+04 -8.00962e+04 7.63950e+05 3.02779e+02 6.09050e+01 Constr. rmsd 3.25215e-06 DD step 26649999 vol min/aver 0.319 load imb.: force 8.3% pme mesh/force 1.173 Step Time 26650000 53300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44633e+03 2.42370e+04 1.68389e+04 1.80779e+02 2.73489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34406e+04 -3.19813e+03 -1.46798e+05 5.66952e+02 -1.34432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57864e+04 -7.86454e+04 7.64105e+05 3.07130e+02 -4.97182e+01 Constr. rmsd 3.22368e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26654999 vol min/aver 0.290! load imb.: force 6.3% pme mesh/force 1.210 Step Time 26655000 53310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37379e+03 2.40190e+04 1.67827e+04 1.87048e+02 2.77315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37346e+04 -1.66546e+03 -1.48664e+05 5.64716e+02 -1.35364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51325e+04 -8.02315e+04 7.64040e+05 3.03530e+02 4.25996e+02 Constr. rmsd 3.26322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26659999 vol min/aver 0.298! load imb.: force 7.6% pme mesh/force 1.226 Step Time 26660000 53320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29529e+03 2.37558e+04 1.66592e+04 1.75704e+02 2.92924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32518e+04 -1.78533e+03 -1.48958e+05 5.86868e+02 -1.35593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50322e+04 -8.05603e+04 7.64289e+05 3.02978e+02 4.30894e+01 Constr. rmsd 3.22492e-06 DD step 26664999 vol min/aver 0.318 load imb.: force 10.7% pme mesh/force 1.170 Step Time 26665000 53330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55295e+03 2.37038e+04 1.68977e+04 1.39076e+02 2.85038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32199e+04 -2.46196e+03 -1.48314e+05 5.80625e+02 -1.35272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50224e+04 -8.02491e+04 7.64570e+05 3.02924e+02 -3.23934e+02 Constr. rmsd 3.33769e-06 DD step 26669999 vol min/aver 0.320 load imb.: force 6.3% pme mesh/force 1.233 Step Time 26670000 53340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44391e+03 2.36894e+04 1.66903e+04 1.96930e+02 2.74431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34502e+04 -1.86018e+03 -1.49454e+05 6.47364e+02 -1.36352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53974e+04 -8.09546e+04 7.64673e+05 3.04988e+02 -4.05086e+02 Constr. rmsd 3.11574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26674999 vol min/aver 0.313! load imb.: force 6.0% pme mesh/force 1.209 Step Time 26675000 53350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50151e+03 2.40426e+04 1.67238e+04 1.86446e+02 2.71058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33503e+04 -2.41699e+03 -1.48758e+05 6.01845e+02 -1.35758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50170e+04 -8.07413e+04 7.64936e+05 3.02894e+02 -1.55483e+02 Constr. rmsd 3.11733e-06 DD step 26679999 vol min/aver 0.306 load imb.: force 6.1% pme mesh/force 1.229 Step Time 26680000 53360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29499e+03 2.43451e+04 1.67116e+04 1.60005e+02 2.88411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34967e+04 -2.17792e+03 -1.48911e+05 5.71280e+02 -1.35618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55686e+04 -8.00499e+04 7.65040e+05 3.05931e+02 1.46516e+02 Constr. rmsd 3.30483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26684999 vol min/aver 0.305! load imb.: force 6.9% pme mesh/force 1.216 Step Time 26685000 53370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28917e+03 2.39243e+04 1.68303e+04 1.58660e+02 2.73089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37442e+04 -2.52697e+03 -1.48533e+05 6.01380e+02 -1.36269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50619e+04 -8.12072e+04 7.65278e+05 3.03141e+02 -2.64131e+02 Constr. rmsd 3.25642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26689999 vol min/aver 0.303! load imb.: force 8.8% pme mesh/force 1.218 Step Time 26690000 53380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66176e+03 2.40171e+04 1.66383e+04 1.46971e+02 2.69646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36223e+04 -2.48652e+03 -1.48021e+05 5.81572e+02 -1.35388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50655e+04 -8.03221e+04 7.65266e+05 3.03161e+02 -3.57542e+02 Constr. rmsd 3.24780e-06 DD step 26694999 vol min/aver 0.314 load imb.: force 10.0% pme mesh/force 1.222 Step Time 26695000 53390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39285e+03 2.39347e+04 1.68972e+04 1.72907e+02 2.78288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36797e+04 -2.85624e+03 -1.48541e+05 6.17770e+02 -1.36278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53704e+04 -8.09080e+04 7.65610e+05 3.04840e+02 -8.06611e+01 Constr. rmsd 3.06934e-06 DD step 26699999 vol min/aver 0.331 load imb.: force 4.9% pme mesh/force 1.235 Step Time 26700000 53400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53071e+03 2.46628e+04 1.67698e+04 1.26970e+02 2.82466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37295e+04 -2.83132e+03 -1.47819e+05 6.45678e+02 -1.34819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56344e+04 -7.91843e+04 7.65609e+05 3.06293e+02 -3.14929e+02 Constr. rmsd 3.27781e-06 DD step 26704999 vol min/aver 0.306 load imb.: force 6.4% pme mesh/force 1.272 Step Time 26705000 53410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43788e+03 2.40036e+04 1.67512e+04 1.64168e+02 2.86546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35345e+04 -2.24678e+03 -1.48220e+05 5.65474e+02 -1.35213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55756e+04 -7.96374e+04 7.65590e+05 3.05969e+02 1.01895e+02 Constr. rmsd 3.38468e-06 DD step 26709999 vol min/aver 0.326 load imb.: force 8.2% pme mesh/force 1.231 Step Time 26710000 53420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32246e+03 2.39426e+04 1.68031e+04 2.06715e+02 2.86407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36611e+04 -2.53036e+03 -1.47726e+05 5.91142e+02 -1.35188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49354e+04 -8.02521e+04 7.65753e+05 3.02445e+02 -1.25998e+02 Constr. rmsd 3.18135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26714999 vol min/aver 0.309! load imb.: force 4.4% pme mesh/force 1.238 Step Time 26715000 53430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27245e+03 2.42331e+04 1.69129e+04 1.83176e+02 2.81577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31123e+04 -2.51226e+03 -1.49419e+05 5.51088e+02 -1.36075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49029e+04 -8.11720e+04 7.66149e+05 3.02266e+02 1.40650e+02 Constr. rmsd 3.22276e-06 DD step 26719999 vol min/aver 0.334 load imb.: force 6.6% pme mesh/force 1.248 Step Time 26720000 53440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24724e+03 2.40025e+04 1.67110e+04 1.56114e+02 2.76211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30063e+04 -2.59339e+03 -1.48220e+05 6.26609e+02 -1.35314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56256e+04 -7.96883e+04 7.65855e+05 3.06244e+02 -5.14979e+02 Constr. rmsd 3.26918e-06 DD step 26724999 vol min/aver 0.320 load imb.: force 5.6% pme mesh/force 1.234 Step Time 26725000 53450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35802e+03 2.39465e+04 1.68136e+04 1.97668e+02 2.81385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34364e+04 -1.66397e+03 -1.49135e+05 6.10317e+02 -1.35496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56726e+04 -7.98233e+04 7.66079e+05 3.06504e+02 4.18766e+02 Constr. rmsd 3.15140e-06 DD step 26729999 vol min/aver 0.333 load imb.: force 4.8% pme mesh/force 1.228 Step Time 26730000 53460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50480e+03 2.36263e+04 1.67648e+04 1.94638e+02 2.84338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33324e+04 -2.00783e+03 -1.49471e+05 5.82895e+02 -1.36294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52093e+04 -8.10846e+04 7.66541e+05 3.03953e+02 -5.90730e+01 Constr. rmsd 3.07274e-06 DD step 26734999 vol min/aver 0.333 load imb.: force 6.5% pme mesh/force 1.257 Step Time 26735000 53470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55890e+03 2.37247e+04 1.67969e+04 1.63768e+02 2.84860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34035e+04 -2.14692e+03 -1.48785e+05 5.61482e+02 -1.35681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50683e+04 -8.06131e+04 7.66621e+05 3.03177e+02 -4.18933e+01 Constr. rmsd 3.15989e-06 DD step 26739999 vol min/aver 0.325 load imb.: force 6.6% pme mesh/force 1.258 Step Time 26740000 53480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28618e+03 2.41190e+04 1.68318e+04 1.68026e+02 2.82311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37628e+04 -1.94119e+03 -1.48982e+05 5.85208e+02 -1.35873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44534e+04 -8.14194e+04 7.67018e+05 2.99791e+02 -8.91770e+01 Constr. rmsd 3.17058e-06 DD step 26744999 vol min/aver 0.333 load imb.: force 11.8% pme mesh/force 1.222 Step Time 26745000 53490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38479e+03 2.39568e+04 1.65915e+04 1.64525e+02 2.77445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34184e+04 -2.50556e+03 -1.48937e+05 6.10306e+02 -1.36378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50491e+04 -8.13291e+04 7.67125e+05 3.03071e+02 4.38400e+02 Constr. rmsd 3.09704e-06 DD step 26749999 vol min/aver 0.313 load imb.: force 10.2% pme mesh/force 1.259 Step Time 26750000 53500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31477e+03 2.38436e+04 1.67788e+04 2.05458e+02 2.80908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36853e+04 -1.81518e+03 -1.48394e+05 5.68245e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51411e+04 -8.02330e+04 7.67121e+05 3.03578e+02 4.90796e+02 Constr. rmsd 3.24609e-06 DD step 26754999 vol min/aver 0.304 load imb.: force 7.2% pme mesh/force 1.184 Step Time 26755000 53510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39858e+03 2.36083e+04 1.68847e+04 1.44029e+02 2.84550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37557e+04 -1.89451e+03 -1.48405e+05 5.58499e+02 -1.35615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55264e+04 -8.00890e+04 7.67131e+05 3.05698e+02 2.97817e+02 Constr. rmsd 3.17797e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26759999 vol min/aver 0.291! load imb.: force 6.7% pme mesh/force 1.201 Step Time 26760000 53520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39649e+03 2.38652e+04 1.69170e+04 2.29848e+02 2.89674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37150e+04 -2.22239e+03 -1.48621e+05 5.87023e+02 -1.35666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54194e+04 -8.02466e+04 7.67370e+05 3.05109e+02 1.48006e+02 Constr. rmsd 3.10222e-06 DD step 26764999 vol min/aver 0.324 load imb.: force 4.5% pme mesh/force 1.264 Step Time 26765000 53530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40055e+03 2.36301e+04 1.68450e+04 1.72195e+02 2.75544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35048e+04 -2.10110e+03 -1.48986e+05 6.14825e+02 -1.36174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49742e+04 -8.11999e+04 7.67642e+05 3.02659e+02 -1.90990e+01 Constr. rmsd 3.24981e-06 DD step 26769999 vol min/aver 0.315 load imb.: force 8.0% pme mesh/force 1.206 Step Time 26770000 53540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31876e+03 2.37281e+04 1.67547e+04 1.73011e+02 2.85884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31973e+04 -1.61376e+03 -1.50104e+05 5.40827e+02 -1.36541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41468e+04 -8.23940e+04 7.67856e+05 2.98103e+02 1.29262e+02 Constr. rmsd 3.13231e-06 DD step 26774999 vol min/aver 0.321 load imb.: force 6.8% pme mesh/force 1.225 Step Time 26775000 53550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37247e+03 2.40350e+04 1.68421e+04 1.48860e+02 2.79026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34518e+04 -2.51714e+03 -1.48849e+05 5.38287e+02 -1.36091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43547e+04 -8.17364e+04 7.67904e+05 2.99248e+02 -3.49156e+02 Constr. rmsd 3.05641e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26779999 vol min/aver 0.325! load imb.: force 7.7% pme mesh/force 1.219 Step Time 26780000 53560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35775e+03 2.41556e+04 1.68338e+04 1.39356e+02 2.75024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38854e+04 -2.66804e+03 -1.47744e+05 5.80161e+02 -1.35481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50300e+04 -8.04510e+04 7.67770e+05 3.02966e+02 -4.08364e+02 Constr. rmsd 3.32551e-06 DD step 26784999 vol min/aver 0.367 load imb.: force 6.9% pme mesh/force 1.213 Step Time 26785000 53570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11736e+03 2.42307e+04 1.67489e+04 1.90049e+02 2.85893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41231e+04 -2.18383e+03 -1.48011e+05 6.04157e+02 -1.35568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41751e+04 -8.13926e+04 7.67969e+05 2.98259e+02 4.70217e+02 Constr. rmsd 3.11970e-06 DD step 26789999 vol min/aver 0.323 load imb.: force 6.2% pme mesh/force 1.239 Step Time 26790000 53580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47787e+03 2.43409e+04 1.68666e+04 1.53577e+02 2.73885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37155e+04 -2.21481e+03 -1.48351e+05 5.86721e+02 -1.35117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54889e+04 -7.96284e+04 7.68352e+05 3.05492e+02 6.12208e+01 Constr. rmsd 3.24089e-06 DD step 26794999 vol min/aver 0.373 load imb.: force 6.7% pme mesh/force 1.229 Step Time 26795000 53590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39798e+03 2.36758e+04 1.67892e+04 1.92134e+02 2.72025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34529e+04 -2.43249e+03 -1.48532e+05 6.09187e+02 -1.36033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50301e+04 -8.10024e+04 7.68297e+05 3.02966e+02 -2.26710e+02 Constr. rmsd 3.14749e-06 DD step 26799999 vol min/aver 0.325 load imb.: force 5.6% pme mesh/force 1.209 Step Time 26800000 53600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46536e+03 2.43409e+04 1.69135e+04 1.79788e+02 2.87160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33667e+04 -2.39835e+03 -1.48076e+05 5.87339e+02 -1.34482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59533e+04 -7.85292e+04 7.68500e+05 3.08049e+02 -1.24423e+02 Constr. rmsd 3.20659e-06 DD step 26804999 vol min/aver 0.340 load imb.: force 4.9% pme mesh/force 1.243 Step Time 26805000 53610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42870e+03 2.38211e+04 1.69753e+04 1.53396e+02 2.87323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36227e+04 -2.25686e+03 -1.48446e+05 5.47666e+02 -1.35526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51158e+04 -8.04104e+04 7.68670e+05 3.03438e+02 9.14048e+01 Constr. rmsd 3.06402e-06 DD step 26809999 vol min/aver 0.326 load imb.: force 6.3% pme mesh/force 1.218 Step Time 26810000 53620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25434e+03 2.40090e+04 1.69735e+04 1.85408e+02 2.79832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37128e+04 -1.98474e+03 -1.48913e+05 5.66321e+02 -1.35824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52646e+04 -8.05590e+04 7.68688e+05 3.04257e+02 4.28663e+02 Constr. rmsd 3.18946e-06 DD step 26814999 vol min/aver 0.333 load imb.: force 5.9% pme mesh/force 1.235 Step Time 26815000 53630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18187e+03 2.41171e+04 1.68064e+04 1.59460e+02 2.77304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38351e+04 -1.59250e+03 -1.49418e+05 5.60808e+02 -1.36247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44119e+04 -8.18353e+04 7.68942e+05 2.99563e+02 1.81124e+02 Constr. rmsd 3.17577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26819999 vol min/aver 0.303! load imb.: force 6.9% pme mesh/force 1.201 Step Time 26820000 53640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37970e+03 2.39252e+04 1.69097e+04 1.87437e+02 2.70304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42061e+04 -2.34947e+03 -1.48136e+05 5.82963e+02 -1.36004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44595e+04 -8.15444e+04 7.69211e+05 2.99825e+02 -2.32204e+02 Constr. rmsd 3.15746e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26824999 vol min/aver 0.307! load imb.: force 8.6% pme mesh/force 1.266 Step Time 26825000 53650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34133e+03 2.38599e+04 1.68352e+04 1.83311e+02 2.80734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39508e+04 -2.06452e+03 -1.49400e+05 5.52779e+02 -1.36836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43754e+04 -8.24602e+04 7.69428e+05 2.99362e+02 3.91552e+01 Constr. rmsd 3.06306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26829999 vol min/aver 0.301! load imb.: force 5.7% pme mesh/force 1.223 Step Time 26830000 53660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34000e+03 2.41187e+04 1.69560e+04 1.66782e+02 2.91993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40680e+04 -2.16231e+03 -1.48906e+05 6.03713e+02 -1.36031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48085e+04 -8.12223e+04 7.69715e+05 3.01746e+02 3.07464e+02 Constr. rmsd 3.06475e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26834999 vol min/aver 0.283! load imb.: force 6.9% pme mesh/force 1.239 Step Time 26835000 53670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36481e+03 2.42814e+04 1.70240e+04 1.64445e+02 2.74201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38266e+04 -2.25131e+03 -1.48524e+05 5.76338e+02 -1.35449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53213e+04 -8.01274e+04 7.69588e+05 3.04570e+02 -3.20658e+02 Constr. rmsd 3.29277e-06 DD step 26839999 vol min/aver 0.301 load imb.: force 7.9% pme mesh/force 1.195 Step Time 26840000 53680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40393e+03 2.41610e+04 1.69326e+04 1.62064e+02 2.79336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38669e+04 -2.50145e+03 -1.47739e+05 5.87909e+02 -1.35066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47762e+04 -8.02900e+04 7.69672e+05 3.01568e+02 -4.80784e+01 Constr. rmsd 3.15567e-06 DD step 26844999 vol min/aver 0.352 load imb.: force 8.0% pme mesh/force 1.195 Step Time 26845000 53690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39867e+03 2.40439e+04 1.68226e+04 1.49651e+02 2.80231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42088e+04 -2.58879e+03 -1.47874e+05 5.68626e+02 -1.35886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48911e+04 -8.09946e+04 7.69727e+05 3.02201e+02 -7.37228e+00 Constr. rmsd 3.22837e-06 DD step 26849999 vol min/aver 0.323 load imb.: force 6.2% pme mesh/force 1.245 Step Time 26850000 53700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45367e+03 2.41615e+04 1.68354e+04 1.91628e+02 2.66963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39610e+04 -2.16114e+03 -1.47753e+05 6.28653e+02 -1.34935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53328e+04 -7.96022e+04 7.69950e+05 3.04633e+02 -2.67471e+02 Constr. rmsd 3.30333e-06 DD step 26854999 vol min/aver 0.333 load imb.: force 5.5% pme mesh/force 1.226 Step Time 26855000 53710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29697e+03 2.41473e+04 1.70864e+04 1.56853e+02 2.83344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40411e+04 -2.26868e+03 -1.47903e+05 6.31363e+02 -1.35060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54619e+04 -7.95982e+04 7.70135e+05 3.05344e+02 4.92577e+02 Constr. rmsd 3.30194e-06 DD step 26859999 vol min/aver 0.329 load imb.: force 6.0% pme mesh/force 1.222 Step Time 26860000 53720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31847e+03 2.40375e+04 1.69680e+04 1.48750e+02 2.85158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37877e+04 -2.19793e+03 -1.48599e+05 5.75596e+02 -1.35684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44949e+04 -8.11893e+04 7.70490e+05 3.00020e+02 -2.46745e+01 Constr. rmsd 3.22429e-06 DD step 26864999 vol min/aver 0.332 load imb.: force 6.7% pme mesh/force 1.249 Step Time 26865000 53730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28184e+03 2.41301e+04 1.68675e+04 1.87092e+02 2.83956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37740e+04 -2.03687e+03 -1.48397e+05 5.91943e+02 -1.35310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48801e+04 -8.04302e+04 7.70439e+05 3.02141e+02 2.45087e+02 Constr. rmsd 3.21233e-06 DD step 26869999 vol min/aver 0.394 load imb.: force 5.0% pme mesh/force 1.225 Step Time 26870000 53740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27639e+03 2.37343e+04 1.67981e+04 1.85199e+02 2.73483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32846e+04 -1.92407e+03 -1.49039e+05 5.66618e+02 -1.35952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48822e+04 -8.10698e+04 7.70486e+05 3.02152e+02 -4.59824e+02 Constr. rmsd 3.22948e-06 DD step 26874999 vol min/aver 0.353 load imb.: force 6.5% pme mesh/force 1.199 Step Time 26875000 53750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34161e+03 2.39459e+04 1.69512e+04 1.87623e+02 2.93678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33098e+04 -1.70305e+03 -1.48945e+05 5.75291e+02 -1.35019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51231e+04 -7.98960e+04 7.70711e+05 3.03478e+02 1.84583e+02 Constr. rmsd 3.21656e-06 DD step 26879999 vol min/aver 0.375 load imb.: force 6.6% pme mesh/force 1.223 Step Time 26880000 53760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46519e+03 2.42268e+04 1.70343e+04 1.88420e+02 2.80810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37438e+04 -1.60176e+03 -1.48404e+05 5.80813e+02 -1.34446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52304e+04 -7.92160e+04 7.70914e+05 3.04069e+02 2.70715e+02 Constr. rmsd 3.16729e-06 DD step 26884999 vol min/aver 0.327 load imb.: force 8.9% pme mesh/force 1.184 Step Time 26885000 53770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42884e+03 2.35444e+04 1.69432e+04 1.62234e+02 2.80177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35262e+04 -1.99388e+03 -1.48711e+05 6.24037e+02 -1.35727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41752e+04 -8.15515e+04 7.70908e+05 2.98260e+02 7.98261e+00 Constr. rmsd 3.21095e-06 DD step 26889999 vol min/aver 0.342 load imb.: force 8.5% pme mesh/force 1.149 Step Time 26890000 53780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22463e+03 2.39004e+04 1.67274e+04 1.68353e+02 2.91339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30879e+04 -2.24193e+03 -1.48321e+05 6.03954e+02 -1.35113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48788e+04 -8.02339e+04 7.70945e+05 3.02133e+02 -5.16313e+01 Constr. rmsd 3.22934e-06 DD step 26894999 vol min/aver 0.400 load imb.: force 13.3% pme mesh/force 1.192 Step Time 26895000 53790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45364e+03 2.37744e+04 1.66211e+04 1.37246e+02 2.77906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34475e+04 -1.88323e+03 -1.48713e+05 5.45150e+02 -1.35733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50962e+04 -8.06373e+04 7.71395e+05 3.03330e+02 2.79369e+02 Constr. rmsd 3.12282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26899999 vol min/aver 0.312! load imb.: force 6.3% pme mesh/force 1.218 Step Time 26900000 53800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43503e+03 2.40619e+04 1.68719e+04 1.55305e+02 2.77317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31582e+04 -2.12799e+03 -1.49317e+05 5.65043e+02 -1.35741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49651e+04 -8.07759e+04 7.71688e+05 3.02609e+02 2.16862e+02 Constr. rmsd 3.34274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 26904999 vol min/aver 0.340! load imb.: force 7.7% pme mesh/force 1.216 Step Time 26905000 53810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23211e+03 2.38945e+04 1.68696e+04 1.57752e+02 2.85249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29497e+04 -1.85318e+03 -1.49078e+05 5.93021e+02 -1.35282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45698e+04 -8.07120e+04 7.71787e+05 3.00432e+02 1.49342e+02 Constr. rmsd 3.29502e-06 DD step 26909999 vol min/aver 0.314 load imb.: force 7.4% pme mesh/force 1.239 Step Time 26910000 53820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20914e+03 2.36797e+04 1.68240e+04 1.83829e+02 2.87571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29023e+04 -2.86939e+03 -1.48864e+05 5.69780e+02 -1.36293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43974e+04 -8.18960e+04 7.71948e+05 2.99483e+02 -2.75097e+02 Constr. rmsd 3.21181e-06 DD step 26914999 vol min/aver 0.346 load imb.: force 4.4% pme mesh/force 1.234 Step Time 26915000 53830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38130e+03 2.40692e+04 1.67541e+04 1.86124e+02 2.79057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30694e+04 -1.95214e+03 -1.48927e+05 5.52034e+02 -1.35215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50198e+04 -8.01954e+04 7.72063e+05 3.02910e+02 -3.62043e+02 Constr. rmsd 3.14997e-06 DD step 26919999 vol min/aver 0.314 load imb.: force 7.6% pme mesh/force 1.263 Step Time 26920000 53840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52161e+03 2.41818e+04 1.68081e+04 1.70586e+02 2.73787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32367e+04 -1.56514e+03 -1.48707e+05 5.84821e+02 -1.34504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54821e+04 -7.90222e+04 7.72022e+05 3.05455e+02 -2.71367e+02 Constr. rmsd 3.03931e-06 DD step 26924999 vol min/aver 0.332 load imb.: force 5.8% pme mesh/force 1.226 Step Time 26925000 53850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41814e+03 2.43004e+04 1.69055e+04 1.84049e+02 2.77422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34220e+04 -2.48893e+03 -1.48223e+05 5.35355e+02 -1.35016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58050e+04 -7.92109e+04 7.72240e+05 3.07232e+02 -8.42029e+01 Constr. rmsd 3.09861e-06 DD step 26929999 vol min/aver 0.327 load imb.: force 9.1% pme mesh/force 1.158 Step Time 26930000 53860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33261e+03 2.40857e+04 1.69822e+04 1.80832e+02 2.89897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34278e+04 -2.05913e+03 -1.48018e+05 5.93163e+02 -1.34432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61103e+04 -7.83212e+04 7.72384e+05 3.08913e+02 -1.68243e+02 Constr. rmsd 3.34112e-06 DD step 26934999 vol min/aver 0.374 load imb.: force 4.5% pme mesh/force 1.233 Step Time 26935000 53870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38761e+03 2.40473e+04 1.70018e+04 1.79624e+02 2.74945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35514e+04 -2.15080e+03 -1.48141e+05 5.34470e+02 -1.34943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50869e+04 -7.98558e+04 7.72728e+05 3.03279e+02 3.38248e+02 Constr. rmsd 3.23264e-06 DD step 26939999 vol min/aver 0.343 load imb.: force 6.6% pme mesh/force 1.213 Step Time 26940000 53880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34105e+03 2.42305e+04 1.69382e+04 1.61614e+02 2.85327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34166e+04 -1.82831e+03 -1.49118e+05 5.87124e+02 -1.35251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50007e+04 -8.02502e+04 7.72725e+05 3.02805e+02 2.30608e+01 Constr. rmsd 3.07117e-06 DD step 26944999 vol min/aver 0.390 load imb.: force 7.2% pme mesh/force 1.186 Step Time 26945000 53890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35438e+03 2.41146e+04 1.68826e+04 1.89478e+02 2.78567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36879e+04 -2.70572e+03 -1.47510e+05 5.58206e+02 -1.35019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59925e+04 -7.90261e+04 7.72972e+05 3.08264e+02 -1.35944e+01 Constr. rmsd 3.31237e-06 DD step 26949999 vol min/aver 0.401 load imb.: force 7.9% pme mesh/force 1.242 Step Time 26950000 53900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55117e+03 2.39828e+04 1.69627e+04 1.70951e+02 2.94685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31145e+04 -2.07024e+03 -1.49418e+05 6.05682e+02 -1.35382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49483e+04 -8.04341e+04 7.73268e+05 3.02516e+02 -3.01415e+02 Constr. rmsd 3.27245e-06 DD step 26954999 vol min/aver 0.417 load imb.: force 8.4% pme mesh/force 1.246 Step Time 26955000 53910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40650e+03 2.37770e+04 1.68771e+04 1.76138e+02 2.85405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31519e+04 -2.94811e+03 -1.48560e+05 5.64004e+02 -1.36006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53801e+04 -8.06255e+04 7.73527e+05 3.04893e+02 1.33123e+02 Constr. rmsd 3.06892e-06 DD step 26959999 vol min/aver 0.329 load imb.: force 7.7% pme mesh/force 1.241 Step Time 26960000 53920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33458e+03 2.39823e+04 1.69455e+04 1.72059e+02 2.75568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37211e+04 -2.02721e+03 -1.48721e+05 6.12704e+02 -1.35666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52533e+04 -8.04129e+04 7.73467e+05 3.04195e+02 3.44555e+01 Constr. rmsd 3.25000e-06 DD step 26964999 vol min/aver 0.359 load imb.: force 7.1% pme mesh/force 1.247 Step Time 26965000 53930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45877e+03 2.37923e+04 1.68855e+04 1.53194e+02 2.91530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33672e+04 -1.89783e+03 -1.49042e+05 5.87797e+02 -1.35514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51602e+04 -8.03541e+04 7.73565e+05 3.03683e+02 6.45066e+01 Constr. rmsd 3.01991e-06 DD step 26969999 vol min/aver 0.313 load imb.: force 9.5% pme mesh/force 1.230 Step Time 26970000 53940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46572e+03 2.41437e+04 1.71039e+04 1.69021e+02 2.84325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36244e+04 -2.14412e+03 -1.47939e+05 5.55106e+02 -1.34427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54397e+04 -7.89874e+04 7.73834e+05 3.05221e+02 -1.96594e+02 Constr. rmsd 3.22069e-06 DD step 26974999 vol min/aver 0.365 load imb.: force 7.5% pme mesh/force 1.192 Step Time 26975000 53950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41224e+03 2.38524e+04 1.69534e+04 2.30084e+02 2.82940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35124e+04 -1.75826e+03 -1.49234e+05 5.78736e+02 -1.35649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52622e+04 -8.03864e+04 7.73976e+05 3.04244e+02 2.16934e+02 Constr. rmsd 3.18225e-06 DD step 26979999 vol min/aver 0.430 load imb.: force 5.1% pme mesh/force 1.239 Step Time 26980000 53960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54755e+03 2.41458e+04 1.72111e+04 1.75707e+02 2.82070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40630e+04 -2.61899e+03 -1.47874e+05 6.05706e+02 -1.35049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51148e+04 -7.99344e+04 7.74238e+05 3.03433e+02 -2.56280e+02 Constr. rmsd 3.21258e-06 DD step 26984999 vol min/aver 0.363 load imb.: force 15.5% pme mesh/force 1.140 Step Time 26985000 53970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48243e+03 2.39898e+04 1.70158e+04 1.82021e+02 2.87626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39688e+04 -2.24995e+03 -1.47630e+05 5.65409e+02 -1.34737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51288e+04 -7.96078e+04 7.74168e+05 3.03509e+02 3.03537e+02 Constr. rmsd 3.02374e-06 DD step 26989999 vol min/aver 0.347 load imb.: force 5.1% pme mesh/force 1.191 Step Time 26990000 53980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43700e+03 2.39801e+04 1.71247e+04 1.34082e+02 2.92132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35199e+04 -2.24766e+03 -1.48176e+05 5.55802e+02 -1.34790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54834e+04 -7.93071e+04 7.74328e+05 3.05462e+02 1.11534e+02 Constr. rmsd 3.01414e-06 DD step 26994999 vol min/aver 0.316 load imb.: force 6.8% pme mesh/force 1.206 Step Time 26995000 53990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44568e+03 2.37489e+04 1.70365e+04 1.68633e+02 2.85301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36571e+04 -2.41229e+03 -1.48472e+05 5.99053e+02 -1.35689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47904e+04 -8.08988e+04 7.74616e+05 3.01647e+02 -4.80178e+02 Constr. rmsd 3.23250e-06 DD step 26999999 vol min/aver 0.313 load imb.: force 6.9% pme mesh/force 1.211 Step Time 27000000 54000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42864e+03 2.42611e+04 1.68566e+04 2.09469e+02 2.79658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39082e+04 -2.01455e+03 -1.48446e+05 5.68266e+02 -1.35248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51748e+04 -8.00728e+04 7.74718e+05 3.03763e+02 -1.50327e+02 Constr. rmsd 3.19769e-06 DD step 27004999 vol min/aver 0.416 load imb.: force 7.9% pme mesh/force 1.201 Step Time 27005000 54010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33858e+03 2.42746e+04 1.68724e+04 1.69006e+02 2.72578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41539e+04 -2.83993e+03 -1.47782e+05 5.50495e+02 -1.35845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44678e+04 -8.13771e+04 7.75000e+05 2.99870e+02 -2.28580e+02 Constr. rmsd 3.14549e-06 DD step 27009999 vol min/aver 0.312 load imb.: force 8.8% pme mesh/force 1.239 Step Time 27010000 54020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46961e+03 2.40567e+04 1.69026e+04 1.60125e+02 2.94184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37590e+04 -1.81717e+03 -1.49217e+05 5.45515e+02 -1.35717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53300e+04 -8.03869e+04 7.74920e+05 3.04617e+02 2.00536e+02 Constr. rmsd 3.17490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27014999 vol min/aver 0.300! load imb.: force 7.6% pme mesh/force 1.207 Step Time 27015000 54030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26366e+03 2.44548e+04 1.69223e+04 1.74656e+02 2.72756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37451e+04 -1.95522e+03 -1.49040e+05 5.69901e+02 -1.35627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50531e+04 -8.05741e+04 7.75226e+05 3.03093e+02 1.39828e+02 Constr. rmsd 3.34776e-06 DD step 27019999 vol min/aver 0.321 load imb.: force 5.4% pme mesh/force 1.228 Step Time 27020000 54040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47553e+03 2.38177e+04 1.70172e+04 1.37641e+02 2.83644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34632e+04 -2.51426e+03 -1.48008e+05 5.87615e+02 -1.35114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58511e+04 -7.92625e+04 7.75312e+05 3.07486e+02 1.29785e+02 Constr. rmsd 3.19348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27024999 vol min/aver 0.302! load imb.: force 5.0% pme mesh/force 1.224 Step Time 27025000 54050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38430e+03 2.40585e+04 1.69687e+04 1.41266e+02 2.86926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38266e+04 -1.50195e+03 -1.47972e+05 5.53133e+02 -1.34326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59108e+04 -7.84150e+04 7.75263e+05 3.07815e+02 7.01055e+02 Constr. rmsd 3.20664e-06 DD step 27029999 vol min/aver 0.328 load imb.: force 7.9% pme mesh/force 1.232 Step Time 27030000 54060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40593e+03 2.36679e+04 1.70516e+04 1.71833e+02 2.84570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38432e+04 -2.15202e+03 -1.48983e+05 5.93714e+02 -1.36241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56706e+04 -8.05708e+04 7.75484e+05 3.06492e+02 -2.23387e+02 Constr. rmsd 3.26374e-06 DD step 27034999 vol min/aver 0.326 load imb.: force 6.6% pme mesh/force 1.241 Step Time 27035000 54070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31320e+03 2.40082e+04 1.68557e+04 1.78368e+02 2.85961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35826e+04 -2.18184e+03 -1.48458e+05 6.01163e+02 -1.35406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49103e+04 -8.04959e+04 7.75826e+05 3.02307e+02 5.16337e+01 Constr. rmsd 3.39612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27039999 vol min/aver 0.308! load imb.: force 23.1% pme mesh/force 1.015 Step Time 27040000 54080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23285e+03 2.39427e+04 1.68616e+04 1.87147e+02 2.80593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36805e+04 -2.81487e+03 -1.48416e+05 5.76879e+02 -1.36304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50036e+04 -8.13006e+04 7.76061e+05 3.02820e+02 -2.56584e+02 Constr. rmsd 3.19191e-06 DD step 27044999 vol min/aver 0.350 load imb.: force 7.1% pme mesh/force 1.238 Step Time 27045000 54090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22685e+03 2.38730e+04 1.66648e+04 1.92004e+02 2.95096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35806e+04 -2.91112e+03 -1.48340e+05 5.87464e+02 -1.36336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46937e+04 -8.16428e+04 7.76356e+05 3.01114e+02 -3.85332e+02 Constr. rmsd 3.15239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27049999 vol min/aver 0.314! load imb.: force 5.8% pme mesh/force 1.240 Step Time 27050000 54100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32700e+03 2.39878e+04 1.69866e+04 1.72657e+02 2.96761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34623e+04 -2.13117e+03 -1.48493e+05 5.91930e+02 -1.35053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52676e+04 -7.97858e+04 7.76338e+05 3.04274e+02 1.53178e+02 Constr. rmsd 3.09221e-06 DD step 27054999 vol min/aver 0.311 load imb.: force 7.4% pme mesh/force 1.213 Step Time 27055000 54110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29932e+03 2.39162e+04 1.69323e+04 1.53627e+02 2.81848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34015e+04 -2.04411e+03 -1.49537e+05 5.79818e+02 -1.36283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51549e+04 -8.11277e+04 7.76466e+05 3.03653e+02 1.08723e+02 Constr. rmsd 3.18642e-06 DD step 27059999 vol min/aver 0.311 load imb.: force 5.6% pme mesh/force 1.253 Step Time 27060000 54120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38151e+03 2.44301e+04 1.66791e+04 1.83348e+02 2.78585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34736e+04 -2.38150e+03 -1.48541e+05 5.78996e+02 -1.35357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46898e+04 -8.06676e+04 7.76657e+05 3.01092e+02 1.75972e+02 Constr. rmsd 3.10737e-06 DD step 27064999 vol min/aver 0.309 load imb.: force 6.1% pme mesh/force 1.222 Step Time 27065000 54130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27774e+03 2.39256e+04 1.68989e+04 1.75000e+02 2.69789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39856e+04 -1.18777e+03 -1.49505e+05 5.60168e+02 -1.36143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44260e+04 -8.17173e+04 7.76683e+05 2.99640e+02 2.39966e+02 Constr. rmsd 3.00924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27069999 vol min/aver 0.287! load imb.: force 6.1% pme mesh/force 1.219 Step Time 27070000 54140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33276e+03 2.39063e+04 1.68393e+04 1.59079e+02 2.83485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33976e+04 -2.41086e+03 -1.48207e+05 5.71432e+02 -1.35372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54922e+04 -7.98800e+04 7.76638e+05 3.05510e+02 -9.68961e+01 Constr. rmsd 3.19609e-06 DD step 27074999 vol min/aver 0.340 load imb.: force 5.6% pme mesh/force 1.241 Step Time 27075000 54150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29311e+03 2.39608e+04 1.68063e+04 1.52050e+02 2.87557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35220e+04 -2.58672e+03 -1.48043e+05 5.95320e+02 -1.35469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54972e+04 -7.99714e+04 7.76917e+05 3.05538e+02 -4.09726e+02 Constr. rmsd 3.10736e-06 DD step 27079999 vol min/aver 0.305 load imb.: force 7.4% pme mesh/force 1.228 Step Time 27080000 54160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40248e+03 2.38746e+04 1.67743e+04 1.80848e+02 2.86395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34742e+04 -2.10186e+03 -1.49482e+05 5.58095e+02 -1.36404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47164e+04 -8.16874e+04 7.77492e+05 3.01239e+02 1.79795e+02 Constr. rmsd 3.12002e-06 DD step 27084999 vol min/aver 0.324 load imb.: force 5.7% pme mesh/force 1.192 Step Time 27085000 54170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51177e+03 2.39795e+04 1.68168e+04 1.93519e+02 2.68358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36550e+04 -2.59060e+03 -1.48796e+05 6.09760e+02 -1.36247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49170e+04 -8.13297e+04 7.77695e+05 3.02344e+02 -6.38078e+02 Constr. rmsd 3.12956e-06 DD step 27089999 vol min/aver 0.315 load imb.: force 10.9% pme mesh/force 1.210 Step Time 27090000 54180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41974e+03 2.39717e+04 1.68349e+04 1.86087e+02 2.82746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34322e+04 -2.33201e+03 -1.49264e+05 5.85114e+02 -1.36203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47116e+04 -8.14918e+04 7.77854e+05 3.01213e+02 -2.35715e+02 Constr. rmsd 3.18311e-06 DD step 27094999 vol min/aver 0.318 load imb.: force 28.5% pme mesh/force 1.000 Step Time 27095000 54190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25965e+03 2.38859e+04 1.67487e+04 1.69654e+02 2.85646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33208e+04 -1.83306e+03 -1.50698e+05 5.40709e+02 -1.37391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44111e+04 -8.29798e+04 7.77994e+05 2.99558e+02 1.03357e+02 Constr. rmsd 3.07403e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27099999 vol min/aver 0.294! load imb.: force 8.6% pme mesh/force 1.218 Step Time 27100000 54200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38689e+03 2.42998e+04 1.69557e+04 1.94880e+02 2.81453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33244e+04 -2.12881e+03 -1.48627e+05 6.16687e+02 -1.34812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50192e+04 -7.97926e+04 7.77875e+05 3.02906e+02 -2.13746e+02 Constr. rmsd 3.21499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27104999 vol min/aver 0.313! load imb.: force 5.4% pme mesh/force 1.185 Step Time 27105000 54210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33590e+03 2.39485e+04 1.67872e+04 1.46584e+02 2.85504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28828e+04 -1.96953e+03 -1.49505e+05 5.93420e+02 -1.35691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46583e+04 -8.10327e+04 7.78048e+05 3.00919e+02 4.15326e+02 Constr. rmsd 3.24147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27109999 vol min/aver 0.322! load imb.: force 4.8% pme mesh/force 1.225 Step Time 27110000 54220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36251e+03 2.41808e+04 1.65665e+04 1.51053e+02 2.78312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29484e+04 -2.26710e+03 -1.49203e+05 6.01246e+02 -1.35774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55242e+04 -8.02494e+04 7.78232e+05 3.05687e+02 -1.85414e+01 Constr. rmsd 3.09227e-06 DD step 27114999 vol min/aver 0.327 load imb.: force 5.9% pme mesh/force 1.221 Step Time 27115000 54230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39160e+03 2.41187e+04 1.67758e+04 1.99187e+02 2.75146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34629e+04 -1.85883e+03 -1.49628e+05 5.96141e+02 -1.36116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56415e+04 -8.04750e+04 7.78417e+05 3.06332e+02 -1.46729e+02 Constr. rmsd 3.20671e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27119999 vol min/aver 0.350! load imb.: force 13.2% pme mesh/force 1.188 Step Time 27120000 54240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13395e+03 2.41183e+04 1.68157e+04 1.62995e+02 2.77730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36733e+04 -2.80869e+03 -1.48438e+05 5.50991e+02 -1.36361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53425e+04 -8.10182e+04 7.78471e+05 3.04686e+02 -4.23032e+02 Constr. rmsd 3.22540e-06 DD step 27124999 vol min/aver 0.335 load imb.: force 6.1% pme mesh/force 1.197 Step Time 27125000 54250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13845e+03 2.37846e+04 1.68073e+04 1.87675e+02 2.87390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32919e+04 -2.63145e+03 -1.49001e+05 5.76309e+02 -1.36556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51733e+04 -8.13827e+04 7.78915e+05 3.03754e+02 -1.35567e+02 Constr. rmsd 3.41749e-06 DD step 27129999 vol min/aver 0.372 load imb.: force 6.0% pme mesh/force 1.179 Step Time 27130000 54260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39094e+03 2.39207e+04 1.64891e+04 1.78334e+02 2.81736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29602e+04 -2.43846e+03 -1.49101e+05 5.88794e+02 -1.36115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55180e+04 -8.05966e+04 7.78881e+05 3.05652e+02 -1.73634e+02 Constr. rmsd 3.09054e-06 DD step 27134999 vol min/aver 0.361 load imb.: force 9.5% pme mesh/force 1.248 Step Time 27135000 54270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27653e+03 2.38235e+04 1.65300e+04 1.67770e+02 2.74080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30693e+04 -1.71040e+03 -1.50354e+05 5.95630e+02 -1.36999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47250e+04 -8.22745e+04 7.79046e+05 3.01286e+02 -2.71708e+02 Constr. rmsd 3.13020e-06 DD step 27139999 vol min/aver 0.370 load imb.: force 6.2% pme mesh/force 1.200 Step Time 27140000 54280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38763e+03 2.37190e+04 1.67596e+04 1.83836e+02 2.79600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32981e+04 -2.30891e+03 -1.49538e+05 5.86465e+02 -1.36712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46397e+04 -8.20723e+04 7.79129e+05 3.00817e+02 6.10560e+01 Constr. rmsd 3.15887e-06 DD step 27144999 vol min/aver 0.400 load imb.: force 7.6% pme mesh/force 1.232 Step Time 27145000 54290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32702e+03 2.38043e+04 1.67989e+04 1.83986e+02 2.74580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31053e+04 -2.67499e+03 -1.48482e+05 5.84822e+02 -1.35818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50111e+04 -8.08070e+04 7.79208e+05 3.02861e+02 -4.23969e+02 Constr. rmsd 3.16438e-06 DD step 27149999 vol min/aver 0.354 load imb.: force 31.6% pme mesh/force 1.004 Step Time 27150000 54300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50950e+03 2.41754e+04 1.67265e+04 2.05267e+02 2.83411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32670e+04 -2.19091e+03 -1.48727e+05 5.31457e+02 -1.35202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45832e+04 -8.06192e+04 7.79394e+05 3.00506e+02 -5.42499e+01 Constr. rmsd 3.04715e-06 DD step 27154999 vol min/aver 0.375 load imb.: force 6.5% pme mesh/force 1.189 Step Time 27155000 54310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47125e+03 2.41394e+04 1.67604e+04 1.59839e+02 2.75955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33932e+04 -1.89181e+03 -1.48999e+05 5.87411e+02 -1.35406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52544e+04 -8.01516e+04 7.79748e+05 3.04201e+02 -1.06299e+02 Constr. rmsd 3.06691e-06 DD step 27159999 vol min/aver 0.386 load imb.: force 5.1% pme mesh/force 1.246 Step Time 27160000 54320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18272e+03 2.38825e+04 1.67960e+04 1.50951e+02 2.91483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36854e+04 -2.26691e+03 -1.48357e+05 5.46053e+02 -1.35836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58067e+04 -8.00298e+04 7.79833e+05 3.07242e+02 6.40549e+02 Constr. rmsd 3.23384e-06 DD step 27164999 vol min/aver 0.358 load imb.: force 6.0% pme mesh/force 1.188 Step Time 27165000 54330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26374e+03 2.43735e+04 1.68744e+04 1.73068e+02 2.79006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35381e+04 -2.65934e+03 -1.47763e+05 5.57575e+02 -1.34928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42480e+04 -8.06804e+04 7.79825e+05 2.98660e+02 1.35280e+01 Constr. rmsd 3.06808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27169999 vol min/aver 0.334! load imb.: force 7.3% pme mesh/force 1.190 Step Time 27170000 54340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42243e+03 2.43035e+04 1.68772e+04 1.93198e+02 2.87875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35482e+04 -2.25442e+03 -1.47759e+05 5.75647e+02 -1.34311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52080e+04 -7.91027e+04 7.80024e+05 3.03946e+02 1.11649e+02 Constr. rmsd 3.21110e-06 DD step 27174999 vol min/aver 0.374 load imb.: force 4.9% pme mesh/force 1.225 Step Time 27175000 54350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50820e+03 2.43232e+04 1.68302e+04 1.81110e+02 2.77606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38475e+04 -2.37791e+03 -1.48145e+05 6.45766e+02 -1.35105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53940e+04 -7.97115e+04 7.80182e+05 3.04970e+02 3.38940e+01 Constr. rmsd 3.14298e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27179999 vol min/aver 0.313! load imb.: force 11.4% pme mesh/force 1.140 Step Time 27180000 54360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41049e+03 2.44167e+04 1.66907e+04 1.67832e+02 2.78579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37975e+04 -1.51152e+03 -1.49391e+05 5.68332e+02 -1.35661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52798e+04 -8.03809e+04 7.80423e+05 3.04341e+02 4.59577e+02 Constr. rmsd 3.09740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27184999 vol min/aver 0.327! load imb.: force 5.5% pme mesh/force 1.245 Step Time 27185000 54370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11931e+03 2.37047e+04 1.68957e+04 1.21844e+02 2.80272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34768e+04 -1.83780e+03 -1.49218e+05 5.90413e+02 -1.36298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44073e+04 -8.18909e+04 7.80486e+05 2.99538e+02 -3.26985e+02 Constr. rmsd 3.16360e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27189999 vol min/aver 0.318! load imb.: force 6.4% pme mesh/force 1.249 Step Time 27190000 54380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33469e+03 2.40921e+04 1.69086e+04 1.92238e+02 2.83714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35271e+04 -2.13239e+03 -1.49259e+05 5.52917e+02 -1.36001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49882e+04 -8.10128e+04 7.80789e+05 3.02736e+02 2.96091e+02 Constr. rmsd 3.36011e-06 DD step 27194999 vol min/aver 0.342 load imb.: force 7.8% pme mesh/force 1.179 Step Time 27195000 54390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45810e+03 2.37909e+04 1.68721e+04 1.64087e+02 2.87770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32705e+04 -2.56084e+03 -1.48781e+05 5.73078e+02 -1.35877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47971e+04 -8.10795e+04 7.81079e+05 3.01683e+02 6.30803e+01 Constr. rmsd 3.16715e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27199999 vol min/aver 0.316! load imb.: force 8.0% pme mesh/force 1.186 Step Time 27200000 54400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38173e+03 2.41779e+04 1.68319e+04 1.46490e+02 2.87154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29997e+04 -2.25661e+03 -1.48861e+05 5.65485e+02 -1.35142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49513e+04 -8.01909e+04 7.81069e+05 3.02533e+02 -1.92075e+02 Constr. rmsd 3.23055e-06 DD step 27204999 vol min/aver 0.348 load imb.: force 11.2% pme mesh/force 1.117 Step Time 27205000 54410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34063e+03 2.38061e+04 1.68758e+04 1.70252e+02 2.89556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33365e+04 -2.44926e+03 -1.48423e+05 5.56998e+02 -1.35563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49231e+04 -8.06403e+04 7.81347e+05 3.02377e+02 4.57984e+02 Constr. rmsd 3.16029e-06 DD step 27209999 vol min/aver 0.363 load imb.: force 26.5% pme mesh/force 1.065 Step Time 27210000 54420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17334e+03 2.39548e+04 1.68006e+04 1.65337e+02 2.85619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36362e+04 -2.61374e+03 -1.48526e+05 5.84104e+02 -1.36242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44898e+04 -8.17522e+04 7.81473e+05 2.99991e+02 7.61205e+00 Constr. rmsd 3.11695e-06 DD step 27214999 vol min/aver 0.344 load imb.: force 6.1% pme mesh/force 1.194 Step Time 27215000 54430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31117e+03 2.36080e+04 1.67546e+04 2.25889e+02 2.84471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35389e+04 -2.60278e+03 -1.49118e+05 5.41495e+02 -1.36973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53455e+04 -8.16279e+04 7.81835e+05 3.04703e+02 4.31850e+02 Constr. rmsd 3.19651e-06 DD step 27219999 vol min/aver 0.355 load imb.: force 4.4% pme mesh/force 1.193 Step Time 27220000 54440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27576e+03 2.36921e+04 1.68545e+04 1.49465e+02 2.80010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36856e+04 -1.73797e+03 -1.48988e+05 5.38824e+02 -1.36100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49961e+04 -8.11043e+04 7.81785e+05 3.02779e+02 4.01937e+02 Constr. rmsd 3.24282e-06 DD step 27224999 vol min/aver 0.362 load imb.: force 11.1% pme mesh/force 1.233 Step Time 27225000 54450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25393e+03 2.38605e+04 1.69260e+04 1.37544e+02 2.84908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36843e+04 -1.99800e+03 -1.49530e+05 5.52800e+02 -1.36632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50911e+04 -8.15413e+04 7.81869e+05 3.03302e+02 2.41532e+02 Constr. rmsd 3.21077e-06 DD step 27229999 vol min/aver 0.330 load imb.: force 6.2% pme mesh/force 1.256 Step Time 27230000 54460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43569e+03 2.41325e+04 1.68693e+04 1.53419e+02 2.82672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32940e+04 -2.27402e+03 -1.48720e+05 5.58701e+02 -1.35311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39293e+04 -8.13821e+04 7.81878e+05 2.96906e+02 -2.80860e+02 Constr. rmsd 3.10812e-06 DD step 27234999 vol min/aver 0.347 load imb.: force 6.8% pme mesh/force 1.228 Step Time 27235000 54470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65208e+03 2.46357e+04 1.70504e+04 1.93739e+02 2.80196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38575e+04 -2.89155e+03 -1.47179e+05 5.73367e+02 -1.34020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51010e+04 -7.89193e+04 7.82059e+05 3.03357e+02 -7.75849e+02 Constr. rmsd 3.16437e-06 DD step 27239999 vol min/aver 0.370 load imb.: force 6.5% pme mesh/force 1.213 Step Time 27240000 54480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39914e+03 2.38461e+04 1.72237e+04 1.80470e+02 2.85855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40342e+04 -1.78881e+03 -1.48531e+05 5.44794e+02 -1.35301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51311e+04 -8.01698e+04 7.82352e+05 3.03522e+02 2.10117e+02 Constr. rmsd 3.12731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27244999 vol min/aver 0.371! load imb.: force 7.5% pme mesh/force 1.192 Step Time 27245000 54490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42682e+03 2.40306e+04 1.69349e+04 1.44929e+02 2.80582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38238e+04 -1.97547e+03 -1.48148e+05 5.69029e+02 -1.35035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53081e+04 -7.97268e+04 7.82416e+05 3.04497e+02 4.80185e+02 Constr. rmsd 3.18346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27249999 vol min/aver 0.438! load imb.: force 6.4% pme mesh/force 1.203 Step Time 27250000 54500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36947e+03 2.38352e+04 1.68742e+04 1.59393e+02 2.74758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36339e+04 -2.56953e+03 -1.48073e+05 5.89170e+02 -1.35701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56163e+04 -8.00847e+04 7.82580e+05 3.06194e+02 2.11222e+02 Constr. rmsd 3.22707e-06 DD step 27254999 vol min/aver 0.388 load imb.: force 5.9% pme mesh/force 1.198 Step Time 27255000 54510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59490e+03 2.37764e+04 1.69062e+04 1.44732e+02 2.82758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38932e+04 -2.14255e+03 -1.49190e+05 5.94452e+02 -1.36381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51521e+04 -8.12293e+04 7.82821e+05 3.03638e+02 -5.65435e+01 Constr. rmsd 3.24742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27259999 vol min/aver 0.394! load imb.: force 8.6% pme mesh/force 1.187 Step Time 27260000 54520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43602e+03 2.38324e+04 1.68561e+04 1.71337e+02 2.69029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37860e+04 -2.73553e+03 -1.48873e+05 5.25505e+02 -1.36883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47840e+04 -8.20990e+04 7.83218e+05 3.01611e+02 -3.21398e+02 Constr. rmsd 3.21978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27264999 vol min/aver 0.337! load imb.: force 6.9% pme mesh/force 1.217 Step Time 27265000 54530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44909e+03 2.41547e+04 1.68757e+04 1.64247e+02 2.80359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39577e+04 -3.05977e+03 -1.47452e+05 5.54459e+02 -1.35467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44449e+04 -8.10226e+04 7.83197e+05 2.99744e+02 -3.25032e+02 Constr. rmsd 3.17110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27269999 vol min/aver 0.316! load imb.: force 7.0% pme mesh/force 1.214 Step Time 27270000 54540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24839e+03 2.37009e+04 1.69365e+04 1.58204e+02 2.85460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37400e+04 -1.99392e+03 -1.49084e+05 5.57018e+02 -1.36362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55290e+04 -8.08332e+04 7.83279e+05 3.05713e+02 -1.27313e+02 Constr. rmsd 3.17130e-06 DD step 27274999 vol min/aver 0.357 load imb.: force 6.8% pme mesh/force 1.224 Step Time 27275000 54550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27539e+03 2.34189e+04 1.66752e+04 1.92290e+02 2.87422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35614e+04 -1.73374e+03 -1.48921e+05 5.62111e+02 -1.36218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58966e+04 -8.03219e+04 7.83263e+05 3.07737e+02 6.05782e+02 Constr. rmsd 3.10036e-06 DD step 27279999 vol min/aver 0.368 load imb.: force 7.4% pme mesh/force 1.211 Step Time 27280000 54560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27270e+03 2.40840e+04 1.68611e+04 2.02613e+02 2.85307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37344e+04 -2.34773e+03 -1.49047e+05 5.85044e+02 -1.36270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51780e+04 -8.10923e+04 7.83663e+05 3.03780e+02 1.03562e+02 Constr. rmsd 3.32706e-06 DD step 27284999 vol min/aver 0.391 load imb.: force 7.5% pme mesh/force 1.199 Step Time 27285000 54570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51352e+03 2.39405e+04 1.68599e+04 1.80161e+02 2.84262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38930e+04 -1.94395e+03 -1.48542e+05 5.43229e+02 -1.35500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55113e+04 -7.99883e+04 7.83747e+05 3.05615e+02 9.66032e+01 Constr. rmsd 3.23995e-06 DD step 27289999 vol min/aver 0.368 load imb.: force 5.0% pme mesh/force 1.222 Step Time 27290000 54580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38652e+03 2.40264e+04 1.67652e+04 1.90030e+02 2.83263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35957e+04 -2.62198e+03 -1.48148e+05 5.72784e+02 -1.35592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52220e+04 -8.03700e+04 7.84034e+05 3.04023e+02 4.28711e+02 Constr. rmsd 3.30766e-06 DD step 27294999 vol min/aver 0.351 load imb.: force 7.0% pme mesh/force 1.216 Step Time 27295000 54590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34839e+03 2.43036e+04 1.68767e+04 1.72717e+02 2.72935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36891e+04 -2.14610e+03 -1.48381e+05 5.28051e+02 -1.35257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51049e+04 -8.01521e+04 7.83930e+05 3.03378e+02 -3.35861e+02 Constr. rmsd 3.30758e-06 DD step 27299999 vol min/aver 0.422 load imb.: force 7.7% pme mesh/force 1.247 Step Time 27300000 54600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38485e+03 2.38565e+04 1.68028e+04 1.68623e+02 2.82024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37649e+04 -2.82324e+03 -1.48061e+05 5.43641e+02 -1.36072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44912e+04 -8.15809e+04 7.84150e+05 3.00000e+02 5.38309e+01 Constr. rmsd 3.16248e-06 DD step 27304999 vol min/aver 0.369 load imb.: force 6.2% pme mesh/force 1.224 Step Time 27305000 54610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42187e+03 2.43806e+04 1.67685e+04 1.75522e+02 2.86185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34736e+04 -1.90304e+03 -1.49246e+05 5.80997e+02 -1.35433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54695e+04 -7.99638e+04 7.84458e+05 3.05385e+02 1.16567e+02 Constr. rmsd 3.17716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27309999 vol min/aver 0.359! load imb.: force 7.2% pme mesh/force 1.228 Step Time 27310000 54620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43597e+03 2.40456e+04 1.73544e+04 1.97195e+02 2.79084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38334e+04 -2.91875e+03 -1.46811e+05 5.64457e+02 -1.34174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57351e+04 -7.84394e+04 7.84244e+05 3.06847e+02 1.35295e+02 Constr. rmsd 3.09587e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27314999 vol min/aver 0.376! load imb.: force 11.8% pme mesh/force 1.210 Step Time 27315000 54630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49273e+03 2.39448e+04 1.69570e+04 1.94721e+02 2.78968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39060e+04 -2.10150e+03 -1.48244e+05 5.62745e+02 -1.35310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55936e+04 -7.97166e+04 7.84614e+05 3.06068e+02 3.20633e+02 Constr. rmsd 3.29605e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27319999 vol min/aver 0.380! load imb.: force 6.3% pme mesh/force 1.179 Step Time 27320000 54640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48563e+03 2.38945e+04 1.69694e+04 1.63306e+02 2.80523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38759e+04 -2.17121e+03 -1.48934e+05 5.41476e+02 -1.36122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44513e+04 -8.16706e+04 7.85040e+05 2.99780e+02 1.22615e+02 Constr. rmsd 3.10434e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27324999 vol min/aver 0.332! load imb.: force 6.3% pme mesh/force 1.229 Step Time 27325000 54650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53077e+03 2.40917e+04 1.70950e+04 1.69005e+02 2.76431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37716e+04 -2.03411e+03 -1.48814e+05 5.74426e+02 -1.35395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50130e+04 -8.03819e+04 7.85008e+05 3.02872e+02 -3.94307e+00 Constr. rmsd 3.17356e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27329999 vol min/aver 0.363! load imb.: force 6.6% pme mesh/force 1.232 Step Time 27330000 54660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35951e+03 2.38759e+04 1.69659e+04 1.53248e+02 2.81326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32492e+04 -2.35848e+03 -1.48706e+05 5.59335e+02 -1.35586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48926e+04 -8.06935e+04 7.85274e+05 3.02209e+02 2.84580e+02 Constr. rmsd 3.16325e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27334999 vol min/aver 0.307! load imb.: force 6.4% pme mesh/force 1.215 Step Time 27335000 54670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27488e+03 2.39483e+04 1.73215e+04 1.95703e+02 2.81363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37155e+04 -2.34002e+03 -1.48478e+05 5.76260e+02 -1.35404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53833e+04 -8.00205e+04 7.85260e+05 3.04911e+02 1.62990e+02 Constr. rmsd 3.24706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27339999 vol min/aver 0.307! load imb.: force 5.8% pme mesh/force 1.222 Step Time 27340000 54680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42401e+03 2.41074e+04 1.67787e+04 1.87843e+02 2.89819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34722e+04 -2.42744e+03 -1.47943e+05 6.13662e+02 -1.34833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52244e+04 -7.96085e+04 7.85515e+05 3.04036e+02 3.04789e+02 Constr. rmsd 3.18994e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27344999 vol min/aver 0.309! load imb.: force 7.8% pme mesh/force 1.196 Step Time 27345000 54690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46778e+03 2.44078e+04 1.68091e+04 1.76555e+02 2.76449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36643e+04 -2.65249e+03 -1.47720e+05 5.59139e+02 -1.34852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46938e+04 -8.01582e+04 7.85768e+05 3.01115e+02 3.96211e+02 Constr. rmsd 3.04690e-06 DD step 27349999 vol min/aver 0.324 load imb.: force 6.5% pme mesh/force 1.191 Step Time 27350000 54700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49383e+03 2.40883e+04 1.68721e+04 1.87255e+02 2.78172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36074e+04 -2.98729e+03 -1.48185e+05 5.49533e+02 -1.35807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48212e+04 -8.09862e+04 7.85792e+05 3.01816e+02 -1.47521e+02 Constr. rmsd 3.17972e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27354999 vol min/aver 0.341! load imb.: force 5.9% pme mesh/force 1.196 Step Time 27355000 54710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21150e+03 2.38224e+04 1.70665e+04 1.61930e+02 2.83805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33991e+04 -1.64897e+03 -1.49720e+05 5.77199e+02 -1.36090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54223e+04 -8.06681e+04 7.85996e+05 3.05125e+02 2.06126e+02 Constr. rmsd 3.26686e-06 DD step 27359999 vol min/aver 0.324 load imb.: force 7.0% pme mesh/force 1.218 Step Time 27360000 54720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31103e+03 2.38627e+04 1.68946e+04 1.23036e+02 2.86015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34176e+04 -2.43740e+03 -1.48324e+05 5.71373e+02 -1.35556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52126e+04 -8.03432e+04 7.86288e+05 3.03971e+02 -1.67875e+02 Constr. rmsd 3.18137e-06 DD step 27364999 vol min/aver 0.327 load imb.: force 6.0% pme mesh/force 1.198 Step Time 27365000 54730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36339e+03 2.36569e+04 1.68035e+04 1.70909e+02 2.81517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36667e+04 -2.27327e+03 -1.48985e+05 5.54238e+02 -1.36561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45120e+04 -8.20490e+04 7.86285e+05 3.00114e+02 -2.98955e+02 Constr. rmsd 3.19411e-06 DD step 27369999 vol min/aver 0.339 load imb.: force 10.3% pme mesh/force 1.233 Step Time 27370000 54740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23203e+03 2.42218e+04 1.68416e+04 1.84212e+02 2.84612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38389e+04 -2.35700e+03 -1.48673e+05 5.60938e+02 -1.35982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51300e+04 -8.08523e+04 7.86440e+05 3.03516e+02 3.94106e+02 Constr. rmsd 3.26254e-06 DD step 27374999 vol min/aver 0.360 load imb.: force 10.1% pme mesh/force 1.171 Step Time 27375000 54750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33059e+03 2.40804e+04 1.68157e+04 1.71767e+02 2.75281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37341e+04 -2.05235e+03 -1.48330e+05 5.54085e+02 -1.35411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43518e+04 -8.10592e+04 7.86394e+05 2.99232e+02 -3.72072e+02 Constr. rmsd 3.10676e-06 DD step 27379999 vol min/aver 0.396 load imb.: force 5.2% pme mesh/force 1.211 Step Time 27380000 54760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43224e+03 2.40461e+04 1.68424e+04 1.38982e+02 2.85506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36497e+04 -2.46025e+03 -1.47942e+05 6.19676e+02 -1.35118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46931e+04 -8.04247e+04 7.86982e+05 3.01111e+02 -1.86549e+02 Constr. rmsd 3.05069e-06 DD step 27384999 vol min/aver 0.373 load imb.: force 8.1% pme mesh/force 1.225 Step Time 27385000 54770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40473e+03 2.36372e+04 1.68247e+04 1.52094e+02 2.91078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34419e+04 -2.79244e+03 -1.47870e+05 5.91729e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56169e+04 -7.99659e+04 7.86791e+05 3.06197e+02 -6.28896e+00 Constr. rmsd 3.24747e-06 DD step 27389999 vol min/aver 0.358 load imb.: force 6.7% pme mesh/force 1.202 Step Time 27390000 54780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25576e+03 2.38964e+04 1.68827e+04 1.16034e+02 2.84911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36452e+04 -2.59381e+03 -1.48504e+05 5.94616e+02 -1.36149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46815e+04 -8.14671e+04 7.87119e+05 3.01047e+02 1.48206e+02 Constr. rmsd 3.10786e-06 DD step 27394999 vol min/aver 0.330 load imb.: force 7.1% pme mesh/force 1.183 Step Time 27395000 54790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36084e+03 2.35625e+04 1.67643e+04 1.84605e+02 2.80919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35884e+04 -2.28310e+03 -1.48900e+05 5.89453e+02 -1.36500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51883e+04 -8.13120e+04 7.87410e+05 3.03837e+02 2.67269e+02 Constr. rmsd 3.26692e-06 DD step 27399999 vol min/aver 0.342 load imb.: force 5.5% pme mesh/force 1.227 Step Time 27400000 54800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44790e+03 2.38654e+04 1.67235e+04 1.65321e+02 2.73381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32826e+04 -2.63030e+03 -1.48415e+05 5.67903e+02 -1.35824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50599e+04 -8.07644e+04 7.87481e+05 3.03130e+02 -2.56925e+02 Constr. rmsd 3.17691e-06 DD step 27404999 vol min/aver 0.325 load imb.: force 4.7% pme mesh/force 1.220 Step Time 27405000 54810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30536e+03 2.37509e+04 1.69473e+04 1.62223e+02 2.86771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35551e+04 -2.78943e+03 -1.47391e+05 5.79854e+02 -1.35122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53831e+04 -7.97390e+04 7.87491e+05 3.04909e+02 -1.42637e+02 Constr. rmsd 3.18163e-06 DD step 27409999 vol min/aver 0.367 load imb.: force 5.9% pme mesh/force 1.223 Step Time 27410000 54820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43771e+03 2.38789e+04 1.68887e+04 1.53932e+02 2.75980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38471e+04 -2.44805e+03 -1.48268e+05 5.40963e+02 -1.35903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44668e+04 -8.14360e+04 7.87472e+05 2.99865e+02 -3.63812e+02 Constr. rmsd 3.18422e-06 DD step 27414999 vol min/aver 0.414 load imb.: force 5.7% pme mesh/force 1.252 Step Time 27415000 54830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16531e+03 2.39618e+04 1.65996e+04 1.58144e+02 2.78957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36646e+04 -2.45341e+03 -1.48024e+05 5.87751e+02 -1.35880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47271e+04 -8.11525e+04 7.87828e+05 3.01298e+02 -4.51070e+02 Constr. rmsd 3.18789e-06 DD step 27419999 vol min/aver 0.355 load imb.: force 9.8% pme mesh/force 1.209 Step Time 27420000 54840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25555e+03 2.40516e+04 1.69350e+04 1.66887e+02 2.71410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36764e+04 -2.60024e+03 -1.48422e+05 5.79294e+02 -1.35996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44102e+04 -8.15855e+04 7.87965e+05 2.99554e+02 -1.95830e+02 Constr. rmsd 3.20634e-06 DD step 27424999 vol min/aver 0.377 load imb.: force 6.1% pme mesh/force 1.224 Step Time 27425000 54850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42134e+03 2.43089e+04 1.70063e+04 1.41198e+02 2.84545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36784e+04 -2.76094e+03 -1.47705e+05 5.87668e+02 -1.34833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54229e+04 -7.94105e+04 7.88132e+05 3.05128e+02 1.10250e+02 Constr. rmsd 3.09812e-06 DD step 27429999 vol min/aver 0.356 load imb.: force 5.2% pme mesh/force 1.239 Step Time 27430000 54860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42799e+03 2.41227e+04 1.67970e+04 1.96585e+02 2.76235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34901e+04 -2.20784e+03 -1.48585e+05 6.12496e+02 -1.35363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46974e+04 -8.06660e+04 7.88156e+05 3.01135e+02 -2.28983e+02 Constr. rmsd 3.09441e-06 DD step 27434999 vol min/aver 0.356 load imb.: force 7.5% pme mesh/force 1.183 Step Time 27435000 54870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41694e+03 2.42348e+04 1.68808e+04 1.88905e+02 2.71633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37785e+04 -2.73831e+03 -1.48362e+05 5.62024e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49134e+04 -8.09655e+04 7.88487e+05 3.02324e+02 -4.82646e+02 Constr. rmsd 3.14719e-06 DD step 27439999 vol min/aver 0.390 load imb.: force 6.2% pme mesh/force 1.219 Step Time 27440000 54880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28378e+03 2.37281e+04 1.65414e+04 1.61725e+02 2.73592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37119e+04 -2.83165e+03 -1.48159e+05 5.61297e+02 -1.36690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49951e+04 -8.16949e+04 7.88800e+05 3.02774e+02 2.27406e+02 Constr. rmsd 3.19844e-06 Writing checkpoint, step 27442400 at Wed Mar 8 00:57:19 2023 DD step 27444999 vol min/aver 0.387 load imb.: force 8.1% pme mesh/force 1.184 Step Time 27445000 54890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07723e+03 2.38497e+04 1.67876e+04 1.50929e+02 2.82986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31834e+04 -2.48740e+03 -1.49903e+05 5.64805e+02 -1.37313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48791e+04 -8.24343e+04 7.88945e+05 3.02135e+02 6.26889e+02 Constr. rmsd 3.21575e-06 DD step 27449999 vol min/aver 0.364 load imb.: force 5.0% pme mesh/force 1.208 Step Time 27450000 54900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37735e+03 2.39292e+04 1.66637e+04 1.86706e+02 2.76371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38034e+04 -1.76619e+03 -1.49381e+05 5.62234e+02 -1.36467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55906e+04 -8.08767e+04 7.89162e+05 3.06052e+02 1.61885e+02 Constr. rmsd 3.26729e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27454999 vol min/aver 0.383! load imb.: force 5.8% pme mesh/force 1.196 Step Time 27455000 54910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32907e+03 2.38742e+04 1.68432e+04 1.40836e+02 2.83650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34177e+04 -2.05297e+03 -1.48823e+05 5.48490e+02 -1.35721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53419e+04 -8.03792e+04 7.89281e+05 3.04683e+02 1.62676e+02 Constr. rmsd 3.29176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27459999 vol min/aver 0.330! load imb.: force 5.4% pme mesh/force 1.202 Step Time 27460000 54920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35392e+03 2.38338e+04 1.70651e+04 1.61966e+02 2.89425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35439e+04 -2.01669e+03 -1.49688e+05 5.83526e+02 -1.36356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49414e+04 -8.14147e+04 7.89565e+05 3.02478e+02 3.46858e+02 Constr. rmsd 3.04914e-06 DD step 27464999 vol min/aver 0.367 load imb.: force 5.9% pme mesh/force 1.247 Step Time 27465000 54930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25459e+03 2.37475e+04 1.66788e+04 1.71352e+02 2.81886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34860e+04 -2.43106e+03 -1.48996e+05 6.02888e+02 -1.36639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46711e+04 -8.19678e+04 7.89663e+05 3.00990e+02 1.78941e+02 Constr. rmsd 3.14868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27469999 vol min/aver 0.363! load imb.: force 10.8% pme mesh/force 1.224 Step Time 27470000 54940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31596e+03 2.40450e+04 1.69430e+04 1.86966e+02 2.98105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34670e+04 -2.55044e+03 -1.48555e+05 5.96857e+02 -1.35503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45810e+04 -8.09221e+04 7.89899e+05 3.00494e+02 2.62676e+02 Constr. rmsd 3.08309e-06 DD step 27474999 vol min/aver 0.316 load imb.: force 7.3% pme mesh/force 1.193 Step Time 27475000 54950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24108e+03 2.41442e+04 1.65582e+04 1.86685e+02 2.79296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31631e+04 -2.46555e+03 -1.48713e+05 5.45388e+02 -1.35873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52618e+04 -8.06114e+04 7.89742e+05 3.04242e+02 -1.27366e+02 Constr. rmsd 3.16725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27479999 vol min/aver 0.333! load imb.: force 6.7% pme mesh/force 1.239 Step Time 27480000 54960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49054e+03 2.38502e+04 1.68655e+04 1.95579e+02 2.83920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33342e+04 -2.05398e+03 -1.48978e+05 5.71343e+02 -1.35553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51356e+04 -8.04178e+04 7.89997e+05 3.03547e+02 -7.55058e+00 Constr. rmsd 3.10069e-06 DD step 27484999 vol min/aver 0.312 load imb.: force 5.5% pme mesh/force 1.200 Step Time 27485000 54970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18631e+03 2.38029e+04 1.69808e+04 1.79303e+02 2.84119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32735e+04 -1.82085e+03 -1.49359e+05 6.02853e+02 -1.35860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48645e+04 -8.09956e+04 7.90061e+05 3.02055e+02 2.26042e+02 Constr. rmsd 3.35519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27489999 vol min/aver 0.337! load imb.: force 7.1% pme mesh/force 1.236 Step Time 27490000 54980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30124e+03 2.40580e+04 1.67619e+04 1.82499e+02 2.81846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30259e+04 -1.83173e+03 -1.49608e+05 5.76773e+02 -1.35767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48687e+04 -8.08984e+04 7.90336e+05 3.02078e+02 -2.79116e+02 Constr. rmsd 3.12670e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27494999 vol min/aver 0.307! load imb.: force 6.4% pme mesh/force 1.245 Step Time 27495000 54990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54059e+03 2.39030e+04 1.68476e+04 1.81041e+02 2.82971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35948e+04 -2.42994e+03 -1.48425e+05 5.59879e+02 -1.35588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51560e+04 -8.04316e+04 7.90477e+05 3.03659e+02 -4.64506e+02 Constr. rmsd 3.16553e-06 DD step 27499999 vol min/aver 0.308 load imb.: force 4.1% pme mesh/force 1.230 Step Time 27500000 55000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22980e+03 2.36196e+04 1.67670e+04 2.15364e+02 2.87422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35144e+04 -2.82752e+03 -1.48210e+05 5.97661e+02 -1.36248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50326e+04 -8.12153e+04 7.90584e+05 3.02980e+02 -8.23334e+01 Constr. rmsd 3.35608e-06 DD step 27504999 vol min/aver 0.419 load imb.: force 6.8% pme mesh/force 1.159 Step Time 27505000 55010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38788e+03 2.41294e+04 1.67932e+04 2.03024e+02 2.86741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37967e+04 -2.65851e+03 -1.47917e+05 5.70672e+02 -1.35420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47771e+04 -8.06432e+04 7.90850e+05 3.01574e+02 -2.52641e+02 Constr. rmsd 3.13382e-06 DD step 27509999 vol min/aver 0.308 load imb.: force 7.2% pme mesh/force 1.167 Step Time 27510000 55020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61222e+03 2.43276e+04 1.65899e+04 1.82655e+02 2.75136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36450e+04 -1.76908e+03 -1.49437e+05 5.52546e+02 -1.35835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52196e+04 -8.06153e+04 7.90962e+05 3.04010e+02 2.48811e+02 Constr. rmsd 3.25084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27514999 vol min/aver 0.295! load imb.: force 6.4% pme mesh/force 1.212 Step Time 27515000 55030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34450e+03 2.41228e+04 1.69264e+04 1.88439e+02 2.81202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36507e+04 -2.87279e+03 -1.47720e+05 5.81836e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52178e+04 -8.00498e+04 7.91266e+05 3.04000e+02 -4.54096e+02 Constr. rmsd 3.28637e-06 DD step 27519999 vol min/aver 0.329 load imb.: force 6.1% pme mesh/force 1.181 Step Time 27520000 55040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32657e+03 2.39967e+04 1.70132e+04 1.82835e+02 2.87523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34311e+04 -2.11746e+03 -1.49000e+05 6.05574e+02 -1.35549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52453e+04 -8.03033e+04 7.91337e+05 3.04151e+02 1.14191e+02 Constr. rmsd 3.09303e-06 DD step 27524999 vol min/aver 0.322 load imb.: force 6.7% pme mesh/force 1.220 Step Time 27525000 55050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43608e+03 2.40501e+04 1.67718e+04 1.37570e+02 2.73058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37927e+04 -2.57920e+03 -1.48085e+05 5.85442e+02 -1.35745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45044e+04 -8.12406e+04 7.91286e+05 3.00072e+02 -4.94946e+02 Constr. rmsd 3.20725e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27529999 vol min/aver 0.310! load imb.: force 7.9% pme mesh/force 1.208 Step Time 27530000 55060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37807e+03 2.44497e+04 1.69281e+04 1.49592e+02 2.78934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40978e+04 -2.07363e+03 -1.47696e+05 5.39796e+02 -1.34633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57927e+04 -7.88401e+04 7.91496e+05 3.07165e+02 2.75686e+02 Constr. rmsd 3.27001e-06 DD step 27534999 vol min/aver 0.413 load imb.: force 7.8% pme mesh/force 1.269 Step Time 27535000 55070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26322e+03 2.39007e+04 1.68804e+04 1.98598e+02 2.80387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38322e+04 -2.78828e+03 -1.48082e+05 5.93831e+02 -1.36062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46212e+04 -8.14408e+04 7.91616e+05 3.00715e+02 -1.33614e+02 Constr. rmsd 3.10409e-06 DD step 27539999 vol min/aver 0.399 load imb.: force 6.3% pme mesh/force 1.209 Step Time 27540000 55080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31728e+03 2.43681e+04 1.67198e+04 1.73398e+02 2.84046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37924e+04 -2.25788e+03 -1.48681e+05 5.75367e+02 -1.35737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51566e+04 -8.05806e+04 7.91969e+05 3.03662e+02 -3.29635e+01 Constr. rmsd 3.23748e-06 DD step 27544999 vol min/aver 0.380 load imb.: force 5.1% pme mesh/force 1.206 Step Time 27545000 55090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36433e+03 2.42268e+04 1.69070e+04 1.96997e+02 2.78748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35525e+04 -1.94565e+03 -1.49592e+05 5.71178e+02 -1.36036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55445e+04 -8.04918e+04 7.92110e+05 3.05798e+02 3.12579e+02 Constr. rmsd 3.27665e-06 DD step 27549999 vol min/aver 0.385 load imb.: force 6.7% pme mesh/force 1.219 Step Time 27550000 55100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35628e+03 2.35572e+04 1.68383e+04 1.62617e+02 2.81296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33620e+04 -2.47684e+03 -1.48771e+05 6.19321e+02 -1.36263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48006e+04 -8.14624e+04 7.92056e+05 3.01703e+02 -3.76496e+02 Constr. rmsd 3.10744e-06 DD step 27554999 vol min/aver 0.308 load imb.: force 6.1% pme mesh/force 1.169 Step Time 27555000 55110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37469e+03 2.41569e+04 1.69980e+04 1.81145e+02 2.80421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35506e+04 -1.80100e+03 -1.48861e+05 5.86396e+02 -1.35112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59280e+04 -7.91835e+04 7.92438e+05 3.07910e+02 4.29330e+02 Constr. rmsd 3.22694e-06 DD step 27559999 vol min/aver 0.349 load imb.: force 6.6% pme mesh/force 1.204 Step Time 27560000 55120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34451e+03 2.41745e+04 1.69917e+04 1.59601e+02 2.73268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33461e+04 -1.66229e+03 -1.49793e+05 5.64146e+02 -1.35834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46914e+04 -8.11424e+04 7.92556e+05 3.01102e+02 -2.31246e+02 Constr. rmsd 3.10538e-06 DD step 27564999 vol min/aver 0.357 load imb.: force 4.8% pme mesh/force 1.217 Step Time 27565000 55130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32223e+03 2.41812e+04 1.68778e+04 1.57681e+02 2.82683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35815e+04 -2.07203e+03 -1.47746e+05 5.62568e+02 -1.34471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52952e+04 -7.91758e+04 7.92566e+05 3.04426e+02 3.44950e+02 Constr. rmsd 3.31383e-06 DD step 27569999 vol min/aver 0.355 load imb.: force 6.3% pme mesh/force 1.223 Step Time 27570000 55140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36104e+03 2.39177e+04 1.69776e+04 2.07453e+02 2.79904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35087e+04 -2.78701e+03 -1.47630e+05 6.34343e+02 -1.35029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54673e+04 -7.95614e+04 7.92677e+05 3.05373e+02 1.94392e+01 Constr. rmsd 3.24580e-06 DD step 27574999 vol min/aver 0.347 load imb.: force 6.9% pme mesh/force 1.186 Step Time 27575000 55150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41369e+03 2.37682e+04 1.70580e+04 1.56870e+02 2.95741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31077e+04 -2.26518e+03 -1.48425e+05 5.79560e+02 -1.34864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55409e+04 -7.93229e+04 7.92789e+05 3.05778e+02 2.38660e+02 Constr. rmsd 3.14575e-06 DD step 27579999 vol min/aver 0.343 load imb.: force 6.6% pme mesh/force 1.213 Step Time 27580000 55160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42053e+03 2.41225e+04 1.70531e+04 1.79112e+02 2.81135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34979e+04 -2.79594e+03 -1.47549e+05 6.07275e+02 -1.34648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50818e+04 -7.95667e+04 7.92822e+05 3.03251e+02 -1.08096e+02 Constr. rmsd 3.10044e-06 DD step 27584999 vol min/aver 0.322 load imb.: force 5.5% pme mesh/force 1.204 Step Time 27585000 55170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35334e+03 2.38088e+04 1.67669e+04 1.75232e+02 2.80408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34887e+04 -2.51326e+03 -1.48859e+05 5.73378e+02 -1.36379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45528e+04 -8.18265e+04 7.93126e+05 3.00338e+02 -7.50469e+01 Constr. rmsd 3.03889e-06 DD step 27589999 vol min/aver 0.346 load imb.: force 8.9% pme mesh/force 1.191 Step Time 27590000 55180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34749e+03 2.42487e+04 1.66763e+04 1.74358e+02 2.81683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33426e+04 -2.27765e+03 -1.49209e+05 5.41808e+02 -1.36024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53931e+04 -8.06304e+04 7.93629e+05 3.04965e+02 3.09462e+02 Constr. rmsd 3.21315e-06 DD step 27594999 vol min/aver 0.353 load imb.: force 6.2% pme mesh/force 1.208 Step Time 27595000 55190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42510e+03 2.40668e+04 1.69287e+04 1.64552e+02 2.73361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38590e+04 -2.32608e+03 -1.49396e+05 5.79856e+02 -1.36683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55519e+04 -8.11308e+04 7.93920e+05 3.05839e+02 -1.70431e+02 Constr. rmsd 3.20431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27599999 vol min/aver 0.308! load imb.: force 6.1% pme mesh/force 1.248 Step Time 27600000 55200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39293e+03 2.33924e+04 1.69075e+04 1.44017e+02 2.88049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33878e+04 -1.73142e+03 -1.50083e+05 5.59761e+02 -1.36925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53149e+04 -8.16101e+04 7.93885e+05 3.04534e+02 1.67123e+02 Constr. rmsd 3.18952e-06 DD step 27604999 vol min/aver 0.311 load imb.: force 6.2% pme mesh/force 1.241 Step Time 27605000 55210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19291e+03 2.43860e+04 1.68386e+04 1.43107e+02 2.83565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35265e+04 -1.55622e+03 -1.49561e+05 5.55433e+02 -1.35692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55819e+04 -8.01100e+04 7.94010e+05 3.06004e+02 2.49528e+02 Constr. rmsd 3.14465e-06 DD step 27609999 vol min/aver 0.359 load imb.: force 4.9% pme mesh/force 1.196 Step Time 27610000 55220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42777e+03 2.36455e+04 1.70986e+04 1.69811e+02 2.88813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33010e+04 -2.48916e+03 -1.49010e+05 5.60977e+02 -1.36010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55860e+04 -8.04238e+04 7.94147e+05 3.06026e+02 -1.26828e+02 Constr. rmsd 3.08469e-06 DD step 27614999 vol min/aver 0.301 load imb.: force 7.7% pme mesh/force 1.189 Step Time 27615000 55230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31122e+03 2.41283e+04 1.70381e+04 1.52149e+02 2.91809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34522e+04 -2.57399e+03 -1.48027e+05 5.81182e+02 -1.34924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48651e+04 -8.00591e+04 7.94234e+05 3.02058e+02 2.73030e+02 Constr. rmsd 3.23524e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27619999 vol min/aver 0.291! load imb.: force 9.2% pme mesh/force 1.216 Step Time 27620000 55240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34789e+03 2.40234e+04 1.68579e+04 1.33767e+02 2.83194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29789e+04 -2.95750e+03 -1.48524e+05 6.11102e+02 -1.35655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52309e+04 -8.04239e+04 7.94379e+05 3.04072e+02 -2.60731e+02 Constr. rmsd 3.27057e-06 DD step 27624999 vol min/aver 0.313 load imb.: force 4.2% pme mesh/force 1.194 Step Time 27625000 55250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28157e+03 2.36905e+04 1.68119e+04 1.59767e+02 2.79741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30616e+04 -1.93102e+03 -1.49339e+05 5.64262e+02 -1.36026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62465e+04 -7.97793e+04 7.94732e+05 3.09663e+02 3.09211e+02 Constr. rmsd 3.13262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27629999 vol min/aver 0.299! load imb.: force 9.2% pme mesh/force 1.186 Step Time 27630000 55260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33503e+03 2.37870e+04 1.68179e+04 1.61270e+02 2.90583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29821e+04 -1.75302e+03 -1.50137e+05 5.82637e+02 -1.36282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53244e+04 -8.09580e+04 7.94877e+05 3.04586e+02 6.52805e+01 Constr. rmsd 3.16299e-06 DD step 27634999 vol min/aver 0.299 load imb.: force 6.7% pme mesh/force 1.220 Step Time 27635000 55270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56490e+03 2.39702e+04 1.68043e+04 1.82495e+02 2.81811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34226e+04 -2.88526e+03 -1.48163e+05 5.70550e+02 -1.35560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50678e+04 -8.04925e+04 7.94710e+05 3.03174e+02 -7.44209e+02 Constr. rmsd 3.24707e-06 DD step 27639999 vol min/aver 0.313 load imb.: force 7.1% pme mesh/force 1.215 Step Time 27640000 55280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33599e+03 2.38327e+04 1.68863e+04 1.64531e+02 2.78911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33076e+04 -2.90827e+03 -1.48439e+05 5.86588e+02 -1.36060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46151e+04 -8.14445e+04 7.95245e+05 3.00681e+02 -2.38490e+02 Constr. rmsd 3.17040e-06 DD step 27644999 vol min/aver 0.320 load imb.: force 6.6% pme mesh/force 1.225 Step Time 27645000 55290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38888e+03 2.39246e+04 1.65823e+04 1.48580e+02 2.72426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35588e+04 -1.71908e+03 -1.48351e+05 5.52165e+02 -1.35308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50773e+04 -8.02305e+04 7.94946e+05 3.03226e+02 -1.12457e+02 Constr. rmsd 3.17086e-06 DD step 27649999 vol min/aver 0.364 load imb.: force 6.0% pme mesh/force 1.235 Step Time 27650000 55300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39388e+03 2.42552e+04 1.69273e+04 1.59980e+02 2.77969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34437e+04 -2.50607e+03 -1.48157e+05 5.41106e+02 -1.35049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51512e+04 -7.98982e+04 7.95396e+05 3.03633e+02 -3.52535e+02 Constr. rmsd 3.26685e-06 DD step 27654999 vol min/aver 0.373 load imb.: force 10.5% pme mesh/force 1.222 Step Time 27655000 55310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32543e+03 2.39221e+04 1.68119e+04 1.62923e+02 2.88435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34835e+04 -1.93949e+03 -1.48598e+05 5.84972e+02 -1.35330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49600e+04 -8.03698e+04 7.95468e+05 3.02580e+02 4.82977e+02 Constr. rmsd 3.14877e-06 DD step 27659999 vol min/aver 0.315 load imb.: force 6.5% pme mesh/force 1.210 Step Time 27660000 55320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35202e+03 2.39072e+04 1.69342e+04 1.94723e+02 2.80775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34365e+04 -2.47818e+03 -1.48787e+05 5.61500e+02 -1.35945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46578e+04 -8.12868e+04 7.96054e+05 3.00917e+02 3.11185e+02 Constr. rmsd 3.10055e-06 DD step 27664999 vol min/aver 0.358 load imb.: force 6.7% pme mesh/force 1.207 Step Time 27665000 55330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49247e+03 2.42411e+04 1.70241e+04 1.38961e+02 2.80593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34966e+04 -2.12931e+03 -1.47873e+05 5.80132e+02 -1.34216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55294e+04 -7.86864e+04 7.95877e+05 3.05715e+02 -1.47270e+02 Constr. rmsd 3.10447e-06 DD step 27669999 vol min/aver 0.363 load imb.: force 5.4% pme mesh/force 1.227 Step Time 27670000 55340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34966e+03 2.39786e+04 1.69943e+04 1.76100e+02 2.86206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34859e+04 -2.59998e+03 -1.47979e+05 5.58461e+02 -1.35145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45457e+04 -8.05996e+04 7.95946e+05 3.00300e+02 -3.38197e+02 Constr. rmsd 2.99811e-06 DD step 27674999 vol min/aver 0.361 load imb.: force 8.1% pme mesh/force 1.242 Step Time 27675000 55350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49357e+03 2.41440e+04 1.70347e+04 1.31486e+02 2.77893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35371e+04 -2.61164e+03 -1.47461e+05 5.63725e+02 -1.34463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53107e+04 -7.91525e+04 7.95996e+05 3.04511e+02 -2.70397e+02 Constr. rmsd 3.24409e-06 DD step 27679999 vol min/aver 0.309 load imb.: force 6.7% pme mesh/force 1.234 Step Time 27680000 55360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43656e+03 2.38591e+04 1.69410e+04 1.45793e+02 2.81846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35294e+04 -2.37809e+03 -1.48298e+05 5.56320e+02 -1.35448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51321e+04 -8.03161e+04 7.96120e+05 3.03528e+02 -9.56087e+01 Constr. rmsd 3.24358e-06 DD step 27684999 vol min/aver 0.344 load imb.: force 5.6% pme mesh/force 1.212 Step Time 27685000 55370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21436e+03 2.41738e+04 1.69015e+04 1.34022e+02 2.81962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36552e+04 -2.23060e+03 -1.48454e+05 5.81751e+02 -1.35515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55247e+04 -7.99902e+04 7.96494e+05 3.05689e+02 1.95337e+02 Constr. rmsd 3.23812e-06 DD step 27689999 vol min/aver 0.332 load imb.: force 6.0% pme mesh/force 1.209 Step Time 27690000 55380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54144e+03 2.41393e+04 1.69063e+04 1.41455e+02 2.90504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32120e+04 -2.71169e+03 -1.48526e+05 5.69864e+02 -1.35246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49462e+04 -8.03000e+04 7.96629e+05 3.02504e+02 -5.70041e+01 Constr. rmsd 3.10731e-06 DD step 27694999 vol min/aver 0.333 load imb.: force 7.9% pme mesh/force 1.165 Step Time 27695000 55390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52811e+03 2.39407e+04 1.67459e+04 1.59594e+02 2.77300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37749e+04 -2.21044e+03 -1.48301e+05 5.40334e+02 -1.35599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51124e+04 -8.04868e+04 7.96828e+05 3.03419e+02 1.23598e+01 Constr. rmsd 3.20890e-06 DD step 27699999 vol min/aver 0.423 load imb.: force 10.8% pme mesh/force 1.230 Step Time 27700000 55400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33070e+03 2.40690e+04 1.69860e+04 2.26341e+02 2.77809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36132e+04 -2.71569e+03 -1.47592e+05 5.36643e+02 -1.34994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55474e+04 -7.94468e+04 7.96743e+05 3.05814e+02 -3.93052e+02 Constr. rmsd 3.37305e-06 DD step 27704999 vol min/aver 0.363 load imb.: force 4.4% pme mesh/force 1.235 Step Time 27705000 55410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27338e+03 2.43139e+04 1.68315e+04 1.79670e+02 2.78018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37901e+04 -2.11605e+03 -1.47327e+05 5.93006e+02 -1.34261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64419e+04 -7.78193e+04 7.96857e+05 3.10739e+02 4.64585e+02 Constr. rmsd 3.30235e-06 DD step 27709999 vol min/aver 0.347 load imb.: force 6.2% pme mesh/force 1.214 Step Time 27710000 55420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19692e+03 2.39717e+04 1.69828e+04 1.57187e+02 2.83046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31680e+04 -3.09659e+03 -1.47615e+05 5.57751e+02 -1.35182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48285e+04 -8.03538e+04 7.97086e+05 3.01856e+02 -3.31993e+02 Constr. rmsd 3.25515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27714999 vol min/aver 0.317! load imb.: force 6.2% pme mesh/force 1.240 Step Time 27715000 55430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35367e+03 2.41765e+04 1.68098e+04 1.88615e+02 2.87953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37018e+04 -2.16850e+03 -1.48918e+05 5.83548e+02 -1.35797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48314e+04 -8.09655e+04 7.97416e+05 3.01872e+02 9.23058e+01 Constr. rmsd 3.21809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27719999 vol min/aver 0.360! load imb.: force 4.7% pme mesh/force 1.232 Step Time 27720000 55440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21246e+03 2.40776e+04 1.67267e+04 1.56463e+02 2.85696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34104e+04 -2.66487e+03 -1.47668e+05 5.77922e+02 -1.35136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52982e+04 -7.98374e+04 7.97429e+05 3.04442e+02 1.17653e+02 Constr. rmsd 3.23651e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27724999 vol min/aver 0.375! load imb.: force 7.1% pme mesh/force 1.223 Step Time 27725000 55450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46976e+03 2.40777e+04 1.67767e+04 2.07336e+02 2.80346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35583e+04 -1.94469e+03 -1.48295e+05 6.23159e+02 -1.34840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54590e+04 -7.93811e+04 7.97503e+05 3.05328e+02 8.49973e+01 Constr. rmsd 3.27628e-06 DD step 27729999 vol min/aver 0.346 load imb.: force 11.9% pme mesh/force 1.217 Step Time 27730000 55460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27124e+03 2.41494e+04 1.69230e+04 1.69392e+02 2.93128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34775e+04 -2.70962e+03 -1.48274e+05 5.55237e+02 -1.35462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54250e+04 -8.00366e+04 7.97940e+05 3.05140e+02 1.91857e+02 Constr. rmsd 3.14294e-06 DD step 27734999 vol min/aver 0.406 load imb.: force 6.3% pme mesh/force 1.260 Step Time 27735000 55470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38449e+03 2.41726e+04 1.68238e+04 1.39648e+02 2.80832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33969e+04 -2.01309e+03 -1.48720e+05 5.58663e+02 -1.35242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53466e+04 -7.98959e+04 7.98143e+05 3.04709e+02 3.98311e+02 Constr. rmsd 3.29080e-06 DD step 27739999 vol min/aver 0.359 load imb.: force 6.9% pme mesh/force 1.200 Step Time 27740000 55480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55869e+03 2.40725e+04 1.67915e+04 1.77857e+02 2.85168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34819e+04 -2.66110e+03 -1.48102e+05 5.54938e+02 -1.35238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50587e+04 -8.01794e+04 7.98146e+05 3.03124e+02 -3.28695e+02 Constr. rmsd 3.11502e-06 DD step 27744999 vol min/aver 0.369 load imb.: force 6.5% pme mesh/force 1.206 Step Time 27745000 55490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51554e+03 2.35298e+04 1.69608e+04 1.61043e+02 2.75304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38028e+04 -2.39230e+03 -1.48177e+05 6.17943e+02 -1.35834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50160e+04 -8.08180e+04 7.98337e+05 3.02888e+02 -4.06093e+02 Constr. rmsd 3.31187e-06 DD step 27749999 vol min/aver 0.368 load imb.: force 6.9% pme mesh/force 1.210 Step Time 27750000 55500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24680e+03 2.42172e+04 1.69651e+04 2.00846e+02 2.75643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34253e+04 -2.48395e+03 -1.48047e+05 5.78408e+02 -1.34992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48999e+04 -8.00919e+04 7.98529e+05 3.02250e+02 -2.40546e+02 Constr. rmsd 3.20827e-06 DD step 27754999 vol min/aver 0.339 load imb.: force 10.0% pme mesh/force 1.216 Step Time 27755000 55510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33912e+03 2.37213e+04 1.69257e+04 1.73315e+02 2.85848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37668e+04 -2.52552e+03 -1.48088e+05 5.60512e+02 -1.35802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52986e+04 -8.05035e+04 7.98602e+05 3.04444e+02 1.14285e+01 Constr. rmsd 3.20503e-06 DD step 27759999 vol min/aver 0.343 load imb.: force 11.7% pme mesh/force 1.125 Step Time 27760000 55520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50440e+03 2.37869e+04 1.69118e+04 1.69273e+02 2.91143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37575e+04 -2.91281e+03 -1.47788e+05 5.40730e+02 -1.35634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53466e+04 -8.02876e+04 7.98783e+05 3.04709e+02 -5.46613e+02 Constr. rmsd 3.24381e-06 DD step 27764999 vol min/aver 0.378 load imb.: force 8.2% pme mesh/force 1.243 Step Time 27765000 55530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39030e+03 2.38924e+04 1.68325e+04 1.69345e+02 2.74776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35327e+04 -2.58589e+03 -1.48147e+05 5.65914e+02 -1.35668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54486e+04 -8.02191e+04 7.99073e+05 3.05270e+02 -3.15964e+02 Constr. rmsd 3.21251e-06 DD step 27769999 vol min/aver 0.440 load imb.: force 9.2% pme mesh/force 1.202 Step Time 27770000 55540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42867e+03 2.38211e+04 1.66259e+04 1.77431e+02 2.81448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31937e+04 -2.37243e+03 -1.49089e+05 5.82439e+02 -1.36205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59439e+04 -8.02610e+04 7.99307e+05 3.07997e+02 -2.35696e+02 Constr. rmsd 3.27972e-06 DD step 27774999 vol min/aver 0.456 load imb.: force 6.7% pme mesh/force 1.227 Step Time 27775000 55550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50308e+03 2.41234e+04 1.68188e+04 1.65878e+02 2.82545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35095e+04 -2.27012e+03 -1.48116e+05 5.48869e+02 -1.34911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52301e+04 -7.96805e+04 7.99492e+05 3.04067e+02 3.30005e+02 Constr. rmsd 3.34226e-06 DD step 27779999 vol min/aver 0.382 load imb.: force 6.1% pme mesh/force 1.209 Step Time 27780000 55560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20868e+03 2.42588e+04 1.68247e+04 1.29684e+02 2.85574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37398e+04 -1.90145e+03 -1.48785e+05 5.61825e+02 -1.35587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47371e+04 -8.08495e+04 7.99675e+05 3.01353e+02 1.26453e+02 Constr. rmsd 3.18446e-06 DD step 27784999 vol min/aver 0.382 load imb.: force 7.9% pme mesh/force 1.204 Step Time 27785000 55570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35735e+03 2.37208e+04 1.69636e+04 1.87764e+02 2.80739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34031e+04 -1.55552e+03 -1.49430e+05 5.87033e+02 -1.35765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46852e+04 -8.10795e+04 7.99789e+05 3.01067e+02 2.80384e+02 Constr. rmsd 3.06321e-06 DD step 27789999 vol min/aver 0.355 load imb.: force 6.5% pme mesh/force 1.214 Step Time 27790000 55580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38785e+03 2.38571e+04 1.70469e+04 1.62888e+02 2.80166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33418e+04 -2.10741e+03 -1.48987e+05 5.70376e+02 -1.35609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55077e+04 -8.01014e+04 7.99817e+05 3.05596e+02 -1.67489e+02 Constr. rmsd 3.14442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27794999 vol min/aver 0.369! load imb.: force 11.4% pme mesh/force 1.133 Step Time 27795000 55590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39072e+03 2.38405e+04 1.71188e+04 1.67736e+02 2.83134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34409e+04 -1.92913e+03 -1.49030e+05 6.35244e+02 -1.35416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49016e+04 -8.05143e+04 8.00090e+05 3.02259e+02 1.33099e+02 Constr. rmsd 3.18989e-06 DD step 27799999 vol min/aver 0.400 load imb.: force 8.4% pme mesh/force 1.219 Step Time 27800000 55600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26183e+03 2.41490e+04 1.68175e+04 1.51863e+02 2.90965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32603e+04 -2.73671e+03 -1.49003e+05 5.72313e+02 -1.36138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44984e+04 -8.16391e+04 8.00312e+05 3.00039e+02 -6.51335e+01 Constr. rmsd 3.05203e-06 DD step 27804999 vol min/aver 0.391 load imb.: force 5.1% pme mesh/force 1.228 Step Time 27805000 55610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23620e+03 2.37394e+04 1.68290e+04 1.64884e+02 2.83720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36413e+04 -2.51122e+03 -1.47836e+05 5.49510e+02 -1.35633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44905e+04 -8.11420e+04 8.00234e+05 2.99996e+02 2.86571e+02 Constr. rmsd 3.19232e-06 DD step 27809999 vol min/aver 0.430 load imb.: force 5.3% pme mesh/force 1.202 Step Time 27810000 55620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31087e+03 2.36295e+04 1.67806e+04 1.69202e+02 2.80492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35942e+04 -2.62170e+03 -1.48771e+05 5.18883e+02 -1.36773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53235e+04 -8.14492e+04 8.00596e+05 3.04581e+02 2.74533e+01 Constr. rmsd 3.03654e-06 DD step 27814999 vol min/aver 0.363 load imb.: force 4.8% pme mesh/force 1.234 Step Time 27815000 55630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39916e+03 2.42169e+04 1.67712e+04 1.68753e+02 2.79798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34677e+04 -2.94147e+03 -1.48104e+05 5.84434e+02 -1.35575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44454e+04 -8.11293e+04 8.00688e+05 2.99747e+02 -2.92754e+02 Constr. rmsd 3.13851e-06 DD step 27819999 vol min/aver 0.310 load imb.: force 8.6% pme mesh/force 1.216 Step Time 27820000 55640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29528e+03 2.38659e+04 1.67727e+04 1.72027e+02 2.78151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34021e+04 -2.69240e+03 -1.48678e+05 5.76607e+02 -1.36309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47853e+04 -8.15235e+04 8.00951e+05 3.01619e+02 1.27746e+02 Constr. rmsd 3.22000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27824999 vol min/aver 0.325! load imb.: force 11.3% pme mesh/force 1.227 Step Time 27825000 55650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38952e+03 2.38420e+04 1.67665e+04 2.02132e+02 2.92251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31011e+04 -2.22370e+03 -1.49830e+05 5.55970e+02 -1.36476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51558e+04 -8.13202e+04 8.01320e+05 3.03658e+02 1.40754e+02 Constr. rmsd 3.30295e-06 DD step 27829999 vol min/aver 0.473 load imb.: force 4.8% pme mesh/force 1.233 Step Time 27830000 55660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46641e+03 2.40061e+04 1.68735e+04 1.88310e+02 2.78739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35716e+04 -2.87697e+03 -1.47418e+05 5.79530e+02 -1.34965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55601e+04 -7.94054e+04 8.01321e+05 3.05884e+02 -1.42722e+01 Constr. rmsd 3.26059e-06 DD step 27834999 vol min/aver 0.381 load imb.: force 5.4% pme mesh/force 1.209 Step Time 27835000 55670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61323e+03 2.40191e+04 1.69574e+04 1.71030e+02 2.79785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33996e+04 -2.60702e+03 -1.48745e+05 5.57402e+02 -1.35636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53425e+04 -8.02932e+04 8.01370e+05 3.04686e+02 -1.49024e+02 Constr. rmsd 3.13150e-06 DD step 27839999 vol min/aver 0.368 load imb.: force 7.4% pme mesh/force 1.267 Step Time 27840000 55680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20889e+03 2.42463e+04 1.68076e+04 1.94305e+02 2.91098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37317e+04 -2.48137e+03 -1.47954e+05 5.85459e+02 -1.35213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53019e+04 -7.99112e+04 8.01368e+05 3.04462e+02 2.63218e+02 Constr. rmsd 3.36287e-06 DD step 27844999 vol min/aver 0.438 load imb.: force 8.2% pme mesh/force 1.206 Step Time 27845000 55690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38673e+03 2.39743e+04 1.67122e+04 1.98568e+02 2.73901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36752e+04 -3.38753e+03 -1.47480e+05 5.82308e+02 -1.35950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48403e+04 -8.11097e+04 8.01819e+05 3.01922e+02 -6.56927e+02 Constr. rmsd 3.08843e-06 DD step 27849999 vol min/aver 0.443 load imb.: force 5.5% pme mesh/force 1.213 Step Time 27850000 55700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29668e+03 2.37889e+04 1.67544e+04 1.68443e+02 2.78521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34724e+04 -2.55767e+03 -1.48442e+05 5.28943e+02 -1.36150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46134e+04 -8.15362e+04 8.01793e+05 3.00672e+02 -2.18950e+02 Constr. rmsd 3.29299e-06 DD step 27854999 vol min/aver 0.486 load imb.: force 7.8% pme mesh/force 1.173 Step Time 27855000 55710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39020e+03 2.39221e+04 1.68499e+04 1.87086e+02 2.84791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33096e+04 -2.14038e+03 -1.48446e+05 5.90145e+02 -1.35109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58473e+04 -7.92614e+04 8.02045e+05 3.07465e+02 6.58769e+02 Constr. rmsd 3.41729e-06 DD step 27859999 vol min/aver 0.358 load imb.: force 7.2% pme mesh/force 1.193 Step Time 27860000 55720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29630e+03 2.38570e+04 1.68229e+04 1.63585e+02 2.79713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32628e+04 -2.86977e+03 -1.48514e+05 5.65980e+02 -1.36143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38386e+04 -8.23047e+04 8.02134e+05 2.96406e+02 -5.14143e+02 Constr. rmsd 3.17907e-06 DD step 27864999 vol min/aver 0.432 load imb.: force 15.0% pme mesh/force 1.226 Step Time 27865000 55730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26441e+03 2.39506e+04 1.67833e+04 1.62901e+02 2.72071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33425e+04 -2.09023e+03 -1.49117e+05 6.10391e+02 -1.36057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54313e+04 -8.06257e+04 8.02425e+05 3.05175e+02 7.82804e+01 Constr. rmsd 3.13521e-06 DD step 27869999 vol min/aver 0.466 load imb.: force 6.0% pme mesh/force 1.199 Step Time 27870000 55740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23713e+03 2.36992e+04 1.71558e+04 1.63840e+02 2.91848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34937e+04 -2.30784e+03 -1.48501e+05 6.00243e+02 -1.35528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44125e+04 -8.11154e+04 8.02717e+05 2.99566e+02 3.17243e+02 Constr. rmsd 3.05571e-06 DD step 27874999 vol min/aver 0.403 load imb.: force 10.8% pme mesh/force 1.231 Step Time 27875000 55750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15396e+03 2.42014e+04 1.67627e+04 1.46856e+02 2.78641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31484e+04 -2.15433e+03 -1.48827e+05 5.72446e+02 -1.35506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40503e+04 -8.14559e+04 8.02625e+05 2.97572e+02 3.26248e+02 Constr. rmsd 3.13575e-06 DD step 27879999 vol min/aver 0.349 load imb.: force 5.5% pme mesh/force 1.212 Step Time 27880000 55760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40093e+03 2.39822e+04 1.66708e+04 1.91356e+02 2.84836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31321e+04 -2.73307e+03 -1.48644e+05 5.77834e+02 -1.35838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50190e+04 -8.08190e+04 8.02957e+05 3.02905e+02 -1.62834e+02 Constr. rmsd 3.15721e-06 DD step 27884999 vol min/aver 0.365 load imb.: force 6.0% pme mesh/force 1.228 Step Time 27885000 55770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23268e+03 2.40564e+04 1.71135e+04 1.70635e+02 2.79173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32411e+04 -2.75788e+03 -1.48358e+05 5.32514e+02 -1.35459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55402e+04 -7.99190e+04 8.03063e+05 3.05775e+02 -2.29608e+02 Constr. rmsd 3.18377e-06 DD step 27889999 vol min/aver 0.395 load imb.: force 6.5% pme mesh/force 1.231 Step Time 27890000 55780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44544e+03 2.41838e+04 1.66895e+04 1.64601e+02 2.71891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30655e+04 -2.37807e+03 -1.49818e+05 6.17382e+02 -1.36442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46205e+04 -8.18215e+04 8.03361e+05 3.00711e+02 -7.57574e+01 Constr. rmsd 3.23914e-06 DD step 27894999 vol min/aver 0.361 load imb.: force 6.7% pme mesh/force 1.213 Step Time 27895000 55790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49955e+03 2.34474e+04 1.68896e+04 1.55185e+02 2.87901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29600e+04 -2.87877e+03 -1.48287e+05 6.31006e+02 -1.35624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53163e+04 -8.03082e+04 8.03445e+05 3.04542e+02 -4.62239e+02 Constr. rmsd 3.23935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 27899999 vol min/aver 0.391! load imb.: force 7.1% pme mesh/force 1.209 Step Time 27900000 55800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54131e+03 2.39134e+04 1.67114e+04 1.66096e+02 2.80015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33757e+04 -2.11267e+03 -1.48608e+05 5.53137e+02 -1.35411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50097e+04 -8.04010e+04 8.03578e+05 3.02854e+02 7.79553e+01 Constr. rmsd 3.11132e-06 DD step 27904999 vol min/aver 0.501 load imb.: force 4.5% pme mesh/force 1.244 Step Time 27905000 55810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50402e+03 2.40028e+04 1.67380e+04 1.67090e+02 2.77237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32038e+04 -2.07736e+03 -1.49554e+05 5.69804e+02 -1.36081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53867e+04 -8.06945e+04 8.03823e+05 3.04929e+02 1.49697e+02 Constr. rmsd 3.05796e-06 DD step 27909999 vol min/aver 0.366 load imb.: force 5.1% pme mesh/force 1.252 Step Time 27910000 55820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39474e+03 2.38797e+04 1.69721e+04 1.48617e+02 2.80376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33523e+04 -2.57113e+03 -1.48772e+05 6.46893e+02 -1.35850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44188e+04 -8.14307e+04 8.03872e+05 2.99601e+02 -2.19143e+02 Constr. rmsd 3.31440e-06 DD step 27914999 vol min/aver 0.355 load imb.: force 8.0% pme mesh/force 1.166 Step Time 27915000 55830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41489e+03 2.41190e+04 1.69476e+04 1.87331e+02 3.01415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35672e+04 -2.50745e+03 -1.48236e+05 6.18220e+02 -1.35009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50031e+04 -8.00059e+04 8.04148e+05 3.02818e+02 7.48916e+02 Constr. rmsd 3.17521e-06 DD step 27919999 vol min/aver 0.407 load imb.: force 5.9% pme mesh/force 1.234 Step Time 27920000 55840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32292e+03 2.39867e+04 1.68003e+04 1.87411e+02 2.82316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32158e+04 -2.11361e+03 -1.48861e+05 5.72512e+02 -1.35497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52217e+04 -8.02754e+04 8.04287e+05 3.04021e+02 -1.40145e+02 Constr. rmsd 3.13976e-06 DD step 27924999 vol min/aver 0.388 load imb.: force 7.4% pme mesh/force 1.206 Step Time 27925000 55850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35837e+03 2.41314e+04 1.68840e+04 2.02419e+02 2.75527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33611e+04 -2.08211e+03 -1.48803e+05 5.83012e+02 -1.35332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48824e+04 -8.04494e+04 8.04377e+05 3.02153e+02 -2.07601e+02 Constr. rmsd 3.06731e-06 DD step 27929999 vol min/aver 0.392 load imb.: force 9.2% pme mesh/force 1.168 Step Time 27930000 55860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41140e+03 2.38866e+04 1.69983e+04 1.75513e+02 2.81528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36954e+04 -2.87028e+03 -1.47221e+05 6.10590e+02 -1.34889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50254e+04 -7.98634e+04 8.04339e+05 3.02940e+02 -3.81527e+02 Constr. rmsd 3.22952e-06 DD step 27934999 vol min/aver 0.371 load imb.: force 7.6% pme mesh/force 1.214 Step Time 27935000 55870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28071e+03 2.41186e+04 1.68105e+04 1.69387e+02 2.70670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33513e+04 -1.89559e+03 -1.48923e+05 5.91704e+02 -1.35492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48204e+04 -8.06721e+04 8.04516e+05 3.01812e+02 -1.70732e+02 Constr. rmsd 3.07719e-06 DD step 27939999 vol min/aver 0.324 load imb.: force 8.3% pme mesh/force 1.174 Step Time 27940000 55880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33084e+03 2.42954e+04 1.68637e+04 1.40399e+02 2.85488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33746e+04 -2.71608e+03 -1.47561e+05 5.96339e+02 -1.34570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50482e+04 -7.95219e+04 8.04572e+05 3.03066e+02 -3.00655e+02 Constr. rmsd 3.25381e-06 DD step 27944999 vol min/aver 0.405 load imb.: force 5.4% pme mesh/force 1.203 Step Time 27945000 55890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32639e+03 2.35770e+04 1.69858e+04 1.81405e+02 2.83648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32728e+04 -2.57360e+03 -1.47900e+05 5.70628e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51621e+04 -8.01062e+04 8.04870e+05 3.03693e+02 -3.07445e+02 Constr. rmsd 3.32194e-06 DD step 27949999 vol min/aver 0.319 load imb.: force 5.7% pme mesh/force 1.197 Step Time 27950000 55900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57156e+03 2.38513e+04 1.68507e+04 2.19571e+02 2.75122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33994e+04 -2.46465e+03 -1.48767e+05 6.48279e+02 -1.35739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46271e+04 -8.11114e+04 8.05309e+05 3.00748e+02 -1.27078e+02 Constr. rmsd 3.21230e-06 DD step 27954999 vol min/aver 0.366 load imb.: force 8.1% pme mesh/force 1.216 Step Time 27955000 55910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32629e+03 2.33867e+04 1.67566e+04 1.91916e+02 2.89368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33003e+04 -1.76575e+03 -1.50118e+05 5.76601e+02 -1.37052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45638e+04 -8.24882e+04 8.05549e+05 3.00399e+02 1.72432e+02 Constr. rmsd 3.12253e-06 DD step 27959999 vol min/aver 0.312 load imb.: force 4.6% pme mesh/force 1.215 Step Time 27960000 55920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44215e+03 2.43902e+04 1.68795e+04 1.96377e+02 2.77868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30134e+04 -1.85798e+03 -1.49249e+05 5.49668e+02 -1.34883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53206e+04 -7.95627e+04 8.05533e+05 3.04566e+02 6.04324e+01 Constr. rmsd 3.19678e-06 DD step 27964999 vol min/aver 0.412 load imb.: force 4.6% pme mesh/force 1.196 Step Time 27965000 55930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24745e+03 2.34570e+04 1.67399e+04 1.54858e+02 2.80195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31650e+04 -2.22148e+03 -1.49876e+05 5.23935e+02 -1.37337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47810e+04 -8.25561e+04 8.05802e+05 3.01595e+02 9.82947e+01 Constr. rmsd 3.23438e-06 DD step 27969999 vol min/aver 0.376 load imb.: force 7.0% pme mesh/force 1.212 Step Time 27970000 55940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18241e+03 2.38527e+04 1.66886e+04 1.77296e+02 2.89655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28951e+04 -1.84702e+03 -1.49614e+05 5.72194e+02 -1.35986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49495e+04 -8.10364e+04 8.05937e+05 3.02523e+02 6.66902e+02 Constr. rmsd 3.27806e-06 DD step 27974999 vol min/aver 0.318 load imb.: force 7.1% pme mesh/force 1.203 Step Time 27975000 55950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37435e+03 2.39172e+04 1.66837e+04 1.64705e+02 2.76110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31430e+04 -1.97180e+03 -1.49408e+05 5.42906e+02 -1.36079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48711e+04 -8.12078e+04 8.06042e+05 3.02091e+02 1.18156e+02 Constr. rmsd 3.33105e-06 DD step 27979999 vol min/aver 0.330 load imb.: force 5.7% pme mesh/force 1.239 Step Time 27980000 55960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34486e+03 2.41541e+04 1.67391e+04 1.59681e+02 2.86053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31977e+04 -2.23108e+03 -1.48159e+05 5.90001e+02 -1.34740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51988e+04 -7.95410e+04 8.05776e+05 3.03895e+02 -3.13783e+02 Constr. rmsd 3.22411e-06 DD step 27984999 vol min/aver 0.304 load imb.: force 4.6% pme mesh/force 1.214 Step Time 27985000 55970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36462e+03 2.36726e+04 1.66361e+04 1.82260e+02 2.83040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33378e+04 -2.30494e+03 -1.48291e+05 5.80396e+02 -1.35668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51573e+04 -8.05103e+04 8.06461e+05 3.03667e+02 5.81914e+02 Constr. rmsd 3.12049e-06 DD step 27989999 vol min/aver 0.342 load imb.: force 5.0% pme mesh/force 1.241 Step Time 27990000 55980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53124e+03 2.39017e+04 1.69037e+04 2.16464e+02 2.87252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31911e+04 -1.56911e+03 -1.49519e+05 5.65705e+02 -1.35288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54504e+04 -7.98373e+04 8.06364e+05 3.05280e+02 3.98321e+02 Constr. rmsd 3.19176e-06 DD step 27994999 vol min/aver 0.355 load imb.: force 8.0% pme mesh/force 1.193 Step Time 27995000 55990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24854e+03 2.41850e+04 1.70029e+04 1.45500e+02 2.87239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30157e+04 -1.79615e+03 -1.49180e+05 5.69251e+02 -1.34968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48283e+04 -8.01396e+04 8.06346e+05 3.01855e+02 6.49286e+01 Constr. rmsd 3.12420e-06 DD step 27999999 vol min/aver 0.327 load imb.: force 7.9% pme mesh/force 1.231 Step Time 28000000 56000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19655e+03 2.36272e+04 1.68250e+04 1.57225e+02 2.76566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30377e+04 -2.08483e+03 -1.49130e+05 5.82177e+02 -1.36099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48106e+04 -8.12879e+04 8.06441e+05 3.01758e+02 -1.43125e+02 Constr. rmsd 3.09990e-06 DD step 28004999 vol min/aver 0.366 load imb.: force 5.6% pme mesh/force 1.241 Step Time 28005000 56010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55225e+03 2.35440e+04 1.68124e+04 1.75980e+02 2.85534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29760e+04 -1.91278e+03 -1.48920e+05 5.84345e+02 -1.35285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48878e+04 -8.03970e+04 8.06584e+05 3.02183e+02 9.15532e+01 Constr. rmsd 3.07686e-06 DD step 28009999 vol min/aver 0.354 load imb.: force 10.5% pme mesh/force 1.209 Step Time 28010000 56020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49970e+03 2.41004e+04 1.67075e+04 1.55481e+02 2.84617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32887e+04 -2.26961e+03 -1.48168e+05 5.84728e+02 -1.34832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51637e+04 -7.96682e+04 8.06857e+05 3.03702e+02 7.81246e+01 Constr. rmsd 3.15550e-06 DD step 28014999 vol min/aver 0.341 load imb.: force 9.3% pme mesh/force 1.194 Step Time 28015000 56030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55586e+03 2.41387e+04 1.68147e+04 1.90244e+02 2.77211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30519e+04 -3.48570e+03 -1.47655e+05 5.84796e+02 -1.35136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51189e+04 -8.00169e+04 8.07055e+05 3.03455e+02 -6.93867e+02 Constr. rmsd 3.46566e-06 DD step 28019999 vol min/aver 0.433 load imb.: force 6.4% pme mesh/force 1.236 Step Time 28020000 56040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44717e+03 2.39599e+04 1.68365e+04 1.50860e+02 2.91534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31641e+04 -2.38346e+03 -1.48354e+05 5.56749e+02 -1.35035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53976e+04 -7.96374e+04 8.07216e+05 3.04989e+02 9.12839e+01 Constr. rmsd 3.18379e-06 DD step 28024999 vol min/aver 0.332 load imb.: force 4.8% pme mesh/force 1.227 Step Time 28025000 56050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26524e+03 2.43997e+04 1.69355e+04 1.55251e+02 2.79839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31580e+04 -2.53393e+03 -1.47848e+05 5.45319e+02 -1.34440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47857e+04 -7.96546e+04 8.07360e+05 3.01621e+02 -2.99620e+02 Constr. rmsd 3.30792e-06 DD step 28029999 vol min/aver 0.364 load imb.: force 6.7% pme mesh/force 1.205 Step Time 28030000 56060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40817e+03 2.38226e+04 1.68894e+04 1.74823e+02 2.79187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33270e+04 -2.12810e+03 -1.49460e+05 5.59070e+02 -1.36269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50566e+04 -8.12128e+04 8.07627e+05 3.03112e+02 -6.90464e+01 Constr. rmsd 3.15548e-06 DD step 28034999 vol min/aver 0.418 load imb.: force 5.4% pme mesh/force 1.212 Step Time 28035000 56070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40021e+03 2.37673e+04 1.68734e+04 1.68344e+02 2.90911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29708e+04 -2.02920e+03 -1.50039e+05 5.94182e+02 -1.36326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50028e+04 -8.13235e+04 8.07955e+05 3.02816e+02 5.60654e+01 Constr. rmsd 2.96031e-06 DD step 28039999 vol min/aver 0.347 load imb.: force 5.7% pme mesh/force 1.208 Step Time 28040000 56080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42410e+03 2.39403e+04 1.69463e+04 2.06771e+02 2.95948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32987e+04 -2.55961e+03 -1.48823e+05 5.69038e+02 -1.35635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50024e+04 -8.06329e+04 8.07978e+05 3.02813e+02 3.83062e+02 Constr. rmsd 3.27018e-06 DD step 28044999 vol min/aver 0.442 load imb.: force 6.6% pme mesh/force 1.210 Step Time 28045000 56090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33581e+03 2.37418e+04 1.65859e+04 1.65299e+02 2.79293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33832e+04 -2.10507e+03 -1.49651e+05 5.68756e+02 -1.36949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48246e+04 -8.21244e+04 8.08229e+05 3.01835e+02 3.35886e+02 Constr. rmsd 3.20933e-06 DD step 28049999 vol min/aver 0.378 load imb.: force 5.6% pme mesh/force 1.210 Step Time 28050000 56100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41084e+03 2.37562e+04 1.69365e+04 1.65300e+02 2.90409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36722e+04 -1.92676e+03 -1.48843e+05 5.72120e+02 -1.35697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58358e+04 -7.98612e+04 8.08386e+05 3.07402e+02 5.35770e+02 Constr. rmsd 3.34433e-06 DD step 28054999 vol min/aver 0.441 load imb.: force 6.3% pme mesh/force 1.226 Step Time 28055000 56110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37089e+03 2.40728e+04 1.68782e+04 1.59850e+02 2.81509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35785e+04 -2.21910e+03 -1.49473e+05 5.60926e+02 -1.36412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44989e+04 -8.19135e+04 8.08370e+05 3.00042e+02 -2.36419e+02 Constr. rmsd 3.27236e-06 DD step 28059999 vol min/aver 0.427 load imb.: force 7.0% pme mesh/force 1.215 Step Time 28060000 56120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43668e+03 2.36084e+04 1.67787e+04 1.80784e+02 2.74848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37822e+04 -2.21486e+03 -1.48807e+05 5.99743e+02 -1.36452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46887e+04 -8.17628e+04 8.08619e+05 3.01087e+02 3.53236e+01 Constr. rmsd 3.26192e-06 DD step 28064999 vol min/aver 0.448 load imb.: force 6.0% pme mesh/force 1.204 Step Time 28065000 56130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31886e+03 2.35270e+04 1.69957e+04 1.69276e+02 2.70934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37852e+04 -1.69719e+03 -1.49676e+05 5.89985e+02 -1.36848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45226e+04 -8.23253e+04 8.08530e+05 3.00172e+02 1.39034e+02 Constr. rmsd 3.17358e-06 DD step 28069999 vol min/aver 0.413 load imb.: force 6.1% pme mesh/force 1.195 Step Time 28070000 56140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43243e+03 2.38649e+04 1.68481e+04 1.59080e+02 2.89100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30294e+04 -1.59778e+03 -1.50475e+05 5.76229e+02 -1.36331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46117e+04 -8.17192e+04 8.09103e+05 3.00663e+02 1.73856e+01 Constr. rmsd 3.16998e-06 DD step 28074999 vol min/aver 0.411 load imb.: force 9.0% pme mesh/force 1.205 Step Time 28075000 56150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22931e+03 2.39105e+04 1.68016e+04 1.54397e+02 2.85702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30951e+04 -2.32448e+03 -1.49694e+05 5.46046e+02 -1.36614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51888e+04 -8.14255e+04 8.09306e+05 3.03840e+02 6.04704e+02 Constr. rmsd 3.09091e-06 DD step 28079999 vol min/aver 0.339 load imb.: force 5.5% pme mesh/force 1.190 Step Time 28080000 56160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39453e+03 2.37941e+04 1.69275e+04 1.55973e+02 2.94774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32926e+04 -2.51665e+03 -1.48803e+05 5.65757e+02 -1.35827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51092e+04 -8.07174e+04 8.09450e+05 3.03402e+02 4.02874e+02 Constr. rmsd 3.10035e-06 DD step 28084999 vol min/aver 0.342 load imb.: force 9.0% pme mesh/force 1.214 Step Time 28085000 56170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40116e+03 2.40396e+04 1.67412e+04 1.61962e+02 2.75403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30899e+04 -2.44511e+03 -1.49096e+05 5.32145e+02 -1.36001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41869e+04 -8.18143e+04 8.09639e+05 2.98324e+02 3.37591e+01 Constr. rmsd 2.97333e-06 DD step 28089999 vol min/aver 0.463 load imb.: force 5.9% pme mesh/force 1.242 Step Time 28090000 56180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15574e+03 2.40606e+04 1.69079e+04 2.30989e+02 2.79858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31942e+04 -2.09275e+03 -1.49714e+05 6.07668e+02 -1.36239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39867e+04 -8.22527e+04 8.09726e+05 2.97222e+02 3.23746e+02 Constr. rmsd 3.15243e-06 DD step 28094999 vol min/aver 0.331 load imb.: force 7.3% pme mesh/force 1.187 Step Time 28095000 56190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47183e+03 2.39721e+04 1.69418e+04 1.52218e+02 2.82638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32374e+04 -2.23419e+03 -1.48318e+05 5.68236e+02 -1.34857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56992e+04 -7.91577e+04 8.09795e+05 3.06650e+02 9.73629e+01 Constr. rmsd 3.31854e-06 DD step 28099999 vol min/aver 0.412 load imb.: force 6.0% pme mesh/force 1.210 Step Time 28100000 56200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43911e+03 2.41213e+04 1.69307e+04 1.70881e+02 2.80824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31858e+04 -2.44355e+03 -1.49432e+05 5.71152e+02 -1.36020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47094e+04 -8.13110e+04 8.09904e+05 3.01201e+02 -5.92896e+01 Constr. rmsd 3.12317e-06 DD step 28104999 vol min/aver 0.471 load imb.: force 5.3% pme mesh/force 1.215 Step Time 28105000 56210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40899e+03 2.39133e+04 1.69083e+04 1.74933e+02 2.78938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35922e+04 -3.12017e+03 -1.48271e+05 5.99840e+02 -1.36188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56476e+04 -8.05407e+04 8.10035e+05 3.06366e+02 -4.58611e+02 Constr. rmsd 3.11934e-06 DD step 28109999 vol min/aver 0.386 load imb.: force 6.9% pme mesh/force 1.195 Step Time 28110000 56220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43045e+03 2.37039e+04 1.67615e+04 1.81779e+02 2.82124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32722e+04 -1.90130e+03 -1.49737e+05 5.75853e+02 -1.36436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49808e+04 -8.14554e+04 8.10239e+05 3.02695e+02 2.93965e+02 Constr. rmsd 3.12098e-06 DD step 28114999 vol min/aver 0.342 load imb.: force 5.7% pme mesh/force 1.195 Step Time 28115000 56230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26313e+03 2.37626e+04 1.69068e+04 2.13328e+02 2.75867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34916e+04 -2.68569e+03 -1.48752e+05 5.75683e+02 -1.36449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42203e+04 -8.22287e+04 8.10450e+05 2.98508e+02 -3.74424e+02 Constr. rmsd 3.12560e-06 DD step 28119999 vol min/aver 0.406 load imb.: force 6.9% pme mesh/force 1.210 Step Time 28120000 56240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30666e+03 2.39579e+04 1.69954e+04 1.86135e+02 2.87311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36057e+04 -2.94735e+03 -1.47879e+05 5.63947e+02 -1.35549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51146e+04 -8.04341e+04 8.10553e+05 3.03431e+02 4.42952e+01 Constr. rmsd 3.14380e-06 DD step 28124999 vol min/aver 0.343 load imb.: force 6.5% pme mesh/force 1.219 Step Time 28125000 56250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24135e+03 2.37345e+04 1.68472e+04 1.73814e+02 2.95311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33916e+04 -2.84051e+03 -1.48420e+05 5.47704e+02 -1.36154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48745e+04 -8.12797e+04 8.10538e+05 3.02110e+02 6.17816e+00 Constr. rmsd 3.17689e-06 DD step 28129999 vol min/aver 0.314 load imb.: force 8.0% pme mesh/force 1.191 Step Time 28130000 56260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41471e+03 2.41448e+04 1.68192e+04 1.84719e+02 2.86015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34365e+04 -2.66967e+03 -1.48483e+05 5.77745e+02 -1.35588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49661e+04 -8.06220e+04 8.10972e+05 3.02614e+02 -7.39599e+02 Constr. rmsd 3.19349e-06 DD step 28134999 vol min/aver 0.317 load imb.: force 4.5% pme mesh/force 1.240 Step Time 28135000 56270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39333e+03 2.40867e+04 1.69885e+04 1.77092e+02 2.84824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34321e+04 -2.37664e+03 -1.49022e+05 5.77004e+02 -1.35760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47000e+04 -8.10600e+04 8.11148e+05 3.01149e+02 7.79893e+01 Constr. rmsd 3.11153e-06 DD step 28139999 vol min/aver 0.329 load imb.: force 7.9% pme mesh/force 1.182 Step Time 28140000 56280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23698e+03 2.36663e+04 1.66636e+04 1.51532e+02 2.80544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34499e+04 -2.78195e+03 -1.48761e+05 6.00402e+02 -1.36869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49149e+04 -8.19537e+04 8.11243e+05 3.02332e+02 8.37195e+01 Constr. rmsd 3.25379e-06 DD step 28144999 vol min/aver 0.303 load imb.: force 6.4% pme mesh/force 1.197 Step Time 28145000 56290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53655e+03 2.38399e+04 1.68444e+04 1.55974e+02 2.84218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34331e+04 -2.88178e+03 -1.48091e+05 5.66164e+02 -1.35621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57530e+04 -7.98676e+04 8.11453e+05 3.06946e+02 1.25336e+02 Constr. rmsd 3.38337e-06 DD step 28149999 vol min/aver 0.317 load imb.: force 7.6% pme mesh/force 1.215 Step Time 28150000 56300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54486e+03 2.42667e+04 1.69861e+04 1.39132e+02 2.92202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34184e+04 -2.52792e+03 -1.47727e+05 5.58551e+02 -1.34256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53205e+04 -7.89352e+04 8.11748e+05 3.04565e+02 3.03985e+02 Constr. rmsd 3.14552e-06 DD step 28154999 vol min/aver 0.312 load imb.: force 5.3% pme mesh/force 1.178 Step Time 28155000 56310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37560e+03 2.37513e+04 1.66498e+04 1.67649e+02 2.87194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31952e+04 -2.43065e+03 -1.49568e+05 5.49064e+02 -1.36828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46074e+04 -8.22207e+04 8.11779e+05 3.00639e+02 7.00754e+01 Constr. rmsd 3.20658e-06 DD step 28159999 vol min/aver 0.307 load imb.: force 10.6% pme mesh/force 1.131 Step Time 28160000 56320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52454e+03 2.38603e+04 1.68522e+04 1.47092e+02 2.78999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35021e+04 -2.21087e+03 -1.49837e+05 5.80414e+02 -1.36796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46555e+04 -8.21403e+04 8.12044e+05 3.00904e+02 4.73940e+02 Constr. rmsd 3.26208e-06 DD step 28164999 vol min/aver 0.312 load imb.: force 6.5% pme mesh/force 1.150 Step Time 28165000 56330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34327e+03 2.39684e+04 1.67930e+04 1.61630e+02 2.82159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34709e+04 -2.89250e+03 -1.47352e+05 5.71188e+02 -1.35057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51841e+04 -7.98726e+04 8.11861e+05 3.03814e+02 -9.05147e+01 Constr. rmsd 3.31687e-06 DD step 28169999 vol min/aver 0.333 load imb.: force 7.5% pme mesh/force 1.165 Step Time 28170000 56340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27160e+03 2.38208e+04 1.68897e+04 1.77003e+02 2.93472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37852e+04 -3.07140e+03 -1.48397e+05 5.82750e+02 -1.36577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49756e+04 -8.16014e+04 8.12245e+05 3.02666e+02 1.45025e+02 Constr. rmsd 3.11877e-06 DD step 28174999 vol min/aver 0.309 load imb.: force 6.8% pme mesh/force 1.181 Step Time 28175000 56350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44614e+03 2.40233e+04 1.70039e+04 1.71720e+02 2.81593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38940e+04 -2.60609e+03 -1.48396e+05 5.89580e+02 -1.35846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49920e+04 -8.08536e+04 8.12338e+05 3.02756e+02 1.85536e+02 Constr. rmsd 3.20579e-06 DD step 28179999 vol min/aver 0.381 load imb.: force 5.3% pme mesh/force 1.238 Step Time 28180000 56360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31634e+03 2.41267e+04 1.72037e+04 1.85612e+02 2.90426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37262e+04 -2.33916e+03 -1.48659e+05 5.78839e+02 -1.35409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52921e+04 -8.01171e+04 8.12561e+05 3.04409e+02 3.94398e+02 Constr. rmsd 3.20523e-06 DD step 28184999 vol min/aver 0.318 load imb.: force 7.8% pme mesh/force 1.194 Step Time 28185000 56370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45170e+03 2.37586e+04 1.70609e+04 1.77958e+02 2.77549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35536e+04 -2.39488e+03 -1.48069e+05 5.68150e+02 -1.35225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53909e+04 -7.98340e+04 8.12566e+05 3.04952e+02 -4.80473e+02 Constr. rmsd 3.12065e-06 DD step 28189999 vol min/aver 0.346 load imb.: force 6.9% pme mesh/force 1.220 Step Time 28190000 56380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37813e+03 2.41167e+04 1.70618e+04 1.46853e+02 2.87237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37046e+04 -1.79394e+03 -1.49076e+05 6.08986e+02 -1.35389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50170e+04 -8.03723e+04 8.12790e+05 3.02894e+02 9.50215e+01 Constr. rmsd 3.28093e-06 DD step 28194999 vol min/aver 0.334 load imb.: force 4.8% pme mesh/force 1.231 Step Time 28195000 56390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42630e+03 2.43342e+04 1.70198e+04 1.60535e+02 2.84468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37512e+04 -1.94479e+03 -1.48713e+05 6.02570e+02 -1.35020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44128e+04 -8.06075e+04 8.13048e+05 2.99568e+02 1.21858e+02 Constr. rmsd 3.09804e-06 DD step 28199999 vol min/aver 0.316 load imb.: force 8.2% pme mesh/force 1.226 Step Time 28200000 56400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50257e+03 2.42158e+04 1.69494e+04 1.83707e+02 2.81172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34191e+04 -2.08088e+03 -1.48988e+05 5.13286e+02 -1.35311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48537e+04 -8.04578e+04 8.13086e+05 3.01995e+02 -3.85756e+02 Constr. rmsd 3.14033e-06 DD step 28204999 vol min/aver 0.401 load imb.: force 6.3% pme mesh/force 1.240 Step Time 28205000 56410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41308e+03 2.41012e+04 1.68689e+04 1.85079e+02 2.86675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33779e+04 -1.69968e+03 -1.49851e+05 5.64707e+02 -1.35928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51698e+04 -8.07587e+04 8.13617e+05 3.03735e+02 3.68007e+02 Constr. rmsd 3.19428e-06 DD step 28209999 vol min/aver 0.329 load imb.: force 8.6% pme mesh/force 1.210 Step Time 28210000 56420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40298e+03 2.41868e+04 1.66629e+04 1.42941e+02 2.74475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34751e+04 -2.33353e+03 -1.48675e+05 5.75778e+02 -1.35767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52804e+04 -8.04870e+04 8.13647e+05 3.04344e+02 3.56416e+02 Constr. rmsd 3.09577e-06 DD step 28214999 vol min/aver 0.328 load imb.: force 5.6% pme mesh/force 1.248 Step Time 28215000 56430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30180e+03 2.39994e+04 1.68397e+04 1.79342e+02 2.74848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30038e+04 -1.60473e+03 -1.50215e+05 5.78742e+02 -1.36176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54457e+04 -8.07299e+04 8.13570e+05 3.05254e+02 2.07364e+02 Constr. rmsd 3.23788e-06 DD step 28219999 vol min/aver 0.329 load imb.: force 8.0% pme mesh/force 1.201 Step Time 28220000 56440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28433e+03 2.37381e+04 1.67872e+04 2.00807e+02 2.80888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32379e+04 -2.34727e+03 -1.49279e+05 5.43371e+02 -1.36502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49786e+04 -8.15230e+04 8.13894e+05 3.02683e+02 -4.36233e+01 Constr. rmsd 3.17510e-06 DD step 28224999 vol min/aver 0.403 load imb.: force 6.5% pme mesh/force 1.215 Step Time 28225000 56450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48170e+03 2.36653e+04 1.69878e+04 1.49121e+02 2.86170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32479e+04 -1.98387e+03 -1.49118e+05 5.31904e+02 -1.35673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51671e+04 -8.05056e+04 8.13955e+05 3.03721e+02 1.60091e+02 Constr. rmsd 3.22095e-06 DD step 28229999 vol min/aver 0.410 load imb.: force 8.7% pme mesh/force 1.202 Step Time 28230000 56460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39012e+03 2.40828e+04 1.69460e+04 1.88153e+02 2.78988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32770e+04 -2.24606e+03 -1.48604e+05 5.88408e+02 -1.35142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49321e+04 -8.02099e+04 8.14082e+05 3.02427e+02 1.97626e+02 Constr. rmsd 3.34179e-06 DD step 28234999 vol min/aver 0.371 load imb.: force 7.1% pme mesh/force 1.229 Step Time 28235000 56470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42209e+03 2.42965e+04 1.68990e+04 1.51296e+02 2.67394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36862e+04 -2.43349e+03 -1.47955e+05 5.58939e+02 -1.35072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44185e+04 -8.06540e+04 8.13909e+05 2.99599e+02 -5.83902e+02 Constr. rmsd 3.06228e-06 DD step 28239999 vol min/aver 0.336 load imb.: force 6.5% pme mesh/force 1.177 Step Time 28240000 56480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14742e+03 2.40852e+04 1.70088e+04 1.75739e+02 2.79446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38795e+04 -1.92496e+03 -1.48673e+05 5.72681e+02 -1.35693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48515e+04 -8.08416e+04 8.14254e+05 3.01983e+02 2.35291e+02 Constr. rmsd 3.17468e-06 DD step 28244999 vol min/aver 0.322 load imb.: force 5.9% pme mesh/force 1.183 Step Time 28245000 56490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45077e+03 2.37456e+04 1.68339e+04 1.58324e+02 2.76847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38689e+04 -2.85745e+03 -1.47677e+05 6.24096e+02 -1.35822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46987e+04 -8.11236e+04 8.14663e+05 3.01142e+02 1.23519e+01 Constr. rmsd 3.07803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28249999 vol min/aver 0.307! load imb.: force 4.6% pme mesh/force 1.219 Step Time 28250000 56500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54883e+03 2.38224e+04 1.68189e+04 1.66951e+02 2.79568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38161e+04 -2.73540e+03 -1.47917e+05 5.66994e+02 -1.35748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51360e+04 -8.06124e+04 8.14675e+05 3.03549e+02 -2.60391e+02 Constr. rmsd 3.18224e-06 DD step 28254999 vol min/aver 0.352 load imb.: force 6.0% pme mesh/force 1.212 Step Time 28255000 56510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52956e+03 2.38400e+04 1.70279e+04 1.65152e+02 2.75769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39374e+04 -2.65998e+03 -1.47451e+05 5.69706e+02 -1.35158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48766e+04 -8.02817e+04 8.14876e+05 3.02121e+02 -4.38393e+02 Constr. rmsd 3.26265e-06 DD step 28259999 vol min/aver 0.325 load imb.: force 7.0% pme mesh/force 1.181 Step Time 28260000 56520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40037e+03 2.39110e+04 1.68863e+04 1.66109e+02 2.93659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34682e+04 -2.26667e+03 -1.49333e+05 5.48479e+02 -1.36219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53379e+04 -8.08812e+04 8.15228e+05 3.04661e+02 4.28877e+01 Constr. rmsd 3.31086e-06 DD step 28264999 vol min/aver 0.359 load imb.: force 8.0% pme mesh/force 1.234 Step Time 28265000 56530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12410e+03 2.37889e+04 1.70312e+04 1.41752e+02 2.86523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36106e+04 -2.79901e+03 -1.49160e+05 5.83875e+02 -1.37035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47538e+04 -8.22808e+04 8.15385e+05 3.01445e+02 -4.45830e+02 Constr. rmsd 3.20544e-06 DD step 28269999 vol min/aver 0.340 load imb.: force 6.5% pme mesh/force 1.220 Step Time 28270000 56540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41869e+03 2.39877e+04 1.69964e+04 2.16145e+02 2.75841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37225e+04 -2.41678e+03 -1.48077e+05 5.38054e+02 -1.35301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58762e+04 -7.94249e+04 8.15481e+05 3.07625e+02 1.30775e+02 Constr. rmsd 3.22145e-06 DD step 28274999 vol min/aver 0.322 load imb.: force 11.2% pme mesh/force 1.189 Step Time 28275000 56550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42188e+03 2.42180e+04 1.68079e+04 1.81608e+02 2.79797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38861e+04 -3.19785e+03 -1.47154e+05 5.71481e+02 -1.35239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52425e+04 -7.99966e+04 8.15663e+05 3.04135e+02 -1.44965e+02 Constr. rmsd 3.14774e-06 DD step 28279999 vol min/aver 0.354 load imb.: force 5.5% pme mesh/force 1.225 Step Time 28280000 56560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41206e+03 2.40257e+04 1.71111e+04 1.81920e+02 2.89943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39865e+04 -2.35475e+03 -1.47532e+05 5.62591e+02 -1.34681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50000e+04 -7.96809e+04 8.15802e+05 3.02800e+02 1.52141e+02 Constr. rmsd 3.13487e-06 DD step 28284999 vol min/aver 0.369 load imb.: force 4.5% pme mesh/force 1.247 Step Time 28285000 56570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33635e+03 2.37633e+04 1.68867e+04 1.97643e+02 2.72731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40095e+04 -2.12268e+03 -1.48420e+05 5.45412e+02 -1.36096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51732e+04 -8.09226e+04 8.15628e+05 3.03754e+02 -2.83485e+00 Constr. rmsd 3.29990e-06 DD step 28289999 vol min/aver 0.360 load imb.: force 5.9% pme mesh/force 1.244 Step Time 28290000 56580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53676e+03 2.41917e+04 1.69128e+04 1.66485e+02 2.79056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33702e+04 -2.29362e+03 -1.48384e+05 6.23078e+02 -1.34826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53036e+04 -7.95225e+04 8.16028e+05 3.04472e+02 7.56105e+01 Constr. rmsd 3.36918e-06 DD step 28294999 vol min/aver 0.346 load imb.: force 8.2% pme mesh/force 1.244 Step Time 28295000 56590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28655e+03 2.40512e+04 1.68778e+04 1.31036e+02 2.80949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34112e+04 -2.58399e+03 -1.48995e+05 5.67077e+02 -1.36267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41296e+04 -8.21375e+04 8.16387e+05 2.98008e+02 3.63983e+02 Constr. rmsd 3.07980e-06 DD step 28299999 vol min/aver 0.361 load imb.: force 5.7% pme mesh/force 1.216 Step Time 28300000 56600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19113e+03 2.36377e+04 1.67857e+04 1.45102e+02 2.82408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33891e+04 -2.59480e+03 -1.49323e+05 5.51277e+02 -1.37172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52129e+04 -8.19595e+04 8.16550e+05 3.03973e+02 -3.15452e+02 Constr. rmsd 3.37232e-06 DD step 28304999 vol min/aver 0.331 load imb.: force 5.4% pme mesh/force 1.213 Step Time 28305000 56610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42741e+03 2.40435e+04 1.68255e+04 1.60500e+02 2.75905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32352e+04 -2.11091e+03 -1.49309e+05 5.89082e+02 -1.35850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52833e+04 -8.05669e+04 8.16683e+05 3.04360e+02 1.19905e+01 Constr. rmsd 3.11878e-06 DD step 28309999 vol min/aver 0.309 load imb.: force 7.6% pme mesh/force 1.169 Step Time 28310000 56620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42171e+03 2.40670e+04 1.70144e+04 1.67313e+02 2.80139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34029e+04 -2.11968e+03 -1.49289e+05 5.87908e+02 -1.35752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45688e+04 -8.11831e+04 8.16878e+05 3.00426e+02 1.53637e+02 Constr. rmsd 3.29053e-06 DD step 28314999 vol min/aver 0.333 load imb.: force 5.5% pme mesh/force 1.227 Step Time 28315000 56630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32823e+03 2.40024e+04 1.69303e+04 1.69344e+02 2.77732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39258e+04 -2.50555e+03 -1.48214e+05 5.85273e+02 -1.35853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54108e+04 -8.04421e+04 8.16955e+05 3.05062e+02 1.13457e+02 Constr. rmsd 3.36111e-06 DD step 28319999 vol min/aver 0.378 load imb.: force 4.3% pme mesh/force 1.228 Step Time 28320000 56640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35921e+03 2.41088e+04 1.68607e+04 2.07091e+02 2.91988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34147e+04 -2.53921e+03 -1.48393e+05 5.83192e+02 -1.35308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44622e+04 -8.08461e+04 8.17169e+05 2.99840e+02 1.23345e+02 Constr. rmsd 3.17973e-06 DD step 28324999 vol min/aver 0.392 load imb.: force 5.2% pme mesh/force 1.192 Step Time 28325000 56650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28376e+03 2.36741e+04 1.68579e+04 1.83301e+02 2.75687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30190e+04 -2.43030e+03 -1.49758e+05 5.78558e+02 -1.36873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43847e+04 -8.24885e+04 8.17150e+05 2.99413e+02 -5.39374e+02 Constr. rmsd 3.19078e-06 DD step 28329999 vol min/aver 0.367 load imb.: force 8.6% pme mesh/force 1.189 Step Time 28330000 56660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37060e+03 2.37222e+04 1.66711e+04 2.05792e+02 2.87363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33331e+04 -3.03381e+03 -1.47712e+05 5.54625e+02 -1.35680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45835e+04 -8.10969e+04 8.17386e+05 3.00508e+02 -1.80349e+02 Constr. rmsd 3.17129e-06 DD step 28334999 vol min/aver 0.391 load imb.: force 6.7% pme mesh/force 1.190 Step Time 28335000 56670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34599e+03 2.42671e+04 1.67213e+04 1.64038e+02 2.72298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35938e+04 -2.85180e+03 -1.47468e+05 5.68288e+02 -1.35124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53221e+04 -7.98019e+04 8.17387e+05 3.04574e+02 -1.13227e+02 Constr. rmsd 3.08587e-06 DD step 28339999 vol min/aver 0.347 load imb.: force 6.6% pme mesh/force 1.218 Step Time 28340000 56680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27776e+03 2.41454e+04 1.68260e+04 1.66868e+02 2.81407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34255e+04 -2.67439e+03 -1.48214e+05 5.79449e+02 -1.35504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48663e+04 -8.06381e+04 8.17519e+05 3.02064e+02 -1.10165e+02 Constr. rmsd 3.26102e-06 DD step 28344999 vol min/aver 0.345 load imb.: force 6.1% pme mesh/force 1.220 Step Time 28345000 56690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19434e+03 2.42563e+04 1.69618e+04 1.74540e+02 2.79842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34615e+04 -2.98729e+03 -1.47747e+05 6.18694e+02 -1.35191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52643e+04 -7.99271e+04 8.17716e+05 3.04256e+02 -1.74422e+02 Constr. rmsd 3.31460e-06 DD step 28349999 vol min/aver 0.334 load imb.: force 6.5% pme mesh/force 1.200 Step Time 28350000 56700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55753e+03 2.37114e+04 1.69995e+04 1.44040e+02 2.94268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37284e+04 -2.08482e+03 -1.48424e+05 6.00248e+02 -1.35282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50324e+04 -8.02496e+04 8.17960e+05 3.02979e+02 1.48261e+02 Constr. rmsd 3.29226e-06 DD step 28354999 vol min/aver 0.424 load imb.: force 7.0% pme mesh/force 1.226 Step Time 28355000 56710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43828e+03 2.39838e+04 1.68939e+04 1.81652e+02 2.83636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36063e+04 -2.51317e+03 -1.47142e+05 5.87539e+02 -1.34340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51844e+04 -7.91558e+04 8.18083e+05 3.03816e+02 -2.01558e+02 Constr. rmsd 3.20422e-06 DD step 28359999 vol min/aver 0.450 load imb.: force 11.0% pme mesh/force 1.184 Step Time 28360000 56720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58867e+03 2.34774e+04 1.67391e+04 1.58210e+02 2.72978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36706e+04 -3.04690e+03 -1.47963e+05 5.93286e+02 -1.36394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52933e+04 -8.11007e+04 8.18300e+05 3.04415e+02 -3.20739e+02 Constr. rmsd 3.20571e-06 DD step 28364999 vol min/aver 0.329 load imb.: force 3.6% pme mesh/force 1.227 Step Time 28365000 56730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38054e+03 2.39721e+04 1.69433e+04 1.78306e+02 2.91481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34712e+04 -2.41007e+03 -1.48671e+05 5.75777e+02 -1.35587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52521e+04 -8.03351e+04 8.18550e+05 3.04188e+02 5.00906e+02 Constr. rmsd 3.29384e-06 DD step 28369999 vol min/aver 0.317 load imb.: force 5.5% pme mesh/force 1.219 Step Time 28370000 56740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43982e+03 2.37447e+04 1.69124e+04 1.83257e+02 2.85898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34196e+04 -2.33799e+03 -1.48970e+05 6.15585e+02 -1.35973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52154e+04 -8.07576e+04 8.18637e+05 3.03986e+02 -2.68334e+02 Constr. rmsd 3.02826e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28374999 vol min/aver 0.293! load imb.: force 5.9% pme mesh/force 1.238 Step Time 28375000 56750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25304e+03 2.46290e+04 1.70440e+04 1.62976e+02 2.82337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37591e+04 -1.85733e+03 -1.48398e+05 5.96366e+02 -1.34506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52825e+04 -7.92232e+04 8.18362e+05 3.04356e+02 -3.62779e+02 Constr. rmsd 3.20089e-06 DD step 28379999 vol min/aver 0.351 load imb.: force 6.2% pme mesh/force 1.230 Step Time 28380000 56760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65668e+03 2.45972e+04 1.70714e+04 1.90551e+02 2.73185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36468e+04 -3.31858e+03 -1.47332e+05 5.54340e+02 -1.34495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47223e+04 -7.97727e+04 8.18960e+05 3.01272e+02 -5.00403e+02 Constr. rmsd 3.14606e-06 DD step 28384999 vol min/aver 0.328 load imb.: force 7.7% pme mesh/force 1.189 Step Time 28385000 56770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29025e+03 2.34265e+04 1.68652e+04 2.00170e+02 2.81600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35450e+04 -1.67880e+03 -1.49816e+05 5.70460e+02 -1.36871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47008e+04 -8.21698e+04 8.18973e+05 3.01153e+02 -1.37347e+02 Constr. rmsd 3.19785e-06 DD step 28389999 vol min/aver 0.327 load imb.: force 12.8% pme mesh/force 1.239 Step Time 28390000 56780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29824e+03 2.39757e+04 1.69183e+04 1.66076e+02 2.90037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38767e+04 -2.06417e+03 -1.49292e+05 5.65302e+02 -1.36409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49320e+04 -8.14766e+04 8.19227e+05 3.02426e+02 2.39453e+02 Constr. rmsd 3.19548e-06 DD step 28394999 vol min/aver 0.316 load imb.: force 9.0% pme mesh/force 1.189 Step Time 28395000 56790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42907e+03 2.35531e+04 1.69875e+04 1.47380e+02 2.91472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36372e+04 -2.92540e+03 -1.47976e+05 5.54522e+02 -1.35952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55650e+04 -8.03869e+04 8.19488e+05 3.05911e+02 3.42427e+02 Constr. rmsd 3.36718e-06 DD step 28399999 vol min/aver 0.308 load imb.: force 13.4% pme mesh/force 1.247 Step Time 28400000 56800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28524e+03 2.40031e+04 1.67746e+04 1.63861e+02 2.84372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32858e+04 -2.38823e+03 -1.48611e+05 5.43743e+02 -1.35671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52932e+04 -8.03778e+04 8.19699e+05 3.04414e+02 1.52701e+02 Constr. rmsd 3.18079e-06 DD step 28404999 vol min/aver 0.316 load imb.: force 6.8% pme mesh/force 1.245 Step Time 28405000 56810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40125e+03 2.34846e+04 1.68040e+04 1.82241e+02 2.85963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32387e+04 -2.23173e+03 -1.48882e+05 5.66106e+02 -1.36055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46218e+04 -8.14328e+04 8.19855e+05 3.00718e+02 9.09743e+00 Constr. rmsd 3.15501e-06 DD step 28409999 vol min/aver 0.315 load imb.: force 7.7% pme mesh/force 1.207 Step Time 28410000 56820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33629e+03 2.35309e+04 1.70247e+04 1.55306e+02 2.87645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35004e+04 -2.05256e+03 -1.49337e+05 5.83467e+02 -1.36382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48840e+04 -8.14984e+04 8.19946e+05 3.02162e+02 3.05535e+02 Constr. rmsd 3.16917e-06 DD step 28414999 vol min/aver 0.300 load imb.: force 6.5% pme mesh/force 1.194 Step Time 28415000 56830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48166e+03 2.41755e+04 1.68650e+04 2.59658e+02 2.91522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35313e+04 -1.85959e+03 -1.48652e+05 5.62450e+02 -1.34783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49052e+04 -7.98783e+04 8.19865e+05 3.02278e+02 2.92048e+02 Constr. rmsd 3.10226e-06 DD step 28419999 vol min/aver 0.314 load imb.: force 7.7% pme mesh/force 1.214 Step Time 28420000 56840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34703e+03 2.41998e+04 1.67462e+04 1.62693e+02 2.74528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32851e+04 -2.09137e+03 -1.48918e+05 5.86301e+02 -1.35507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57876e+04 -7.97198e+04 8.20413e+05 3.07137e+02 1.76114e+02 Constr. rmsd 3.03802e-06 DD step 28424999 vol min/aver 0.358 load imb.: force 5.7% pme mesh/force 1.209 Step Time 28425000 56850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33578e+03 2.41621e+04 1.70084e+04 1.75198e+02 2.77244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38589e+04 -2.65230e+03 -1.48172e+05 5.62452e+02 -1.35667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49176e+04 -8.07495e+04 8.20239e+05 3.02347e+02 -3.95528e+02 Constr. rmsd 3.05996e-06 DD step 28429999 vol min/aver 0.343 load imb.: force 6.3% pme mesh/force 1.243 Step Time 28430000 56860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18261e+03 2.40197e+04 1.69996e+04 1.95494e+02 2.78311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35547e+04 -2.16423e+03 -1.48513e+05 5.82075e+02 -1.35469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53084e+04 -8.01608e+04 8.20355e+05 3.04498e+02 2.10791e+02 Constr. rmsd 3.18502e-06 DD step 28434999 vol min/aver 0.371 load imb.: force 5.8% pme mesh/force 1.242 Step Time 28435000 56870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44810e+03 2.38243e+04 1.68539e+04 1.64562e+02 2.80762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33756e+04 -3.20138e+03 -1.47427e+05 6.22828e+02 -1.35283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54161e+04 -7.98667e+04 8.20619e+05 3.05091e+02 -5.26708e+02 Constr. rmsd 3.33977e-06 DD step 28439999 vol min/aver 0.355 load imb.: force 6.3% pme mesh/force 1.200 Step Time 28440000 56880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33605e+03 2.41543e+04 1.69465e+04 2.27120e+02 2.80046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35079e+04 -2.21040e+03 -1.48352e+05 5.90235e+02 -1.35016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54444e+04 -7.95712e+04 8.20697e+05 3.05247e+02 -1.19699e+02 Constr. rmsd 3.25465e-06 DD step 28444999 vol min/aver 0.353 load imb.: force 4.8% pme mesh/force 1.180 Step Time 28445000 56890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54546e+03 2.38078e+04 1.70050e+04 1.77757e+02 2.80388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32707e+04 -2.85766e+03 -1.48889e+05 5.78644e+02 -1.36099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51999e+04 -8.08992e+04 8.21177e+05 3.03901e+02 1.38604e+02 Constr. rmsd 3.22491e-06 DD step 28449999 vol min/aver 0.355 load imb.: force 8.4% pme mesh/force 1.163 Step Time 28450000 56900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31563e+03 2.40476e+04 1.68375e+04 1.68602e+02 2.76532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35289e+04 -1.80141e+03 -1.49459e+05 5.57675e+02 -1.36097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45716e+04 -8.15250e+04 8.21009e+05 3.00442e+02 -2.83254e+02 Constr. rmsd 3.12740e-06 DD step 28454999 vol min/aver 0.392 load imb.: force 6.9% pme mesh/force 1.197 Step Time 28455000 56910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29546e+03 2.39635e+04 1.68132e+04 1.87200e+02 2.91697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36659e+04 -1.85825e+03 -1.48443e+05 5.72553e+02 -1.35219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57106e+04 -7.95081e+04 8.21260e+05 3.06713e+02 4.01525e+02 Constr. rmsd 3.17251e-06 DD step 28459999 vol min/aver 0.337 load imb.: force 5.8% pme mesh/force 1.229 Step Time 28460000 56920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24006e+03 2.39196e+04 1.68796e+04 1.60971e+02 2.85863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37021e+04 -2.26186e+03 -1.48479e+05 5.89337e+02 -1.35794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42942e+04 -8.15002e+04 8.21472e+05 2.98915e+02 -3.09165e+02 Constr. rmsd 3.08275e-06 DD step 28464999 vol min/aver 0.353 load imb.: force 5.9% pme mesh/force 1.216 Step Time 28465000 56930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35357e+03 2.37014e+04 1.68437e+04 1.75595e+02 2.89205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36228e+04 -2.27252e+03 -1.48636e+05 6.01909e+02 -1.35963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47718e+04 -8.11911e+04 8.21444e+05 3.01544e+02 2.17113e+02 Constr. rmsd 3.28498e-06 DD step 28469999 vol min/aver 0.315 load imb.: force 5.7% pme mesh/force 1.209 Step Time 28470000 56940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33053e+03 2.41062e+04 1.68266e+04 1.83621e+02 2.78700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35804e+04 -2.81430e+03 -1.47872e+05 5.80860e+02 -1.35452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49063e+04 -8.05453e+04 8.21652e+05 3.02285e+02 2.39717e+02 Constr. rmsd 3.13069e-06 DD step 28474999 vol min/aver 0.404 load imb.: force 6.3% pme mesh/force 1.189 Step Time 28475000 56950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38871e+03 2.41460e+04 1.67174e+04 1.75183e+02 2.88688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31884e+04 -1.83860e+03 -1.48326e+05 5.74096e+02 -1.34465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47507e+04 -7.97141e+04 8.21884e+05 3.01428e+02 6.03242e+02 Constr. rmsd 3.12734e-06 DD step 28479999 vol min/aver 0.410 load imb.: force 8.7% pme mesh/force 1.211 Step Time 28480000 56960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32197e+03 2.36445e+04 1.67962e+04 1.46734e+02 2.90401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38277e+04 -2.11790e+03 -1.48768e+05 5.69177e+02 -1.36331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48620e+04 -8.14686e+04 8.21873e+05 3.02041e+02 2.85493e+02 Constr. rmsd 3.28939e-06 DD step 28484999 vol min/aver 0.364 load imb.: force 5.7% pme mesh/force 1.228 Step Time 28485000 56970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25115e+03 2.37802e+04 1.68200e+04 1.85474e+02 2.80141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37920e+04 -2.46296e+03 -1.49208e+05 5.84776e+02 -1.37040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45669e+04 -8.24729e+04 8.22203e+05 3.00416e+02 -2.22793e+02 Constr. rmsd 3.25454e-06 DD step 28489999 vol min/aver 0.300 load imb.: force 7.8% pme mesh/force 1.175 Step Time 28490000 56980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39852e+03 2.38076e+04 1.68639e+04 1.97551e+02 2.87812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36249e+04 -1.95083e+03 -1.49158e+05 5.68862e+02 -1.36020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47665e+04 -8.12530e+04 8.22377e+05 3.01515e+02 7.79114e+02 Constr. rmsd 3.16400e-06 DD step 28494999 vol min/aver 0.310 load imb.: force 7.9% pme mesh/force 1.222 Step Time 28495000 56990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21877e+03 2.37637e+04 1.70002e+04 1.74558e+02 2.88221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35567e+04 -1.52376e+03 -1.49185e+05 5.77125e+02 -1.35649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50647e+04 -8.05839e+04 8.22459e+05 3.03157e+02 4.39125e+02 Constr. rmsd 3.21833e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28499999 vol min/aver 0.300! load imb.: force 8.8% pme mesh/force 1.222 Step Time 28500000 57000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43351e+03 2.40231e+04 1.71112e+04 1.90474e+02 2.88821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34551e+04 -1.92949e+03 -1.49025e+05 5.80957e+02 -1.35182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55199e+04 -7.96621e+04 8.22684e+05 3.05663e+02 7.41914e+02 Constr. rmsd 3.15718e-06 DD step 28504999 vol min/aver 0.314 load imb.: force 6.1% pme mesh/force 1.214 Step Time 28505000 57010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28937e+03 2.37375e+04 1.70085e+04 1.83329e+02 2.82788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34789e+04 -2.41837e+03 -1.48387e+05 5.94089e+02 -1.35643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46154e+04 -8.10278e+04 8.22671e+05 3.00683e+02 -9.67031e+01 Constr. rmsd 3.24253e-06 DD step 28509999 vol min/aver 0.339 load imb.: force 5.9% pme mesh/force 1.197 Step Time 28510000 57020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32463e+03 2.43236e+04 1.70761e+04 1.61753e+02 2.82446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33105e+04 -2.91215e+03 -1.47968e+05 5.63497e+02 -1.34917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54003e+04 -7.95164e+04 8.22923e+05 3.05005e+02 -1.70446e+02 Constr. rmsd 3.15249e-06 DD step 28514999 vol min/aver 0.334 load imb.: force 5.9% pme mesh/force 1.216 Step Time 28515000 57030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41772e+03 2.39930e+04 1.68897e+04 1.96835e+02 2.84483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38162e+04 -1.96693e+03 -1.48572e+05 5.56025e+02 -1.35457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52499e+04 -8.02069e+04 8.23163e+05 3.04177e+02 5.89391e+02 Constr. rmsd 3.30372e-06 DD step 28519999 vol min/aver 0.388 load imb.: force 7.3% pme mesh/force 1.221 Step Time 28520000 57040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32340e+03 2.39779e+04 1.69895e+04 1.38220e+02 2.82919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29832e+04 -2.21303e+03 -1.48889e+05 5.70910e+02 -1.35256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45757e+04 -8.06807e+04 8.23378e+05 3.00464e+02 -2.00134e+02 Constr. rmsd 3.11229e-06 DD step 28524999 vol min/aver 0.383 load imb.: force 7.5% pme mesh/force 1.194 Step Time 28525000 57050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51587e+03 2.43891e+04 1.68421e+04 2.03652e+02 2.87164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32310e+04 -2.55121e+03 -1.48115e+05 6.08617e+02 -1.34467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54248e+04 -7.90417e+04 8.23556e+05 3.05139e+02 4.18794e+02 Constr. rmsd 3.11521e-06 DD step 28529999 vol min/aver 0.348 load imb.: force 6.8% pme mesh/force 1.196 Step Time 28530000 57060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39205e+03 2.40250e+04 1.68476e+04 1.59659e+02 2.82604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34524e+04 -2.24498e+03 -1.48282e+05 5.97849e+02 -1.35131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57457e+04 -7.93857e+04 8.23558e+05 3.06906e+02 4.57356e+01 Constr. rmsd 3.49932e-06 DD step 28534999 vol min/aver 0.431 load imb.: force 8.8% pme mesh/force 1.189 Step Time 28535000 57070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39842e+03 2.37960e+04 1.67590e+04 1.58406e+02 2.74808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30793e+04 -2.09418e+03 -1.49487e+05 5.46922e+02 -1.36254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51288e+04 -8.11250e+04 8.23552e+05 3.03510e+02 5.75318e+01 Constr. rmsd 3.23301e-06 DD step 28539999 vol min/aver 0.445 load imb.: force 4.7% pme mesh/force 1.220 Step Time 28540000 57080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42807e+03 2.42373e+04 1.68903e+04 1.91322e+02 2.86876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31790e+04 -1.99576e+03 -1.49242e+05 5.55721e+02 -1.35245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56008e+04 -7.96445e+04 8.24015e+05 3.06108e+02 3.67236e+02 Constr. rmsd 3.27112e-06 DD step 28544999 vol min/aver 0.445 load imb.: force 9.8% pme mesh/force 1.211 Step Time 28545000 57090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28553e+03 2.38429e+04 1.69701e+04 1.48740e+02 2.83681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32133e+04 -1.94131e+03 -1.49266e+05 6.35730e+02 -1.35701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47955e+04 -8.09057e+04 8.24056e+05 3.01675e+02 2.02638e+02 Constr. rmsd 3.16930e-06 DD step 28549999 vol min/aver 0.417 load imb.: force 6.1% pme mesh/force 1.186 Step Time 28550000 57100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24768e+03 2.36258e+04 1.67972e+04 1.82144e+02 2.74910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30763e+04 -1.89679e+03 -1.49940e+05 5.75374e+02 -1.36736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46611e+04 -8.20751e+04 8.24385e+05 3.00934e+02 3.43356e+02 Constr. rmsd 3.32225e-06 DD step 28554999 vol min/aver 0.395 load imb.: force 5.5% pme mesh/force 1.212 Step Time 28555000 57110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31058e+03 2.39807e+04 1.71164e+04 1.77022e+02 2.86661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31313e+04 -1.66287e+03 -1.49867e+05 6.08402e+02 -1.35602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55393e+04 -8.00625e+04 8.24422e+05 3.05770e+02 -1.22996e+02 Constr. rmsd 3.24354e-06 DD step 28559999 vol min/aver 0.345 load imb.: force 6.1% pme mesh/force 1.164 Step Time 28560000 57120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42051e+03 2.39483e+04 1.69020e+04 1.85395e+02 2.86197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34589e+04 -1.92489e+03 -1.49112e+05 5.49584e+02 -1.35628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46787e+04 -8.09492e+04 8.24602e+05 3.01031e+02 2.60383e+02 Constr. rmsd 3.23596e-06 DD step 28564999 vol min/aver 0.332 load imb.: force 6.9% pme mesh/force 1.172 Step Time 28565000 57130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35116e+03 2.39605e+04 1.69908e+04 1.38868e+02 2.83504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31555e+04 -2.59248e+03 -1.48521e+05 5.99114e+02 -1.35393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51869e+04 -8.02062e+04 8.24730e+05 3.03829e+02 6.40295e+01 Constr. rmsd 3.27359e-06 DD step 28569999 vol min/aver 0.321 load imb.: force 6.1% pme mesh/force 1.230 Step Time 28570000 57140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17371e+03 2.32752e+04 1.68494e+04 1.74385e+02 2.86211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28970e+04 -2.29523e+03 -1.49598e+05 5.79129e+02 -1.36876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47752e+04 -8.21012e+04 8.24907e+05 3.01563e+02 1.79429e+02 Constr. rmsd 3.19406e-06 DD step 28574999 vol min/aver 0.367 load imb.: force 6.1% pme mesh/force 1.190 Step Time 28575000 57150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27147e+03 2.39010e+04 1.69007e+04 2.03982e+02 2.87774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31295e+04 -1.70896e+03 -1.49729e+05 5.78860e+02 -1.35833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45609e+04 -8.12725e+04 8.25043e+05 3.00383e+02 7.74554e+01 Constr. rmsd 3.17995e-06 DD step 28579999 vol min/aver 0.426 load imb.: force 5.2% pme mesh/force 1.158 Step Time 28580000 57160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50160e+03 2.42019e+04 1.69318e+04 1.42425e+02 2.84534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33666e+04 -2.24689e+03 -1.49070e+05 6.10506e+02 -1.35450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51721e+04 -8.02774e+04 8.25049e+05 3.03748e+02 -1.21649e+02 Constr. rmsd 3.25406e-06 DD step 28584999 vol min/aver 0.461 load imb.: force 5.8% pme mesh/force 1.198 Step Time 28585000 57170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28680e+03 2.38680e+04 1.71803e+04 1.63648e+02 2.90178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34229e+04 -1.97399e+03 -1.48525e+05 5.84926e+02 -1.34936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51732e+04 -7.97630e+04 8.25136e+05 3.03754e+02 1.19531e+02 Constr. rmsd 3.17947e-06 DD step 28589999 vol min/aver 0.493 load imb.: force 5.7% pme mesh/force 1.216 Step Time 28590000 57180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21732e+03 2.37851e+04 1.68627e+04 1.73656e+02 2.86729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35167e+04 -2.78061e+03 -1.47882e+05 5.69922e+02 -1.35703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54437e+04 -8.02591e+04 8.25460e+05 3.05243e+02 -5.26533e+02 Constr. rmsd 3.11363e-06 DD step 28594999 vol min/aver 0.357 load imb.: force 9.2% pme mesh/force 1.219 Step Time 28595000 57190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39853e+03 2.42389e+04 1.68360e+04 2.03012e+02 2.77450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35234e+04 -2.45421e+03 -1.48245e+05 5.93692e+02 -1.35178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44422e+04 -8.07362e+04 8.25558e+05 2.99730e+02 -2.02022e+01 Constr. rmsd 3.14602e-06 DD step 28599999 vol min/aver 0.439 load imb.: force 7.3% pme mesh/force 1.204 Step Time 28600000 57200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39783e+03 2.38692e+04 1.68659e+04 1.44550e+02 2.79662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34520e+04 -1.95023e+03 -1.49173e+05 5.87115e+02 -1.35914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48327e+04 -8.10813e+04 8.25613e+05 3.01880e+02 2.43851e+02 Constr. rmsd 3.13851e-06 DD step 28604999 vol min/aver 0.409 load imb.: force 6.9% pme mesh/force 1.229 Step Time 28605000 57210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38229e+03 2.37340e+04 1.70274e+04 1.95994e+02 2.82140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32269e+04 -2.24740e+03 -1.48195e+05 5.96240e+02 -1.34912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50047e+04 -7.99077e+04 8.25633e+05 3.02827e+02 -1.90396e+02 Constr. rmsd 3.27297e-06 DD step 28609999 vol min/aver 0.402 load imb.: force 5.4% pme mesh/force 1.206 Step Time 28610000 57220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41791e+03 2.41556e+04 1.68601e+04 1.70706e+02 2.79322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32674e+04 -1.37165e+03 -1.49403e+05 5.79633e+02 -1.35065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48715e+04 -8.01934e+04 8.26213e+05 3.02093e+02 3.78135e+02 Constr. rmsd 3.04060e-06 DD step 28614999 vol min/aver 0.317 load imb.: force 5.2% pme mesh/force 1.221 Step Time 28615000 57230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34146e+03 2.41976e+04 1.70906e+04 1.90738e+02 2.76223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37100e+04 -2.73185e+03 -1.47946e+05 5.75651e+02 -1.35230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52205e+04 -8.00090e+04 8.26344e+05 3.04015e+02 1.83480e+02 Constr. rmsd 3.11636e-06 DD step 28619999 vol min/aver 0.315 load imb.: force 5.9% pme mesh/force 1.224 Step Time 28620000 57240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38313e+03 2.42805e+04 1.69797e+04 1.84875e+02 2.86787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37359e+04 -2.41677e+03 -1.47055e+05 5.67783e+02 -1.33944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58147e+04 -7.81296e+04 8.26583e+05 3.07286e+02 6.20524e-01 Constr. rmsd 3.19691e-06 DD step 28624999 vol min/aver 0.323 load imb.: force 6.8% pme mesh/force 1.242 Step Time 28625000 57250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28655e+03 2.36953e+04 1.68629e+04 1.79190e+02 2.78186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36075e+04 -1.82125e+03 -1.48750e+05 5.56268e+02 -1.35817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50012e+04 -8.08155e+04 8.26446e+05 3.02807e+02 -1.10779e+02 Constr. rmsd 3.00612e-06 DD step 28629999 vol min/aver 0.342 load imb.: force 6.6% pme mesh/force 1.237 Step Time 28630000 57260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28863e+03 2.40440e+04 1.70669e+04 1.72162e+02 2.79108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37257e+04 -2.64700e+03 -1.47938e+05 5.59881e+02 -1.35388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53205e+04 -8.00676e+04 8.26718e+05 3.04565e+02 1.83644e+01 Constr. rmsd 3.17360e-06 DD step 28634999 vol min/aver 0.322 load imb.: force 5.6% pme mesh/force 1.225 Step Time 28635000 57270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40693e+03 2.37685e+04 1.70625e+04 1.80346e+02 2.87330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36992e+04 -1.88075e+03 -1.48966e+05 5.70432e+02 -1.35684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47803e+04 -8.09041e+04 8.26871e+05 3.01591e+02 3.38005e+02 Constr. rmsd 3.10150e-06 DD step 28639999 vol min/aver 0.350 load imb.: force 6.7% pme mesh/force 1.270 Step Time 28640000 57280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26802e+03 2.39355e+04 1.69576e+04 1.48047e+02 2.78336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39066e+04 -2.10315e+03 -1.48529e+05 5.83945e+02 -1.35863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47751e+04 -8.10876e+04 8.27204e+05 3.01562e+02 2.55780e+02 Constr. rmsd 3.14274e-06 DD step 28644999 vol min/aver 0.369 load imb.: force 6.9% pme mesh/force 1.206 Step Time 28645000 57290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45487e+03 2.43566e+04 1.70400e+04 1.68463e+02 2.75634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38724e+04 -2.42445e+03 -1.47915e+05 5.61874e+02 -1.34874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47071e+04 -8.01668e+04 8.27403e+05 3.01188e+02 -1.78994e+02 Constr. rmsd 3.10485e-06 DD step 28649999 vol min/aver 0.327 load imb.: force 7.0% pme mesh/force 1.216 Step Time 28650000 57300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29034e+03 2.40986e+04 1.69415e+04 1.73713e+02 2.79932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39527e+04 -2.72083e+03 -1.47574e+05 5.68834e+02 -1.35376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49046e+04 -8.04709e+04 8.27514e+05 3.02276e+02 5.57133e+02 Constr. rmsd 3.15352e-06 DD step 28654999 vol min/aver 0.308 load imb.: force 4.0% pme mesh/force 1.255 Step Time 28655000 57310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39926e+03 2.40073e+04 1.68943e+04 2.05025e+02 2.72479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37060e+04 -2.72842e+03 -1.48233e+05 5.65164e+02 -1.35871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48422e+04 -8.10291e+04 8.27605e+05 3.01932e+02 -4.17636e+02 Constr. rmsd 3.18396e-06 DD step 28659999 vol min/aver 0.323 load imb.: force 6.4% pme mesh/force 1.196 Step Time 28660000 57320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41280e+03 2.40895e+04 1.66711e+04 2.26813e+02 2.68060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36386e+04 -2.00811e+03 -1.49173e+05 5.72223e+02 -1.36167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42031e+04 -8.19639e+04 8.27735e+05 2.98413e+02 -3.15788e+02 Constr. rmsd 3.09731e-06 DD step 28664999 vol min/aver 0.352 load imb.: force 7.2% pme mesh/force 1.188 Step Time 28665000 57330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40134e+03 2.37520e+04 1.70177e+04 1.72468e+02 2.85739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33364e+04 -2.31751e+03 -1.48881e+05 5.73034e+02 -1.35761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50189e+04 -8.07423e+04 8.27852e+05 3.02904e+02 1.63369e+02 Constr. rmsd 3.05466e-06 DD step 28669999 vol min/aver 0.433 load imb.: force 6.1% pme mesh/force 1.222 Step Time 28670000 57340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35346e+03 2.41053e+04 1.68369e+04 1.97856e+02 2.83705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39337e+04 -1.67553e+03 -1.48353e+05 6.11817e+02 -1.35020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49952e+04 -8.00249e+04 8.28140e+05 3.02774e+02 3.48004e+02 Constr. rmsd 3.05599e-06 DD step 28674999 vol min/aver 0.438 load imb.: force 5.6% pme mesh/force 1.236 Step Time 28675000 57350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33948e+03 2.37375e+04 1.69267e+04 1.72958e+02 2.81376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37391e+04 -2.18184e+03 -1.49537e+05 5.75362e+02 -1.36893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50259e+04 -8.18668e+04 8.28177e+05 3.02943e+02 -6.51775e+01 Constr. rmsd 3.09599e-06 DD step 28679999 vol min/aver 0.332 load imb.: force 6.1% pme mesh/force 1.210 Step Time 28680000 57360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25104e+03 2.39620e+04 1.70466e+04 1.32054e+02 2.85239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39182e+04 -3.19818e+03 -1.47272e+05 6.14504e+02 -1.35530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48551e+04 -8.06750e+04 8.28341e+05 3.02003e+02 -1.31809e+01 Constr. rmsd 3.21906e-06 DD step 28684999 vol min/aver 0.448 load imb.: force 6.9% pme mesh/force 1.225 Step Time 28685000 57370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41713e+03 2.37830e+04 1.70341e+04 1.47052e+02 2.85896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34435e+04 -2.21206e+03 -1.48986e+05 6.07544e+02 -1.35794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42980e+04 -8.14962e+04 8.28573e+05 2.98936e+02 9.02723e+01 Constr. rmsd 3.05242e-06 DD step 28689999 vol min/aver 0.329 load imb.: force 5.6% pme mesh/force 1.230 Step Time 28690000 57380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27657e+03 2.39341e+04 1.70495e+04 1.35733e+02 2.88223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38640e+04 -2.79600e+03 -1.48179e+05 5.64501e+02 -1.35996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51714e+04 -8.08249e+04 8.28797e+05 3.03744e+02 -5.82509e+01 Constr. rmsd 3.17501e-06 DD step 28694999 vol min/aver 0.350 load imb.: force 4.7% pme mesh/force 1.228 Step Time 28695000 57390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36824e+03 2.43452e+04 1.70463e+04 2.23279e+02 2.78526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38615e+04 -2.54282e+03 -1.48197e+05 5.67366e+02 -1.35266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53770e+04 -7.98891e+04 8.29046e+05 3.04876e+02 2.54024e+02 Constr. rmsd 3.08029e-06 DD step 28699999 vol min/aver 0.345 load imb.: force 5.8% pme mesh/force 1.185 Step Time 28700000 57400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33875e+03 2.41464e+04 1.68551e+04 1.67050e+02 2.79947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34291e+04 -2.60082e+03 -1.48364e+05 5.33163e+02 -1.35554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48965e+04 -8.06580e+04 8.29099e+05 3.02231e+02 2.79138e+02 Constr. rmsd 2.97458e-06 DD step 28704999 vol min/aver 0.388 load imb.: force 7.5% pme mesh/force 1.223 Step Time 28705000 57410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32198e+03 2.36484e+04 1.70672e+04 1.73878e+02 2.88478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36648e+04 -2.31016e+03 -1.49141e+05 5.74052e+02 -1.36445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55371e+04 -8.09081e+04 8.29150e+05 3.05758e+02 3.61634e+02 Constr. rmsd 3.32010e-06 DD step 28709999 vol min/aver 0.319 load imb.: force 7.3% pme mesh/force 1.169 Step Time 28710000 57420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37082e+03 2.38095e+04 1.69004e+04 1.72600e+02 2.91640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35132e+04 -2.06336e+03 -1.49434e+05 5.49346e+02 -1.36291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58484e+04 -8.04430e+04 8.29640e+05 3.07471e+02 4.43030e+02 Constr. rmsd 3.20256e-06 DD step 28714999 vol min/aver 0.358 load imb.: force 7.7% pme mesh/force 1.176 Step Time 28715000 57430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51782e+03 2.42273e+04 1.69107e+04 1.68016e+02 2.80079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35994e+04 -2.00600e+03 -1.48559e+05 5.19465e+02 -1.35020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46138e+04 -8.04062e+04 8.29747e+05 3.00674e+02 3.55749e+02 Constr. rmsd 3.26685e-06 DD step 28719999 vol min/aver 0.313 load imb.: force 8.0% pme mesh/force 1.210 Step Time 28720000 57440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39137e+03 2.37315e+04 1.67803e+04 1.80112e+02 2.84840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34417e+04 -2.54610e+03 -1.49203e+05 6.07055e+02 -1.36652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45002e+04 -8.21521e+04 8.29929e+05 3.00049e+02 4.67446e+02 Constr. rmsd 3.10077e-06 DD step 28724999 vol min/aver 0.358 load imb.: force 6.6% pme mesh/force 1.198 Step Time 28725000 57450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47720e+03 2.39795e+04 1.69830e+04 1.93231e+02 2.81480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31186e+04 -2.40322e+03 -1.49135e+05 5.55781e+02 -1.35653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55219e+04 -8.01311e+04 8.30132e+05 3.05674e+02 1.31355e+02 Constr. rmsd 3.10421e-06 DD step 28729999 vol min/aver 0.322 load imb.: force 5.8% pme mesh/force 1.232 Step Time 28730000 57460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28303e+03 2.41269e+04 1.68806e+04 1.73138e+02 2.77170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33820e+04 -2.57801e+03 -1.48502e+05 5.84330e+02 -1.35642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46229e+04 -8.10195e+04 8.29996e+05 3.00724e+02 -2.99598e+02 Constr. rmsd 3.18718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28734999 vol min/aver 0.386! load imb.: force 5.2% pme mesh/force 1.193 Step Time 28735000 57470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44995e+03 2.41296e+04 1.69366e+04 1.67250e+02 2.85911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33271e+04 -1.98336e+03 -1.48336e+05 5.86704e+02 -1.34517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49437e+04 -7.95737e+04 8.30081e+05 3.02491e+02 -1.50427e+02 Constr. rmsd 3.20812e-06 DD step 28739999 vol min/aver 0.331 load imb.: force 7.1% pme mesh/force 1.228 Step Time 28740000 57480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16572e+03 2.39287e+04 1.67219e+04 1.64585e+02 2.82898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31952e+04 -2.15202e+03 -1.49245e+05 5.68654e+02 -1.36213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48866e+04 -8.13267e+04 8.30303e+05 3.02176e+02 2.42707e+02 Constr. rmsd 3.13461e-06 DD step 28744999 vol min/aver 0.334 load imb.: force 6.9% pme mesh/force 1.187 Step Time 28745000 57490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43724e+03 2.40621e+04 1.67321e+04 1.68015e+02 2.88050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35554e+04 -1.95554e+03 -1.49160e+05 5.89974e+02 -1.35801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51226e+04 -8.06781e+04 8.30601e+05 3.03476e+02 -3.55313e+01 Constr. rmsd 3.07984e-06 DD step 28749999 vol min/aver 0.368 load imb.: force 5.2% pme mesh/force 1.224 Step Time 28750000 57500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33331e+03 2.42372e+04 1.66704e+04 1.63939e+02 2.78474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32588e+04 -2.53107e+03 -1.48854e+05 5.65791e+02 -1.35889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47748e+04 -8.11141e+04 8.30698e+05 3.01561e+02 -1.36298e+01 Constr. rmsd 3.28207e-06 DD step 28754999 vol min/aver 0.392 load imb.: force 4.9% pme mesh/force 1.196 Step Time 28755000 57510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42334e+03 2.44123e+04 1.68393e+04 1.75137e+02 2.77222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32651e+04 -2.28336e+03 -1.48557e+05 5.81814e+02 -1.34901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52618e+04 -7.96391e+04 8.30920e+05 3.04242e+02 1.59454e+02 Constr. rmsd 3.16922e-06 DD step 28759999 vol min/aver 0.306 load imb.: force 7.6% pme mesh/force 1.182 Step Time 28760000 57520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30144e+03 2.39215e+04 1.70628e+04 1.58575e+02 2.87001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36205e+04 -3.25745e+03 -1.47471e+05 5.92546e+02 -1.35442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55084e+04 -7.99338e+04 8.30955e+05 3.05600e+02 -4.31105e+02 Constr. rmsd 3.15203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28764999 vol min/aver 0.303! load imb.: force 8.1% pme mesh/force 1.227 Step Time 28765000 57530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35712e+03 2.38782e+04 1.69617e+04 1.84166e+02 2.84573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38002e+04 -2.12142e+03 -1.49477e+05 5.74576e+02 -1.36597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.36390e+04 -8.29583e+04 8.31091e+05 2.95308e+02 -2.10177e+01 Constr. rmsd 2.94314e-06 DD step 28769999 vol min/aver 0.375 load imb.: force 9.3% pme mesh/force 1.224 Step Time 28770000 57540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44108e+03 2.45363e+04 1.70072e+04 1.67208e+02 2.79657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40656e+04 -2.86815e+03 -1.47762e+05 5.85861e+02 -1.35162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47062e+04 -8.04555e+04 8.31342e+05 3.01183e+02 -2.18415e+02 Constr. rmsd 3.09986e-06 DD step 28774999 vol min/aver 0.341 load imb.: force 5.6% pme mesh/force 1.225 Step Time 28775000 57550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52468e+03 2.40956e+04 1.71323e+04 1.85471e+02 2.83691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32328e+04 -1.58053e+03 -1.49502e+05 5.67461e+02 -1.34973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52289e+04 -7.97438e+04 8.31297e+05 3.04061e+02 -2.48298e+02 Constr. rmsd 3.13755e-06 DD step 28779999 vol min/aver 0.334 load imb.: force 8.5% pme mesh/force 1.209 Step Time 28780000 57560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53874e+03 2.38064e+04 1.68494e+04 1.64070e+02 2.76598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33036e+04 -2.09265e+03 -1.49409e+05 5.75460e+02 -1.36106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46672e+04 -8.14384e+04 8.31594e+05 3.00968e+02 -1.89835e+02 Constr. rmsd 3.18933e-06 DD step 28784999 vol min/aver 0.359 load imb.: force 5.1% pme mesh/force 1.175 Step Time 28785000 57570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48292e+03 2.45199e+04 1.68696e+04 1.87454e+02 2.85901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38258e+04 -2.23074e+03 -1.47320e+05 5.74069e+02 -1.33884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53487e+04 -7.85352e+04 8.31661e+05 3.04720e+02 3.64388e+02 Constr. rmsd 3.10159e-06 DD step 28789999 vol min/aver 0.349 load imb.: force 13.1% pme mesh/force 1.196 Step Time 28790000 57580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51592e+03 2.40190e+04 1.67745e+04 1.99867e+02 2.86754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34864e+04 -2.33533e+03 -1.48536e+05 5.95391e+02 -1.35386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51555e+04 -8.02303e+04 8.31886e+05 3.03657e+02 2.51125e+02 Constr. rmsd 3.24257e-06 DD step 28794999 vol min/aver 0.327 load imb.: force 7.3% pme mesh/force 1.210 Step Time 28795000 57590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60353e+03 2.42411e+04 1.69101e+04 2.07073e+02 2.80127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36271e+04 -1.91615e+03 -1.48541e+05 5.91543e+02 -1.34730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45522e+04 -8.01779e+04 8.31990e+05 3.00335e+02 2.43426e+02 Constr. rmsd 3.10655e-06 DD step 28799999 vol min/aver 0.345 load imb.: force 5.4% pme mesh/force 1.219 Step Time 28800000 57600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41872e+03 2.40330e+04 1.70839e+04 1.60814e+02 2.74945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35790e+04 -3.06837e+03 -1.47439e+05 5.79432e+02 -1.35061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51204e+04 -7.99406e+04 8.32151e+05 3.03463e+02 -1.72714e+02 Constr. rmsd 3.07577e-06 DD step 28804999 vol min/aver 0.356 load imb.: force 9.0% pme mesh/force 1.187 Step Time 28805000 57610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42100e+03 2.39953e+04 1.69137e+04 1.96292e+02 2.77076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31498e+04 -1.99540e+03 -1.48881e+05 6.41566e+02 -1.35088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48615e+04 -8.02262e+04 8.32347e+05 3.02038e+02 -3.45282e+02 Constr. rmsd 3.24177e-06 DD step 28809999 vol min/aver 0.349 load imb.: force 5.2% pme mesh/force 1.178 Step Time 28810000 57620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45618e+03 2.40538e+04 1.68951e+04 1.95010e+02 2.87419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29838e+04 -2.33095e+03 -1.48028e+05 5.71239e+02 -1.34298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48938e+04 -7.94039e+04 8.32410e+05 3.02216e+02 -1.96379e+02 Constr. rmsd 3.32054e-06 DD step 28814999 vol min/aver 0.347 load imb.: force 7.4% pme mesh/force 1.170 Step Time 28815000 57630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45861e+03 2.41019e+04 1.68842e+04 1.36189e+02 2.82662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31242e+04 -2.90332e+03 -1.47844e+05 5.91151e+02 -1.34873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48834e+04 -7.99899e+04 8.32736e+05 3.02158e+02 -6.77363e+01 Constr. rmsd 3.16325e-06 DD step 28819999 vol min/aver 0.379 load imb.: force 6.4% pme mesh/force 1.204 Step Time 28820000 57640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26957e+03 2.42649e+04 1.68299e+04 1.76066e+02 2.79731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34352e+04 -2.35884e+03 -1.48481e+05 6.18223e+02 -1.35319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51986e+04 -8.01209e+04 8.32839e+05 3.03894e+02 1.41037e+02 Constr. rmsd 3.20212e-06 DD step 28824999 vol min/aver 0.316 load imb.: force 8.0% pme mesh/force 1.169 Step Time 28825000 57650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31183e+03 2.39768e+04 1.71400e+04 1.75857e+02 2.90051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34219e+04 -2.77565e+03 -1.47705e+05 5.60964e+02 -1.34837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50087e+04 -7.98281e+04 8.33001e+05 3.02848e+02 4.75922e+01 Constr. rmsd 3.16239e-06 DD step 28829999 vol min/aver 0.332 load imb.: force 6.0% pme mesh/force 1.231 Step Time 28830000 57660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44407e+03 2.43628e+04 1.69276e+04 1.38526e+02 2.83034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36475e+04 -1.94772e+03 -1.47949e+05 5.77320e+02 -1.34264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56701e+04 -7.85935e+04 8.32892e+05 3.06490e+02 3.36826e+02 Constr. rmsd 3.26361e-06 DD step 28834999 vol min/aver 0.326 load imb.: force 4.7% pme mesh/force 1.233 Step Time 28835000 57670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50631e+03 2.39088e+04 1.69158e+04 1.56606e+02 2.74239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36648e+04 -2.20816e+03 -1.48391e+05 5.86268e+02 -1.35448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53068e+04 -8.01412e+04 8.33373e+05 3.04490e+02 -8.01453e+01 Constr. rmsd 3.22085e-06 DD step 28839999 vol min/aver 0.347 load imb.: force 6.7% pme mesh/force 1.191 Step Time 28840000 57680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47565e+03 2.37388e+04 1.69079e+04 1.68199e+02 2.81136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34429e+04 -2.61069e+03 -1.48193e+05 6.01269e+02 -1.35543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49110e+04 -8.06322e+04 8.33344e+05 3.02311e+02 9.43276e+00 Constr. rmsd 3.13004e-06 DD step 28844999 vol min/aver 0.356 load imb.: force 7.3% pme mesh/force 1.185 Step Time 28845000 57690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38328e+03 2.41149e+04 1.68967e+04 1.84243e+02 2.82991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34808e+04 -2.72181e+03 -1.48361e+05 5.58631e+02 -1.35596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48418e+04 -8.07545e+04 8.33567e+05 3.01930e+02 7.39294e+01 Constr. rmsd 3.03826e-06 DD step 28849999 vol min/aver 0.357 load imb.: force 7.5% pme mesh/force 1.162 Step Time 28850000 57700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42280e+03 2.39211e+04 1.68286e+04 1.64479e+02 2.92571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37012e+04 -2.32524e+03 -1.48010e+05 5.57971e+02 -1.35216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52187e+04 -7.99973e+04 8.33706e+05 3.04004e+02 5.35359e+02 Constr. rmsd 3.17855e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28854999 vol min/aver 0.308! load imb.: force 10.2% pme mesh/force 1.115 Step Time 28855000 57710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27717e+03 2.43010e+04 1.68470e+04 1.66517e+02 2.78561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35468e+04 -2.28620e+03 -1.48126e+05 5.72745e+02 -1.35009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48287e+04 -8.01800e+04 8.34194e+05 3.01857e+02 4.40340e+02 Constr. rmsd 3.26431e-06 DD step 28859999 vol min/aver 0.305 load imb.: force 7.1% pme mesh/force 1.202 Step Time 28860000 57720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51309e+03 2.43558e+04 1.69395e+04 1.94902e+02 2.79240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36456e+04 -2.27629e+03 -1.47913e+05 5.99420e+02 -1.34440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50452e+04 -7.93948e+04 8.34060e+05 3.03050e+02 -4.30164e+01 Constr. rmsd 3.22937e-06 DD step 28864999 vol min/aver 0.406 load imb.: force 5.2% pme mesh/force 1.202 Step Time 28865000 57730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55944e+03 2.40002e+04 1.67407e+04 1.71071e+02 2.82978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36755e+04 -1.94272e+03 -1.49004e+05 5.47688e+02 -1.35773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44727e+04 -8.13004e+04 8.34311e+05 2.99898e+02 -1.51267e+02 Constr. rmsd 3.07320e-06 DD step 28869999 vol min/aver 0.349 load imb.: force 6.6% pme mesh/force 1.191 Step Time 28870000 57740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22364e+03 2.36854e+04 1.69065e+04 2.01875e+02 2.78024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38485e+04 -2.82860e+03 -1.47712e+05 5.48310e+02 -1.36043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39012e+04 -8.21422e+04 8.34582e+05 2.96751e+02 -4.76900e+02 Constr. rmsd 3.19098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28874999 vol min/aver 0.299! load imb.: force 8.4% pme mesh/force 1.208 Step Time 28875000 57750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59923e+03 2.41983e+04 1.68955e+04 1.73205e+02 2.71984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39686e+04 -2.67717e+03 -1.48108e+05 5.95946e+02 -1.35572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49668e+04 -8.06049e+04 8.34329e+05 3.02618e+02 -5.20819e+02 Constr. rmsd 3.21676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28879999 vol min/aver 0.329! load imb.: force 5.2% pme mesh/force 1.216 Step Time 28880000 57760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42085e+03 2.37825e+04 1.69299e+04 1.62177e+02 2.75258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36830e+04 -2.34030e+03 -1.48557e+05 5.77738e+02 -1.35954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51087e+04 -8.08457e+04 8.34470e+05 3.03399e+02 -4.47904e+02 Constr. rmsd 3.16874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28884999 vol min/aver 0.302! load imb.: force 6.9% pme mesh/force 1.185 Step Time 28885000 57770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29808e+03 2.39129e+04 1.71159e+04 2.00918e+02 2.80085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37913e+04 -2.14001e+03 -1.48992e+05 5.94772e+02 -1.36000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51124e+04 -8.08876e+04 8.34687e+05 3.03419e+02 -2.59769e+02 Constr. rmsd 3.19746e-06 DD step 28889999 vol min/aver 0.308 load imb.: force 6.4% pme mesh/force 1.204 Step Time 28890000 57780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41771e+03 2.42043e+04 1.69170e+04 1.72740e+02 2.77850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38316e+04 -2.41316e+03 -1.48006e+05 5.89273e+02 -1.35171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49799e+04 -8.01911e+04 8.34938e+05 3.02690e+02 -1.18971e+02 Constr. rmsd 3.16614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28894999 vol min/aver 0.296! load imb.: force 5.5% pme mesh/force 1.180 Step Time 28895000 57790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29123e+03 2.36179e+04 1.68051e+04 1.72090e+02 2.82518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36031e+04 -1.91945e+03 -1.49569e+05 5.34619e+02 -1.36845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44865e+04 -8.23586e+04 8.35139e+05 2.99974e+02 2.07371e+02 Constr. rmsd 3.11139e-06 DD step 28899999 vol min/aver 0.302 load imb.: force 5.1% pme mesh/force 1.196 Step Time 28900000 57800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34011e+03 2.37848e+04 1.68601e+04 1.77531e+02 2.67852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34162e+04 -1.99500e+03 -1.48906e+05 5.81127e+02 -1.35895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44584e+04 -8.14367e+04 8.35223e+05 2.99819e+02 -3.78636e+02 Constr. rmsd 3.03151e-06 DD step 28904999 vol min/aver 0.334 load imb.: force 4.5% pme mesh/force 1.195 Step Time 28905000 57810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48174e+03 2.38834e+04 1.68937e+04 1.66664e+02 2.87201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34647e+04 -2.85727e+03 -1.47379e+05 5.84132e+02 -1.34819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49448e+04 -7.98747e+04 8.35601e+05 3.02496e+02 1.25346e+02 Constr. rmsd 3.22441e-06 DD step 28909999 vol min/aver 0.403 load imb.: force 5.5% pme mesh/force 1.232 Step Time 28910000 57820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46390e+03 2.46130e+04 1.69128e+04 1.45809e+02 2.77591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36599e+04 -2.07801e+03 -1.48716e+05 5.48929e+02 -1.34994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58081e+04 -7.91856e+04 8.35696e+05 3.07249e+02 -3.18950e+02 Constr. rmsd 3.34374e-06 DD step 28914999 vol min/aver 0.419 load imb.: force 4.8% pme mesh/force 1.211 Step Time 28915000 57830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34611e+03 2.41211e+04 1.66833e+04 1.63377e+02 2.80832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34899e+04 -2.32883e+03 -1.48352e+05 5.80110e+02 -1.35468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51232e+04 -8.03450e+04 8.35696e+05 3.03479e+02 -1.41552e+02 Constr. rmsd 3.19705e-06 DD step 28919999 vol min/aver 0.409 load imb.: force 7.4% pme mesh/force 1.225 Step Time 28920000 57840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53118e+03 2.38574e+04 1.68731e+04 2.05877e+02 2.71883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38173e+04 -2.57905e+03 -1.48502e+05 5.91002e+02 -1.36120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45269e+04 -8.15936e+04 8.35958e+05 3.00196e+02 -3.38929e+02 Constr. rmsd 3.03506e-06 DD step 28924999 vol min/aver 0.421 load imb.: force 7.0% pme mesh/force 1.219 Step Time 28925000 57850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52835e+03 2.38538e+04 1.69595e+04 1.48654e+02 2.91899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35921e+04 -2.19358e+03 -1.47863e+05 5.55441e+02 -1.34684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49639e+04 -7.97205e+04 8.36036e+05 3.02602e+02 8.70867e+01 Constr. rmsd 3.30351e-06 DD step 28929999 vol min/aver 0.402 load imb.: force 8.3% pme mesh/force 1.222 Step Time 28930000 57860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42310e+03 2.36974e+04 1.69571e+04 1.64107e+02 2.81356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36817e+04 -2.90424e+03 -1.47816e+05 5.58384e+02 -1.35788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47136e+04 -8.10747e+04 8.36211e+05 3.01224e+02 -7.00451e+02 Constr. rmsd 3.04730e-06 DD step 28934999 vol min/aver 0.376 load imb.: force 5.2% pme mesh/force 1.206 Step Time 28935000 57870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55106e+03 2.38718e+04 1.67423e+04 1.27069e+02 2.76140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36761e+04 -1.99827e+03 -1.48386e+05 5.51932e+02 -1.35455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51945e+04 -8.02603e+04 8.36180e+05 3.03871e+02 -2.76464e+02 Constr. rmsd 3.15883e-06 DD step 28939999 vol min/aver 0.331 load imb.: force 5.3% pme mesh/force 1.196 Step Time 28940000 57880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37737e+03 2.41152e+04 1.67989e+04 1.95466e+02 2.81363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39365e+04 -2.91894e+03 -1.47213e+05 5.59053e+02 -1.35209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50707e+04 -8.01381e+04 8.36272e+05 3.03190e+02 -4.85469e+02 Constr. rmsd 3.16599e-06 DD step 28944999 vol min/aver 0.344 load imb.: force 6.7% pme mesh/force 1.236 Step Time 28945000 57890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42120e+03 2.35481e+04 1.66063e+04 1.66558e+02 2.96288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37799e+04 -1.98877e+03 -1.47708e+05 5.58760e+02 -1.35213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51495e+04 -8.00633e+04 8.36578e+05 3.03623e+02 2.02930e+02 Constr. rmsd 3.22044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28949999 vol min/aver 0.312! load imb.: force 6.0% pme mesh/force 1.238 Step Time 28950000 57900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38779e+03 2.40959e+04 1.69368e+04 1.88733e+02 2.75039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36129e+04 -2.75742e+03 -1.48336e+05 5.91847e+02 -1.35755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56542e+04 -8.01004e+04 8.37006e+05 3.06402e+02 -2.54957e+02 Constr. rmsd 3.29747e-06 DD step 28954999 vol min/aver 0.371 load imb.: force 6.0% pme mesh/force 1.175 Step Time 28955000 57910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55417e+03 2.40655e+04 1.69040e+04 1.95861e+02 2.85368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36971e+04 -2.17494e+03 -1.48196e+05 5.36464e+02 -1.34958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57114e+04 -7.92466e+04 8.37024e+05 3.06717e+02 1.42026e+02 Constr. rmsd 3.17024e-06 DD step 28959999 vol min/aver 0.406 load imb.: force 10.0% pme mesh/force 1.214 Step Time 28960000 57920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28444e+03 2.38979e+04 1.70038e+04 1.67750e+02 2.85239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39188e+04 -2.09214e+03 -1.48288e+05 5.87837e+02 -1.35505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50119e+04 -8.04927e+04 8.37242e+05 3.02866e+02 1.63076e+02 Constr. rmsd 3.05498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28964999 vol min/aver 0.325! load imb.: force 6.7% pme mesh/force 1.211 Step Time 28965000 57930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42373e+03 2.41081e+04 1.69214e+04 1.72854e+02 2.86458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36398e+04 -2.06368e+03 -1.49327e+05 5.83890e+02 -1.35956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39012e+04 -8.20551e+04 8.37609e+05 2.96751e+02 -3.27612e+02 Constr. rmsd 3.06825e-06 DD step 28969999 vol min/aver 0.320 load imb.: force 7.0% pme mesh/force 1.200 Step Time 28970000 57940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25520e+03 2.41538e+04 1.69310e+04 1.61479e+02 2.78300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38777e+04 -2.17479e+03 -1.48106e+05 5.43414e+02 -1.35331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56729e+04 -7.96579e+04 8.37624e+05 3.06505e+02 1.95870e+02 Constr. rmsd 3.14506e-06 DD step 28974999 vol min/aver 0.371 load imb.: force 6.4% pme mesh/force 1.181 Step Time 28975000 57950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41846e+03 2.40049e+04 1.67071e+04 1.84176e+02 2.83720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39702e+04 -2.17987e+03 -1.48060e+05 5.13042e+02 -1.35545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53205e+04 -8.02244e+04 8.37853e+05 3.04565e+02 -1.44356e+02 Constr. rmsd 3.20482e-06 DD step 28979999 vol min/aver 0.330 load imb.: force 6.6% pme mesh/force 1.197 Step Time 28980000 57960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18464e+03 2.39715e+04 1.68800e+04 1.57287e+02 2.80081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38786e+04 -2.20371e+03 -1.48422e+05 5.35777e+02 -1.35974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52651e+04 -8.07088e+04 8.37956e+05 3.04260e+02 3.57752e+02 Constr. rmsd 3.20217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28984999 vol min/aver 0.312! load imb.: force 7.6% pme mesh/force 1.194 Step Time 28985000 57970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43009e+03 2.39993e+04 1.69097e+04 1.53729e+02 2.71778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34406e+04 -2.50265e+03 -1.48432e+05 5.46088e+02 -1.35619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47942e+04 -8.08245e+04 8.38310e+05 3.01668e+02 -4.09222e+01 Constr. rmsd 3.25263e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28989999 vol min/aver 0.299! load imb.: force 6.1% pme mesh/force 1.185 Step Time 28990000 57980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56394e+03 2.36011e+04 1.68952e+04 1.59547e+02 2.78024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34641e+04 -2.21161e+03 -1.48783e+05 5.90622e+02 -1.35868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47439e+04 -8.11244e+04 8.38370e+05 3.01391e+02 -8.29426e+01 Constr. rmsd 3.21331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 28994999 vol min/aver 0.289! load imb.: force 7.2% pme mesh/force 1.193 Step Time 28995000 57990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13527e+03 2.42081e+04 1.67839e+04 1.61167e+02 2.83412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35680e+04 -2.14928e+03 -1.47765e+05 5.59783e+02 -1.34800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55797e+04 -7.92200e+04 8.38353e+05 3.05992e+02 3.47493e+02 Constr. rmsd 3.25138e-06 DD step 28999999 vol min/aver 0.315 load imb.: force 3.9% pme mesh/force 1.179 Step Time 29000000 58000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35649e+03 2.36966e+04 1.68334e+04 1.75238e+02 2.87405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35529e+04 -1.45129e+03 -1.49764e+05 5.27854e+02 -1.36304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47404e+04 -8.15637e+04 8.38732e+05 3.01371e+02 3.57926e+02 Constr. rmsd 3.25842e-06 DD step 29004999 vol min/aver 0.312 load imb.: force 6.0% pme mesh/force 1.193 Step Time 29005000 58010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38862e+03 2.40457e+04 1.67160e+04 1.30477e+02 2.82044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38333e+04 -2.48933e+03 -1.48588e+05 6.11803e+02 -1.36198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42688e+04 -8.19291e+04 8.38877e+05 2.98775e+02 4.18083e+02 Constr. rmsd 3.24393e-06 DD step 29009999 vol min/aver 0.341 load imb.: force 6.6% pme mesh/force 1.145 Step Time 29010000 58020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32630e+03 2.38430e+04 1.69199e+04 1.41252e+02 2.84206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36721e+04 -2.65948e+03 -1.48657e+05 5.98794e+02 -1.36318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46401e+04 -8.16776e+04 8.38836e+05 3.00819e+02 1.79712e+02 Constr. rmsd 2.99711e-06 DD step 29014999 vol min/aver 0.393 load imb.: force 4.8% pme mesh/force 1.239 Step Time 29015000 58030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42102e+03 2.41441e+04 1.69396e+04 1.40283e+02 2.81703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36894e+04 -3.04924e+03 -1.47276e+05 5.43250e+02 -1.35010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54891e+04 -7.95204e+04 8.39065e+05 3.05493e+02 -4.59010e+02 Constr. rmsd 3.27663e-06 DD step 29019999 vol min/aver 0.397 load imb.: force 5.8% pme mesh/force 1.220 Step Time 29020000 58040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43507e+03 2.39983e+04 1.69643e+04 1.67781e+02 2.79348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38299e+04 -3.01598e+03 -1.47064e+05 5.84162e+02 -1.34967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59836e+04 -7.89833e+04 8.39114e+05 3.08215e+02 -2.74346e+02 Constr. rmsd 3.26696e-06 DD step 29024999 vol min/aver 0.365 load imb.: force 4.5% pme mesh/force 1.177 Step Time 29025000 58050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37869e+03 2.41563e+04 1.70229e+04 1.83095e+02 2.97277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34935e+04 -2.69170e+03 -1.47661e+05 5.68065e+02 -1.34565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48115e+04 -7.97533e+04 8.39494e+05 3.01763e+02 4.46835e+02 Constr. rmsd 3.18390e-06 DD step 29029999 vol min/aver 0.366 load imb.: force 5.4% pme mesh/force 1.221 Step Time 29030000 58060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16919e+03 2.39382e+04 1.69425e+04 1.62703e+02 2.81453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32436e+04 -2.36941e+03 -1.49377e+05 5.18642e+02 -1.36444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49789e+04 -8.14655e+04 8.39697e+05 3.02684e+02 5.95554e+02 Constr. rmsd 3.03728e-06 DD step 29034999 vol min/aver 0.380 load imb.: force 5.8% pme mesh/force 1.187 Step Time 29035000 58070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37955e+03 2.38945e+04 1.66832e+04 1.83240e+02 2.73134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33161e+04 -2.64894e+03 -1.48415e+05 6.07915e+02 -1.35900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47034e+04 -8.11968e+04 8.39799e+05 3.01168e+02 -3.13973e+02 Constr. rmsd 3.06821e-06 DD step 29039999 vol min/aver 0.336 load imb.: force 5.9% pme mesh/force 1.205 Step Time 29040000 58080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27653e+03 2.37056e+04 1.66579e+04 1.68160e+02 2.78980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34581e+04 -2.76428e+03 -1.48104e+05 5.63484e+02 -1.36165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49634e+04 -8.12016e+04 8.39798e+05 3.02599e+02 -1.03366e+02 Constr. rmsd 3.21178e-06 DD step 29044999 vol min/aver 0.442 load imb.: force 9.3% pme mesh/force 1.244 Step Time 29045000 58090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19513e+03 2.36334e+04 1.68596e+04 1.72624e+02 2.91758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34891e+04 -2.42074e+03 -1.48881e+05 5.81206e+02 -1.36431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45927e+04 -8.18387e+04 8.39970e+05 3.00558e+02 1.97226e+02 Constr. rmsd 3.07194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29049999 vol min/aver 0.305! load imb.: force 6.4% pme mesh/force 1.222 Step Time 29050000 58100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26850e+03 2.36483e+04 1.69340e+04 2.23508e+02 2.74067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32241e+04 -2.76443e+03 -1.48674e+05 6.20228e+02 -1.36227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51786e+04 -8.10488e+04 8.40159e+05 3.03784e+02 -5.46477e+02 Constr. rmsd 3.23700e-06 DD step 29054999 vol min/aver 0.341 load imb.: force 6.9% pme mesh/force 1.213 Step Time 29055000 58110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21123e+03 2.41666e+04 1.67124e+04 2.06061e+02 2.82193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32251e+04 -2.51437e+03 -1.47960e+05 5.49763e+02 -1.35032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55007e+04 -7.95309e+04 8.40330e+05 3.05557e+02 7.08400e+01 Constr. rmsd 3.17666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29059999 vol min/aver 0.360! load imb.: force 5.9% pme mesh/force 1.196 Step Time 29060000 58120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27090e+03 2.37763e+04 1.68326e+04 1.76254e+02 2.91129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34868e+04 -2.04193e+03 -1.49002e+05 5.87629e+02 -1.35976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51628e+04 -8.08128e+04 8.40456e+05 3.03697e+02 2.86588e+02 Constr. rmsd 3.19772e-06 DD step 29064999 vol min/aver 0.344 load imb.: force 5.5% pme mesh/force 1.231 Step Time 29065000 58130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38324e+03 2.37678e+04 1.69923e+04 1.87137e+02 2.83633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33462e+04 -2.63967e+03 -1.48115e+05 5.72895e+02 -1.35361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49634e+04 -8.03979e+04 8.40493e+05 3.02599e+02 -5.46031e+02 Constr. rmsd 3.34397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29069999 vol min/aver 0.351! load imb.: force 7.0% pme mesh/force 1.214 Step Time 29070000 58140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30670e+03 2.40095e+04 1.67005e+04 1.48812e+02 2.78135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29797e+04 -1.97114e+03 -1.48933e+05 6.00139e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52598e+04 -8.00772e+04 8.40660e+05 3.04231e+02 7.66107e+01 Constr. rmsd 3.03347e-06 DD step 29074999 vol min/aver 0.358 load imb.: force 6.2% pme mesh/force 1.207 Step Time 29075000 58150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29433e+03 2.38712e+04 1.68386e+04 1.34858e+02 2.83425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30811e+04 -2.37637e+03 -1.48659e+05 5.78369e+02 -1.35564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46272e+04 -8.09372e+04 8.40752e+05 3.00748e+02 -3.58089e+02 Constr. rmsd 3.13327e-06 DD step 29079999 vol min/aver 0.300 load imb.: force 6.6% pme mesh/force 1.201 Step Time 29080000 58160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29792e+03 2.38805e+04 1.69437e+04 1.66338e+02 2.85239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34067e+04 -2.09097e+03 -1.49472e+05 5.74740e+02 -1.36254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53505e+04 -8.09039e+04 8.41164e+05 3.04730e+02 -7.48040e+01 Constr. rmsd 3.15943e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29084999 vol min/aver 0.297! load imb.: force 5.4% pme mesh/force 1.259 Step Time 29085000 58170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28893e+03 2.42127e+04 1.68698e+04 1.88540e+02 2.97477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31659e+04 -3.08732e+03 -1.48107e+05 5.86329e+02 -1.35240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50227e+04 -8.02169e+04 8.41300e+05 3.02926e+02 -1.63393e+02 Constr. rmsd 3.29573e-06 DD step 29089999 vol min/aver 0.331 load imb.: force 6.3% pme mesh/force 1.257 Step Time 29090000 58180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15489e+03 2.40360e+04 1.66901e+04 1.77157e+02 2.86175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35084e+04 -2.21898e+03 -1.48955e+05 5.93321e+02 -1.36169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50553e+04 -8.11135e+04 8.41507e+05 3.03105e+02 2.76746e+02 Constr. rmsd 3.11888e-06 Writing checkpoint, step 29091000 at Wed Mar 8 01:12:19 2023 DD load balancing is limited by minimum cell size in dimension Z DD step 29094999 vol min/aver 0.370! load imb.: force 8.3% pme mesh/force 1.221 Step Time 29095000 58190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39135e+03 2.39498e+04 1.68968e+04 2.00709e+02 2.88373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33248e+04 -2.58095e+03 -1.48150e+05 5.67829e+02 -1.35166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48372e+04 -8.03285e+04 8.41418e+05 3.01904e+02 8.15247e+01 Constr. rmsd 3.27632e-06 DD step 29099999 vol min/aver 0.385 load imb.: force 7.6% pme mesh/force 1.226 Step Time 29100000 58200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47052e+03 2.39412e+04 1.67337e+04 1.71908e+02 2.90361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32802e+04 -2.20382e+03 -1.49051e+05 5.69171e+02 -1.35745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51070e+04 -8.06383e+04 8.41852e+05 3.03390e+02 9.79948e+01 Constr. rmsd 3.15866e-06 DD step 29104999 vol min/aver 0.374 load imb.: force 6.2% pme mesh/force 1.209 Step Time 29105000 58210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47344e+03 2.40287e+04 1.70130e+04 1.72779e+02 2.90855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32324e+04 -2.94084e+03 -1.47495e+05 6.01245e+02 -1.34471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50842e+04 -7.93866e+04 8.41858e+05 3.03264e+02 3.22797e+02 Constr. rmsd 3.20545e-06 DD step 29109999 vol min/aver 0.320 load imb.: force 6.4% pme mesh/force 1.227 Step Time 29110000 58220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35087e+03 2.42151e+04 1.67539e+04 1.52431e+02 2.73860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33496e+04 -2.24512e+03 -1.48831e+05 6.02326e+02 -1.35612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42649e+04 -8.13474e+04 8.42168e+05 2.98754e+02 3.07997e+02 Constr. rmsd 3.21651e-06 DD step 29114999 vol min/aver 0.322 load imb.: force 7.2% pme mesh/force 1.206 Step Time 29115000 58230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45541e+03 2.39736e+04 1.70394e+04 1.55818e+02 2.89404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37385e+04 -2.52767e+03 -1.48236e+05 5.49817e+02 -1.35434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53386e+04 -8.00956e+04 8.42372e+05 3.04665e+02 1.24485e+02 Constr. rmsd 3.11049e-06 DD step 29119999 vol min/aver 0.329 load imb.: force 6.1% pme mesh/force 1.191 Step Time 29120000 58240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42505e+03 2.40160e+04 1.68653e+04 1.78882e+02 2.88863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29869e+04 -2.89133e+03 -1.48618e+05 5.47095e+02 -1.35575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52054e+04 -8.03697e+04 8.42592e+05 3.03932e+02 -1.76211e+02 Constr. rmsd 3.14515e-06 DD step 29124999 vol min/aver 0.342 load imb.: force 5.3% pme mesh/force 1.224 Step Time 29125000 58250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45260e+03 2.40539e+04 1.69629e+04 1.87233e+02 2.85609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35909e+04 -3.03715e+03 -1.48004e+05 5.89929e+02 -1.35529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48362e+04 -8.06928e+04 8.42496e+05 3.01899e+02 -5.24463e+02 Constr. rmsd 3.17092e-06 DD step 29129999 vol min/aver 0.357 load imb.: force 7.5% pme mesh/force 1.225 Step Time 29130000 58260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39352e+03 2.38944e+04 1.68891e+04 1.60920e+02 2.93548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32070e+04 -2.04519e+03 -1.49172e+05 6.32818e+02 -1.35519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47004e+04 -8.08181e+04 8.42611e+05 3.01151e+02 4.02160e+02 Constr. rmsd 3.23804e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29134999 vol min/aver 0.306! load imb.: force 5.0% pme mesh/force 1.242 Step Time 29135000 58270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21511e+03 2.37368e+04 1.70945e+04 1.65886e+02 2.75499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34301e+04 -1.94643e+03 -1.48584e+05 5.57402e+02 -1.35436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52290e+04 -8.02068e+04 8.42661e+05 3.04061e+02 2.05299e+02 Constr. rmsd 3.23250e-06 DD step 29139999 vol min/aver 0.330 load imb.: force 8.3% pme mesh/force 1.209 Step Time 29140000 58280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43200e+03 2.41963e+04 1.66052e+04 1.63856e+02 2.73812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29739e+04 -2.72754e+03 -1.49014e+05 5.62541e+02 -1.36017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48271e+04 -8.11902e+04 8.42978e+05 3.01849e+02 -4.19035e+02 Constr. rmsd 3.29322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29144999 vol min/aver 0.289! load imb.: force 4.8% pme mesh/force 1.200 Step Time 29145000 58290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43027e+03 2.41119e+04 1.69261e+04 2.05881e+02 2.80492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36841e+04 -3.07522e+03 -1.47021e+05 5.73818e+02 -1.34728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58869e+04 -7.88407e+04 8.43014e+05 3.07683e+02 2.22011e+02 Constr. rmsd 3.31545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29149999 vol min/aver 0.295! load imb.: force 7.1% pme mesh/force 1.203 Step Time 29150000 58300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26872e+03 2.40359e+04 1.70295e+04 1.48680e+02 2.87263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37854e+04 -2.34088e+03 -1.48128e+05 5.48271e+02 -1.35351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48354e+04 -8.05153e+04 8.42994e+05 3.01894e+02 -1.19692e+02 Constr. rmsd 3.09197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29154999 vol min/aver 0.297! load imb.: force 5.9% pme mesh/force 1.231 Step Time 29155000 58310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39937e+03 2.40051e+04 1.68136e+04 2.25436e+02 2.83908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34435e+04 -2.50035e+03 -1.48218e+05 5.50050e+02 -1.35329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61576e+04 -7.91718e+04 8.43365e+05 3.09174e+02 -3.81857e+02 Constr. rmsd 3.21583e-06 DD step 29159999 vol min/aver 0.306 load imb.: force 8.5% pme mesh/force 1.185 Step Time 29160000 58320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27492e+03 2.38095e+04 1.68352e+04 2.02527e+02 2.80877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36328e+04 -1.67379e+03 -1.49435e+05 5.76642e+02 -1.36234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57618e+04 -8.04726e+04 8.43599e+05 3.06995e+02 2.01376e+02 Constr. rmsd 3.13892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29164999 vol min/aver 0.288! load imb.: force 7.9% pme mesh/force 1.217 Step Time 29165000 58330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41679e+03 2.38788e+04 1.67716e+04 2.02892e+02 2.81155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38108e+04 -2.54275e+03 -1.47686e+05 5.99763e+02 -1.35358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42556e+04 -8.11027e+04 8.43610e+05 2.98702e+02 -1.41422e+02 Constr. rmsd 3.23668e-06 DD step 29169999 vol min/aver 0.315 load imb.: force 6.8% pme mesh/force 1.235 Step Time 29170000 58340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38806e+03 2.39447e+04 1.69525e+04 1.44079e+02 2.84467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37302e+04 -1.82459e+03 -1.49027e+05 5.95302e+02 -1.35712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46033e+04 -8.11088e+04 8.43885e+05 3.00616e+02 3.06846e+02 Constr. rmsd 3.19008e-06 DD step 29174999 vol min/aver 0.325 load imb.: force 6.8% pme mesh/force 1.214 Step Time 29175000 58350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20403e+03 2.39591e+04 1.69678e+04 1.58711e+02 2.84578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38297e+04 -2.36022e+03 -1.48315e+05 5.43529e+02 -1.35826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48182e+04 -8.10080e+04 8.44001e+05 3.01799e+02 -1.43422e+02 Constr. rmsd 3.26692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29179999 vol min/aver 0.292! load imb.: force 6.3% pme mesh/force 1.233 Step Time 29180000 58360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28287e+03 2.39613e+04 1.67770e+04 1.55403e+02 2.83882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37107e+04 -1.95752e+03 -1.48840e+05 5.49248e+02 -1.35943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48694e+04 -8.10739e+04 8.44288e+05 3.02082e+02 3.85877e+02 Constr. rmsd 3.34005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29184999 vol min/aver 0.290! load imb.: force 5.6% pme mesh/force 1.189 Step Time 29185000 58370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38404e+03 2.46176e+04 1.68724e+04 1.48251e+02 2.80759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36596e+04 -1.53653e+03 -1.49650e+05 6.06001e+02 -1.35410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47639e+04 -8.06465e+04 8.44364e+05 3.01500e+02 2.23796e+02 Constr. rmsd 3.26722e-06 DD step 29189999 vol min/aver 0.315 load imb.: force 8.0% pme mesh/force 1.233 Step Time 29190000 58380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29879e+03 2.41878e+04 1.68658e+04 1.96128e+02 2.82370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34979e+04 -2.31041e+03 -1.48536e+05 5.28713e+02 -1.35443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47406e+04 -8.07027e+04 8.44626e+05 3.01373e+02 4.70028e+00 Constr. rmsd 3.20759e-06 DD step 29194999 vol min/aver 0.320 load imb.: force 5.8% pme mesh/force 1.242 Step Time 29195000 58390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39298e+03 2.40707e+04 1.70686e+04 1.38250e+02 2.84422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35819e+04 -2.19451e+03 -1.49918e+05 5.89599e+02 -1.36590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44542e+04 -8.21357e+04 8.44865e+05 2.99796e+02 2.13867e+02 Constr. rmsd 2.99677e-06 DD step 29199999 vol min/aver 0.330 load imb.: force 6.3% pme mesh/force 1.183 Step Time 29200000 58400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49334e+03 2.39132e+04 1.68159e+04 1.82279e+02 2.87559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37800e+04 -2.22987e+03 -1.48722e+05 5.62753e+02 -1.35889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50281e+04 -8.08611e+04 8.44825e+05 3.02955e+02 -7.58615e+01 Constr. rmsd 3.20993e-06 DD step 29204999 vol min/aver 0.315 load imb.: force 7.7% pme mesh/force 1.151 Step Time 29205000 58410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48034e+03 2.38356e+04 1.68243e+04 1.31840e+02 2.92624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36681e+04 -3.03095e+03 -1.47470e+05 5.82736e+02 -1.35388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59654e+04 -7.94222e+04 8.44840e+05 3.08116e+02 2.99110e+01 Constr. rmsd 3.34341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29209999 vol min/aver 0.290! load imb.: force 8.4% pme mesh/force 1.219 Step Time 29210000 58420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55130e+03 2.41439e+04 1.66771e+04 1.77815e+02 2.77532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35065e+04 -2.06705e+03 -1.48582e+05 5.47395e+02 -1.35283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54329e+04 -7.98496e+04 8.45090e+05 3.05184e+02 5.96553e+01 Constr. rmsd 3.23171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29214999 vol min/aver 0.289! load imb.: force 7.8% pme mesh/force 1.214 Step Time 29215000 58430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34380e+03 2.39158e+04 1.68923e+04 1.79311e+02 2.82421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37737e+04 -2.29745e+03 -1.48895e+05 5.53187e+02 -1.36258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55177e+04 -8.07403e+04 8.45326e+05 3.05651e+02 -3.23557e+02 Constr. rmsd 3.00370e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29219999 vol min/aver 0.298! load imb.: force 5.5% pme mesh/force 1.213 Step Time 29220000 58440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38051e+03 2.44697e+04 1.70035e+04 1.82669e+02 2.77235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40079e+04 -2.33393e+03 -1.47516e+05 5.70667e+02 -1.34479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49949e+04 -7.94837e+04 8.45323e+05 3.02772e+02 -1.77546e+02 Constr. rmsd 3.26084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29224999 vol min/aver 0.294! load imb.: force 7.4% pme mesh/force 1.228 Step Time 29225000 58450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36850e+03 2.39886e+04 1.69485e+04 1.65747e+02 2.83198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37157e+04 -2.14284e+03 -1.48891e+05 5.76181e+02 -1.35870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45640e+04 -8.13063e+04 8.45657e+05 3.00400e+02 -6.45269e+00 Constr. rmsd 3.16752e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29229999 vol min/aver 0.307! load imb.: force 6.1% pme mesh/force 1.239 Step Time 29230000 58460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31969e+03 2.37320e+04 1.70039e+04 1.80775e+02 2.82709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36237e+04 -1.71033e+03 -1.49575e+05 5.73425e+02 -1.36272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49323e+04 -8.13400e+04 8.45774e+05 3.02428e+02 1.18932e+02 Constr. rmsd 3.20644e-06 DD step 29234999 vol min/aver 0.309 load imb.: force 5.5% pme mesh/force 1.242 Step Time 29235000 58470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31422e+03 2.39851e+04 1.69249e+04 1.58143e+02 2.82315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38085e+04 -1.76932e+03 -1.48622e+05 5.67350e+02 -1.35427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50531e+04 -8.03739e+04 8.45790e+05 3.03093e+02 2.20649e+01 Constr. rmsd 3.40429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29239999 vol min/aver 0.291! load imb.: force 7.7% pme mesh/force 1.221 Step Time 29240000 58480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49224e+03 2.41525e+04 1.67902e+04 1.96071e+02 2.80552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37457e+04 -2.21510e+03 -1.48335e+05 5.56329e+02 -1.35303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51678e+04 -8.01350e+04 8.46049e+05 3.03724e+02 1.13529e+01 Constr. rmsd 3.22530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29244999 vol min/aver 0.313! load imb.: force 5.8% pme mesh/force 1.256 Step Time 29245000 58490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42113e+03 2.39174e+04 1.67552e+04 1.92667e+02 2.79362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36806e+04 -1.92492e+03 -1.48505e+05 5.62969e+02 -1.35468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53989e+04 -8.00690e+04 8.46183e+05 3.04997e+02 -1.29617e+02 Constr. rmsd 3.03000e-06 DD step 29249999 vol min/aver 0.314 load imb.: force 6.4% pme mesh/force 1.238 Step Time 29250000 58500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31498e+03 2.39437e+04 1.68861e+04 1.71577e+02 2.83212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42314e+04 -1.79747e+03 -1.49335e+05 5.68160e+02 -1.36647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56787e+04 -8.09685e+04 8.46503e+05 3.06537e+02 7.47166e+02 Constr. rmsd 3.21435e-06 DD step 29254999 vol min/aver 0.357 load imb.: force 6.7% pme mesh/force 1.208 Step Time 29255000 58510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44326e+03 2.40944e+04 1.68087e+04 1.95527e+02 2.76612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37043e+04 -2.21863e+03 -1.48255e+05 5.62798e+02 -1.35307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54556e+04 -7.98516e+04 8.46690e+05 3.05309e+02 -3.07769e+02 Constr. rmsd 3.18908e-06 DD step 29259999 vol min/aver 0.323 load imb.: force 5.3% pme mesh/force 1.210 Step Time 29260000 58520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42316e+03 2.42787e+04 1.68651e+04 2.20847e+02 2.70963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40632e+04 -2.22781e+03 -1.48106e+05 5.76986e+02 -1.35322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47294e+04 -8.05928e+04 8.46688e+05 3.01311e+02 -4.74286e+02 Constr. rmsd 3.38810e-06 DD step 29264999 vol min/aver 0.324 load imb.: force 7.6% pme mesh/force 1.217 Step Time 29265000 58530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33486e+03 2.39953e+04 1.71934e+04 1.54818e+02 2.87902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37915e+04 -2.85672e+03 -1.47063e+05 5.64598e+02 -1.34589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49046e+04 -7.96845e+04 8.46927e+05 3.02275e+02 -2.99016e+02 Constr. rmsd 3.37174e-06 DD step 29269999 vol min/aver 0.326 load imb.: force 6.1% pme mesh/force 1.221 Step Time 29270000 58540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41156e+03 2.41932e+04 1.69766e+04 1.75764e+02 2.81881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42970e+04 -2.50851e+03 -1.48134e+05 5.70290e+02 -1.35793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58143e+04 -7.99788e+04 8.47203e+05 3.07284e+02 -8.63067e+01 Constr. rmsd 3.19921e-06 DD step 29274999 vol min/aver 0.318 load imb.: force 5.5% pme mesh/force 1.238 Step Time 29275000 58550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38944e+03 2.39492e+04 1.68335e+04 1.74061e+02 2.74056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39363e+04 -1.52939e+03 -1.49623e+05 5.78289e+02 -1.36423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51854e+04 -8.12379e+04 8.47268e+05 3.03821e+02 -1.32691e+02 Constr. rmsd 3.27607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29279999 vol min/aver 0.315! load imb.: force 9.2% pme mesh/force 1.190 Step Time 29280000 58560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44322e+03 2.38049e+04 1.66612e+04 1.91663e+02 2.88377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33693e+04 -2.17707e+03 -1.49016e+05 5.50219e+02 -1.36027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45947e+04 -8.14326e+04 8.47306e+05 3.00569e+02 -5.57231e+02 Constr. rmsd 3.10929e-06 DD step 29284999 vol min/aver 0.384 load imb.: force 4.5% pme mesh/force 1.192 Step Time 29285000 58570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32281e+03 2.36245e+04 1.67734e+04 1.65961e+02 2.80298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39361e+04 -2.53934e+03 -1.48052e+05 5.60670e+02 -1.36277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47015e+04 -8.15754e+04 8.47541e+05 3.01157e+02 1.09109e+02 Constr. rmsd 3.08804e-06 DD step 29289999 vol min/aver 0.394 load imb.: force 8.6% pme mesh/force 1.191 Step Time 29290000 58580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40811e+03 2.40556e+04 1.69264e+04 1.45861e+02 2.86233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35246e+04 -2.42564e+03 -1.48040e+05 5.96839e+02 -1.34995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48818e+04 -8.01135e+04 8.47552e+05 3.02150e+02 -5.63693e+01 Constr. rmsd 3.14580e-06 DD step 29294999 vol min/aver 0.399 load imb.: force 7.1% pme mesh/force 1.194 Step Time 29295000 58590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38372e+03 2.39129e+04 1.68699e+04 1.83970e+02 2.77129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36678e+04 -3.32451e+03 -1.47418e+05 5.70183e+02 -1.35718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46748e+04 -8.10435e+04 8.47662e+05 3.01010e+02 -9.05336e+02 Constr. rmsd 3.22419e-06 DD step 29299999 vol min/aver 0.361 load imb.: force 5.6% pme mesh/force 1.225 Step Time 29300000 58600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48928e+03 2.40453e+04 1.69494e+04 1.81585e+02 2.73776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37332e+04 -2.53167e+03 -1.48130e+05 5.62180e+02 -1.35430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43961e+04 -8.10334e+04 8.47973e+05 2.99476e+02 -5.63519e+02 Constr. rmsd 3.21275e-06 DD step 29304999 vol min/aver 0.364 load imb.: force 4.2% pme mesh/force 1.209 Step Time 29305000 58610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41083e+03 2.41290e+04 1.70342e+04 2.08549e+02 2.77611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39234e+04 -2.80870e+03 -1.47288e+05 5.44324e+02 -1.34917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52983e+04 -7.96183e+04 8.47994e+05 3.04443e+02 -1.76745e+02 Constr. rmsd 3.01595e-06 DD step 29309999 vol min/aver 0.330 load imb.: force 4.2% pme mesh/force 1.228 Step Time 29310000 58620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36060e+03 2.41395e+04 1.68975e+04 1.40306e+02 2.71119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37571e+04 -2.53504e+03 -1.47738e+05 5.88875e+02 -1.35192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51944e+04 -7.99978e+04 8.48165e+05 3.03871e+02 -5.48623e+02 Constr. rmsd 3.32746e-06 DD step 29314999 vol min/aver 0.300 load imb.: force 5.0% pme mesh/force 1.211 Step Time 29315000 58630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22728e+03 2.39210e+04 1.69002e+04 1.60581e+02 2.91971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35883e+04 -2.34790e+03 -1.48087e+05 6.02378e+02 -1.35293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51987e+04 -8.00938e+04 8.48341e+05 3.03895e+02 2.13434e+02 Constr. rmsd 3.18883e-06 DD step 29319999 vol min/aver 0.343 load imb.: force 6.4% pme mesh/force 1.229 Step Time 29320000 58640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36869e+03 2.35816e+04 1.69437e+04 1.52423e+02 2.80359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40132e+04 -2.65749e+03 -1.47319e+05 5.51458e+02 -1.35588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47100e+04 -8.08781e+04 8.48384e+05 3.01204e+02 -7.86102e+02 Constr. rmsd 3.21399e-06 DD step 29324999 vol min/aver 0.373 load imb.: force 6.8% pme mesh/force 1.176 Step Time 29325000 58650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30271e+03 2.38072e+04 1.68081e+04 1.81718e+02 2.91940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35096e+04 -2.06361e+03 -1.48800e+05 5.61843e+02 -1.35793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45376e+04 -8.12551e+04 8.48684e+05 3.00255e+02 1.16911e+02 Constr. rmsd 3.14164e-06 DD step 29329999 vol min/aver 0.337 load imb.: force 6.1% pme mesh/force 1.223 Step Time 29330000 58660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44934e+03 2.36480e+04 1.69008e+04 1.64189e+02 2.89255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36545e+04 -2.29495e+03 -1.47822e+05 5.95584e+02 -1.35121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57549e+04 -7.93662e+04 8.48834e+05 3.06957e+02 1.70990e+02 Constr. rmsd 3.26782e-06 DD step 29334999 vol min/aver 0.362 load imb.: force 5.2% pme mesh/force 1.192 Step Time 29335000 58670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39303e+03 2.40880e+04 1.68803e+04 1.92186e+02 2.76561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37172e+04 -2.90883e+03 -1.47928e+05 5.73827e+02 -1.35662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53604e+04 -8.03012e+04 8.49114e+05 3.04784e+02 4.35833e+01 Constr. rmsd 3.13269e-06 DD step 29339999 vol min/aver 0.370 load imb.: force 5.5% pme mesh/force 1.234 Step Time 29340000 58680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30729e+03 2.42446e+04 1.70488e+04 1.57813e+02 2.83264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39039e+04 -1.92468e+03 -1.48492e+05 5.34021e+02 -1.35195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52110e+04 -7.99844e+04 8.49144e+05 3.03962e+02 7.28496e+02 Constr. rmsd 3.17063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29344999 vol min/aver 0.403! load imb.: force 6.5% pme mesh/force 1.207 Step Time 29345000 58690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23977e+03 2.41659e+04 1.68833e+04 1.54503e+02 2.89632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33033e+04 -2.05285e+03 -1.48611e+05 5.99321e+02 -1.35028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47494e+04 -8.02790e+04 8.49422e+05 3.01421e+02 1.73657e+01 Constr. rmsd 3.04746e-06 DD step 29349999 vol min/aver 0.346 load imb.: force 7.1% pme mesh/force 1.204 Step Time 29350000 58700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46861e+03 2.39565e+04 1.69587e+04 1.90644e+02 2.85415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35579e+04 -2.61834e+03 -1.47945e+05 5.95043e+02 -1.35098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55960e+04 -7.95018e+04 8.49463e+05 3.06082e+02 -4.27216e+02 Constr. rmsd 3.23610e-06 DD step 29354999 vol min/aver 0.373 load imb.: force 6.9% pme mesh/force 1.216 Step Time 29355000 58710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30686e+03 2.36166e+04 1.67931e+04 1.80688e+02 2.84874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33143e+04 -1.41407e+03 -1.49308e+05 5.87760e+02 -1.35703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47917e+04 -8.09113e+04 8.49544e+05 3.01653e+02 1.92882e+02 Constr. rmsd 3.21776e-06 DD step 29359999 vol min/aver 0.315 load imb.: force 7.4% pme mesh/force 1.215 Step Time 29360000 58720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20462e+03 2.44503e+04 1.70030e+04 1.40805e+02 2.74019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33420e+04 -1.98215e+03 -1.49995e+05 5.50547e+02 -1.36230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43124e+04 -8.19178e+04 8.49945e+05 2.99015e+02 -2.42107e+02 Constr. rmsd 3.14560e-06 DD step 29364999 vol min/aver 0.390 load imb.: force 6.9% pme mesh/force 1.245 Step Time 29365000 58730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25322e+03 2.41569e+04 1.67892e+04 1.41075e+02 2.85139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30588e+04 -1.97063e+03 -1.49493e+05 6.02660e+02 -1.35728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45222e+04 -8.12055e+04 8.50005e+05 3.00170e+02 4.42306e+02 Constr. rmsd 3.02101e-06 DD step 29369999 vol min/aver 0.438 load imb.: force 5.9% pme mesh/force 1.224 Step Time 29370000 58740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29675e+03 2.39993e+04 1.68107e+04 1.76104e+02 2.85404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33316e+04 -2.32225e+03 -1.49040e+05 5.69763e+02 -1.35988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50474e+04 -8.09403e+04 8.49866e+05 3.03061e+02 1.29481e+02 Constr. rmsd 3.17471e-06 DD step 29374999 vol min/aver 0.363 load imb.: force 8.7% pme mesh/force 1.212 Step Time 29375000 58750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36482e+03 2.38508e+04 1.67541e+04 1.69442e+02 2.83022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34658e+04 -2.13832e+03 -1.48190e+05 5.71197e+02 -1.35253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53026e+04 -7.99508e+04 8.50071e+05 3.04466e+02 3.28881e+02 Constr. rmsd 3.17487e-06 DD step 29379999 vol min/aver 0.425 load imb.: force 6.5% pme mesh/force 1.215 Step Time 29380000 58760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46812e+03 2.38627e+04 1.66968e+04 1.79647e+02 2.72443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30693e+04 -2.03746e+03 -1.49164e+05 5.67982e+02 -1.35771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45448e+04 -8.12266e+04 8.50193e+05 3.00294e+02 1.23795e+02 Constr. rmsd 3.11435e-06 DD step 29384999 vol min/aver 0.397 load imb.: force 6.7% pme mesh/force 1.264 Step Time 29385000 58770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33841e+03 2.45397e+04 1.67053e+04 1.86512e+02 2.78331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34086e+04 -2.71141e+03 -1.47947e+05 5.48732e+02 -1.34965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55533e+04 -7.94118e+04 8.50423e+05 3.05847e+02 1.35694e+01 Constr. rmsd 3.07824e-06 DD step 29389999 vol min/aver 0.414 load imb.: force 6.9% pme mesh/force 1.254 Step Time 29390000 58780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32810e+03 2.44370e+04 1.70228e+04 1.67929e+02 2.79785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30111e+04 -2.46524e+03 -1.48304e+05 5.90413e+02 -1.34436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54712e+04 -7.89652e+04 8.50768e+05 3.05395e+02 3.15503e+01 Constr. rmsd 3.38046e-06 DD step 29394999 vol min/aver 0.382 load imb.: force 4.7% pme mesh/force 1.256 Step Time 29395000 58790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45939e+03 2.39841e+04 1.66925e+04 1.60826e+02 2.82432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30048e+04 -2.02035e+03 -1.49829e+05 6.34766e+02 -1.36098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55062e+04 -8.05922e+04 8.51023e+05 3.05588e+02 -2.99037e+02 Constr. rmsd 3.23766e-06 DD step 29399999 vol min/aver 0.339 load imb.: force 25.6% pme mesh/force 1.079 Step Time 29400000 58800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60328e+03 2.42103e+04 1.67836e+04 1.65255e+02 2.76679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33673e+04 -1.85202e+03 -1.49220e+05 5.50715e+02 -1.35359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53563e+04 -8.00027e+04 8.51189e+05 3.04762e+02 2.64002e+02 Constr. rmsd 3.10860e-06 DD step 29404999 vol min/aver 0.304 load imb.: force 23.3% pme mesh/force 1.150 Step Time 29405000 58810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40148e+03 2.40243e+04 1.67082e+04 1.81956e+02 2.75202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32939e+04 -2.50285e+03 -1.48749e+05 5.74743e+02 -1.35903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51202e+04 -8.07829e+04 8.51199e+05 3.03462e+02 -3.03579e+02 Constr. rmsd 3.23047e-06 DD step 29409999 vol min/aver 0.412 load imb.: force 6.6% pme mesh/force 1.155 Step Time 29410000 58820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32018e+03 2.40660e+04 1.68405e+04 1.94462e+02 2.75188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32595e+04 -1.81610e+03 -1.49599e+05 5.78740e+02 -1.35923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47396e+04 -8.11831e+04 8.51190e+05 3.01367e+02 3.99253e+01 Constr. rmsd 3.09215e-06 DD step 29414999 vol min/aver 0.421 load imb.: force 8.8% pme mesh/force 1.174 Step Time 29415000 58830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30025e+03 2.35703e+04 1.68943e+04 1.62252e+02 2.75797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30894e+04 -2.18716e+03 -1.49255e+05 5.06983e+02 -1.36340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47364e+04 -8.16031e+04 8.51531e+05 3.01350e+02 4.24723e+02 Constr. rmsd 3.12314e-06 DD step 29419999 vol min/aver 0.358 load imb.: force 7.0% pme mesh/force 1.219 Step Time 29420000 58840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21266e+03 2.37115e+04 1.67844e+04 1.54273e+02 2.91398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33392e+04 -1.99649e+03 -1.49903e+05 5.57433e+02 -1.36904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46048e+04 -8.22993e+04 8.51665e+05 3.00624e+02 8.88110e+01 Constr. rmsd 3.13813e-06 DD step 29424999 vol min/aver 0.335 load imb.: force 6.3% pme mesh/force 1.212 Step Time 29425000 58850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14457e+03 2.37884e+04 1.65788e+04 1.73964e+02 2.89491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31849e+04 -1.67474e+03 -1.49968e+05 5.70860e+02 -1.36676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47593e+04 -8.19164e+04 8.51803e+05 3.01476e+02 2.23744e+02 Constr. rmsd 3.13874e-06 DD step 29429999 vol min/aver 0.390 load imb.: force 7.1% pme mesh/force 1.248 Step Time 29430000 58860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52404e+03 2.41864e+04 1.68957e+04 1.98710e+02 2.86624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31575e+04 -2.79180e+03 -1.47846e+05 5.68343e+02 -1.34556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57484e+04 -7.88073e+04 8.51828e+05 3.06921e+02 -1.75687e+02 Constr. rmsd 3.26197e-06 DD step 29434999 vol min/aver 0.419 load imb.: force 7.5% pme mesh/force 1.210 Step Time 29435000 58870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37634e+03 2.36972e+04 1.69179e+04 1.54699e+02 2.86082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31254e+04 -2.32245e+03 -1.49908e+05 5.77489e+02 -1.36772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44197e+04 -8.23518e+04 8.52173e+05 2.99606e+02 6.04807e+01 Constr. rmsd 3.08564e-06 DD step 29439999 vol min/aver 0.394 load imb.: force 5.2% pme mesh/force 1.236 Step Time 29440000 58880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46126e+03 2.39822e+04 1.66796e+04 1.66114e+02 2.76035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27327e+04 -2.40944e+03 -1.48820e+05 5.54749e+02 -1.35357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49286e+04 -8.04287e+04 8.52260e+05 3.02408e+02 -3.82756e+02 Constr. rmsd 3.26941e-06 DD step 29444999 vol min/aver 0.315 load imb.: force 6.9% pme mesh/force 1.232 Step Time 29445000 58890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53240e+03 2.43543e+04 1.70531e+04 1.66028e+02 2.91039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32732e+04 -2.83827e+03 -1.48089e+05 5.62348e+02 -1.34622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44124e+04 -8.02096e+04 8.52451e+05 2.99565e+02 -5.43496e+01 Constr. rmsd 3.25637e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29449999 vol min/aver 0.314! load imb.: force 20.3% pme mesh/force 1.044 Step Time 29450000 58900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37651e+03 2.37909e+04 1.67389e+04 1.73589e+02 2.83184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31033e+04 -2.54653e+03 -1.48961e+05 5.80397e+02 -1.36119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44548e+04 -8.16643e+04 8.52742e+05 2.99799e+02 -1.29807e+02 Constr. rmsd 3.07889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29454999 vol min/aver 0.317! load imb.: force 8.7% pme mesh/force 1.224 Step Time 29455000 58910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45134e+03 2.41766e+04 1.68395e+04 2.12736e+02 2.79271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32877e+04 -2.23396e+03 -1.48579e+05 6.09717e+02 -1.35018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50349e+04 -7.99834e+04 8.52816e+05 3.02993e+02 1.04377e+02 Constr. rmsd 3.17067e-06 DD step 29459999 vol min/aver 0.322 load imb.: force 16.4% pme mesh/force 1.115 Step Time 29460000 58920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31353e+03 2.38723e+04 1.68454e+04 1.60276e+02 2.87093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31306e+04 -2.01644e+03 -1.49063e+05 5.93218e+02 -1.35554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46306e+04 -8.09236e+04 8.52828e+05 3.00767e+02 8.81133e+01 Constr. rmsd 3.23341e-06 DD step 29464999 vol min/aver 0.287 load imb.: force 11.1% pme mesh/force 1.161 Step Time 29465000 58930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50107e+03 2.39290e+04 1.67768e+04 1.70564e+02 2.78232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31124e+04 -2.17280e+03 -1.50129e+05 5.98578e+02 -1.36656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45405e+04 -8.21155e+04 8.53288e+05 3.00271e+02 -2.99546e+02 Constr. rmsd 3.01163e-06 DD step 29469999 vol min/aver 0.329 load imb.: force 5.9% pme mesh/force 1.167 Step Time 29470000 58940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41486e+03 2.41349e+04 1.67125e+04 1.89973e+02 2.87049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35250e+04 -3.01210e+03 -1.48006e+05 5.33357e+02 -1.35687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48864e+04 -8.08005e+04 8.53169e+05 3.02175e+02 2.93194e+02 Constr. rmsd 3.17238e-06 DD step 29474999 vol min/aver 0.308 load imb.: force 15.4% pme mesh/force 1.201 Step Time 29475000 58950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43608e+03 2.43287e+04 1.69603e+04 1.71726e+02 2.80697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33055e+04 -1.85007e+03 -1.48970e+05 5.58057e+02 -1.34864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54145e+04 -7.94490e+04 8.53430e+05 3.05083e+02 -2.96264e+02 Constr. rmsd 3.25687e-06 DD step 29479999 vol min/aver 0.350 load imb.: force 8.6% pme mesh/force 1.200 Step Time 29480000 58960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36381e+03 2.40652e+04 1.66884e+04 2.02330e+02 2.87717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32089e+04 -1.93444e+03 -1.49283e+05 5.66287e+02 -1.35663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57391e+04 -7.99242e+04 8.53612e+05 3.06869e+02 2.52269e+02 Constr. rmsd 3.22730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29484999 vol min/aver 0.241! load imb.: force 8.8% pme mesh/force 1.224 Step Time 29485000 58970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34509e+03 2.42041e+04 1.68022e+04 1.71534e+02 2.78435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33694e+04 -2.56709e+03 -1.47466e+05 5.76746e+02 -1.34518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53244e+04 -7.91940e+04 8.53479e+05 3.04586e+02 -3.05451e+02 Constr. rmsd 3.29756e-06 DD step 29489999 vol min/aver 0.368 load imb.: force 26.7% pme mesh/force 1.009 Step Time 29490000 58980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32305e+03 2.40835e+04 1.66569e+04 1.50693e+02 2.92228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33519e+04 -1.73161e+03 -1.49247e+05 5.71344e+02 -1.35623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57817e+04 -7.98416e+04 8.53913e+05 3.07104e+02 5.88366e+02 Constr. rmsd 3.09980e-06 DD step 29494999 vol min/aver 0.361 load imb.: force 5.9% pme mesh/force 1.256 Step Time 29495000 58990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17986e+03 2.39084e+04 1.67641e+04 1.65624e+02 2.77162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33501e+04 -2.30230e+03 -1.49095e+05 5.78269e+02 -1.36380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47255e+04 -8.16541e+04 8.54102e+05 3.01289e+02 4.58762e+01 Constr. rmsd 3.20269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29499999 vol min/aver 0.291! load imb.: force 7.3% pme mesh/force 1.184 Step Time 29500000 59000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27948e+03 2.40660e+04 1.68784e+04 1.58177e+02 2.84751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35181e+04 -3.05109e+03 -1.48668e+05 5.81269e+02 -1.36426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49624e+04 -8.14638e+04 8.54332e+05 3.02593e+02 -1.48165e+01 Constr. rmsd 3.23776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29504999 vol min/aver 0.291! load imb.: force 6.8% pme mesh/force 1.205 Step Time 29505000 59010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32490e+03 2.43138e+04 1.66339e+04 1.62254e+02 2.81054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36732e+04 -2.49147e+03 -1.48268e+05 5.33394e+02 -1.35654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52230e+04 -8.04313e+04 8.54451e+05 3.04028e+02 2.20975e+02 Constr. rmsd 3.12860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29509999 vol min/aver 0.278! load imb.: force 5.9% pme mesh/force 1.197 Step Time 29510000 59020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45515e+03 2.43232e+04 1.66608e+04 1.63749e+02 2.74152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34410e+04 -2.17899e+03 -1.48995e+05 5.62692e+02 -1.35707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54873e+04 -8.02202e+04 8.54565e+05 3.05483e+02 1.62136e+02 Constr. rmsd 3.17486e-06 DD step 29514999 vol min/aver 0.291 load imb.: force 7.0% pme mesh/force 1.228 Step Time 29515000 59030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42031e+03 2.39874e+04 1.68813e+04 1.75703e+02 2.91722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33228e+04 -2.07611e+03 -1.49548e+05 5.59851e+02 -1.36006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53680e+04 -8.06375e+04 8.54764e+05 3.04827e+02 6.79155e+02 Constr. rmsd 3.28696e-06 DD step 29519999 vol min/aver 0.292 load imb.: force 12.5% pme mesh/force 1.256 Step Time 29520000 59040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40143e+03 2.39980e+04 1.69225e+04 1.69411e+02 2.82151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31682e+04 -2.47910e+03 -1.49050e+05 5.70851e+02 -1.35814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49944e+04 -8.08196e+04 8.54764e+05 3.02770e+02 9.56238e+01 Constr. rmsd 3.15667e-06 DD step 29524999 vol min/aver 0.307 load imb.: force 6.2% pme mesh/force 1.215 Step Time 29525000 59050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43296e+03 2.38038e+04 1.66648e+04 1.48321e+02 2.74997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32048e+04 -2.02729e+03 -1.49424e+05 5.86594e+02 -1.36270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41902e+04 -8.20794e+04 8.54930e+05 2.98342e+02 -6.14095e+01 Constr. rmsd 3.08199e-06 DD step 29529999 vol min/aver 0.308 load imb.: force 7.1% pme mesh/force 1.211 Step Time 29530000 59060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56137e+03 2.39486e+04 1.66544e+04 2.09745e+02 2.84501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30197e+04 -1.91770e+03 -1.49650e+05 5.70297e+02 -1.35798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50898e+04 -8.07080e+04 8.55207e+05 3.03295e+02 -1.38221e+02 Constr. rmsd 3.58723e-06 DD step 29534999 vol min/aver 0.297 load imb.: force 7.7% pme mesh/force 1.226 Step Time 29535000 59070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35087e+03 2.41119e+04 1.67971e+04 1.72268e+02 2.83027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27106e+04 -1.64363e+03 -1.49566e+05 5.54185e+02 -1.35103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52843e+04 -7.98190e+04 8.55335e+05 3.04366e+02 2.88458e+02 Constr. rmsd 3.31072e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29539999 vol min/aver 0.286! load imb.: force 6.2% pme mesh/force 1.219 Step Time 29540000 59080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40413e+03 2.42691e+04 1.67465e+04 1.46106e+02 2.84804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32035e+04 -2.60117e+03 -1.48326e+05 5.87194e+02 -1.35129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60427e+04 -7.90866e+04 8.55574e+05 3.08541e+02 1.00565e+02 Constr. rmsd 3.19710e-06 DD step 29544999 vol min/aver 0.295 load imb.: force 5.3% pme mesh/force 1.232 Step Time 29545000 59090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47957e+03 2.35730e+04 1.67990e+04 1.47544e+02 2.89504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32680e+04 -1.89715e+03 -1.49490e+05 5.82513e+02 -1.36179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50544e+04 -8.11242e+04 8.55489e+05 3.03100e+02 -2.90309e+01 Constr. rmsd 3.16402e-06 DD step 29549999 vol min/aver 0.316 load imb.: force 6.8% pme mesh/force 1.213 Step Time 29550000 59100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43304e+03 2.38714e+04 1.66361e+04 1.58440e+02 2.87177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30432e+04 -2.41862e+03 -1.48604e+05 5.74884e+02 -1.35520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55557e+04 -7.99647e+04 8.55729e+05 3.05860e+02 -1.49250e+02 Constr. rmsd 3.06007e-06 DD step 29554999 vol min/aver 0.308 load imb.: force 7.3% pme mesh/force 1.222 Step Time 29555000 59110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23284e+03 2.38209e+04 1.68796e+04 1.82114e+02 2.82087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32180e+04 -2.45774e+03 -1.49014e+05 5.69303e+02 -1.36184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48736e+04 -8.13105e+04 8.56014e+05 3.02104e+02 2.83903e+02 Constr. rmsd 3.04191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29559999 vol min/aver 0.285! load imb.: force 8.8% pme mesh/force 1.218 Step Time 29560000 59120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31127e+03 2.39624e+04 1.66540e+04 1.85292e+02 2.76330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34241e+04 -2.21222e+03 -1.48800e+05 6.20526e+02 -1.35940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52330e+04 -8.07069e+04 8.55973e+05 3.04083e+02 -1.34898e+02 Constr. rmsd 3.14640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29564999 vol min/aver 0.291! load imb.: force 8.1% pme mesh/force 1.175 Step Time 29565000 59130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37057e+03 2.39443e+04 1.67104e+04 1.79257e+02 2.74199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31643e+04 -2.61383e+03 -1.48717e+05 5.99894e+02 -1.35949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55117e+04 -8.04372e+04 8.56362e+05 3.05618e+02 2.41597e+02 Constr. rmsd 3.35795e-06 DD step 29569999 vol min/aver 0.306 load imb.: force 6.7% pme mesh/force 1.221 Step Time 29570000 59140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43334e+03 2.39165e+04 1.67674e+04 1.86313e+02 2.83628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32400e+04 -2.92185e+03 -1.47647e+05 5.69160e+02 -1.35100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52542e+04 -7.98462e+04 8.56366e+05 3.04200e+02 -1.65833e+02 Constr. rmsd 3.08247e-06 DD step 29574999 vol min/aver 0.319 load imb.: force 4.8% pme mesh/force 1.208 Step Time 29575000 59150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41223e+03 2.41047e+04 1.67226e+04 1.92218e+02 2.79873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32588e+04 -2.26409e+03 -1.49020e+05 6.27292e+02 -1.35685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53537e+04 -8.03311e+04 8.56694e+05 3.04748e+02 3.23513e+02 Constr. rmsd 3.06832e-06 DD step 29579999 vol min/aver 0.341 load imb.: force 4.8% pme mesh/force 1.227 Step Time 29580000 59160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23568e+03 2.40454e+04 1.68480e+04 1.89097e+02 2.90271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30816e+04 -2.37645e+03 -1.49038e+05 5.91362e+02 -1.35683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50431e+04 -8.06404e+04 8.56989e+05 3.03038e+02 6.41132e+02 Constr. rmsd 3.14993e-06 DD step 29584999 vol min/aver 0.334 load imb.: force 7.4% pme mesh/force 1.186 Step Time 29585000 59170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33340e+03 2.40334e+04 1.66720e+04 1.87603e+02 2.71191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32161e+04 -2.32023e+03 -1.49406e+05 5.69618e+02 -1.36434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53466e+04 -8.10878e+04 8.56917e+05 3.04709e+02 -1.05031e+02 Constr. rmsd 3.15726e-06 DD step 29589999 vol min/aver 0.321 load imb.: force 9.7% pme mesh/force 1.197 Step Time 29590000 59180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40081e+03 2.40415e+04 1.69322e+04 1.68503e+02 2.88954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34459e+04 -2.79352e+03 -1.48087e+05 5.50563e+02 -1.35344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52154e+04 -8.01284e+04 8.57222e+05 3.03986e+02 5.31861e+01 Constr. rmsd 3.02983e-06 DD step 29594999 vol min/aver 0.318 load imb.: force 6.6% pme mesh/force 1.203 Step Time 29595000 59190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39640e+03 2.38540e+04 1.68341e+04 1.37627e+02 2.73255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32780e+04 -1.97076e+03 -1.49349e+05 5.69119e+02 -1.36074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54006e+04 -8.06735e+04 8.57240e+05 3.05006e+02 -1.42921e+02 Constr. rmsd 3.16576e-06 DD step 29599999 vol min/aver 0.350 load imb.: force 5.3% pme mesh/force 1.235 Step Time 29600000 59200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57496e+03 2.42461e+04 1.68645e+04 1.62093e+02 2.86091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32153e+04 -2.18826e+03 -1.49194e+05 5.49880e+02 -1.35339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48628e+04 -8.04762e+04 8.57773e+05 3.02045e+02 3.09046e+02 Constr. rmsd 3.12349e-06 DD step 29604999 vol min/aver 0.370 load imb.: force 5.9% pme mesh/force 1.216 Step Time 29605000 59210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39868e+03 2.41076e+04 1.70776e+04 1.73856e+02 2.94045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33959e+04 -1.89624e+03 -1.49225e+05 5.50110e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54374e+04 -7.98310e+04 8.57649e+05 3.05208e+02 -7.96900e+01 Constr. rmsd 3.11270e-06 DD step 29609999 vol min/aver 0.351 load imb.: force 5.2% pme mesh/force 1.204 Step Time 29610000 59220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47376e+03 2.37645e+04 1.67937e+04 1.59426e+02 2.83419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31524e+04 -2.42835e+03 -1.49062e+05 5.60503e+02 -1.36057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51510e+04 -8.09059e+04 8.57784e+05 3.03632e+02 -2.73670e+02 Constr. rmsd 3.27632e-06 DD step 29614999 vol min/aver 0.405 load imb.: force 6.6% pme mesh/force 1.229 Step Time 29615000 59230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23709e+03 2.45055e+04 1.69892e+04 1.82514e+02 2.78782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34938e+04 -2.12577e+03 -1.49363e+05 5.67531e+02 -1.35713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52547e+04 -8.04579e+04 8.58201e+05 3.04203e+02 2.33095e+02 Constr. rmsd 3.14462e-06 DD step 29619999 vol min/aver 0.387 load imb.: force 5.3% pme mesh/force 1.238 Step Time 29620000 59240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43952e+03 2.38358e+04 1.68996e+04 1.41239e+02 2.78833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35264e+04 -2.31791e+03 -1.48539e+05 5.41825e+02 -1.35737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54765e+04 -8.02609e+04 8.58115e+05 3.05424e+02 -2.93580e+02 Constr. rmsd 3.27991e-06 DD step 29624999 vol min/aver 0.358 load imb.: force 6.5% pme mesh/force 1.227 Step Time 29625000 59250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39817e+03 2.40357e+04 1.68625e+04 1.88226e+02 2.85622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34849e+04 -2.08293e+03 -1.48800e+05 5.45456e+02 -1.35481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50896e+04 -8.03916e+04 8.58323e+05 3.03294e+02 1.97193e+01 Constr. rmsd 3.09190e-06 DD step 29629999 vol min/aver 0.321 load imb.: force 5.1% pme mesh/force 1.242 Step Time 29630000 59260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36447e+03 2.37334e+04 1.70657e+04 1.72091e+02 2.83972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34048e+04 -2.41628e+03 -1.48384e+05 5.93376e+02 -1.35436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49247e+04 -8.05112e+04 8.58322e+05 3.02386e+02 -7.54006e+01 Constr. rmsd 3.20442e-06 DD step 29634999 vol min/aver 0.340 load imb.: force 7.8% pme mesh/force 1.252 Step Time 29635000 59270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47032e+03 2.37959e+04 1.70080e+04 1.72492e+02 2.82727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33845e+04 -2.53558e+03 -1.48673e+05 6.08506e+02 -1.35711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55974e+04 -8.01134e+04 8.58553e+05 3.06090e+02 -9.90274e+01 Constr. rmsd 3.22541e-06 DD step 29639999 vol min/aver 0.312 load imb.: force 7.6% pme mesh/force 1.236 Step Time 29640000 59280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44785e+03 2.42252e+04 1.68946e+04 1.83210e+02 2.81081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34099e+04 -2.36265e+03 -1.48486e+05 5.65430e+02 -1.35132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51278e+04 -8.00040e+04 8.58873e+05 3.03504e+02 -1.95247e+02 Constr. rmsd 3.30807e-06 DD step 29644999 vol min/aver 0.325 load imb.: force 6.6% pme mesh/force 1.186 Step Time 29645000 59290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32583e+03 2.38598e+04 1.69882e+04 1.28803e+02 2.86592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37944e+04 -2.44864e+03 -1.48354e+05 5.81700e+02 -1.35847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43128e+04 -8.15340e+04 8.58860e+05 2.99017e+02 -3.55678e+02 Constr. rmsd 3.10355e-06 DD step 29649999 vol min/aver 0.323 load imb.: force 9.3% pme mesh/force 1.214 Step Time 29650000 59300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26847e+03 2.37335e+04 1.68467e+04 1.88822e+02 2.86139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35831e+04 -2.24552e+03 -1.48779e+05 5.71204e+02 -1.36137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50011e+04 -8.11361e+04 8.58997e+05 3.02807e+02 -2.14359e+02 Constr. rmsd 3.25369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29654999 vol min/aver 0.302! load imb.: force 4.0% pme mesh/force 1.232 Step Time 29655000 59310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38001e+03 2.43528e+04 1.68908e+04 1.86856e+02 2.82363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38315e+04 -2.42641e+03 -1.47544e+05 5.32807e+02 -1.34635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51268e+04 -7.95084e+04 8.59359e+05 3.03499e+02 -4.64009e+01 Constr. rmsd 3.24507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29659999 vol min/aver 0.300! load imb.: force 5.2% pme mesh/force 1.248 Step Time 29660000 59320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41625e+03 2.40418e+04 1.68038e+04 1.42514e+02 2.86439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35036e+04 -2.82348e+03 -1.47628e+05 5.96295e+02 -1.35090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47227e+04 -8.03671e+04 8.59370e+05 3.01274e+02 -9.38422e+01 Constr. rmsd 3.20850e-06 DD step 29664999 vol min/aver 0.327 load imb.: force 7.9% pme mesh/force 1.252 Step Time 29665000 59330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21914e+03 2.41567e+04 1.67423e+04 1.67562e+02 2.72869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34948e+04 -2.09927e+03 -1.48913e+05 6.24806e+02 -1.35868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50011e+04 -8.08667e+04 8.59483e+05 3.02806e+02 1.54820e+01 Constr. rmsd 3.12589e-06 DD step 29669999 vol min/aver 0.304 load imb.: force 8.4% pme mesh/force 1.216 Step Time 29670000 59340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34197e+03 2.39485e+04 1.68648e+04 1.49135e+02 2.84736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35937e+04 -2.05267e+03 -1.48361e+05 5.87227e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51310e+04 -8.01369e+04 8.59816e+05 3.03522e+02 5.89545e+02 Constr. rmsd 3.23860e-06 DD step 29674999 vol min/aver 0.323 load imb.: force 12.1% pme mesh/force 1.200 Step Time 29675000 59350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32294e+03 2.39867e+04 1.68922e+04 1.69807e+02 2.81686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35213e+04 -1.35048e+03 -1.49715e+05 5.83752e+02 -1.35815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39504e+04 -8.18642e+04 8.59975e+05 2.97022e+02 4.09377e+02 Constr. rmsd 3.13396e-06 DD step 29679999 vol min/aver 0.347 load imb.: force 9.0% pme mesh/force 1.228 Step Time 29680000 59360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35884e+03 2.39433e+04 1.68652e+04 1.81587e+02 2.82214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37715e+04 -2.15692e+03 -1.48533e+05 5.65210e+02 -1.35725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48958e+04 -8.08292e+04 8.60020e+05 3.02227e+02 -1.39336e+02 Constr. rmsd 3.19203e-06 DD step 29684999 vol min/aver 0.425 load imb.: force 6.5% pme mesh/force 1.198 Step Time 29685000 59370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41676e+03 2.40020e+04 1.69310e+04 1.96946e+02 2.89215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34443e+04 -2.64100e+03 -1.48108e+05 5.27701e+02 -1.35226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47560e+04 -8.04704e+04 8.60293e+05 3.01457e+02 5.63139e+01 Constr. rmsd 3.12132e-06 DD step 29689999 vol min/aver 0.312 load imb.: force 8.9% pme mesh/force 1.184 Step Time 29690000 59380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24202e+03 2.39367e+04 1.70463e+04 1.98169e+02 2.81141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38471e+04 -2.96625e+03 -1.47717e+05 5.41878e+02 -1.35754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60499e+04 -7.97036e+04 8.60531e+05 3.08581e+02 1.06959e+02 Constr. rmsd 3.12313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29694999 vol min/aver 0.329! load imb.: force 6.2% pme mesh/force 1.231 Step Time 29695000 59390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44443e+03 2.39485e+04 1.67512e+04 1.82620e+02 2.78832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35826e+04 -2.35789e+03 -1.47980e+05 5.62585e+02 -1.35243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50864e+04 -8.01568e+04 8.60485e+05 3.03276e+02 -1.84715e+02 Constr. rmsd 3.06532e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29699999 vol min/aver 0.301! load imb.: force 11.3% pme mesh/force 1.221 Step Time 29700000 59400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27593e+03 2.35544e+04 1.68101e+04 1.86951e+02 2.93212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36403e+04 -3.17185e+03 -1.47404e+05 5.67917e+02 -1.35889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44518e+04 -8.14371e+04 8.60684e+05 2.99783e+02 3.23245e+01 Constr. rmsd 3.23899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29704999 vol min/aver 0.298! load imb.: force 6.6% pme mesh/force 1.223 Step Time 29705000 59410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45491e+03 2.39681e+04 1.67475e+04 2.15781e+02 2.79692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31765e+04 -1.58543e+03 -1.48999e+05 6.50753e+02 -1.34927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51049e+04 -7.98223e+04 8.60738e+05 3.03378e+02 -2.12281e+02 Constr. rmsd 3.16737e-06 DD step 29709999 vol min/aver 0.349 load imb.: force 4.3% pme mesh/force 1.219 Step Time 29710000 59420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37313e+03 2.42689e+04 1.69341e+04 1.53931e+02 2.79027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34634e+04 -2.04711e+03 -1.49588e+05 5.62940e+02 -1.36015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43968e+04 -8.16186e+04 8.61030e+05 2.99480e+02 -2.38561e+02 Constr. rmsd 3.12634e-06 DD step 29714999 vol min/aver 0.355 load imb.: force 4.5% pme mesh/force 1.237 Step Time 29715000 59430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42309e+03 2.40555e+04 1.69218e+04 1.71337e+02 2.82133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37983e+04 -2.33839e+03 -1.47971e+05 5.52829e+02 -1.35162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48906e+04 -8.02712e+04 8.60984e+05 3.02198e+02 2.69561e+01 Constr. rmsd 3.17178e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29719999 vol min/aver 0.361! load imb.: force 4.9% pme mesh/force 1.217 Step Time 29720000 59440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46159e+03 2.42047e+04 1.68928e+04 1.73556e+02 2.88400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34458e+04 -2.82132e+03 -1.47855e+05 5.94794e+02 -1.34911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46425e+04 -8.02685e+04 8.61370e+05 3.00832e+02 -1.86786e+02 Constr. rmsd 3.09350e-06 DD step 29724999 vol min/aver 0.396 load imb.: force 10.0% pme mesh/force 1.217 Step Time 29725000 59450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44393e+03 2.43229e+04 1.69233e+04 2.12945e+02 2.78871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35016e+04 -3.06245e+03 -1.47133e+05 6.08082e+02 -1.34397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54170e+04 -7.89801e+04 8.61635e+05 3.05096e+02 6.93380e+01 Constr. rmsd 3.20422e-06 DD step 29729999 vol min/aver 0.384 load imb.: force 7.6% pme mesh/force 1.210 Step Time 29730000 59460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26558e+03 2.36089e+04 1.69745e+04 1.29675e+02 2.80386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38127e+04 -2.86577e+03 -1.47491e+05 5.66734e+02 -1.35820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57367e+04 -8.00835e+04 8.61596e+05 3.06857e+02 -1.09558e+02 Constr. rmsd 3.30696e-06 DD step 29734999 vol min/aver 0.352 load imb.: force 6.7% pme mesh/force 1.180 Step Time 29735000 59470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38861e+03 2.45744e+04 1.69544e+04 2.20626e+02 2.80244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35297e+04 -1.95100e+03 -1.48109e+05 5.87097e+02 -1.34062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52973e+04 -7.87648e+04 8.61672e+05 3.04437e+02 -8.51292e+01 Constr. rmsd 3.19734e-06 DD step 29739999 vol min/aver 0.330 load imb.: force 6.6% pme mesh/force 1.197 Step Time 29740000 59480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38876e+03 2.39433e+04 1.68137e+04 1.79275e+02 2.74962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37219e+04 -2.10427e+03 -1.47654e+05 5.30212e+02 -1.34875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53503e+04 -7.95249e+04 8.61942e+05 3.04729e+02 -1.22387e+02 Constr. rmsd 3.23631e-06 DD step 29744999 vol min/aver 0.360 load imb.: force 6.8% pme mesh/force 1.241 Step Time 29745000 59490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38976e+03 2.42094e+04 1.66733e+04 1.75989e+02 2.78755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33556e+04 -2.05943e+03 -1.49181e+05 5.53750e+02 -1.35807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.35697e+04 -8.22371e+04 8.62103e+05 2.94926e+02 -1.07382e+02 Constr. rmsd 3.08186e-06 DD step 29749999 vol min/aver 0.377 load imb.: force 7.5% pme mesh/force 1.224 Step Time 29750000 59500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35932e+03 2.40996e+04 1.68314e+04 1.22742e+02 2.78119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40389e+04 -1.97232e+03 -1.48369e+05 5.86451e+02 -1.35599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43886e+04 -8.12105e+04 8.62362e+05 2.99435e+02 -9.28820e+01 Constr. rmsd 3.11028e-06 DD step 29754999 vol min/aver 0.380 load imb.: force 6.0% pme mesh/force 1.174 Step Time 29755000 59510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34070e+03 2.38992e+04 1.69288e+04 1.52388e+02 2.79706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36114e+04 -2.37706e+03 -1.49451e+05 5.53928e+02 -1.36768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48647e+04 -8.19030e+04 8.62542e+05 3.02055e+02 -2.46176e+02 Constr. rmsd 3.10084e-06 DD step 29759999 vol min/aver 0.377 load imb.: force 5.2% pme mesh/force 1.180 Step Time 29760000 59520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28324e+03 2.42983e+04 1.68701e+04 1.78257e+02 2.85861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31162e+04 -2.79807e+03 -1.48138e+05 6.00137e+02 -1.34964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50468e+04 -7.99172e+04 8.62566e+05 3.03058e+02 -6.61819e+01 Constr. rmsd 3.12564e-06 DD step 29764999 vol min/aver 0.383 load imb.: force 7.1% pme mesh/force 1.221 Step Time 29765000 59530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29343e+03 2.41273e+04 1.68651e+04 1.43176e+02 2.82184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35159e+04 -2.15476e+03 -1.48416e+05 5.67589e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53421e+04 -7.99257e+04 8.62792e+05 3.04684e+02 -3.68501e+01 Constr. rmsd 3.05091e-06 DD step 29769999 vol min/aver 0.359 load imb.: force 5.7% pme mesh/force 1.259 Step Time 29770000 59540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44109e+03 2.40291e+04 1.68950e+04 1.60021e+02 2.81306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32459e+04 -2.10371e+03 -1.47881e+05 5.52933e+02 -1.34339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50982e+04 -7.92409e+04 8.62752e+05 3.03341e+02 1.78383e+02 Constr. rmsd 3.18722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29774999 vol min/aver 0.299! load imb.: force 7.6% pme mesh/force 1.208 Step Time 29775000 59550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46204e+03 2.37842e+04 1.66594e+04 1.78962e+02 2.79367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33187e+04 -2.61733e+03 -1.48300e+05 6.08858e+02 -1.35749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49006e+04 -8.08483e+04 8.63247e+05 3.02253e+02 6.58659e+01 Constr. rmsd 3.30547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29779999 vol min/aver 0.296! load imb.: force 6.6% pme mesh/force 1.209 Step Time 29780000 59560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47411e+03 2.37864e+04 1.68523e+04 1.63329e+02 2.77477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35634e+04 -1.93756e+03 -1.48821e+05 5.82625e+02 -1.35689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47149e+04 -8.09736e+04 8.63253e+05 3.01231e+02 -6.08800e+01 Constr. rmsd 3.18757e-06 DD step 29784999 vol min/aver 0.336 load imb.: force 6.1% pme mesh/force 1.227 Step Time 29785000 59570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41981e+03 2.37343e+04 1.69330e+04 2.03128e+02 2.71457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34434e+04 -2.63425e+03 -1.49019e+05 5.40406e+02 -1.36551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43116e+04 -8.22397e+04 8.63504e+05 2.99011e+02 -4.73904e+02 Constr. rmsd 3.09814e-06 DD step 29789999 vol min/aver 0.321 load imb.: force 6.4% pme mesh/force 1.236 Step Time 29790000 59580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42868e+03 2.42015e+04 1.68998e+04 1.70745e+02 2.90080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37952e+04 -2.49269e+03 -1.47120e+05 5.61430e+02 -1.34245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51220e+04 -7.91228e+04 8.63340e+05 3.03472e+02 6.62127e+01 Constr. rmsd 3.20162e-06 DD step 29794999 vol min/aver 0.366 load imb.: force 6.0% pme mesh/force 1.234 Step Time 29795000 59590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49690e+03 2.37682e+04 1.69235e+04 1.57208e+02 2.92224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33951e+04 -3.09597e+03 -1.47761e+05 5.78951e+02 -1.35405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48392e+04 -8.05659e+04 8.63554e+05 3.01915e+02 -3.48851e+01 Constr. rmsd 3.16334e-06 DD step 29799999 vol min/aver 0.386 load imb.: force 9.3% pme mesh/force 1.192 Step Time 29800000 59600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48522e+03 2.40958e+04 1.69779e+04 1.75956e+02 2.83225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37863e+04 -2.73035e+03 -1.47334e+05 5.74199e+02 -1.34709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59973e+04 -7.87117e+04 8.63927e+05 3.08291e+02 9.84233e+01 Constr. rmsd 3.31420e-06 DD step 29804999 vol min/aver 0.343 load imb.: force 8.1% pme mesh/force 1.225 Step Time 29805000 59610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26445e+03 2.38699e+04 1.68108e+04 1.62703e+02 2.80929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33113e+04 -2.90104e+03 -1.48794e+05 5.73840e+02 -1.36515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49583e+04 -8.15568e+04 8.64062e+05 3.02571e+02 -3.94366e+02 Constr. rmsd 3.02391e-06 DD step 29809999 vol min/aver 0.367 load imb.: force 5.0% pme mesh/force 1.195 Step Time 29810000 59620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24215e+03 2.43850e+04 1.69501e+04 1.73974e+02 2.76197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33410e+04 -2.55049e+03 -1.48064e+05 5.61789e+02 -1.34881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52854e+04 -7.95954e+04 8.64096e+05 3.04372e+02 8.79300e+01 Constr. rmsd 3.21611e-06 DD step 29814999 vol min/aver 0.358 load imb.: force 7.0% pme mesh/force 1.180 Step Time 29815000 59630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35409e+03 2.40415e+04 1.69447e+04 1.63248e+02 2.80777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33409e+04 -2.53020e+03 -1.47781e+05 6.00523e+02 -1.34740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47850e+04 -7.99552e+04 8.64233e+05 3.01617e+02 -1.87077e+02 Constr. rmsd 3.14672e-06 DD step 29819999 vol min/aver 0.356 load imb.: force 8.0% pme mesh/force 1.198 Step Time 29820000 59640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38048e+03 2.38276e+04 1.69540e+04 1.72261e+02 2.83204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36238e+04 -2.57141e+03 -1.48410e+05 5.64699e+02 -1.35874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47325e+04 -8.11416e+04 8.64555e+05 3.01328e+02 -2.45011e+01 Constr. rmsd 3.13863e-06 DD step 29824999 vol min/aver 0.378 load imb.: force 7.0% pme mesh/force 1.203 Step Time 29825000 59650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30901e+03 2.38038e+04 1.69418e+04 1.97602e+02 2.83198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31060e+04 -2.33179e+03 -1.48774e+05 5.91974e+02 -1.35535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53105e+04 -8.02249e+04 8.64724e+05 3.04510e+02 3.89304e+02 Constr. rmsd 3.28543e-06 DD step 29829999 vol min/aver 0.367 load imb.: force 6.9% pme mesh/force 1.212 Step Time 29830000 59660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15732e+03 2.42065e+04 1.69726e+04 1.68866e+02 2.93005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33376e+04 -2.17551e+03 -1.49013e+05 5.51887e+02 -1.35539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57663e+04 -7.97730e+04 8.64868e+05 3.07020e+02 2.17480e+02 Constr. rmsd 3.20977e-06 DD step 29834999 vol min/aver 0.326 load imb.: force 7.5% pme mesh/force 1.179 Step Time 29835000 59670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46513e+03 2.37379e+04 1.67974e+04 1.78933e+02 2.81430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33236e+04 -2.56836e+03 -1.48742e+05 5.77492e+02 -1.36063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44127e+04 -8.16504e+04 8.65065e+05 2.99567e+02 2.94608e+01 Constr. rmsd 3.00155e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29839999 vol min/aver 0.313! load imb.: force 6.9% pme mesh/force 1.235 Step Time 29840000 59680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16676e+03 2.37865e+04 1.71731e+04 1.60301e+02 2.88121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30633e+04 -2.80300e+03 -1.48771e+05 6.07847e+02 -1.35862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48322e+04 -8.10294e+04 8.65286e+05 3.01877e+02 -3.07389e+02 Constr. rmsd 3.00202e-06 DD step 29844999 vol min/aver 0.347 load imb.: force 7.2% pme mesh/force 1.204 Step Time 29845000 59690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35335e+03 2.42774e+04 1.69304e+04 1.74292e+02 2.77083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33520e+04 -2.38852e+03 -1.49428e+05 6.10962e+02 -1.36051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44766e+04 -8.15749e+04 8.65471e+05 2.99919e+02 -2.71884e+02 Constr. rmsd 3.14228e-06 DD step 29849999 vol min/aver 0.332 load imb.: force 4.4% pme mesh/force 1.217 Step Time 29850000 59700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39872e+03 2.37149e+04 1.67275e+04 1.69873e+02 2.76185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32553e+04 -2.43139e+03 -1.48148e+05 5.95344e+02 -1.35466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48079e+04 -8.06586e+04 8.65461e+05 3.01743e+02 1.68725e+02 Constr. rmsd 3.16463e-06 DD step 29854999 vol min/aver 0.359 load imb.: force 9.3% pme mesh/force 1.178 Step Time 29855000 59710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27383e+03 2.40986e+04 1.70277e+04 1.90837e+02 2.82400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31310e+04 -2.42911e+03 -1.48288e+05 5.45994e+02 -1.34888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45035e+04 -8.03842e+04 8.65675e+05 3.00067e+02 -2.09233e+02 Constr. rmsd 3.16192e-06 DD step 29859999 vol min/aver 0.304 load imb.: force 8.4% pme mesh/force 1.200 Step Time 29860000 59720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35320e+03 2.39011e+04 1.68665e+04 1.70536e+02 2.91417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33231e+04 -2.40786e+03 -1.48574e+05 5.82994e+02 -1.35516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49237e+04 -8.05922e+04 8.65565e+05 3.02381e+02 1.99376e+02 Constr. rmsd 3.09743e-06 DD step 29864999 vol min/aver 0.312 load imb.: force 7.2% pme mesh/force 1.233 Step Time 29865000 59730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31831e+03 2.47147e+04 1.69796e+04 1.75325e+02 2.81637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33589e+04 -1.56229e+03 -1.49113e+05 6.08998e+02 -1.34421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50327e+04 -7.93884e+04 8.65745e+05 3.02980e+02 1.60648e+02 Constr. rmsd 3.17879e-06 DD step 29869999 vol min/aver 0.362 load imb.: force 6.7% pme mesh/force 1.202 Step Time 29870000 59740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37801e+03 2.36760e+04 1.70491e+04 1.57705e+02 2.92353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34326e+04 -2.57552e+03 -1.48231e+05 5.52814e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50755e+04 -8.04260e+04 8.65952e+05 3.03216e+02 2.51105e+02 Constr. rmsd 3.27128e-06 DD step 29874999 vol min/aver 0.381 load imb.: force 5.8% pme mesh/force 1.206 Step Time 29875000 59750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27216e+03 2.39912e+04 1.68727e+04 1.78225e+02 2.84904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34592e+04 -2.02556e+03 -1.48953e+05 5.49038e+02 -1.35726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47763e+04 -8.09495e+04 8.66289e+05 3.01569e+02 3.68464e+02 Constr. rmsd 3.10732e-06 DD step 29879999 vol min/aver 0.326 load imb.: force 4.8% pme mesh/force 1.231 Step Time 29880000 59760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36111e+03 2.38269e+04 1.69015e+04 1.72092e+02 2.82480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34256e+04 -2.02901e+03 -1.48989e+05 6.02136e+02 -1.35755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49486e+04 -8.08061e+04 8.66396e+05 3.02517e+02 7.01281e+01 Constr. rmsd 3.26744e-06 DD step 29884999 vol min/aver 0.318 load imb.: force 7.0% pme mesh/force 1.233 Step Time 29885000 59770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48480e+03 2.37245e+04 1.66879e+04 1.45047e+02 2.82838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35130e+04 -2.95647e+03 -1.48009e+05 5.72842e+02 -1.36035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47362e+04 -8.12984e+04 8.66394e+05 3.01348e+02 -4.53498e+02 Constr. rmsd 3.16619e-06 DD step 29889999 vol min/aver 0.360 load imb.: force 11.2% pme mesh/force 1.248 Step Time 29890000 59780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36981e+03 2.37632e+04 1.67823e+04 1.75093e+02 2.86976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34406e+04 -2.55111e+03 -1.48644e+05 5.39648e+02 -1.36136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45075e+04 -8.16284e+04 8.66659e+05 3.00089e+02 -2.97541e+02 Constr. rmsd 3.25472e-06 DD step 29894999 vol min/aver 0.386 load imb.: force 4.9% pme mesh/force 1.217 Step Time 29895000 59790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45830e+03 2.40642e+04 1.66091e+04 1.60991e+02 2.72598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32003e+04 -2.07525e+03 -1.49443e+05 6.06771e+02 -1.36093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44781e+04 -8.16150e+04 8.66823e+05 2.99927e+02 -4.60716e+02 Constr. rmsd 3.14682e-06 DD step 29899999 vol min/aver 0.350 load imb.: force 6.5% pme mesh/force 1.210 Step Time 29900000 59800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54235e+03 2.45765e+04 1.70282e+04 1.50437e+02 2.80197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37496e+04 -2.52039e+03 -1.47630e+05 5.94071e+02 -1.34206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48584e+04 -7.93476e+04 8.66891e+05 3.02021e+02 -3.46118e+01 Constr. rmsd 3.10668e-06 DD step 29904999 vol min/aver 0.325 load imb.: force 8.3% pme mesh/force 1.203 Step Time 29905000 59810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33973e+03 2.38497e+04 1.68618e+04 1.99093e+02 2.84037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34571e+04 -2.42327e+03 -1.48617e+05 5.30509e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44558e+04 -8.14204e+04 8.67282e+05 2.99805e+02 4.77579e+02 Constr. rmsd 3.00520e-06 DD step 29909999 vol min/aver 0.317 load imb.: force 6.9% pme mesh/force 1.253 Step Time 29910000 59820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46084e+03 2.39141e+04 1.68235e+04 1.85699e+02 2.85000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35717e+04 -1.16911e+03 -1.49795e+05 5.91157e+02 -1.35711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55327e+04 -8.01779e+04 8.67525e+05 3.05733e+02 3.35305e+02 Constr. rmsd 3.22503e-06 DD step 29914999 vol min/aver 0.312 load imb.: force 6.7% pme mesh/force 1.194 Step Time 29915000 59830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14500e+03 2.39669e+04 1.68774e+04 1.75509e+02 2.84900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35431e+04 -2.25854e+03 -1.49276e+05 5.73705e+02 -1.36490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49109e+04 -8.15795e+04 8.67607e+05 3.02310e+02 4.82952e+02 Constr. rmsd 3.28040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29919999 vol min/aver 0.298! load imb.: force 6.8% pme mesh/force 1.227 Step Time 29920000 59840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40174e+03 2.41330e+04 1.69533e+04 1.98284e+02 2.85825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37796e+04 -3.10620e+03 -1.47190e+05 5.69880e+02 -1.34962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60280e+04 -7.89336e+04 8.67672e+05 3.08460e+02 -2.95530e+02 Constr. rmsd 3.22791e-06 DD step 29924999 vol min/aver 0.301 load imb.: force 8.2% pme mesh/force 1.211 Step Time 29925000 59850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23895e+03 2.35150e+04 1.70330e+04 1.69344e+02 2.77932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38113e+04 -2.52848e+03 -1.48545e+05 5.99783e+02 -1.36549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47488e+04 -8.18003e+04 8.67740e+05 3.01418e+02 -6.58969e+01 Constr. rmsd 3.05724e-06 DD step 29929999 vol min/aver 0.328 load imb.: force 6.5% pme mesh/force 1.193 Step Time 29930000 59860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28917e+03 2.38351e+04 1.69263e+04 1.83649e+02 2.83495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34416e+04 -2.48281e+03 -1.48505e+05 5.56104e+02 -1.35804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48443e+04 -8.09600e+04 8.67884e+05 3.01943e+02 -3.39189e+02 Constr. rmsd 3.06749e-06 DD step 29934999 vol min/aver 0.313 load imb.: force 5.8% pme mesh/force 1.179 Step Time 29935000 59870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51660e+03 2.42972e+04 1.68348e+04 1.88016e+02 2.82378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35535e+04 -1.97150e+03 -1.48739e+05 5.64065e+02 -1.35039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46231e+04 -8.04162e+04 8.68085e+05 3.00726e+02 -1.42789e+02 Constr. rmsd 3.15074e-06 DD step 29939999 vol min/aver 0.369 load imb.: force 5.3% pme mesh/force 1.199 Step Time 29940000 59880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37179e+03 2.41422e+04 1.69756e+04 1.54106e+02 2.85004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35258e+04 -2.18713e+03 -1.48369e+05 5.51404e+02 -1.35037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57876e+04 -7.92490e+04 8.68072e+05 3.07137e+02 -1.97234e+02 Constr. rmsd 3.24400e-06 DD step 29944999 vol min/aver 0.364 load imb.: force 6.5% pme mesh/force 1.228 Step Time 29945000 59890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36475e+03 2.36421e+04 1.65688e+04 1.26194e+02 2.80239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33155e+04 -1.53949e+03 -1.50050e+05 5.92059e+02 -1.36809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46178e+04 -8.21912e+04 8.68310e+05 3.00697e+02 1.61475e+02 Constr. rmsd 3.17364e-06 DD step 29949999 vol min/aver 0.332 load imb.: force 8.1% pme mesh/force 1.237 Step Time 29950000 59900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23857e+03 2.37953e+04 1.69864e+04 1.76301e+02 2.83446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37302e+04 -2.51345e+03 -1.48170e+05 5.74708e+02 -1.35808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48535e+04 -8.09544e+04 8.68635e+05 3.01994e+02 -2.34730e+02 Constr. rmsd 3.25028e-06 DD step 29954999 vol min/aver 0.320 load imb.: force 6.7% pme mesh/force 1.236 Step Time 29955000 59910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30283e+03 2.38278e+04 1.69830e+04 1.76364e+02 2.86412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35950e+04 -2.31559e+03 -1.48313e+05 5.33180e+02 -1.35536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51551e+04 -8.03813e+04 8.68750e+05 3.03654e+02 -2.82385e+02 Constr. rmsd 3.11816e-06 DD step 29959999 vol min/aver 0.311 load imb.: force 8.6% pme mesh/force 1.265 Step Time 29960000 59920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30751e+03 2.42836e+04 1.67998e+04 1.98042e+02 2.87115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37452e+04 -2.14747e+03 -1.47723e+05 5.93153e+02 -1.34563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59136e+04 -7.86491e+04 8.68510e+05 3.07830e+02 2.36964e+01 Constr. rmsd 3.21792e-06 DD step 29964999 vol min/aver 0.308 load imb.: force 4.9% pme mesh/force 1.202 Step Time 29965000 59930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36430e+03 2.38087e+04 1.67614e+04 1.74360e+02 2.83004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34784e+04 -1.76360e+03 -1.49185e+05 5.41112e+02 -1.35947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44582e+04 -8.14892e+04 8.68838e+05 2.99818e+02 5.94822e+00 Constr. rmsd 3.09977e-06 DD step 29969999 vol min/aver 0.335 load imb.: force 5.8% pme mesh/force 1.189 Step Time 29970000 59940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14554e+03 2.34583e+04 1.71233e+04 1.62033e+02 2.86076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37847e+04 -1.61934e+03 -1.49642e+05 5.93796e+02 -1.36702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50491e+04 -8.16530e+04 8.69133e+05 3.03071e+02 1.34714e+02 Constr. rmsd 3.26271e-06 DD step 29974999 vol min/aver 0.316 load imb.: force 4.7% pme mesh/force 1.210 Step Time 29975000 59950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46522e+03 2.41778e+04 1.68734e+04 1.69658e+02 2.86916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37951e+04 -1.52058e+03 -1.49080e+05 5.92802e+02 -1.35248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51249e+04 -8.01231e+04 8.69215e+05 3.03488e+02 -4.66855e+00 Constr. rmsd 3.25876e-06 DD step 29979999 vol min/aver 0.314 load imb.: force 5.5% pme mesh/force 1.230 Step Time 29980000 59960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31284e+03 2.39404e+04 1.70219e+04 1.51421e+02 2.79261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39041e+04 -2.08956e+03 -1.48190e+05 5.73512e+02 -1.35391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60944e+04 -7.92962e+04 8.69395e+05 3.08826e+02 -9.47953e+00 Constr. rmsd 3.39534e-06 DD step 29984999 vol min/aver 0.319 load imb.: force 5.5% pme mesh/force 1.248 Step Time 29985000 59970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35603e+03 2.39564e+04 1.70828e+04 1.63418e+02 2.85289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34794e+04 -3.18033e+03 -1.47190e+05 6.12625e+02 -1.34826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63071e+04 -7.85187e+04 8.69428e+05 3.09997e+02 -8.18164e+01 Constr. rmsd 3.34905e-06 DD step 29989999 vol min/aver 0.352 load imb.: force 5.2% pme mesh/force 1.232 Step Time 29990000 59980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26312e+03 2.36614e+04 1.66274e+04 1.54784e+02 2.78501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31268e+04 -2.07577e+03 -1.48906e+05 5.59654e+02 -1.36057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45417e+04 -8.15158e+04 8.69515e+05 3.00277e+02 9.39872e+01 Constr. rmsd 3.19100e-06 DD step 29994999 vol min/aver 0.315 load imb.: force 5.1% pme mesh/force 1.220 Step Time 29995000 59990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57048e+03 2.38600e+04 1.68070e+04 1.60575e+02 2.80721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35009e+04 -2.31552e+03 -1.47954e+05 5.84059e+02 -1.34981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45951e+04 -8.03861e+04 8.69927e+05 3.00571e+02 -1.62343e+02 Constr. rmsd 3.16678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 29999999 vol min/aver 0.294! load imb.: force 6.1% pme mesh/force 1.211 Step Time 30000000 60000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34555e+03 2.35379e+04 1.68658e+04 1.54622e+02 2.82127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35908e+04 -1.73117e+03 -1.49921e+05 5.60328e+02 -1.36957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48017e+04 -8.21556e+04 8.70242e+05 3.01709e+02 3.55057e+02 Constr. rmsd 3.07935e-06 DD step 30004999 vol min/aver 0.316 load imb.: force 9.1% pme mesh/force 1.150 Step Time 30005000 60010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20684e+03 2.38154e+04 1.68990e+04 1.32418e+02 2.84439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36112e+04 -2.36537e+03 -1.48604e+05 5.51661e+02 -1.36131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46906e+04 -8.14402e+04 8.70500e+05 3.01097e+02 2.00068e+02 Constr. rmsd 3.05481e-06 DD step 30009999 vol min/aver 0.327 load imb.: force 5.8% pme mesh/force 1.243 Step Time 30010000 60020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39251e+03 2.39510e+04 1.71444e+04 1.46824e+02 2.78125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36954e+04 -3.02705e+03 -1.48644e+05 5.37743e+02 -1.36413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55898e+04 -8.08233e+04 8.70668e+05 3.06048e+02 -5.36797e+02 Constr. rmsd 3.22159e-06 DD step 30014999 vol min/aver 0.316 load imb.: force 7.0% pme mesh/force 1.206 Step Time 30015000 60030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22045e+03 2.42435e+04 1.69838e+04 1.37947e+02 2.77804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37823e+04 -2.52476e+03 -1.49141e+05 5.37574e+02 -1.36547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48195e+04 -8.17273e+04 8.70888e+05 3.01807e+02 3.86332e+02 Constr. rmsd 3.10990e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30019999 vol min/aver 0.315! load imb.: force 7.2% pme mesh/force 1.230 Step Time 30020000 60040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34495e+03 2.35419e+04 1.69336e+04 1.56927e+02 2.81296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35519e+04 -2.82696e+03 -1.48649e+05 5.84153e+02 -1.36653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47567e+04 -8.18965e+04 8.70944e+05 3.01461e+02 -2.38611e+02 Constr. rmsd 3.19733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30024999 vol min/aver 0.308! load imb.: force 5.2% pme mesh/force 1.246 Step Time 30025000 60050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47011e+03 2.35477e+04 1.68830e+04 1.81157e+02 2.89250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35217e+04 -2.85543e+03 -1.47857e+05 6.00978e+02 -1.35659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44464e+04 -8.12126e+04 8.70731e+05 2.99753e+02 -4.49279e+02 Constr. rmsd 3.00317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30029999 vol min/aver 0.298! load imb.: force 8.2% pme mesh/force 1.220 Step Time 30030000 60060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34555e+03 2.44028e+04 1.68186e+04 1.64517e+02 2.78604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37644e+04 -2.03642e+03 -1.48693e+05 5.67811e+02 -1.35408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52574e+04 -8.01508e+04 8.70907e+05 3.04218e+02 3.70065e+02 Constr. rmsd 3.17353e-06 DD step 30034999 vol min/aver 0.312 load imb.: force 7.9% pme mesh/force 1.203 Step Time 30035000 60070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41447e+03 2.36536e+04 1.66437e+04 2.04859e+02 2.83825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34016e+04 -2.24623e+03 -1.48683e+05 5.89380e+02 -1.35986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41574e+04 -8.18289e+04 8.71078e+05 2.98162e+02 1.52042e+02 Constr. rmsd 3.25960e-06 DD step 30039999 vol min/aver 0.315 load imb.: force 4.3% pme mesh/force 1.226 Step Time 30040000 60080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34637e+03 2.38091e+04 1.68881e+04 1.67591e+02 2.73170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35210e+04 -2.79296e+03 -1.48516e+05 5.71773e+02 -1.36315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46826e+04 -8.16325e+04 8.71308e+05 3.01053e+02 -2.45970e+02 Constr. rmsd 3.18753e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30044999 vol min/aver 0.294! load imb.: force 6.9% pme mesh/force 1.229 Step Time 30045000 60090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57488e+03 2.40286e+04 1.68163e+04 1.94069e+02 2.85209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37392e+04 -1.86113e+03 -1.49232e+05 5.70560e+02 -1.35796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44616e+04 -8.13347e+04 8.71748e+05 2.99836e+02 -4.30449e+01 Constr. rmsd 3.27426e-06 DD step 30049999 vol min/aver 0.326 load imb.: force 4.8% pme mesh/force 1.194 Step Time 30050000 60100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38211e+03 2.41082e+04 1.68407e+04 1.83948e+02 2.84396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34843e+04 -2.21794e+03 -1.48936e+05 5.78272e+02 -1.35701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51024e+04 -8.05989e+04 8.71936e+05 3.03364e+02 -1.85840e+02 Constr. rmsd 3.22315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30054999 vol min/aver 0.296! load imb.: force 7.7% pme mesh/force 1.186 Step Time 30055000 60110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35205e+03 2.44033e+04 1.70895e+04 1.71967e+02 2.81404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35535e+04 -2.29843e+03 -1.48189e+05 5.88875e+02 -1.34621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56337e+04 -7.89874e+04 8.71768e+05 3.06290e+02 2.10069e+02 Constr. rmsd 3.10550e-06 DD step 30059999 vol min/aver 0.330 load imb.: force 6.7% pme mesh/force 1.227 Step Time 30060000 60120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40376e+03 2.40859e+04 1.71654e+04 1.71106e+02 2.81594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34297e+04 -2.68376e+03 -1.47514e+05 5.89112e+02 -1.34397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60392e+04 -7.83575e+04 8.71898e+05 3.08522e+02 -2.81912e+02 Constr. rmsd 3.23658e-06 DD step 30064999 vol min/aver 0.336 load imb.: force 6.4% pme mesh/force 1.202 Step Time 30065000 60130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38505e+03 2.44561e+04 1.68222e+04 1.68353e+02 2.76790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36021e+04 -2.07421e+03 -1.47439e+05 6.10511e+02 -1.33905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50943e+04 -7.88111e+04 8.71758e+05 3.03320e+02 2.03584e+02 Constr. rmsd 3.19179e-06 DD step 30069999 vol min/aver 0.346 load imb.: force 7.7% pme mesh/force 1.208 Step Time 30070000 60140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47248e+03 2.34113e+04 1.69397e+04 1.63340e+02 2.79552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38546e+04 -2.13337e+03 -1.48515e+05 5.98332e+02 -1.36123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50008e+04 -8.11218e+04 8.72238e+05 3.02805e+02 -1.68975e+01 Constr. rmsd 3.12089e-06 DD step 30074999 vol min/aver 0.333 load imb.: force 5.9% pme mesh/force 1.188 Step Time 30075000 60150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25506e+03 2.41054e+04 1.69632e+04 1.68840e+02 2.70955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39606e+04 -2.42100e+03 -1.47674e+05 5.59077e+02 -1.35295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52340e+04 -8.00609e+04 8.72326e+05 3.04089e+02 -8.23696e+01 Constr. rmsd 3.12094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30079999 vol min/aver 0.316! load imb.: force 5.6% pme mesh/force 1.236 Step Time 30080000 60160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47589e+03 2.35614e+04 1.68693e+04 1.95593e+02 2.80990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36197e+04 -2.14951e+03 -1.48800e+05 5.69981e+02 -1.36087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42530e+04 -8.18336e+04 8.72446e+05 2.98688e+02 -3.26900e+02 Constr. rmsd 3.10288e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30084999 vol min/aver 0.301! load imb.: force 6.4% pme mesh/force 1.223 Step Time 30085000 60170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34724e+03 2.41526e+04 1.68935e+04 1.84393e+02 2.77098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38025e+04 -2.14899e+03 -1.48836e+05 5.41264e+02 -1.35897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49528e+04 -8.09442e+04 8.72928e+05 3.02541e+02 -1.18043e+02 Constr. rmsd 3.00932e-06 DD step 30089999 vol min/aver 0.332 load imb.: force 8.6% pme mesh/force 1.185 Step Time 30090000 60180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45313e+03 2.41859e+04 1.68745e+04 2.04953e+02 2.73282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36438e+04 -1.92757e+03 -1.49493e+05 5.30033e+02 -1.36083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48282e+04 -8.12551e+04 8.73102e+05 3.01855e+02 1.53391e+02 Constr. rmsd 3.04582e-06 DD step 30094999 vol min/aver 0.373 load imb.: force 6.0% pme mesh/force 1.221 Step Time 30095000 60190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44921e+03 2.40005e+04 1.70790e+04 1.60322e+02 2.84662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38741e+04 -2.35350e+03 -1.48510e+05 5.41045e+02 -1.35661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42481e+04 -8.14125e+04 8.73084e+05 2.98661e+02 1.74796e+02 Constr. rmsd 3.09469e-06 DD step 30099999 vol min/aver 0.368 load imb.: force 6.7% pme mesh/force 1.192 Step Time 30100000 60200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42779e+03 2.37535e+04 1.66975e+04 1.47568e+02 2.87436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31884e+04 -2.27974e+03 -1.48305e+05 5.75774e+02 -1.35296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58588e+04 -7.94377e+04 8.73171e+05 3.07529e+02 -1.43813e+02 Constr. rmsd 3.37003e-06 DD step 30104999 vol min/aver 0.311 load imb.: force 6.6% pme mesh/force 1.154 Step Time 30105000 60210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39328e+03 2.38059e+04 1.68040e+04 1.81062e+02 2.88242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31118e+04 -1.58393e+03 -1.48799e+05 6.03548e+02 -1.34825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51567e+04 -7.96680e+04 8.73146e+05 3.03663e+02 7.22513e+02 Constr. rmsd 3.12886e-06 DD step 30109999 vol min/aver 0.310 load imb.: force 6.2% pme mesh/force 1.227 Step Time 30110000 60220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39047e+03 2.37586e+04 1.68257e+04 1.71450e+02 2.75481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34871e+04 -2.49607e+03 -1.48251e+05 5.31033e+02 -1.35802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48336e+04 -8.09682e+04 8.73358e+05 3.01884e+02 -3.30392e+02 Constr. rmsd 3.25343e-06 DD step 30114999 vol min/aver 0.360 load imb.: force 9.0% pme mesh/force 1.206 Step Time 30115000 60230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31254e+03 2.39381e+04 1.68469e+04 1.68539e+02 2.77364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33867e+04 -2.04422e+03 -1.48942e+05 5.96824e+02 -1.35737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54475e+04 -8.02891e+04 8.73515e+05 3.05264e+02 -7.75591e+01 Constr. rmsd 3.07288e-06 DD step 30119999 vol min/aver 0.323 load imb.: force 4.6% pme mesh/force 1.204 Step Time 30120000 60240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44789e+03 2.46485e+04 1.68989e+04 1.85426e+02 2.76026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37077e+04 -2.22681e+03 -1.48597e+05 5.74118e+02 -1.35017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55120e+04 -7.95048e+04 8.73712e+05 3.05619e+02 -3.83875e+01 Constr. rmsd 3.09324e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30124999 vol min/aver 0.350! load imb.: force 8.8% pme mesh/force 1.214 Step Time 30125000 60250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21740e+03 2.40378e+04 1.69295e+04 1.61026e+02 2.83637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35316e+04 -2.55768e+03 -1.48444e+05 5.57615e+02 -1.35793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53695e+04 -8.04237e+04 8.73922e+05 3.04835e+02 5.93884e+01 Constr. rmsd 3.29517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30129999 vol min/aver 0.300! load imb.: force 5.1% pme mesh/force 1.194 Step Time 30130000 60260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38133e+03 2.39704e+04 1.68483e+04 1.74945e+02 2.70150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36453e+04 -2.54348e+03 -1.48586e+05 5.29653e+02 -1.36168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44213e+04 -8.17470e+04 8.74365e+05 2.99614e+02 -5.35547e+02 Constr. rmsd 3.05642e-06 DD step 30134999 vol min/aver 0.326 load imb.: force 6.6% pme mesh/force 1.211 Step Time 30135000 60270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49834e+03 2.42880e+04 1.72026e+04 2.00723e+02 2.93029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37258e+04 -2.07241e+03 -1.48699e+05 5.68479e+02 -1.34808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53321e+04 -7.94764e+04 8.74492e+05 3.04629e+02 5.23880e+02 Constr. rmsd 3.19373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30139999 vol min/aver 0.310! load imb.: force 7.7% pme mesh/force 1.179 Step Time 30140000 60280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32024e+03 2.41582e+04 1.69794e+04 1.78169e+02 2.83561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35865e+04 -2.52257e+03 -1.47786e+05 5.76913e+02 -1.34847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46591e+04 -8.01878e+04 8.74368e+05 3.00924e+02 -1.91977e+02 Constr. rmsd 3.07430e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30144999 vol min/aver 0.338! load imb.: force 6.9% pme mesh/force 1.169 Step Time 30145000 60290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33748e+03 2.41041e+04 1.70218e+04 1.82985e+02 2.79501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36648e+04 -2.43543e+03 -1.47641e+05 6.09756e+02 -1.34690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54988e+04 -7.91914e+04 8.74644e+05 3.05547e+02 -8.04170e+01 Constr. rmsd 3.24962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30149999 vol min/aver 0.294! load imb.: force 8.5% pme mesh/force 1.221 Step Time 30150000 60300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44874e+03 2.34915e+04 1.68212e+04 1.73459e+02 2.76661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39336e+04 -2.59563e+03 -1.47817e+05 5.75372e+02 -1.36069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51385e+04 -8.09305e+04 8.74535e+05 3.03563e+02 -1.45910e+02 Constr. rmsd 3.21759e-06 DD step 30154999 vol min/aver 0.310 load imb.: force 8.4% pme mesh/force 1.188 Step Time 30155000 60310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45265e+03 2.41642e+04 1.68670e+04 2.09562e+02 2.81691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39329e+04 -2.23002e+03 -1.48244e+05 5.62436e+02 -1.35334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50669e+04 -8.02673e+04 8.74898e+05 3.03169e+02 -1.98432e+02 Constr. rmsd 3.30561e-06 DD step 30159999 vol min/aver 0.310 load imb.: force 5.6% pme mesh/force 1.234 Step Time 30160000 60320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58328e+03 2.43146e+04 1.69769e+04 1.61051e+02 2.86323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41828e+04 -2.23472e+03 -1.47369e+05 5.39638e+02 -1.34348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46506e+04 -7.96974e+04 8.75226e+05 3.00877e+02 3.50297e+02 Constr. rmsd 3.11400e-06 DD step 30164999 vol min/aver 0.350 load imb.: force 9.3% pme mesh/force 1.194 Step Time 30165000 60330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28180e+03 2.44689e+04 1.70074e+04 1.50308e+02 2.79207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38009e+04 -2.72324e+03 -1.47365e+05 5.76319e+02 -1.34613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49347e+04 -7.96778e+04 8.75163e+05 3.02441e+02 -3.09230e+02 Constr. rmsd 3.03972e-06 DD step 30169999 vol min/aver 0.330 load imb.: force 6.6% pme mesh/force 1.204 Step Time 30170000 60340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47359e+03 2.41327e+04 1.70006e+04 1.51936e+02 2.90694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39619e+04 -2.21356e+03 -1.48324e+05 5.55980e+02 -1.35278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51827e+04 -8.00954e+04 8.75426e+05 3.03806e+02 -2.69658e+02 Constr. rmsd 3.15877e-06 DD step 30174999 vol min/aver 0.319 load imb.: force 4.6% pme mesh/force 1.206 Step Time 30175000 60350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41675e+03 2.39673e+04 1.68421e+04 1.59866e+02 2.70004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37882e+04 -2.40254e+03 -1.47230e+05 5.74541e+02 -1.34760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49535e+04 -7.98064e+04 8.75340e+05 3.02544e+02 1.45856e+02 Constr. rmsd 3.29464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30179999 vol min/aver 0.297! load imb.: force 5.9% pme mesh/force 1.211 Step Time 30180000 60360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49714e+03 2.40266e+04 1.70478e+04 1.67348e+02 2.72918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38405e+04 -2.17173e+03 -1.48547e+05 5.78721e+02 -1.35512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53486e+04 -8.01639e+04 8.75782e+05 3.04720e+02 -1.45483e+02 Constr. rmsd 3.10177e-06 DD step 30184999 vol min/aver 0.315 load imb.: force 5.8% pme mesh/force 1.239 Step Time 30185000 60370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39692e+03 2.44396e+04 1.70651e+04 1.52162e+02 2.82467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38056e+04 -2.46119e+03 -1.47862e+05 5.72907e+02 -1.34678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54158e+04 -7.92620e+04 8.75967e+05 3.05089e+02 2.33751e+02 Constr. rmsd 3.22770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30189999 vol min/aver 0.297! load imb.: force 8.8% pme mesh/force 1.198 Step Time 30190000 60380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37166e+03 2.41128e+04 1.69562e+04 1.37382e+02 2.86921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33734e+04 -1.66058e+03 -1.49420e+05 5.48792e+02 -1.35458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52647e+04 -8.01931e+04 8.76221e+05 3.04258e+02 3.02354e+01 Constr. rmsd 3.19143e-06 DD step 30194999 vol min/aver 0.320 load imb.: force 6.9% pme mesh/force 1.237 Step Time 30195000 60390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46721e+03 2.43696e+04 1.69818e+04 1.52938e+02 2.85297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34405e+04 -3.13543e+03 -1.46867e+05 5.96160e+02 -1.34022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49425e+04 -7.90794e+04 8.76236e+05 3.02484e+02 -2.61654e+02 Constr. rmsd 3.21025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30199999 vol min/aver 0.297! load imb.: force 7.5% pme mesh/force 1.212 Step Time 30200000 60400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51422e+03 2.38332e+04 1.71673e+04 1.50859e+02 2.80673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36270e+04 -2.34186e+03 -1.48454e+05 5.43950e+02 -1.35406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49528e+04 -8.04533e+04 8.76420e+05 3.02541e+02 -6.82658e+01 Constr. rmsd 3.13320e-06 DD step 30204999 vol min/aver 0.313 load imb.: force 5.8% pme mesh/force 1.238 Step Time 30205000 60410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38134e+03 2.42035e+04 1.70031e+04 1.94812e+02 2.93437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35802e+04 -2.58071e+03 -1.48785e+05 5.86112e+02 -1.35643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50118e+04 -8.06308e+04 8.76704e+05 3.02865e+02 1.58375e+02 Constr. rmsd 3.10360e-06 DD step 30209999 vol min/aver 0.306 load imb.: force 7.7% pme mesh/force 1.203 Step Time 30210000 60420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48971e+03 2.41162e+04 1.68890e+04 1.85588e+02 2.74933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36958e+04 -2.25045e+03 -1.47924e+05 5.72856e+02 -1.34868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55178e+04 -7.93503e+04 8.76687e+05 3.05651e+02 2.94098e+02 Constr. rmsd 3.27376e-06 DD step 30214999 vol min/aver 0.328 load imb.: force 10.3% pme mesh/force 1.193 Step Time 30215000 60430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38177e+03 2.36951e+04 1.70045e+04 1.84356e+02 2.78178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37024e+04 -2.33251e+03 -1.49271e+05 5.46576e+02 -1.36712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48418e+04 -8.18701e+04 8.77145e+05 3.01930e+02 2.28451e+02 Constr. rmsd 3.09471e-06 DD step 30219999 vol min/aver 0.324 load imb.: force 6.7% pme mesh/force 1.209 Step Time 30220000 60440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47120e+03 2.38324e+04 1.69802e+04 1.94179e+02 2.84386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36498e+04 -2.55875e+03 -1.48142e+05 5.39877e+02 -1.35489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50283e+04 -8.04603e+04 8.76935e+05 3.02956e+02 -2.87900e+02 Constr. rmsd 3.35402e-06 DD step 30224999 vol min/aver 0.314 load imb.: force 6.9% pme mesh/force 1.200 Step Time 30225000 60450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34118e+03 2.40860e+04 1.67505e+04 1.63465e+02 2.73798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37581e+04 -2.20520e+03 -1.48897e+05 6.01817e+02 -1.36180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57884e+04 -8.03913e+04 8.77144e+05 3.07141e+02 -1.16541e+01 Constr. rmsd 3.22094e-06 DD step 30229999 vol min/aver 0.344 load imb.: force 5.8% pme mesh/force 1.233 Step Time 30230000 60460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27851e+03 2.41667e+04 1.69575e+04 1.71516e+02 2.87330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29532e+04 -3.21002e+03 -1.47768e+05 5.93345e+02 -1.34890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55038e+04 -7.93866e+04 8.77277e+05 3.05574e+02 5.09648e+01 Constr. rmsd 3.09444e-06 DD step 30234999 vol min/aver 0.321 load imb.: force 5.5% pme mesh/force 1.218 Step Time 30235000 60470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63946e+03 2.36637e+04 1.68989e+04 1.75286e+02 2.79604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38424e+04 -2.30906e+03 -1.47831e+05 6.04920e+02 -1.35204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46024e+04 -8.06013e+04 8.77255e+05 3.00612e+02 -3.80865e+02 Constr. rmsd 3.16930e-06 DD step 30239999 vol min/aver 0.307 load imb.: force 5.7% pme mesh/force 1.223 Step Time 30240000 60480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25245e+03 2.40368e+04 1.68223e+04 1.84808e+02 2.82412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34986e+04 -2.65462e+03 -1.47933e+05 5.89452e+02 -1.35376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50106e+04 -8.03655e+04 8.77473e+05 3.02859e+02 -3.05501e+02 Constr. rmsd 3.20405e-06 DD step 30244999 vol min/aver 0.369 load imb.: force 16.4% pme mesh/force 1.205 Step Time 30245000 60490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53745e+03 2.41233e+04 1.69672e+04 2.01814e+02 2.82804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34631e+04 -2.75193e+03 -1.48241e+05 5.62482e+02 -1.35236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50921e+04 -8.01441e+04 8.77800e+05 3.03307e+02 -1.14966e+02 Constr. rmsd 3.21211e-06 DD step 30249999 vol min/aver 0.331 load imb.: force 6.8% pme mesh/force 1.211 Step Time 30250000 60500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36753e+03 2.36607e+04 1.69545e+04 1.63765e+02 2.87916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37415e+04 -2.05333e+03 -1.48714e+05 5.70358e+02 -1.35913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54347e+04 -8.04780e+04 8.78057e+05 3.05194e+02 2.51490e+02 Constr. rmsd 3.26296e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30254999 vol min/aver 0.305! load imb.: force 6.6% pme mesh/force 1.206 Step Time 30255000 60510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41034e+03 2.42017e+04 1.69362e+04 1.54552e+02 2.83722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35616e+04 -2.32054e+03 -1.48109e+05 5.57224e+02 -1.34894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57747e+04 -7.91191e+04 8.78261e+05 3.07066e+02 3.22176e+02 Constr. rmsd 3.27611e-06 DD step 30259999 vol min/aver 0.306 load imb.: force 5.7% pme mesh/force 1.190 Step Time 30260000 60520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47278e+03 2.40606e+04 1.71376e+04 1.92931e+02 2.77873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37593e+04 -2.54854e+03 -1.46958e+05 5.74915e+02 -1.34048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53220e+04 -7.87259e+04 8.78057e+05 3.04573e+02 -1.99905e+02 Constr. rmsd 3.24219e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30264999 vol min/aver 0.303! load imb.: force 4.7% pme mesh/force 1.226 Step Time 30265000 60530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49058e+03 2.39105e+04 1.71468e+04 1.95300e+02 2.75902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35686e+04 -1.98533e+03 -1.48290e+05 5.57157e+02 -1.34785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57722e+04 -7.90126e+04 8.78406e+05 3.07052e+02 -1.82042e+02 Constr. rmsd 3.22962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30269999 vol min/aver 0.298! load imb.: force 7.0% pme mesh/force 1.176 Step Time 30270000 60540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28454e+03 2.36772e+04 1.71220e+04 1.69499e+02 2.74686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40706e+04 -2.61798e+03 -1.48084e+05 5.70778e+02 -1.36202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39642e+04 -8.22377e+04 8.78554e+05 2.97098e+02 -3.63608e+02 Constr. rmsd 3.13246e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30274999 vol min/aver 0.292! load imb.: force 12.2% pme mesh/force 1.188 Step Time 30275000 60550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33823e+03 2.38258e+04 1.68837e+04 1.67833e+02 2.87108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34110e+04 -2.88621e+03 -1.47957e+05 5.59749e+02 -1.35608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43719e+04 -8.12357e+04 8.78615e+05 2.99343e+02 1.24296e+02 Constr. rmsd 3.26640e-06 DD step 30279999 vol min/aver 0.308 load imb.: force 9.4% pme mesh/force 1.201 Step Time 30280000 60560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43708e+03 2.40024e+04 1.67752e+04 1.62737e+02 2.95509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35345e+04 -2.01460e+03 -1.48147e+05 5.74481e+02 -1.34789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56208e+04 -7.91683e+04 8.78949e+05 3.06218e+02 4.82503e+02 Constr. rmsd 3.27589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30284999 vol min/aver 0.302! load imb.: force 7.6% pme mesh/force 1.232 Step Time 30285000 60570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54198e+03 2.40848e+04 1.69653e+04 1.61295e+02 2.80155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35956e+04 -2.00400e+03 -1.47782e+05 6.09418e+02 -1.34218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56694e+04 -7.85483e+04 8.78923e+05 3.06486e+02 -7.55430e+00 Constr. rmsd 3.26559e-06 DD step 30289999 vol min/aver 0.346 load imb.: force 7.0% pme mesh/force 1.213 Step Time 30290000 60580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39028e+03 2.40405e+04 1.68729e+04 1.60083e+02 2.78152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38086e+04 -2.20082e+03 -1.47780e+05 5.60750e+02 -1.34984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48514e+04 -8.01324e+04 8.78997e+05 3.01983e+02 -2.20081e+02 Constr. rmsd 3.02287e-06 DD step 30294999 vol min/aver 0.323 load imb.: force 5.6% pme mesh/force 1.187 Step Time 30295000 60590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42559e+03 2.42308e+04 1.70512e+04 1.86287e+02 2.86856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42640e+04 -2.42332e+03 -1.47603e+05 5.97894e+02 -1.34930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58363e+04 -7.90939e+04 8.79541e+05 3.07405e+02 4.44568e+02 Constr. rmsd 3.20954e-06 DD step 30299999 vol min/aver 0.306 load imb.: force 7.2% pme mesh/force 1.208 Step Time 30300000 60600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50308e+03 2.42835e+04 1.69260e+04 1.75986e+02 2.88398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37295e+04 -2.38101e+03 -1.47964e+05 5.98727e+02 -1.34704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52936e+04 -7.94099e+04 8.79652e+05 3.04417e+02 3.16738e+02 Constr. rmsd 3.27771e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30304999 vol min/aver 0.292! load imb.: force 5.8% pme mesh/force 1.222 Step Time 30305000 60610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46283e+03 2.42303e+04 1.70873e+04 1.56973e+02 2.76946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34625e+04 -2.31117e+03 -1.48263e+05 5.71086e+02 -1.34759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60290e+04 -7.87300e+04 8.79640e+05 3.08466e+02 7.11320e+01 Constr. rmsd 3.27854e-06 DD step 30309999 vol min/aver 0.312 load imb.: force 7.7% pme mesh/force 1.200 Step Time 30310000 60620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30941e+03 2.39918e+04 1.68372e+04 1.75087e+02 2.76948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37188e+04 -2.03443e+03 -1.48611e+05 5.61232e+02 -1.35720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54178e+04 -8.03025e+04 8.79921e+05 3.05101e+02 2.63544e+02 Constr. rmsd 3.11401e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30314999 vol min/aver 0.300! load imb.: force 6.7% pme mesh/force 1.199 Step Time 30315000 60630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43175e+03 2.35256e+04 1.69407e+04 1.78543e+02 2.86515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36041e+04 -1.98139e+03 -1.48371e+05 6.00271e+02 -1.35414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49885e+04 -8.04256e+04 8.79754e+05 3.02737e+02 4.25111e+01 Constr. rmsd 3.22633e-06 DD step 30319999 vol min/aver 0.301 load imb.: force 8.7% pme mesh/force 1.251 Step Time 30320000 60640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21884e+03 2.41755e+04 1.71578e+04 2.15922e+02 2.72941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36627e+04 -2.27871e+03 -1.48768e+05 5.91206e+02 -1.35621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48299e+04 -8.07912e+04 8.80109e+05 3.01864e+02 -1.78016e+02 Constr. rmsd 3.23596e-06 DD step 30324999 vol min/aver 0.320 load imb.: force 6.4% pme mesh/force 1.247 Step Time 30325000 60650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28857e+03 2.41691e+04 1.68936e+04 1.47524e+02 2.93006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37121e+04 -3.02216e+03 -1.47480e+05 5.60753e+02 -1.35224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45657e+04 -8.06587e+04 8.80252e+05 3.00409e+02 1.45574e+02 Constr. rmsd 3.22051e-06 DD step 30329999 vol min/aver 0.310 load imb.: force 6.3% pme mesh/force 1.182 Step Time 30330000 60660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53125e+03 2.39414e+04 1.68393e+04 1.37716e+02 2.76321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35223e+04 -1.95312e+03 -1.48835e+05 6.34898e+02 -1.35462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58241e+04 -7.96384e+04 8.80584e+05 3.07338e+02 -3.78537e+02 Constr. rmsd 3.26124e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30334999 vol min/aver 0.306! load imb.: force 8.9% pme mesh/force 1.193 Step Time 30335000 60670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18728e+03 2.41289e+04 1.67115e+04 2.08707e+02 2.89783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33450e+04 -2.23281e+03 -1.48254e+05 5.60336e+02 -1.35137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54258e+04 -7.97111e+04 8.80744e+05 3.05145e+02 4.26490e+02 Constr. rmsd 3.19231e-06 DD step 30339999 vol min/aver 0.322 load imb.: force 5.3% pme mesh/force 1.179 Step Time 30340000 60680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37301e+03 2.38283e+04 1.69340e+04 1.60876e+02 2.83126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35671e+04 -2.21162e+03 -1.48760e+05 5.86667e+02 -1.35825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50571e+04 -8.07674e+04 8.80783e+05 3.03115e+02 -1.07041e+02 Constr. rmsd 3.13614e-06 DD step 30344999 vol min/aver 0.325 load imb.: force 5.0% pme mesh/force 1.221 Step Time 30345000 60690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18970e+03 2.37161e+04 1.66848e+04 1.56219e+02 2.78986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37542e+04 -2.07426e+03 -1.48382e+05 5.73721e+02 -1.36100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48727e+04 -8.12277e+04 8.81010e+05 3.02100e+02 3.28005e+02 Constr. rmsd 3.20779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30349999 vol min/aver 0.309! load imb.: force 6.3% pme mesh/force 1.221 Step Time 30350000 60700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40156e+03 2.40390e+04 1.68696e+04 1.42372e+02 2.74852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38570e+04 -2.74489e+03 -1.47406e+05 5.39955e+02 -1.35267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53924e+04 -7.98744e+04 8.81212e+05 3.04961e+02 -1.82496e+02 Constr. rmsd 3.16863e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30354999 vol min/aver 0.331! load imb.: force 5.2% pme mesh/force 1.227 Step Time 30355000 60710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48956e+03 2.44356e+04 1.71642e+04 1.63725e+02 2.82139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39938e+04 -3.43689e+03 -1.46411e+05 5.63406e+02 -1.34204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52096e+04 -7.89941e+04 8.81339e+05 3.03955e+02 -1.90630e+02 Constr. rmsd 3.13049e-06 DD step 30359999 vol min/aver 0.314 load imb.: force 6.6% pme mesh/force 1.216 Step Time 30360000 60720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32440e+03 2.37886e+04 1.68315e+04 1.98395e+02 2.86029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35919e+04 -1.84883e+03 -1.49266e+05 5.69473e+02 -1.36134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50026e+04 -8.11312e+04 8.81475e+05 3.02815e+02 1.14821e+02 Constr. rmsd 3.13534e-06 DD step 30364999 vol min/aver 0.322 load imb.: force 5.2% pme mesh/force 1.203 Step Time 30365000 60730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26809e+03 2.36395e+04 1.68527e+04 1.56868e+02 2.89443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39242e+04 -2.33538e+03 -1.48458e+05 5.93956e+02 -1.36312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47125e+04 -8.15997e+04 8.81604e+05 3.01218e+02 1.47513e+02 Constr. rmsd 3.30057e-06 DD step 30369999 vol min/aver 0.305 load imb.: force 6.9% pme mesh/force 1.192 Step Time 30370000 60740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41809e+03 2.37986e+04 1.69526e+04 1.67765e+02 2.87287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39158e+04 -2.02091e+03 -1.48974e+05 5.50575e+02 -1.36150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46548e+04 -8.14952e+04 8.81957e+05 3.00900e+02 8.14517e+01 Constr. rmsd 3.17794e-06 DD step 30374999 vol min/aver 0.316 load imb.: force 6.0% pme mesh/force 1.187 Step Time 30375000 60750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37201e+03 2.38392e+04 1.68212e+04 2.02024e+02 2.79951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40111e+04 -1.97562e+03 -1.49449e+05 5.61678e+02 -1.36840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44847e+04 -8.23551e+04 8.81779e+05 2.99963e+02 -4.85972e+02 Constr. rmsd 3.14487e-06 DD step 30379999 vol min/aver 0.314 load imb.: force 7.7% pme mesh/force 1.204 Step Time 30380000 60760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46205e+03 2.42182e+04 1.69975e+04 1.54924e+02 2.87271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37288e+04 -1.76383e+03 -1.48058e+05 5.80808e+02 -1.34265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54729e+04 -7.87920e+04 8.81695e+05 3.05404e+02 1.08533e+02 Constr. rmsd 3.22507e-06 DD step 30384999 vol min/aver 0.383 load imb.: force 7.0% pme mesh/force 1.238 Step Time 30385000 60770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37496e+03 2.37366e+04 1.68944e+04 1.84461e+02 2.84037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37576e+04 -1.91805e+03 -1.49314e+05 5.78034e+02 -1.36381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45776e+04 -8.18034e+04 8.82138e+05 3.00475e+02 -7.85289e+01 Constr. rmsd 3.14765e-06 DD step 30389999 vol min/aver 0.346 load imb.: force 10.1% pme mesh/force 1.224 Step Time 30390000 60780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41397e+03 2.41029e+04 1.69992e+04 1.77412e+02 2.74251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39109e+04 -2.38269e+03 -1.48071e+05 6.19664e+02 -1.35309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53905e+04 -7.99189e+04 8.82321e+05 3.04951e+02 -3.20874e+02 Constr. rmsd 3.45885e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30394999 vol min/aver 0.305! load imb.: force 5.5% pme mesh/force 1.222 Step Time 30395000 60790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41812e+03 2.39213e+04 1.70012e+04 1.62677e+02 2.87681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38619e+04 -2.02850e+03 -1.48875e+05 5.71968e+02 -1.35814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55539e+04 -8.02597e+04 8.82576e+05 3.05850e+02 -7.10755e+00 Constr. rmsd 3.20171e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30399999 vol min/aver 0.302! load imb.: force 6.1% pme mesh/force 1.206 Step Time 30400000 60800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21574e+03 2.42984e+04 1.69820e+04 1.84552e+02 2.84284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39775e+04 -1.77769e+03 -1.48286e+05 5.87772e+02 -1.34930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49136e+04 -8.00167e+04 8.82558e+05 3.02325e+02 2.07383e+02 Constr. rmsd 3.09985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30404999 vol min/aver 0.298! load imb.: force 5.3% pme mesh/force 1.189 Step Time 30405000 60810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29905e+03 2.41462e+04 1.69518e+04 1.62229e+02 2.75801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39315e+04 -2.42514e+03 -1.48453e+05 6.13367e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49916e+04 -8.08870e+04 8.82925e+05 3.02754e+02 2.91053e+02 Constr. rmsd 3.17741e-06 DD step 30409999 vol min/aver 0.334 load imb.: force 8.3% pme mesh/force 1.208 Step Time 30410000 60820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31779e+03 2.39126e+04 1.69354e+04 1.79644e+02 2.89060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35129e+04 -2.21389e+03 -1.48372e+05 5.32266e+02 -1.35331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44869e+04 -8.08436e+04 8.82883e+05 2.99976e+02 3.45191e+02 Constr. rmsd 3.12154e-06 DD step 30414999 vol min/aver 0.309 load imb.: force 7.8% pme mesh/force 1.189 Step Time 30415000 60830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49363e+03 2.39326e+04 1.69020e+04 1.74381e+02 2.78138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33076e+04 -2.36843e+03 -1.48749e+05 6.07465e+02 -1.35534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45472e+04 -8.09867e+04 8.82990e+05 3.00307e+02 -3.54729e+02 Constr. rmsd 3.08451e-06 DD step 30419999 vol min/aver 0.332 load imb.: force 8.1% pme mesh/force 1.246 Step Time 30420000 60840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47287e+03 2.39000e+04 1.70645e+04 1.52887e+02 2.78219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36739e+04 -2.88803e+03 -1.47976e+05 5.55200e+02 -1.35610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51196e+04 -8.04909e+04 8.83211e+05 3.03459e+02 -3.32907e+01 Constr. rmsd 3.16143e-06 DD step 30424999 vol min/aver 0.319 load imb.: force 7.9% pme mesh/force 1.163 Step Time 30425000 60850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41817e+03 2.44727e+04 1.70791e+04 1.65071e+02 2.74089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37971e+04 -1.74966e+03 -1.48508e+05 6.22454e+02 -1.34556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52261e+04 -7.93302e+04 8.83258e+05 3.04045e+02 2.64865e+02 Constr. rmsd 3.15716e-06 DD step 30429999 vol min/aver 0.338 load imb.: force 6.4% pme mesh/force 1.203 Step Time 30430000 60860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57737e+03 2.43802e+04 1.69539e+04 1.78560e+02 2.86298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35448e+04 -2.34099e+03 -1.47978e+05 5.87415e+02 -1.34324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59740e+04 -7.83495e+04 8.83466e+05 3.08163e+02 1.04614e+01 Constr. rmsd 3.14723e-06 DD step 30434999 vol min/aver 0.318 load imb.: force 6.7% pme mesh/force 1.204 Step Time 30435000 60870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55347e+03 2.35486e+04 1.69779e+04 1.93180e+02 2.79073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37210e+04 -2.63187e+03 -1.48034e+05 5.91317e+02 -1.35732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47602e+04 -8.09716e+04 8.83625e+05 3.01481e+02 -5.07413e+02 Constr. rmsd 3.18162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30439999 vol min/aver 0.290! load imb.: force 5.9% pme mesh/force 1.220 Step Time 30440000 60880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27475e+03 2.39250e+04 1.67989e+04 1.69503e+02 2.82527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35454e+04 -1.98751e+03 -1.49227e+05 5.88897e+02 -1.36178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48851e+04 -8.12927e+04 8.83841e+05 3.02168e+02 9.37522e+01 Constr. rmsd 3.06673e-06 DD step 30444999 vol min/aver 0.338 load imb.: force 9.0% pme mesh/force 1.211 Step Time 30445000 60890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62452e+03 2.36063e+04 1.69173e+04 1.69973e+02 2.84541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38474e+04 -2.70358e+03 -1.48366e+05 5.64670e+02 -1.36189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42964e+04 -8.18927e+04 8.84041e+05 2.98927e+02 -4.34104e+02 Constr. rmsd 3.11525e-06 DD step 30449999 vol min/aver 0.306 load imb.: force 5.6% pme mesh/force 1.230 Step Time 30450000 60900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41307e+03 2.40699e+04 1.70797e+04 1.95599e+02 2.89486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37488e+04 -2.77799e+03 -1.47753e+05 5.68628e+02 -1.35058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53883e+04 -7.96697e+04 8.84229e+05 3.04938e+02 1.69542e+02 Constr. rmsd 3.21081e-06 DD step 30454999 vol min/aver 0.344 load imb.: force 8.3% pme mesh/force 1.210 Step Time 30455000 60910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27693e+03 2.40414e+04 1.69823e+04 1.48492e+02 2.88572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38035e+04 -2.93642e+03 -1.47447e+05 5.61161e+02 -1.35291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43071e+04 -8.09840e+04 8.84264e+05 2.98986e+02 -1.35471e+02 Constr. rmsd 3.06823e-06 DD step 30459999 vol min/aver 0.317 load imb.: force 5.6% pme mesh/force 1.191 Step Time 30460000 60920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47239e+03 2.37869e+04 1.70880e+04 1.42951e+02 2.85533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34116e+04 -2.68990e+03 -1.48026e+05 5.93572e+02 -1.35189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50601e+04 -8.01287e+04 8.84564e+05 3.03132e+02 2.39002e+01 Constr. rmsd 3.22549e-06 DD step 30464999 vol min/aver 0.347 load imb.: force 8.2% pme mesh/force 1.154 Step Time 30465000 60930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42004e+03 2.39708e+04 1.71136e+04 1.59673e+02 2.87850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34082e+04 -2.43960e+03 -1.48274e+05 5.92875e+02 -1.34987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51811e+04 -7.98057e+04 8.84821e+05 3.03798e+02 1.85603e+02 Constr. rmsd 3.12121e-06 DD step 30469999 vol min/aver 0.321 load imb.: force 6.9% pme mesh/force 1.196 Step Time 30470000 60940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45584e+03 2.39386e+04 1.69488e+04 1.57322e+02 2.81269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37224e+04 -1.90713e+03 -1.48534e+05 5.96525e+02 -1.35254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47861e+04 -8.04680e+04 8.84645e+05 3.01623e+02 -2.47900e+01 Constr. rmsd 3.11067e-06 DD step 30474999 vol min/aver 0.385 load imb.: force 24.2% pme mesh/force 1.020 Step Time 30475000 60950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36089e+03 2.35435e+04 1.70204e+04 1.79391e+02 2.84861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36598e+04 -2.21247e+03 -1.48128e+05 5.69456e+02 -1.35478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52083e+04 -8.02698e+04 8.84780e+05 3.03947e+02 -1.88241e+02 Constr. rmsd 3.19791e-06 DD step 30479999 vol min/aver 0.375 load imb.: force 6.7% pme mesh/force 1.155 Step Time 30480000 60960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36673e+03 2.39635e+04 1.68671e+04 1.50515e+02 2.90497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32950e+04 -2.48418e+03 -1.47932e+05 5.84920e+02 -1.34873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55390e+04 -7.93342e+04 8.84840e+05 3.05768e+02 -2.88230e+01 Constr. rmsd 3.30035e-06 DD step 30484999 vol min/aver 0.364 load imb.: force 6.2% pme mesh/force 1.202 Step Time 30485000 60970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24174e+03 2.40947e+04 1.69246e+04 1.86670e+02 2.83625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35980e+04 -2.92386e+03 -1.47781e+05 5.50503e+02 -1.35468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53115e+04 -8.01569e+04 8.85170e+05 3.04515e+02 1.96745e+02 Constr. rmsd 3.25444e-06 DD step 30489999 vol min/aver 0.428 load imb.: force 6.7% pme mesh/force 1.204 Step Time 30490000 60980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34461e+03 2.37584e+04 1.68863e+04 1.35544e+02 2.88851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38134e+04 -2.46777e+03 -1.47766e+05 5.76579e+02 -1.35457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49447e+04 -8.05122e+04 8.85289e+05 3.02496e+02 -5.04661e+02 Constr. rmsd 3.20572e-06 DD step 30494999 vol min/aver 0.399 load imb.: force 7.2% pme mesh/force 1.219 Step Time 30495000 60990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30635e+03 2.39370e+04 1.68419e+04 2.01675e+02 2.82337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34515e+04 -1.96947e+03 -1.48918e+05 5.74951e+02 -1.35654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45829e+04 -8.10714e+04 8.85457e+05 3.00504e+02 1.69800e+01 Constr. rmsd 3.07053e-06 DD step 30499999 vol min/aver 0.377 load imb.: force 6.9% pme mesh/force 1.207 Step Time 30500000 61000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42502e+03 2.39509e+04 1.70239e+04 1.66795e+02 2.92374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36283e+04 -2.45694e+03 -1.47815e+05 5.56243e+02 -1.34853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56500e+04 -7.92032e+04 8.85568e+05 3.06379e+02 -8.18300e+00 Constr. rmsd 3.46247e-06 DD step 30504999 vol min/aver 0.420 load imb.: force 6.0% pme mesh/force 1.201 Step Time 30505000 61010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57333e+03 2.38883e+04 1.71448e+04 1.43596e+02 2.77547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37461e+04 -1.97708e+03 -1.49028e+05 5.89235e+02 -1.35637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45935e+04 -8.10433e+04 8.85798e+05 3.00562e+02 -1.66792e+02 Constr. rmsd 3.09004e-06 DD step 30509999 vol min/aver 0.424 load imb.: force 6.9% pme mesh/force 1.237 Step Time 30510000 61020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41113e+03 2.39686e+04 1.68507e+04 1.66027e+02 2.83976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34808e+04 -2.36671e+03 -1.48384e+05 5.94505e+02 -1.35401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47877e+04 -8.06136e+04 8.85908e+05 3.01632e+02 1.96676e+01 Constr. rmsd 3.21244e-06 DD step 30514999 vol min/aver 0.442 load imb.: force 4.4% pme mesh/force 1.233 Step Time 30515000 61030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24767e+03 2.44283e+04 1.68916e+04 1.63414e+02 2.86870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37828e+04 -1.93275e+03 -1.48358e+05 5.55379e+02 -1.34919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46739e+04 -8.02451e+04 8.85922e+05 3.01005e+02 -1.25828e+02 Constr. rmsd 3.23636e-06 DD step 30519999 vol min/aver 0.355 load imb.: force 4.6% pme mesh/force 1.244 Step Time 30520000 61040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49865e+03 2.41529e+04 1.70680e+04 1.76725e+02 2.84860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32136e+04 -2.87623e+03 -1.47520e+05 5.68644e+02 -1.34297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51491e+04 -7.91474e+04 8.86380e+05 3.03621e+02 -1.11335e+02 Constr. rmsd 3.31008e-06 DD step 30524999 vol min/aver 0.342 load imb.: force 4.7% pme mesh/force 1.196 Step Time 30525000 61050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38574e+03 2.41115e+04 1.68998e+04 1.95125e+02 2.87270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33125e+04 -2.26790e+03 -1.49095e+05 5.60576e+02 -1.35650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46006e+04 -8.10496e+04 8.86696e+05 3.00602e+02 3.79262e+02 Constr. rmsd 3.12127e-06 DD step 30529999 vol min/aver 0.336 load imb.: force 6.0% pme mesh/force 1.253 Step Time 30530000 61060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53170e+03 2.39026e+04 1.67481e+04 1.64017e+02 2.82175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31312e+04 -2.43563e+03 -1.48882e+05 5.44166e+02 -1.35736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41018e+04 -8.16342e+04 8.86675e+05 2.97856e+02 -4.06225e+02 Constr. rmsd 3.15416e-06 DD step 30534999 vol min/aver 0.419 load imb.: force 6.2% pme mesh/force 1.225 Step Time 30535000 61070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51272e+03 2.38085e+04 1.67629e+04 1.69300e+02 2.90731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31928e+04 -2.80889e+03 -1.48785e+05 5.92874e+02 -1.36033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48209e+04 -8.12117e+04 8.86751e+05 3.01814e+02 -1.94319e+02 Constr. rmsd 3.08707e-06 DD step 30539999 vol min/aver 0.347 load imb.: force 5.7% pme mesh/force 1.217 Step Time 30540000 61080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57306e+03 2.40607e+04 1.66636e+04 1.29792e+02 2.72729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31762e+04 -2.30502e+03 -1.48480e+05 6.16022e+02 -1.35191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51681e+04 -8.00228e+04 8.86960e+05 3.03726e+02 -4.29625e+02 Constr. rmsd 3.11761e-06 DD step 30544999 vol min/aver 0.382 load imb.: force 8.0% pme mesh/force 1.202 Step Time 30545000 61090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33593e+03 2.42078e+04 1.68109e+04 2.01905e+02 2.77856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31170e+04 -1.90326e+03 -1.48771e+05 5.83942e+02 -1.34872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53486e+04 -7.95237e+04 8.87150e+05 3.04720e+02 4.01796e+02 Constr. rmsd 3.10840e-06 DD step 30549999 vol min/aver 0.330 load imb.: force 6.5% pme mesh/force 1.186 Step Time 30550000 61100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32888e+03 2.40946e+04 1.70001e+04 1.99356e+02 2.84782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33431e+04 -2.35367e+03 -1.48458e+05 5.72244e+02 -1.35111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47583e+04 -8.03532e+04 8.87458e+05 3.01470e+02 3.35820e+02 Constr. rmsd 3.07230e-06 DD step 30554999 vol min/aver 0.319 load imb.: force 4.6% pme mesh/force 1.238 Step Time 30555000 61110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31357e+03 2.38818e+04 1.66047e+04 1.48072e+02 2.79091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32201e+04 -2.13198e+03 -1.49145e+05 5.80790e+02 -1.36177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50419e+04 -8.11354e+04 8.87545e+05 3.03031e+02 2.30777e+02 Constr. rmsd 3.41235e-06 DD step 30559999 vol min/aver 0.332 load imb.: force 9.1% pme mesh/force 1.183 Step Time 30560000 61120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24255e+03 2.36975e+04 1.68834e+04 1.86696e+02 2.80537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31935e+04 -2.08306e+03 -1.49389e+05 5.72245e+02 -1.36277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49226e+04 -8.13547e+04 8.87521e+05 3.02375e+02 -7.47099e+01 Constr. rmsd 3.21720e-06 DD step 30564999 vol min/aver 0.347 load imb.: force 5.9% pme mesh/force 1.191 Step Time 30565000 61130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54899e+03 2.39727e+04 1.68116e+04 1.69801e+02 2.82803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31747e+04 -1.77350e+03 -1.49097e+05 6.28170e+02 -1.35086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49486e+04 -8.01372e+04 8.87628e+05 3.02518e+02 4.75368e+00 Constr. rmsd 3.11969e-06 DD step 30569999 vol min/aver 0.353 load imb.: force 5.7% pme mesh/force 1.205 Step Time 30570000 61140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37096e+03 2.43197e+04 1.68064e+04 1.64979e+02 2.84279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33255e+04 -2.39018e+03 -1.48979e+05 5.71127e+02 -1.35619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49688e+04 -8.06501e+04 8.88108e+05 3.02629e+02 2.74673e+02 Constr. rmsd 3.09350e-06 DD step 30574999 vol min/aver 0.317 load imb.: force 6.0% pme mesh/force 1.216 Step Time 30575000 61150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32635e+03 2.42747e+04 1.67454e+04 1.68920e+02 2.86816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33628e+04 -2.71360e+03 -1.48189e+05 5.58197e+02 -1.35323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55932e+04 -7.97301e+04 8.88147e+05 3.06066e+02 1.74024e+02 Constr. rmsd 3.28596e-06 DD step 30579999 vol min/aver 0.328 load imb.: force 5.2% pme mesh/force 1.210 Step Time 30580000 61160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37212e+03 2.37360e+04 1.67594e+04 2.04738e+02 2.85254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32028e+04 -2.48292e+03 -1.49309e+05 6.06810e+02 -1.36463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45821e+04 -8.18813e+04 8.88300e+05 3.00500e+02 -2.89302e+02 Constr. rmsd 3.14143e-06 DD step 30584999 vol min/aver 0.344 load imb.: force 5.1% pme mesh/force 1.176 Step Time 30585000 61170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23944e+03 2.38921e+04 1.67681e+04 1.81838e+02 2.90965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32808e+04 -1.72962e+03 -1.49111e+05 6.14496e+02 -1.35516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53477e+04 -8.01684e+04 8.88089e+05 3.04715e+02 4.27889e+02 Constr. rmsd 3.18539e-06 DD step 30589999 vol min/aver 0.382 load imb.: force 5.3% pme mesh/force 1.192 Step Time 30590000 61180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49056e+03 2.38977e+04 1.68224e+04 1.61851e+02 2.86229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31672e+04 -2.49733e+03 -1.48616e+05 5.75565e+02 -1.35471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48615e+04 -8.06091e+04 8.88607e+05 3.02038e+02 -1.65073e+02 Constr. rmsd 3.21815e-06 DD step 30594999 vol min/aver 0.358 load imb.: force 10.5% pme mesh/force 1.187 Step Time 30595000 61190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33536e+03 2.34064e+04 1.66555e+04 1.55470e+02 2.83800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30206e+04 -2.22073e+03 -1.49245e+05 5.52568e+02 -1.36543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50803e+04 -8.14626e+04 8.88744e+05 3.03243e+02 3.77130e+02 Constr. rmsd 3.15457e-06 DD step 30599999 vol min/aver 0.376 load imb.: force 4.3% pme mesh/force 1.176 Step Time 30600000 61200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29010e+03 2.39925e+04 1.67309e+04 1.52641e+02 2.86518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29963e+04 -2.70465e+03 -1.48931e+05 5.84825e+02 -1.36016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49834e+04 -8.10325e+04 8.88869e+05 3.02709e+02 -5.86468e+01 Constr. rmsd 3.18107e-06 DD step 30604999 vol min/aver 0.339 load imb.: force 6.2% pme mesh/force 1.243 Step Time 30605000 61210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26806e+03 2.38522e+04 1.68523e+04 1.84285e+02 2.86641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32680e+04 -2.22723e+03 -1.48970e+05 6.00743e+02 -1.35841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52064e+04 -8.06347e+04 8.88999e+05 3.03937e+02 4.12928e+02 Constr. rmsd 3.05440e-06 DD step 30609999 vol min/aver 0.336 load imb.: force 10.9% pme mesh/force 1.228 Step Time 30610000 61220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36073e+03 2.40579e+04 1.66047e+04 1.71047e+02 2.72393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32517e+04 -2.63382e+03 -1.47736e+05 6.08975e+02 -1.35094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51707e+04 -7.99230e+04 8.89037e+05 3.03740e+02 -7.07244e+02 Constr. rmsd 3.33267e-06 DD step 30614999 vol min/aver 0.340 load imb.: force 9.0% pme mesh/force 1.197 Step Time 30615000 61230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62770e+03 2.38350e+04 1.65630e+04 1.61421e+02 2.81115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31391e+04 -2.44926e+03 -1.48434e+05 5.72444e+02 -1.35451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49035e+04 -8.05476e+04 8.89438e+05 3.02269e+02 -1.02515e+01 Constr. rmsd 3.25478e-06 DD step 30619999 vol min/aver 0.329 load imb.: force 9.1% pme mesh/force 1.184 Step Time 30620000 61240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30621e+03 2.41678e+04 1.68369e+04 1.47190e+02 2.87357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31724e+04 -2.24315e+03 -1.49456e+05 6.07439e+02 -1.35932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47434e+04 -8.11889e+04 8.89621e+05 3.01388e+02 3.28919e+02 Constr. rmsd 3.08016e-06 DD step 30624999 vol min/aver 0.350 load imb.: force 9.3% pme mesh/force 1.177 Step Time 30625000 61250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48521e+03 2.40038e+04 1.69450e+04 1.49680e+02 2.77207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32056e+04 -1.99522e+03 -1.49774e+05 5.82146e+02 -1.36037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51352e+04 -8.09019e+04 8.89856e+05 3.03545e+02 -1.97731e+02 Constr. rmsd 3.19901e-06 DD step 30629999 vol min/aver 0.323 load imb.: force 6.7% pme mesh/force 1.176 Step Time 30630000 61260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47144e+03 2.45486e+04 1.68473e+04 1.55519e+02 2.85025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32590e+04 -2.77635e+03 -1.47903e+05 5.89348e+02 -1.34476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46834e+04 -7.97923e+04 8.89530e+05 3.01057e+02 -2.38009e+01 Constr. rmsd 3.17750e-06 DD step 30634999 vol min/aver 0.334 load imb.: force 7.5% pme mesh/force 1.214 Step Time 30635000 61270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28571e+03 2.43404e+04 1.67284e+04 1.73342e+02 2.88178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30581e+04 -2.57916e+03 -1.48613e+05 5.81673e+02 -1.35258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43582e+04 -8.09003e+04 8.89868e+05 2.99267e+02 8.69433e+00 Constr. rmsd 3.09855e-06 DD step 30639999 vol min/aver 0.310 load imb.: force 6.4% pme mesh/force 1.189 Step Time 30640000 61280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50379e+03 2.42801e+04 1.69085e+04 1.44986e+02 2.88919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34743e+04 -2.62354e+03 -1.46965e+05 6.02277e+02 -1.33734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56437e+04 -7.80904e+04 8.89838e+05 3.06344e+02 5.40206e+01 Constr. rmsd 3.10735e-06 DD step 30644999 vol min/aver 0.301 load imb.: force 5.9% pme mesh/force 1.202 Step Time 30645000 61290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51364e+03 2.40065e+04 1.67243e+04 1.82936e+02 2.81903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33878e+04 -2.13168e+03 -1.48754e+05 6.22271e+02 -1.35405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53896e+04 -8.00157e+04 8.90190e+05 3.04946e+02 1.29856e+02 Constr. rmsd 3.07133e-06 DD step 30649999 vol min/aver 0.315 load imb.: force 7.7% pme mesh/force 1.217 Step Time 30650000 61300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41460e+03 2.39536e+04 1.68259e+04 1.91024e+02 2.75226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31207e+04 -1.65173e+03 -1.49853e+05 6.17397e+02 -1.35871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51848e+04 -8.06860e+04 8.90263e+05 3.03818e+02 9.14967e+00 Constr. rmsd 3.15631e-06 DD step 30654999 vol min/aver 0.336 load imb.: force 6.6% pme mesh/force 1.182 Step Time 30655000 61310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52171e+03 2.40885e+04 1.69171e+04 1.87048e+02 2.80724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35708e+04 -2.51702e+03 -1.48541e+05 5.63917e+02 -1.35544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52458e+04 -8.02979e+04 8.90526e+05 3.04153e+02 -2.04637e+02 Constr. rmsd 3.19875e-06 DD step 30659999 vol min/aver 0.314 load imb.: force 5.7% pme mesh/force 1.206 Step Time 30660000 61320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47675e+03 2.42631e+04 1.68704e+04 2.09171e+02 2.78598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31674e+04 -2.50201e+03 -1.48215e+05 6.06196e+02 -1.34673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57457e+04 -7.89271e+04 8.90745e+05 3.06906e+02 -1.39200e+02 Constr. rmsd 3.19974e-06 DD step 30664999 vol min/aver 0.321 load imb.: force 9.3% pme mesh/force 1.187 Step Time 30665000 61330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41869e+03 2.37343e+04 1.69777e+04 1.33444e+02 2.94889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33761e+04 -1.54118e+03 -1.49296e+05 6.23383e+02 -1.35377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49439e+04 -8.04333e+04 8.90682e+05 3.02492e+02 3.71585e+02 Constr. rmsd 3.09250e-06 DD step 30669999 vol min/aver 0.313 load imb.: force 11.6% pme mesh/force 1.165 Step Time 30670000 61340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25345e+03 2.38998e+04 1.67256e+04 1.57533e+02 2.88015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34000e+04 -2.18708e+03 -1.48863e+05 5.95307e+02 -1.35938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47070e+04 -8.12310e+04 8.90790e+05 3.01187e+02 4.22779e+01 Constr. rmsd 3.06791e-06 DD step 30674999 vol min/aver 0.345 load imb.: force 11.9% pme mesh/force 1.172 Step Time 30675000 61350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50590e+03 2.41244e+04 1.68540e+04 1.71022e+02 2.87232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35065e+04 -2.24956e+03 -1.48703e+05 5.94220e+02 -1.35338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49780e+04 -8.03595e+04 8.91097e+05 3.02680e+02 7.48722e+02 Constr. rmsd 3.19191e-06 DD step 30679999 vol min/aver 0.323 load imb.: force 6.6% pme mesh/force 1.219 Step Time 30680000 61360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30849e+03 2.41312e+04 1.68199e+04 1.79277e+02 2.69880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37830e+04 -2.21638e+03 -1.48642e+05 5.73219e+02 -1.35930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49928e+04 -8.09373e+04 8.91230e+05 3.02761e+02 -2.53714e+02 Constr. rmsd 3.11383e-06 DD step 30684999 vol min/aver 0.307 load imb.: force 5.9% pme mesh/force 1.172 Step Time 30685000 61370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23404e+03 2.36975e+04 1.68548e+04 1.68238e+02 2.76150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33124e+04 -2.51272e+03 -1.49163e+05 5.88531e+02 -1.36684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48848e+04 -8.17991e+04 8.91427e+05 3.02166e+02 -1.85032e+02 Constr. rmsd 3.13589e-06 DD step 30689999 vol min/aver 0.320 load imb.: force 8.7% pme mesh/force 1.181 Step Time 30690000 61380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46788e+03 2.42797e+04 1.68194e+04 1.63391e+02 2.81427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33010e+04 -2.28361e+03 -1.48903e+05 5.96105e+02 -1.35347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54390e+04 -7.99078e+04 8.91726e+05 3.05218e+02 -1.83047e+02 Constr. rmsd 3.13471e-06 DD step 30694999 vol min/aver 0.329 load imb.: force 5.6% pme mesh/force 1.209 Step Time 30695000 61390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39687e+03 2.43613e+04 1.69504e+04 1.61555e+02 2.81493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33319e+04 -2.03956e+03 -1.49040e+05 5.85360e+02 -1.35141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52973e+04 -7.98434e+04 8.91769e+05 3.04437e+02 4.41744e+02 Constr. rmsd 3.12740e-06 DD step 30699999 vol min/aver 0.335 load imb.: force 8.0% pme mesh/force 1.218 Step Time 30700000 61400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54631e+03 2.39023e+04 1.69436e+04 1.67428e+02 2.82046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35404e+04 -2.04477e+03 -1.48716e+05 5.93280e+02 -1.35327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52472e+04 -8.00801e+04 8.91903e+05 3.04162e+02 -2.49206e+02 Constr. rmsd 3.16873e-06 DD step 30704999 vol min/aver 0.299 load imb.: force 6.1% pme mesh/force 1.197 Step Time 30705000 61410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54295e+03 2.39929e+04 1.68804e+04 1.70399e+02 2.78934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35759e+04 -2.70069e+03 -1.48155e+05 5.69489e+02 -1.35486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45547e+04 -8.09309e+04 8.91845e+05 3.00349e+02 -3.48176e+02 Constr. rmsd 3.02635e-06 DD step 30709999 vol min/aver 0.351 load imb.: force 4.5% pme mesh/force 1.213 Step Time 30710000 61420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49068e+03 2.40149e+04 1.69790e+04 2.20312e+02 2.86385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36633e+04 -2.39478e+03 -1.48222e+05 6.35183e+02 -1.35076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47146e+04 -8.03612e+04 8.92274e+05 3.01229e+02 1.17493e+02 Constr. rmsd 3.18275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30714999 vol min/aver 0.305! load imb.: force 4.9% pme mesh/force 1.221 Step Time 30715000 61430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30888e+03 2.41065e+04 1.69641e+04 1.63109e+02 2.77838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38489e+04 -2.78464e+03 -1.48152e+05 6.13459e+02 -1.35851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49840e+04 -8.08673e+04 8.92252e+05 3.02712e+02 -1.59227e+02 Constr. rmsd 3.16396e-06 DD step 30719999 vol min/aver 0.303 load imb.: force 5.5% pme mesh/force 1.214 Step Time 30720000 61440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25234e+03 2.41455e+04 1.69140e+04 1.96916e+02 2.79133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34655e+04 -1.92448e+03 -1.49777e+05 5.57320e+02 -1.36309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49307e+04 -8.13783e+04 8.92438e+05 3.02419e+02 -1.96340e+01 Constr. rmsd 3.20608e-06 DD step 30724999 vol min/aver 0.328 load imb.: force 12.2% pme mesh/force 1.180 Step Time 30725000 61450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46437e+03 2.41363e+04 1.68908e+04 1.84033e+02 2.83122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34362e+04 -1.42300e+03 -1.49308e+05 5.94014e+02 -1.35066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52152e+04 -7.98511e+04 8.92550e+05 3.03985e+02 4.99263e+02 Constr. rmsd 3.07951e-06 DD step 30729999 vol min/aver 0.295 load imb.: force 8.7% pme mesh/force 1.174 Step Time 30730000 61460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21978e+03 2.38198e+04 1.70386e+04 1.58780e+02 2.89223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34901e+04 -1.98641e+03 -1.49434e+05 6.15412e+02 -1.36166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45561e+04 -8.16094e+04 8.92702e+05 3.00356e+02 2.59865e+02 Constr. rmsd 3.11940e-06 DD step 30734999 vol min/aver 0.318 load imb.: force 5.5% pme mesh/force 1.253 Step Time 30735000 61470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34639e+03 2.41716e+04 1.70777e+04 1.72521e+02 2.88034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33516e+04 -2.53215e+03 -1.48389e+05 5.44132e+02 -1.35080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59134e+04 -7.91669e+04 8.92884e+05 3.07829e+02 2.64153e+02 Constr. rmsd 3.22010e-06 Writing checkpoint, step 30737600 at Wed Mar 8 01:27:19 2023 DD step 30739999 vol min/aver 0.318 load imb.: force 7.1% pme mesh/force 1.231 Step Time 30740000 61480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34132e+03 2.41242e+04 1.68904e+04 1.66799e+02 2.73495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35181e+04 -2.04062e+03 -1.48539e+05 6.12814e+02 -1.35227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53225e+04 -7.99049e+04 8.92946e+05 3.04576e+02 1.23909e+02 Constr. rmsd 3.32653e-06 DD step 30744999 vol min/aver 0.295 load imb.: force 7.6% pme mesh/force 1.164 Step Time 30745000 61490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48555e+03 2.41218e+04 1.69345e+04 1.59163e+02 2.79923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37367e+04 -1.64809e+03 -1.48892e+05 5.71906e+02 -1.35205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54715e+04 -7.97332e+04 8.92965e+05 3.05396e+02 -7.90685e+01 Constr. rmsd 3.28172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30749999 vol min/aver 0.343! load imb.: force 6.8% pme mesh/force 1.222 Step Time 30750000 61500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28768e+03 2.37000e+04 1.69941e+04 1.81018e+02 2.81525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34941e+04 -1.55481e+03 -1.49834e+05 5.89111e+02 -1.36315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46046e+04 -8.17108e+04 8.93264e+05 3.00624e+02 3.43834e+02 Constr. rmsd 3.19334e-06 DD step 30754999 vol min/aver 0.336 load imb.: force 4.9% pme mesh/force 1.188 Step Time 30755000 61510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37884e+03 2.42044e+04 1.67354e+04 1.63279e+02 2.89281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34187e+04 -1.93126e+03 -1.49605e+05 5.67808e+02 -1.36012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45465e+04 -8.14656e+04 8.93551e+05 3.00304e+02 3.76504e+02 Constr. rmsd 3.21591e-06 DD step 30759999 vol min/aver 0.326 load imb.: force 5.7% pme mesh/force 1.185 Step Time 30760000 61520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27229e+03 2.42085e+04 1.68339e+04 1.71770e+02 2.81242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32470e+04 -2.54833e+03 -1.48761e+05 5.45581e+02 -1.35712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52190e+04 -8.04926e+04 8.93854e+05 3.04006e+02 6.51776e+01 Constr. rmsd 3.18312e-06 DD step 30764999 vol min/aver 0.312 load imb.: force 7.2% pme mesh/force 1.172 Step Time 30765000 61530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28339e+03 2.37430e+04 1.68544e+04 1.85620e+02 2.80739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33317e+04 -2.47009e+03 -1.49273e+05 6.20375e+02 -1.36581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42267e+04 -8.23540e+04 8.93910e+05 2.98543e+02 -2.21622e+02 Constr. rmsd 3.10142e-06 DD step 30769999 vol min/aver 0.318 load imb.: force 5.6% pme mesh/force 1.183 Step Time 30770000 61540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47284e+03 2.39735e+04 1.68551e+04 1.46705e+02 2.86531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30778e+04 -2.04101e+03 -1.49823e+05 5.81785e+02 -1.36047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42295e+04 -8.18173e+04 8.94297e+05 2.98558e+02 4.03493e+02 Constr. rmsd 3.12824e-06 DD step 30774999 vol min/aver 0.309 load imb.: force 10.2% pme mesh/force 1.126 Step Time 30775000 61550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51881e+03 2.38893e+04 1.69536e+04 2.31715e+02 2.77298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34837e+04 -3.23858e+03 -1.47741e+05 5.84501e+02 -1.35512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50458e+04 -8.04663e+04 8.94279e+05 3.03052e+02 -1.89771e+02 Constr. rmsd 3.20365e-06 DD step 30779999 vol min/aver 0.304 load imb.: force 7.8% pme mesh/force 1.191 Step Time 30780000 61560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23697e+03 2.35132e+04 1.69779e+04 1.60259e+02 2.78492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37522e+04 -1.96405e+03 -1.49281e+05 6.05188e+02 -1.36719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42444e+04 -8.24744e+04 8.94211e+05 2.98641e+02 -4.53593e+02 Constr. rmsd 3.08464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30784999 vol min/aver 0.304! load imb.: force 8.1% pme mesh/force 1.222 Step Time 30785000 61570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43575e+03 2.42935e+04 1.67779e+04 1.54265e+02 2.87485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32935e+04 -2.57684e+03 -1.47748e+05 5.50105e+02 -1.34532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50757e+04 -7.94566e+04 8.94361e+05 3.03217e+02 2.44470e+02 Constr. rmsd 3.22775e-06 DD step 30789999 vol min/aver 0.329 load imb.: force 6.5% pme mesh/force 1.213 Step Time 30790000 61580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41621e+03 2.39276e+04 1.67549e+04 1.62836e+02 2.74560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33890e+04 -2.73088e+03 -1.48593e+05 5.80936e+02 -1.36125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48225e+04 -8.13025e+04 8.94679e+05 3.01823e+02 -4.61008e+02 Constr. rmsd 3.06098e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30794999 vol min/aver 0.295! load imb.: force 5.6% pme mesh/force 1.211 Step Time 30795000 61590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36852e+03 2.43873e+04 1.68326e+04 1.47977e+02 2.85125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29874e+04 -3.05890e+03 -1.48014e+05 5.83043e+02 -1.34890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45019e+04 -8.03879e+04 8.94880e+05 3.00058e+02 6.64121e+01 Constr. rmsd 3.25797e-06 DD step 30799999 vol min/aver 0.308 load imb.: force 5.8% pme mesh/force 1.211 Step Time 30800000 61600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44146e+03 2.40269e+04 1.68502e+04 2.02687e+02 2.87494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32498e+04 -2.11273e+03 -1.49215e+05 5.58944e+02 -1.35622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52441e+04 -8.03780e+04 8.95040e+05 3.04145e+02 4.33347e+02 Constr. rmsd 3.21987e-06 DD step 30804999 vol min/aver 0.305 load imb.: force 7.4% pme mesh/force 1.186 Step Time 30805000 61610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32846e+03 2.34515e+04 1.67479e+04 1.76322e+02 2.94590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33661e+04 -2.03407e+03 -1.49474e+05 5.98354e+02 -1.36626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48924e+04 -8.17334e+04 8.95246e+05 3.02208e+02 3.06576e+02 Constr. rmsd 3.10733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30809999 vol min/aver 0.307! load imb.: force 5.2% pme mesh/force 1.216 Step Time 30810000 61620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42245e+03 2.39761e+04 1.70129e+04 1.86980e+02 2.81714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35950e+04 -2.79423e+03 -1.48759e+05 5.58336e+02 -1.36174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49623e+04 -8.12119e+04 8.95422e+05 3.02593e+02 1.10946e+02 Constr. rmsd 3.25099e-06 DD step 30814999 vol min/aver 0.318 load imb.: force 7.8% pme mesh/force 1.155 Step Time 30815000 61630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39664e+03 2.37806e+04 1.69850e+04 1.57723e+02 2.86406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35200e+04 -2.04898e+03 -1.49482e+05 5.65132e+02 -1.36302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54182e+04 -8.08834e+04 8.95539e+05 3.05103e+02 5.06717e+02 Constr. rmsd 3.20371e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30819999 vol min/aver 0.312! load imb.: force 6.4% pme mesh/force 1.189 Step Time 30820000 61640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40738e+03 2.41469e+04 1.68397e+04 1.95789e+02 2.79359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34505e+04 -2.21345e+03 -1.49371e+05 5.51018e+02 -1.36100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52073e+04 -8.08930e+04 8.95424e+05 3.03942e+02 -3.36387e+02 Constr. rmsd 3.29433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30824999 vol min/aver 0.320! load imb.: force 7.6% pme mesh/force 1.231 Step Time 30825000 61650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22860e+03 2.39108e+04 1.67927e+04 1.67561e+02 2.82773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34343e+04 -2.36134e+03 -1.48716e+05 5.71712e+02 -1.36012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52494e+04 -8.07627e+04 8.95678e+05 3.04173e+02 3.77828e+02 Constr. rmsd 3.21041e-06 DD step 30829999 vol min/aver 0.326 load imb.: force 6.3% pme mesh/force 1.227 Step Time 30830000 61660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51255e+03 2.41391e+04 1.68043e+04 1.54674e+02 2.75704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34387e+04 -2.00855e+03 -1.49255e+05 6.05717e+02 -1.35729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48237e+04 -8.09049e+04 8.95869e+05 3.01830e+02 1.29092e+02 Constr. rmsd 3.18296e-06 DD step 30834999 vol min/aver 0.323 load imb.: force 6.6% pme mesh/force 1.234 Step Time 30835000 61670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37222e+03 2.36504e+04 1.65559e+04 1.71916e+02 2.92061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34533e+04 -2.74049e+03 -1.48562e+05 6.14593e+02 -1.36470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52600e+04 -8.12098e+04 8.96081e+05 3.04232e+02 -1.18536e+02 Constr. rmsd 3.16002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30839999 vol min/aver 0.321! load imb.: force 6.2% pme mesh/force 1.226 Step Time 30840000 61680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55013e+03 2.37939e+04 1.68452e+04 1.67112e+02 2.82477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34386e+04 -2.07089e+03 -1.48939e+05 5.86705e+02 -1.35680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52808e+04 -8.03996e+04 8.96317e+05 3.04346e+02 4.72767e+01 Constr. rmsd 3.15485e-06 DD step 30844999 vol min/aver 0.322 load imb.: force 5.6% pme mesh/force 1.213 Step Time 30845000 61690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34601e+03 2.39540e+04 1.68731e+04 1.91542e+02 2.82761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37144e+04 -2.23211e+03 -1.48567e+05 5.78554e+02 -1.35743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51679e+04 -8.05746e+04 8.96344e+05 3.03725e+02 -2.90363e+02 Constr. rmsd 3.22703e-06 DD step 30849999 vol min/aver 0.340 load imb.: force 6.0% pme mesh/force 1.208 Step Time 30850000 61700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22395e+03 2.42274e+04 1.68360e+04 1.96790e+02 2.74735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37825e+04 -2.62728e+03 -1.47914e+05 5.97865e+02 -1.35494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51546e+04 -8.03396e+04 8.96433e+05 3.03652e+02 2.02101e+02 Constr. rmsd 3.27100e-06 DD step 30854999 vol min/aver 0.399 load imb.: force 6.6% pme mesh/force 1.183 Step Time 30855000 61710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22079e+03 2.37907e+04 1.67611e+04 1.85429e+02 2.79325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31039e+04 -2.16502e+03 -1.49288e+05 6.00188e+02 -1.36206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52487e+04 -8.09572e+04 8.96797e+05 3.04169e+02 6.60667e+01 Constr. rmsd 3.13035e-06 DD step 30859999 vol min/aver 0.374 load imb.: force 5.7% pme mesh/force 1.213 Step Time 30860000 61720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44511e+03 2.42193e+04 1.68919e+04 1.79253e+02 2.90082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35226e+04 -1.80317e+03 -1.48459e+05 5.85645e+02 -1.34562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58877e+04 -7.86748e+04 8.96954e+05 3.07688e+02 4.40090e+02 Constr. rmsd 3.07327e-06 DD step 30864999 vol min/aver 0.341 load imb.: force 5.7% pme mesh/force 1.169 Step Time 30865000 61730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41671e+03 2.38282e+04 1.67430e+04 1.37555e+02 2.81821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36503e+04 -2.33888e+03 -1.48774e+05 5.76967e+02 -1.36242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50941e+04 -8.11479e+04 8.96940e+05 3.03319e+02 -2.24409e+02 Constr. rmsd 3.27699e-06 DD step 30869999 vol min/aver 0.345 load imb.: force 7.6% pme mesh/force 1.219 Step Time 30870000 61740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52060e+03 2.38102e+04 1.67227e+04 1.51628e+02 2.74042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34866e+04 -1.99030e+03 -1.48780e+05 5.82716e+02 -1.35728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56681e+04 -8.00603e+04 8.97200e+05 3.06479e+02 -2.75798e+02 Constr. rmsd 3.25888e-06 DD step 30874999 vol min/aver 0.375 load imb.: force 7.7% pme mesh/force 1.221 Step Time 30875000 61750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36725e+03 2.40173e+04 1.67525e+04 1.58650e+02 2.81356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34062e+04 -2.30800e+03 -1.48694e+05 5.69643e+02 -1.35729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52878e+04 -8.04410e+04 8.97119e+05 3.04385e+02 -4.11606e+02 Constr. rmsd 3.13707e-06 DD step 30879999 vol min/aver 0.328 load imb.: force 5.3% pme mesh/force 1.261 Step Time 30880000 61760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49004e+03 2.40123e+04 1.68520e+04 1.67811e+02 2.84234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35206e+04 -2.37002e+03 -1.48566e+05 5.47211e+02 -1.35545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46993e+04 -8.08459e+04 8.97498e+05 3.01145e+02 -4.50034e+01 Constr. rmsd 3.22899e-06 DD step 30884999 vol min/aver 0.318 load imb.: force 9.2% pme mesh/force 1.236 Step Time 30885000 61770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25321e+03 2.41191e+04 1.66715e+04 1.58027e+02 2.81830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38027e+04 -2.06171e+03 -1.49066e+05 5.91087e+02 -1.36319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54989e+04 -8.08196e+04 8.97629e+05 3.05547e+02 5.67821e+01 Constr. rmsd 3.21851e-06 DD step 30889999 vol min/aver 0.331 load imb.: force 5.0% pme mesh/force 1.218 Step Time 30890000 61780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34822e+03 2.42616e+04 1.68129e+04 1.70878e+02 2.84738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34664e+04 -2.99146e+03 -1.47754e+05 5.57647e+02 -1.35213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53896e+04 -7.98237e+04 8.97919e+05 3.04945e+02 1.70169e+02 Constr. rmsd 3.30573e-06 DD step 30894999 vol min/aver 0.319 load imb.: force 6.6% pme mesh/force 1.222 Step Time 30895000 61790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54150e+03 2.37931e+04 1.68321e+04 1.67037e+02 2.89544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36608e+04 -2.30987e+03 -1.48081e+05 6.07420e+02 -1.35215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46767e+04 -8.05384e+04 8.97716e+05 3.01020e+02 -5.16904e+01 Constr. rmsd 3.08969e-06 DD step 30899999 vol min/aver 0.317 load imb.: force 11.1% pme mesh/force 1.220 Step Time 30900000 61800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43285e+03 2.39474e+04 1.67241e+04 1.69466e+02 2.85421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35511e+04 -1.96274e+03 -1.49221e+05 5.86617e+02 -1.36020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50290e+04 -8.09910e+04 8.98257e+05 3.02960e+02 3.26938e+02 Constr. rmsd 3.22298e-06 DD step 30904999 vol min/aver 0.363 load imb.: force 5.9% pme mesh/force 1.196 Step Time 30905000 61810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18955e+03 2.40068e+04 1.68380e+04 1.65899e+02 2.87133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37384e+04 -2.40909e+03 -1.48625e+05 5.60766e+02 -1.36140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57735e+04 -8.03662e+04 8.98329e+05 3.07059e+02 1.36398e+02 Constr. rmsd 3.18619e-06 DD step 30909999 vol min/aver 0.332 load imb.: force 4.8% pme mesh/force 1.166 Step Time 30910000 61820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30894e+03 2.38024e+04 1.68504e+04 1.60001e+02 2.82050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35121e+04 -2.12435e+03 -1.49141e+05 5.50430e+02 -1.36285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55352e+04 -8.07498e+04 8.98443e+05 3.05747e+02 4.52574e+02 Constr. rmsd 3.20327e-06 DD step 30914999 vol min/aver 0.342 load imb.: force 6.1% pme mesh/force 1.246 Step Time 30915000 61830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29964e+03 2.42048e+04 1.66639e+04 1.58927e+02 2.71398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33118e+04 -1.93121e+03 -1.49379e+05 5.64528e+02 -1.36016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52749e+04 -8.07410e+04 8.98389e+05 3.04314e+02 1.56363e+02 Constr. rmsd 3.02387e-06 DD step 30919999 vol min/aver 0.334 load imb.: force 6.6% pme mesh/force 1.214 Step Time 30920000 61840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34964e+03 2.37099e+04 1.67620e+04 1.66564e+02 2.83131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36135e+04 -3.05841e+03 -1.47614e+05 5.81389e+02 -1.35886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47646e+04 -8.11210e+04 8.98706e+05 3.01504e+02 -4.33179e+02 Constr. rmsd 3.07809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30924999 vol min/aver 0.321! load imb.: force 7.4% pme mesh/force 1.200 Step Time 30925000 61850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44127e+03 2.39685e+04 1.67010e+04 2.10315e+02 2.84455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35602e+04 -1.81211e+03 -1.49058e+05 5.66776e+02 -1.35698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47453e+04 -8.09526e+04 8.99032e+05 3.01398e+02 7.37201e+01 Constr. rmsd 3.04325e-06 DD step 30929999 vol min/aver 0.347 load imb.: force 7.4% pme mesh/force 1.177 Step Time 30930000 61860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34407e+03 2.38890e+04 1.67825e+04 1.93403e+02 2.79411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34786e+04 -2.44922e+03 -1.48723e+05 5.72258e+02 -1.36075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55005e+04 -8.05746e+04 8.99063e+05 3.05556e+02 -2.08863e+02 Constr. rmsd 3.18963e-06 DD step 30934999 vol min/aver 0.340 load imb.: force 6.8% pme mesh/force 1.215 Step Time 30935000 61870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47952e+03 2.40916e+04 1.65550e+04 1.90581e+02 2.83159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35719e+04 -2.47888e+03 -1.48231e+05 6.03374e+02 -1.35530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49774e+04 -8.05531e+04 8.99218e+05 3.02676e+02 6.42063e+01 Constr. rmsd 3.15620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30939999 vol min/aver 0.334! load imb.: force 9.8% pme mesh/force 1.230 Step Time 30940000 61880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44234e+03 2.45401e+04 1.66555e+04 2.10138e+02 2.81055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39538e+04 -2.21739e+03 -1.48243e+05 5.92438e+02 -1.35163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56617e+04 -7.95015e+04 8.99387e+05 3.06444e+02 2.03583e+02 Constr. rmsd 3.12808e-06 DD step 30944999 vol min/aver 0.333 load imb.: force 8.3% pme mesh/force 1.212 Step Time 30945000 61890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46722e+03 2.37811e+04 1.67629e+04 1.67978e+02 2.69941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35398e+04 -1.85926e+03 -1.49982e+05 5.77371e+02 -1.36925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46918e+04 -8.22330e+04 8.99500e+05 3.01104e+02 -9.42696e+01 Constr. rmsd 2.98624e-06 DD step 30949999 vol min/aver 0.333 load imb.: force 9.0% pme mesh/force 1.143 Step Time 30950000 61900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42638e+03 2.35679e+04 1.66944e+04 1.52163e+02 2.76235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34588e+04 -1.82769e+03 -1.49747e+05 5.62063e+02 -1.36869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47620e+04 -8.21067e+04 8.99794e+05 3.01490e+02 1.15573e+02 Constr. rmsd 3.07974e-06 DD step 30954999 vol min/aver 0.346 load imb.: force 4.5% pme mesh/force 1.213 Step Time 30955000 61910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31060e+03 2.38916e+04 1.67452e+04 1.71680e+02 2.86974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32750e+04 -2.86196e+03 -1.48253e+05 5.82428e+02 -1.35818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56675e+04 -8.01509e+04 8.99696e+05 3.06475e+02 -2.62183e+02 Constr. rmsd 3.27960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30959999 vol min/aver 0.314! load imb.: force 5.9% pme mesh/force 1.200 Step Time 30960000 61920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29869e+03 2.41236e+04 1.68060e+04 1.73284e+02 2.76182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34133e+04 -1.95417e+03 -1.48914e+05 5.36622e+02 -1.35581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48884e+04 -8.06926e+04 8.99806e+05 3.02186e+02 1.64264e+02 Constr. rmsd 3.26836e-06 DD step 30964999 vol min/aver 0.359 load imb.: force 6.9% pme mesh/force 1.187 Step Time 30965000 61930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52995e+03 2.41580e+04 1.66173e+04 1.65636e+02 2.77073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34259e+04 -2.60326e+03 -1.48411e+05 6.03468e+02 -1.35595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53703e+04 -8.02246e+04 9.00086e+05 3.04839e+02 -1.05735e+02 Constr. rmsd 3.17558e-06 DD step 30969999 vol min/aver 0.384 load imb.: force 6.4% pme mesh/force 1.168 Step Time 30970000 61940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24239e+03 2.39211e+04 1.66169e+04 1.93950e+02 2.83630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32869e+04 -2.21954e+03 -1.48821e+05 6.15372e+02 -1.35901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38132e+04 -8.20881e+04 9.00429e+05 2.96266e+02 5.68083e+02 Constr. rmsd 3.03716e-06 DD step 30974999 vol min/aver 0.424 load imb.: force 7.3% pme mesh/force 1.200 Step Time 30975000 61950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58741e+03 2.40757e+04 1.67103e+04 1.85192e+02 2.78003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34372e+04 -2.19550e+03 -1.48032e+05 5.40900e+02 -1.34785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52314e+04 -7.95539e+04 9.00366e+05 3.04075e+02 -1.89023e+02 Constr. rmsd 3.20536e-06 DD step 30979999 vol min/aver 0.391 load imb.: force 6.6% pme mesh/force 1.224 Step Time 30980000 61960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76023e+03 2.40667e+04 1.67972e+04 1.56721e+02 2.77806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36210e+04 -1.85173e+03 -1.49027e+05 5.97963e+02 -1.35343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44054e+04 -8.09374e+04 9.00554e+05 2.99527e+02 -2.83685e+02 Constr. rmsd 3.14709e-06 DD step 30984999 vol min/aver 0.416 load imb.: force 6.6% pme mesh/force 1.217 Step Time 30985000 61970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47131e+03 2.37075e+04 1.67603e+04 1.40763e+02 2.76108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35870e+04 -2.17527e+03 -1.49357e+05 5.63604e+02 -1.36714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49420e+04 -8.17723e+04 9.00602e+05 3.02481e+02 -7.84174e+01 Constr. rmsd 3.23150e-06 DD step 30989999 vol min/aver 0.395 load imb.: force 6.1% pme mesh/force 1.200 Step Time 30990000 61980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21014e+03 2.39256e+04 1.68956e+04 1.81850e+02 2.85237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39152e+04 -1.94089e+03 -1.48164e+05 5.74980e+02 -1.35380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48754e+04 -8.05043e+04 9.00742e+05 3.02115e+02 1.91563e+02 Constr. rmsd 3.25091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30994999 vol min/aver 0.318! load imb.: force 15.4% pme mesh/force 1.189 Step Time 30995000 61990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32245e+03 2.39183e+04 1.69645e+04 1.48922e+02 2.90475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39041e+04 -2.49212e+03 -1.48384e+05 5.61355e+02 -1.35960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56207e+04 -8.03393e+04 9.00967e+05 3.06218e+02 3.03592e+01 Constr. rmsd 3.24373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30999999 vol min/aver 0.310! load imb.: force 6.4% pme mesh/force 1.233 Step Time 31000000 62000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31727e+03 2.40664e+04 1.68338e+04 1.66584e+02 2.76403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36335e+04 -2.50627e+03 -1.48601e+05 5.71034e+02 -1.36021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52055e+04 -8.08157e+04 9.01115e+05 3.03932e+02 -4.02288e+02 Constr. rmsd 3.19143e-06 DD step 31004999 vol min/aver 0.329 load imb.: force 5.7% pme mesh/force 1.208 Step Time 31005000 62010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41326e+03 2.41044e+04 1.69728e+04 2.06656e+02 2.82592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36192e+04 -2.53777e+03 -1.48650e+05 5.52321e+02 -1.35731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54808e+04 -8.02506e+04 9.01557e+05 3.05448e+02 1.12436e+02 Constr. rmsd 3.31789e-06 DD step 31009999 vol min/aver 0.318 load imb.: force 5.8% pme mesh/force 1.239 Step Time 31010000 62020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37654e+03 2.43225e+04 1.69712e+04 2.04696e+02 2.81920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36122e+04 -2.97964e+03 -1.47826e+05 5.97625e+02 -1.35127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50497e+04 -8.00769e+04 9.01929e+05 3.03074e+02 -2.80918e+01 Constr. rmsd 3.20289e-06 DD step 31014999 vol min/aver 0.321 load imb.: force 6.5% pme mesh/force 1.215 Step Time 31015000 62030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51801e+03 2.40960e+04 1.69812e+04 1.63279e+02 2.81072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36791e+04 -1.90939e+03 -1.48112e+05 5.72714e+02 -1.34558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56648e+04 -7.88933e+04 9.01474e+05 3.06461e+02 1.43203e+00 Constr. rmsd 3.29172e-06 DD step 31019999 vol min/aver 0.328 load imb.: force 7.6% pme mesh/force 1.188 Step Time 31020000 62040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30835e+03 2.46519e+04 1.69055e+04 1.35120e+02 2.79282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38370e+04 -2.17258e+03 -1.48399e+05 5.46590e+02 -1.35069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50561e+04 -8.00127e+04 9.01951e+05 3.03109e+02 -6.95299e+01 Constr. rmsd 3.17091e-06 DD step 31024999 vol min/aver 0.354 load imb.: force 6.2% pme mesh/force 1.213 Step Time 31025000 62050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11914e+03 2.39005e+04 1.68511e+04 1.98477e+02 2.80517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37993e+04 -2.44666e+03 -1.48882e+05 5.90086e+02 -1.36664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49935e+04 -8.16701e+04 9.02305e+05 3.02765e+02 3.11835e+02 Constr. rmsd 2.96225e-06 DD step 31029999 vol min/aver 0.337 load imb.: force 6.8% pme mesh/force 1.197 Step Time 31030000 62060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47248e+03 2.40681e+04 1.68497e+04 2.02298e+02 2.84999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38501e+04 -2.75166e+03 -1.47898e+05 5.84922e+02 -1.35472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52462e+04 -8.02261e+04 9.02238e+05 3.04156e+02 -1.26143e+02 Constr. rmsd 2.99473e-06 DD step 31034999 vol min/aver 0.364 load imb.: force 7.0% pme mesh/force 1.181 Step Time 31035000 62070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57496e+03 2.42024e+04 1.69115e+04 1.63819e+02 2.82053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35000e+04 -2.60341e+03 -1.48134e+05 5.75697e+02 -1.34989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53627e+04 -7.96263e+04 9.02321e+05 3.04797e+02 -6.09462e+02 Constr. rmsd 3.20433e-06 DD step 31039999 vol min/aver 0.392 load imb.: force 8.1% pme mesh/force 1.182 Step Time 31040000 62080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27746e+03 2.37962e+04 1.68685e+04 1.64873e+02 2.77872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37521e+04 -2.13881e+03 -1.47862e+05 5.99834e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46965e+04 -8.05712e+04 9.02382e+05 3.01130e+02 2.08897e+02 Constr. rmsd 3.16160e-06 DD step 31044999 vol min/aver 0.309 load imb.: force 7.0% pme mesh/force 1.223 Step Time 31045000 62090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60820e+03 2.39721e+04 1.69411e+04 1.69609e+02 2.73830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35944e+04 -2.59123e+03 -1.48160e+05 5.55449e+02 -1.35361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50750e+04 -8.02862e+04 9.02689e+05 3.03213e+02 -6.39419e+02 Constr. rmsd 3.09202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31049999 vol min/aver 0.320! load imb.: force 10.5% pme mesh/force 1.192 Step Time 31050000 62100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32217e+03 2.37150e+04 1.68037e+04 1.94747e+02 2.92265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37095e+04 -2.29926e+03 -1.49101e+05 5.87833e+02 -1.36564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47620e+04 -8.18019e+04 9.03024e+05 3.01490e+02 3.12180e+02 Constr. rmsd 3.15388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31054999 vol min/aver 0.317! load imb.: force 6.8% pme mesh/force 1.197 Step Time 31055000 62110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45669e+03 2.42840e+04 1.67847e+04 1.94393e+02 2.82515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36123e+04 -2.13555e+03 -1.48417e+05 5.70532e+02 -1.35049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53557e+04 -7.96938e+04 9.02908e+05 3.04759e+02 2.58893e+02 Constr. rmsd 3.17944e-06 DD step 31059999 vol min/aver 0.319 load imb.: force 6.9% pme mesh/force 1.183 Step Time 31060000 62120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26650e+03 2.37087e+04 1.69164e+04 1.56816e+02 2.91935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34373e+04 -1.70570e+03 -1.49481e+05 5.78927e+02 -1.36077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39787e+04 -8.20985e+04 9.02997e+05 2.97178e+02 -2.51685e+02 Constr. rmsd 3.00340e-06 DD step 31064999 vol min/aver 0.347 load imb.: force 5.9% pme mesh/force 1.187 Step Time 31065000 62130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37263e+03 2.38880e+04 1.69648e+04 1.75820e+02 2.86932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39137e+04 -1.95634e+03 -1.48367e+05 5.93762e+02 -1.35373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48849e+04 -8.04881e+04 9.03289e+05 3.02167e+02 1.70681e+02 Constr. rmsd 3.11656e-06 DD step 31069999 vol min/aver 0.362 load imb.: force 6.9% pme mesh/force 1.178 Step Time 31070000 62140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49495e+03 2.37298e+04 1.71319e+04 1.38357e+02 2.81602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35843e+04 -2.49117e+03 -1.48049e+05 5.64982e+02 -1.35248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51698e+04 -8.00785e+04 9.03306e+05 3.03736e+02 -3.32273e+02 Constr. rmsd 3.19347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31074999 vol min/aver 0.307! load imb.: force 4.3% pme mesh/force 1.240 Step Time 31075000 62150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37472e+03 2.37038e+04 1.68238e+04 2.15921e+02 2.78452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36210e+04 -2.65771e+03 -1.48132e+05 5.73167e+02 -1.35934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51411e+04 -8.07932e+04 9.03458e+05 3.03577e+02 -4.19623e+01 Constr. rmsd 3.16135e-06 DD step 31079999 vol min/aver 0.344 load imb.: force 6.2% pme mesh/force 1.207 Step Time 31080000 62160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30175e+03 2.41494e+04 1.69189e+04 1.74884e+02 2.97480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35147e+04 -1.79451e+03 -1.48947e+05 5.66437e+02 -1.35170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55417e+04 -7.96284e+04 9.03750e+05 3.05783e+02 2.68093e+02 Constr. rmsd 3.38567e-06 DD step 31084999 vol min/aver 0.332 load imb.: force 5.9% pme mesh/force 1.222 Step Time 31085000 62170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32091e+03 2.36486e+04 1.69132e+04 1.61766e+02 2.78883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36297e+04 -2.83360e+03 -1.48427e+05 5.60163e+02 -1.36497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42962e+04 -8.22004e+04 9.03742e+05 2.98926e+02 -5.50585e+02 Constr. rmsd 3.31264e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31089999 vol min/aver 0.303! load imb.: force 5.5% pme mesh/force 1.208 Step Time 31090000 62180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39805e+03 2.39691e+04 1.68962e+04 1.49840e+02 2.82406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40135e+04 -2.35746e+03 -1.48350e+05 5.95436e+02 -1.35888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50787e+04 -8.08097e+04 9.03811e+05 3.03234e+02 -1.65212e+02 Constr. rmsd 3.04766e-06 DD step 31094999 vol min/aver 0.322 load imb.: force 4.8% pme mesh/force 1.228 Step Time 31095000 62190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36176e+03 2.42348e+04 1.68502e+04 1.58406e+02 2.75303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36083e+04 -2.40304e+03 -1.47453e+05 6.22600e+02 -1.34483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51537e+04 -7.93296e+04 9.04088e+05 3.03646e+02 -1.70714e+02 Constr. rmsd 3.15397e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31099999 vol min/aver 0.299! load imb.: force 8.4% pme mesh/force 1.224 Step Time 31100000 62200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28116e+03 2.40701e+04 1.68827e+04 1.54503e+02 2.86916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36410e+04 -1.92895e+03 -1.48703e+05 5.68624e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49126e+04 -8.05341e+04 9.04268e+05 3.02319e+02 5.24892e+02 Constr. rmsd 3.05363e-06 DD step 31104999 vol min/aver 0.391 load imb.: force 10.6% pme mesh/force 1.228 Step Time 31105000 62210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48174e+03 2.43693e+04 1.69564e+04 1.61673e+02 2.77326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39062e+04 -2.38793e+03 -1.47491e+05 5.37611e+02 -1.34505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52564e+04 -7.92490e+04 9.04501e+05 3.04212e+02 -1.81363e+02 Constr. rmsd 3.23893e-06 DD step 31109999 vol min/aver 0.386 load imb.: force 6.7% pme mesh/force 1.235 Step Time 31110000 62220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42571e+03 2.38256e+04 1.68058e+04 1.08673e+02 2.86398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37038e+04 -2.32326e+03 -1.48478e+05 5.66680e+02 -1.35908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45967e+04 -8.13116e+04 9.04527e+05 3.00580e+02 -2.53602e+02 Constr. rmsd 2.94635e-06 DD step 31114999 vol min/aver 0.394 load imb.: force 7.2% pme mesh/force 1.170 Step Time 31115000 62230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28100e+03 2.41007e+04 1.69290e+04 1.66144e+02 2.84382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38723e+04 -2.43244e+03 -1.47908e+05 5.54621e+02 -1.35338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53313e+04 -8.00065e+04 9.04666e+05 3.04624e+02 1.07692e+02 Constr. rmsd 3.24325e-06 DD step 31119999 vol min/aver 0.355 load imb.: force 8.9% pme mesh/force 1.254 Step Time 31120000 62240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30180e+03 2.39658e+04 1.67809e+04 1.88984e+02 2.74699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40371e+04 -2.43178e+03 -1.48006e+05 5.37125e+02 -1.35953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52460e+04 -8.07071e+04 9.04759e+05 3.04155e+02 -1.56132e+02 Constr. rmsd 3.21873e-06 DD step 31124999 vol min/aver 0.328 load imb.: force 7.6% pme mesh/force 1.200 Step Time 31125000 62250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37152e+03 2.38673e+04 1.68824e+04 1.86826e+02 2.80060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41854e+04 -2.29029e+03 -1.48056e+05 5.76269e+02 -1.35847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51320e+04 -8.07148e+04 9.05014e+05 3.03527e+02 -6.69356e+01 Constr. rmsd 3.18215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31129999 vol min/aver 0.335! load imb.: force 4.4% pme mesh/force 1.240 Step Time 31130000 62260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43017e+03 2.43626e+04 1.70824e+04 1.67537e+02 2.81895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39883e+04 -2.26090e+03 -1.47968e+05 5.59682e+02 -1.34796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55295e+04 -7.92662e+04 9.05222e+05 3.05716e+02 2.78912e+02 Constr. rmsd 3.18937e-06 DD step 31134999 vol min/aver 0.318 load imb.: force 7.8% pme mesh/force 1.234 Step Time 31135000 62270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36302e+03 2.39852e+04 1.69329e+04 1.36124e+02 2.91863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40358e+04 -2.02083e+03 -1.48037e+05 5.68094e+02 -1.35190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44987e+04 -8.06912e+04 9.05331e+05 3.00040e+02 1.69757e+02 Constr. rmsd 3.10220e-06 DD step 31139999 vol min/aver 0.319 load imb.: force 7.3% pme mesh/force 1.208 Step Time 31140000 62280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26136e+03 2.39991e+04 1.69838e+04 1.44728e+02 2.85444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39333e+04 -2.03512e+03 -1.48577e+05 6.13471e+02 -1.35688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44903e+04 -8.11978e+04 9.05436e+05 2.99995e+02 -1.68846e+02 Constr. rmsd 3.23808e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31144999 vol min/aver 0.291! load imb.: force 8.1% pme mesh/force 1.210 Step Time 31145000 62290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41602e+03 2.38293e+04 1.69531e+04 1.41892e+02 2.85888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40715e+04 -2.38340e+03 -1.47769e+05 5.80661e+02 -1.35444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60350e+04 -7.94087e+04 9.05759e+05 3.08499e+02 7.20972e+01 Constr. rmsd 3.27508e-06 DD step 31149999 vol min/aver 0.333 load imb.: force 6.9% pme mesh/force 1.204 Step Time 31150000 62300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19591e+03 2.40947e+04 1.68796e+04 1.78739e+02 2.76586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37204e+04 -2.65204e+03 -1.48312e+05 5.42843e+02 -1.36026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49212e+04 -8.11053e+04 9.05983e+05 3.02367e+02 1.22507e+01 Constr. rmsd 3.25608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31154999 vol min/aver 0.306! load imb.: force 6.8% pme mesh/force 1.206 Step Time 31155000 62310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55416e+03 2.38562e+04 1.67580e+04 1.67567e+02 2.73746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42536e+04 -2.53648e+03 -1.47837e+05 6.01245e+02 -1.35952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45870e+04 -8.13650e+04 9.06226e+05 3.00527e+02 -3.41745e+02 Constr. rmsd 3.19639e-06 DD step 31159999 vol min/aver 0.323 load imb.: force 8.7% pme mesh/force 1.202 Step Time 31160000 62320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44974e+03 2.38829e+04 1.69250e+04 1.46411e+02 2.73683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39444e+04 -2.28584e+03 -1.48001e+05 5.82705e+02 -1.35507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44185e+04 -8.10888e+04 9.06335e+05 2.99599e+02 -2.26564e+02 Constr. rmsd 3.15784e-06 DD step 31164999 vol min/aver 0.305 load imb.: force 13.2% pme mesh/force 1.149 Step Time 31165000 62330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48206e+03 2.40219e+04 1.69734e+04 1.49927e+02 2.82341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39884e+04 -1.80074e+03 -1.48282e+05 5.59255e+02 -1.35061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50800e+04 -7.99813e+04 9.06306e+05 3.03241e+02 -3.60389e+02 Constr. rmsd 3.23674e-06 DD step 31169999 vol min/aver 0.332 load imb.: force 5.0% pme mesh/force 1.197 Step Time 31170000 62340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20983e+03 2.42302e+04 1.69630e+04 1.58223e+02 2.71723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35385e+04 -2.41144e+03 -1.48128e+05 5.80680e+02 -1.35219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47507e+04 -8.04681e+04 9.06377e+05 3.01428e+02 -3.63690e+02 Constr. rmsd 3.22473e-06 DD step 31174999 vol min/aver 0.308 load imb.: force 5.9% pme mesh/force 1.231 Step Time 31175000 62350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23533e+03 2.38561e+04 1.69186e+04 1.67802e+02 2.79021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37388e+04 -2.06342e+03 -1.48557e+05 5.48458e+02 -1.35843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50120e+04 -8.08308e+04 9.06441e+05 3.02867e+02 -1.43512e+02 Constr. rmsd 3.06901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31179999 vol min/aver 0.310! load imb.: force 5.3% pme mesh/force 1.221 Step Time 31180000 62360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47234e+03 2.43866e+04 1.69285e+04 1.86238e+02 2.79954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34931e+04 -2.52653e+03 -1.47781e+05 5.81594e+02 -1.34445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57395e+04 -7.87058e+04 9.06611e+05 3.06872e+02 -4.89526e+02 Constr. rmsd 3.09574e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31184999 vol min/aver 0.306! load imb.: force 8.1% pme mesh/force 1.181 Step Time 31185000 62370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39543e+03 2.38664e+04 1.68485e+04 1.88527e+02 2.79228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36856e+04 -2.86407e+03 -1.48466e+05 5.43529e+02 -1.36381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43279e+04 -8.20527e+04 9.07007e+05 2.99100e+02 6.10206e+01 Constr. rmsd 3.14472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31189999 vol min/aver 0.291! load imb.: force 7.8% pme mesh/force 1.215 Step Time 31190000 62380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47047e+03 2.38090e+04 1.68920e+04 1.39039e+02 2.82879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35972e+04 -3.12494e+03 -1.47482e+05 6.04842e+02 -1.35461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50273e+04 -8.04333e+04 9.07137e+05 3.02951e+02 -2.21185e+02 Constr. rmsd 3.07956e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31194999 vol min/aver 0.289! load imb.: force 6.8% pme mesh/force 1.163 Step Time 31195000 62390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40432e+03 2.43884e+04 1.69164e+04 1.78561e+02 2.75761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37966e+04 -2.25161e+03 -1.48515e+05 5.56190e+02 -1.35362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60684e+04 -7.92934e+04 9.07340e+05 3.08683e+02 -6.72907e+01 Constr. rmsd 3.31794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31199999 vol min/aver 0.300! load imb.: force 7.2% pme mesh/force 1.218 Step Time 31200000 62400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32893e+03 2.37718e+04 1.67947e+04 1.79725e+02 2.78767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37231e+04 -2.38367e+03 -1.48157e+05 5.77826e+02 -1.35824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50660e+04 -8.07576e+04 9.07606e+05 3.03164e+02 3.34827e+02 Constr. rmsd 3.21908e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31204999 vol min/aver 0.291! load imb.: force 5.4% pme mesh/force 1.200 Step Time 31205000 62410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48680e+03 2.37457e+04 1.67186e+04 1.72624e+02 2.79180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33333e+04 -1.35322e+03 -1.49310e+05 5.62198e+02 -1.35519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50899e+04 -8.04292e+04 9.07569e+05 3.03296e+02 -1.13661e+01 Constr. rmsd 3.29345e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31209999 vol min/aver 0.294! load imb.: force 7.6% pme mesh/force 1.208 Step Time 31210000 62420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27151e+03 2.41025e+04 1.67160e+04 1.85014e+02 2.76148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37526e+04 -2.15702e+03 -1.48836e+05 5.68018e+02 -1.36141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51254e+04 -8.10157e+04 9.07726e+05 3.03491e+02 -5.41582e+01 Constr. rmsd 3.13826e-06 DD step 31214999 vol min/aver 0.320 load imb.: force 10.7% pme mesh/force 1.188 Step Time 31215000 62430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40570e+03 2.38020e+04 1.65362e+04 1.55588e+02 2.81409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32598e+04 -2.54769e+03 -1.48180e+05 5.90964e+02 -1.35683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52039e+04 -8.04795e+04 9.07886e+05 3.03923e+02 -1.51876e+02 Constr. rmsd 3.21612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31219999 vol min/aver 0.306! load imb.: force 6.5% pme mesh/force 1.240 Step Time 31220000 62440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25401e+03 2.37853e+04 1.68145e+04 1.79805e+02 2.76245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35945e+04 -1.91408e+03 -1.48913e+05 6.23615e+02 -1.36002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44240e+04 -8.15779e+04 9.08016e+05 2.99629e+02 1.18942e+02 Constr. rmsd 3.28660e-06 DD step 31224999 vol min/aver 0.319 load imb.: force 6.9% pme mesh/force 1.231 Step Time 31225000 62450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30593e+03 2.34437e+04 1.68405e+04 1.58963e+02 2.87348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34759e+04 -2.98286e+03 -1.47454e+05 5.64680e+02 -1.35725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47063e+04 -8.10186e+04 9.08088e+05 3.01184e+02 3.93215e+01 Constr. rmsd 3.17607e-06 DD step 31229999 vol min/aver 0.333 load imb.: force 7.1% pme mesh/force 1.198 Step Time 31230000 62460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32803e+03 2.37216e+04 1.66300e+04 1.50304e+02 2.83437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32480e+04 -1.79747e+03 -1.49110e+05 5.65313e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44493e+04 -8.14767e+04 9.08295e+05 2.99768e+02 2.15035e+02 Constr. rmsd 3.10218e-06 DD step 31234999 vol min/aver 0.390 load imb.: force 5.5% pme mesh/force 1.243 Step Time 31235000 62470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39548e+03 2.42285e+04 1.68277e+04 1.63492e+02 2.88100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32256e+04 -2.47986e+03 -1.47894e+05 5.72535e+02 -1.34531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52664e+04 -7.92643e+04 9.08339e+05 3.04267e+02 2.91365e+02 Constr. rmsd 3.06839e-06 DD step 31239999 vol min/aver 0.435 load imb.: force 6.4% pme mesh/force 1.241 Step Time 31240000 62480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38245e+03 2.37325e+04 1.70042e+04 1.81662e+02 2.84685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35000e+04 -1.64337e+03 -1.49716e+05 5.45051e+02 -1.36167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37175e+04 -8.24495e+04 9.08727e+05 2.95740e+02 3.31806e+02 Constr. rmsd 3.14806e-06 DD step 31244999 vol min/aver 0.351 load imb.: force 8.0% pme mesh/force 1.249 Step Time 31245000 62490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41319e+03 2.39268e+04 1.69426e+04 1.77139e+02 2.91561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30948e+04 -2.16229e+03 -1.48423e+05 6.00391e+02 -1.34705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55661e+04 -7.91386e+04 9.08706e+05 3.05917e+02 -2.31531e+02 Constr. rmsd 3.23970e-06 DD step 31249999 vol min/aver 0.379 load imb.: force 6.6% pme mesh/force 1.230 Step Time 31250000 62500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54650e+03 2.40325e+04 1.69303e+04 1.77427e+02 2.74309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32333e+04 -2.27744e+03 -1.48749e+05 6.37783e+02 -1.35192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52285e+04 -7.99640e+04 9.09085e+05 3.04059e+02 -2.74102e+02 Constr. rmsd 3.43708e-06 DD step 31254999 vol min/aver 0.343 load imb.: force 5.9% pme mesh/force 1.206 Step Time 31255000 62510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49854e+03 2.40222e+04 1.68692e+04 1.19490e+02 2.97581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32683e+04 -2.42176e+03 -1.48686e+05 5.94934e+02 -1.35296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54434e+04 -7.98521e+04 9.09320e+05 3.05242e+02 2.86513e+02 Constr. rmsd 3.17450e-06 DD step 31259999 vol min/aver 0.371 load imb.: force 4.7% pme mesh/force 1.194 Step Time 31260000 62520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30441e+03 2.43962e+04 1.67770e+04 1.50309e+02 2.69438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30341e+04 -2.61321e+03 -1.47964e+05 5.51463e+02 -1.34738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47747e+04 -7.99630e+04 9.09433e+05 3.01560e+02 -2.07330e+02 Constr. rmsd 3.14749e-06 DD step 31264999 vol min/aver 0.317 load imb.: force 12.2% pme mesh/force 1.248 Step Time 31265000 62530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31797e+03 2.36900e+04 1.68833e+04 1.92683e+02 2.90709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32371e+04 -2.09666e+03 -1.49927e+05 5.54072e+02 -1.36716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49253e+04 -8.17907e+04 9.09679e+05 3.02389e+02 3.50290e+02 Constr. rmsd 3.07843e-06 DD step 31269999 vol min/aver 0.351 load imb.: force 8.9% pme mesh/force 1.238 Step Time 31270000 62540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43168e+03 2.38525e+04 1.67707e+04 1.52712e+02 2.91786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31946e+04 -2.82873e+03 -1.48783e+05 5.68500e+02 -1.36112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50186e+04 -8.10935e+04 9.09947e+05 3.02903e+02 1.86441e+02 Constr. rmsd 3.12863e-06 DD step 31274999 vol min/aver 0.335 load imb.: force 6.1% pme mesh/force 1.237 Step Time 31275000 62550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44520e+03 2.40041e+04 1.68751e+04 1.50334e+02 2.77685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31895e+04 -2.46311e+03 -1.48676e+05 5.79628e+02 -1.35497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45000e+04 -8.09972e+04 9.10042e+05 3.00047e+02 -2.68747e+02 Constr. rmsd 3.18818e-06 DD step 31279999 vol min/aver 0.320 load imb.: force 5.6% pme mesh/force 1.232 Step Time 31280000 62560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19680e+03 2.43060e+04 1.69441e+04 1.99149e+02 2.76215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33590e+04 -2.64942e+03 -1.48309e+05 5.94679e+02 -1.35314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50682e+04 -8.02459e+04 9.10132e+05 3.03176e+02 9.98230e+01 Constr. rmsd 3.20888e-06 DD step 31284999 vol min/aver 0.334 load imb.: force 5.5% pme mesh/force 1.224 Step Time 31285000 62570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29792e+03 2.39985e+04 1.69382e+04 1.39926e+02 2.83473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31155e+04 -2.54020e+03 -1.48988e+05 5.83169e+02 -1.35852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45468e+04 -8.13049e+04 9.10086e+05 3.00305e+02 -2.29147e+02 Constr. rmsd 3.21392e-06 DD step 31289999 vol min/aver 0.341 load imb.: force 7.2% pme mesh/force 1.186 Step Time 31290000 62580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24737e+03 2.41204e+04 1.68633e+04 1.86070e+02 2.83198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34915e+04 -3.00582e+03 -1.48286e+05 5.56760e+02 -1.35977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54832e+04 -8.04943e+04 9.10400e+05 3.05460e+02 8.79732e+01 Constr. rmsd 3.14648e-06 DD step 31294999 vol min/aver 0.380 load imb.: force 6.8% pme mesh/force 1.213 Step Time 31295000 62590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36674e+03 2.38513e+04 1.72257e+04 1.83456e+02 2.96663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37522e+04 -2.80523e+03 -1.48327e+05 5.67503e+02 -1.35723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45878e+04 -8.11354e+04 9.10730e+05 3.00531e+02 4.63046e+02 Constr. rmsd 3.23211e-06 DD step 31299999 vol min/aver 0.365 load imb.: force 6.8% pme mesh/force 1.177 Step Time 31300000 62600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11444e+03 2.41275e+04 1.69247e+04 1.71157e+02 2.86854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34417e+04 -2.60888e+03 -1.48285e+05 5.65730e+02 -1.35564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56115e+04 -7.99521e+04 9.10669e+05 3.06167e+02 -4.99415e+02 Constr. rmsd 3.20140e-06 DD step 31304999 vol min/aver 0.333 load imb.: force 8.1% pme mesh/force 1.243 Step Time 31305000 62610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38073e+03 2.38437e+04 1.69365e+04 1.26256e+02 2.74656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35478e+04 -2.25875e+03 -1.48892e+05 5.71545e+02 -1.36094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58140e+04 -8.02796e+04 9.10990e+05 3.07282e+02 3.65596e+02 Constr. rmsd 3.27151e-06 DD step 31309999 vol min/aver 0.405 load imb.: force 7.8% pme mesh/force 1.182 Step Time 31310000 62620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23170e+03 2.37216e+04 1.68343e+04 1.81535e+02 2.78167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34738e+04 -2.07227e+03 -1.49299e+05 5.68680e+02 -1.36525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46748e+04 -8.18504e+04 9.11040e+05 3.01010e+02 -1.27465e+02 Constr. rmsd 3.17582e-06 DD step 31314999 vol min/aver 0.370 load imb.: force 8.4% pme mesh/force 1.191 Step Time 31315000 62630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35372e+03 2.40172e+04 1.70408e+04 1.91168e+02 2.73680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36853e+04 -2.39592e+03 -1.48447e+05 6.05136e+02 -1.35584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49112e+04 -8.06725e+04 9.11072e+05 3.02312e+02 3.83470e+01 Constr. rmsd 3.18447e-06 DD step 31319999 vol min/aver 0.366 load imb.: force 6.1% pme mesh/force 1.240 Step Time 31320000 62640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45653e+03 2.42155e+04 1.69564e+04 1.66013e+02 2.77160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37218e+04 -2.30428e+03 -1.48634e+05 6.20641e+02 -1.35473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47498e+04 -8.07237e+04 9.11241e+05 3.01423e+02 3.56341e+02 Constr. rmsd 3.28032e-06 DD step 31324999 vol min/aver 0.319 load imb.: force 6.0% pme mesh/force 1.203 Step Time 31325000 62650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25289e+03 2.42841e+04 1.69555e+04 1.89298e+02 2.81892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35633e+04 -2.08134e+03 -1.48397e+05 5.61065e+02 -1.34980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57007e+04 -7.92796e+04 9.11499e+05 3.06658e+02 -1.76221e+02 Constr. rmsd 3.14544e-06 DD step 31329999 vol min/aver 0.357 load imb.: force 9.1% pme mesh/force 1.222 Step Time 31330000 62660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42342e+03 2.40193e+04 1.67956e+04 1.81102e+02 2.71766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36600e+04 -2.39637e+03 -1.48074e+05 5.71614e+02 -1.35422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56096e+04 -7.98126e+04 9.11757e+05 3.06157e+02 -2.18684e+02 Constr. rmsd 3.18524e-06 DD step 31334999 vol min/aver 0.383 load imb.: force 5.2% pme mesh/force 1.242 Step Time 31335000 62670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35312e+03 2.44133e+04 1.70477e+04 1.60596e+02 2.86695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36026e+04 -2.57903e+03 -1.47779e+05 5.74539e+02 -1.34544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55854e+04 -7.89586e+04 9.11849e+05 3.06024e+02 3.95777e+02 Constr. rmsd 3.21772e-06 DD step 31339999 vol min/aver 0.335 load imb.: force 6.7% pme mesh/force 1.196 Step Time 31340000 62680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42153e+03 2.37601e+04 1.69918e+04 2.04248e+02 2.83822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35117e+04 -1.68357e+03 -1.48854e+05 5.68804e+02 -1.35265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49832e+04 -8.02813e+04 9.12031e+05 3.02708e+02 5.04230e+02 Constr. rmsd 3.13745e-06 DD step 31344999 vol min/aver 0.349 load imb.: force 5.2% pme mesh/force 1.213 Step Time 31345000 62690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26976e+03 2.40758e+04 1.70599e+04 1.47793e+02 2.78070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36122e+04 -2.59123e+03 -1.48159e+05 6.08127e+02 -1.35420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51187e+04 -8.03016e+04 9.12158e+05 3.03454e+02 -3.10235e+02 Constr. rmsd 3.25270e-06 DD step 31349999 vol min/aver 0.338 load imb.: force 6.9% pme mesh/force 1.193 Step Time 31350000 62700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24906e+03 2.44055e+04 1.67959e+04 1.72600e+02 2.77946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36489e+04 -2.34326e+03 -1.48719e+05 5.93278e+02 -1.35715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50466e+04 -8.06686e+04 9.12424e+05 3.03057e+02 2.22713e+02 Constr. rmsd 3.23355e-06 DD step 31354999 vol min/aver 0.380 load imb.: force 7.7% pme mesh/force 1.187 Step Time 31355000 62710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28126e+03 2.40486e+04 1.68879e+04 1.47742e+02 2.84487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36169e+04 -3.03021e+03 -1.47859e+05 5.92705e+02 -1.35703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51841e+04 -8.05193e+04 9.12479e+05 3.03814e+02 1.67846e+02 Constr. rmsd 3.22693e-06 DD step 31359999 vol min/aver 0.384 load imb.: force 6.5% pme mesh/force 1.237 Step Time 31360000 62720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38381e+03 2.36639e+04 1.68403e+04 1.19019e+02 2.84082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36246e+04 -2.66691e+03 -1.47944e+05 5.33960e+02 -1.35854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48896e+04 -8.09640e+04 9.12457e+05 3.02193e+02 -3.85978e+02 Constr. rmsd 3.23998e-06 DD step 31364999 vol min/aver 0.380 load imb.: force 6.5% pme mesh/force 1.241 Step Time 31365000 62730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37631e+03 2.32524e+04 1.68817e+04 2.00546e+02 2.84649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36336e+04 -2.19259e+03 -1.48867e+05 5.68745e+02 -1.36567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48396e+04 -8.17278e+04 9.12761e+05 3.01917e+02 -4.21766e+02 Constr. rmsd 3.08359e-06 DD step 31369999 vol min/aver 0.332 load imb.: force 7.2% pme mesh/force 1.190 Step Time 31370000 62740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36153e+03 2.37140e+04 1.69646e+04 1.92340e+02 2.88945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36618e+04 -2.12033e+03 -1.48595e+05 5.87752e+02 -1.35667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48023e+04 -8.08651e+04 9.12976e+05 3.01712e+02 -5.28206e+01 Constr. rmsd 3.18816e-06 DD step 31374999 vol min/aver 0.392 load imb.: force 7.7% pme mesh/force 1.240 Step Time 31375000 62750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28821e+03 2.42477e+04 1.68633e+04 1.78797e+02 2.81066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37771e+04 -1.51313e+03 -1.48858e+05 6.27739e+02 -1.35132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50846e+04 -8.00475e+04 9.13160e+05 3.03266e+02 -8.76662e+01 Constr. rmsd 3.20508e-06 DD step 31379999 vol min/aver 0.312 load imb.: force 7.3% pme mesh/force 1.243 Step Time 31380000 62760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27161e+03 2.38642e+04 1.69948e+04 1.37659e+02 2.74802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35474e+04 -2.00478e+03 -1.48646e+05 5.84051e+02 -1.35597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45853e+04 -8.10121e+04 9.13164e+05 3.00517e+02 -4.70248e+02 Constr. rmsd 3.25074e-06 DD step 31384999 vol min/aver 0.345 load imb.: force 6.4% pme mesh/force 1.197 Step Time 31385000 62770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24189e+03 2.38562e+04 1.68266e+04 1.31739e+02 2.73367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36848e+04 -1.40949e+03 -1.48829e+05 5.57611e+02 -1.35576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62070e+04 -7.93685e+04 9.13539e+05 3.09446e+02 3.31356e+02 Constr. rmsd 3.25512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31389999 vol min/aver 0.286! load imb.: force 7.9% pme mesh/force 1.238 Step Time 31390000 62780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38980e+03 2.44849e+04 1.68017e+04 1.86704e+02 2.71531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36052e+04 -2.69615e+03 -1.47387e+05 5.54584e+02 -1.34556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51958e+04 -7.93598e+04 9.13586e+05 3.03879e+02 -6.89736e+01 Constr. rmsd 3.07519e-06 DD step 31394999 vol min/aver 0.324 load imb.: force 7.7% pme mesh/force 1.217 Step Time 31395000 62790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42051e+03 2.35904e+04 1.69206e+04 1.43979e+02 2.85160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36027e+04 -2.83743e+03 -1.48122e+05 6.04940e+02 -1.36030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45853e+04 -8.14445e+04 9.13768e+05 3.00517e+02 -1.63238e+02 Constr. rmsd 3.22692e-06 DD step 31399999 vol min/aver 0.344 load imb.: force 6.4% pme mesh/force 1.180 Step Time 31400000 62800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42074e+03 2.41625e+04 1.68720e+04 1.93579e+02 2.87249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36748e+04 -2.26376e+03 -1.48326e+05 5.81329e+02 -1.35162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50914e+04 -8.00705e+04 9.13971e+05 3.03303e+02 4.14018e+02 Constr. rmsd 3.23586e-06 DD step 31404999 vol min/aver 0.322 load imb.: force 9.7% pme mesh/force 1.201 Step Time 31405000 62810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29949e+03 2.38543e+04 1.68569e+04 1.81001e+02 2.76921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38487e+04 -3.06053e+03 -1.47781e+05 5.87130e+02 -1.36142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56075e+04 -8.05346e+04 9.14051e+05 3.06145e+02 -5.22011e+02 Constr. rmsd 3.25732e-06 DD step 31409999 vol min/aver 0.326 load imb.: force 8.2% pme mesh/force 1.186 Step Time 31410000 62820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24889e+03 2.39734e+04 1.68870e+04 1.92737e+02 2.83490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36326e+04 -2.05344e+03 -1.48948e+05 5.60492e+02 -1.35936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54098e+04 -8.05266e+04 9.14208e+05 3.05057e+02 1.27522e+02 Constr. rmsd 3.21021e-06 DD step 31414999 vol min/aver 0.368 load imb.: force 5.9% pme mesh/force 1.240 Step Time 31415000 62830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39446e+03 2.43676e+04 1.68053e+04 1.59858e+02 2.77381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38846e+04 -2.68711e+03 -1.47645e+05 6.08983e+02 -1.35107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47729e+04 -8.03337e+04 9.14493e+05 3.01550e+02 -1.96351e+02 Constr. rmsd 3.17922e-06 DD step 31419999 vol min/aver 0.351 load imb.: force 6.4% pme mesh/force 1.183 Step Time 31420000 62840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37903e+03 2.41502e+04 1.68617e+04 1.26448e+02 2.81479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36334e+04 -2.53764e+03 -1.47989e+05 6.28985e+02 -1.35199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50201e+04 -8.01787e+04 9.14381e+05 3.02911e+02 -2.44336e+01 Constr. rmsd 3.27707e-06 DD step 31424999 vol min/aver 0.342 load imb.: force 7.1% pme mesh/force 1.215 Step Time 31425000 62850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50733e+03 2.44475e+04 1.69030e+04 1.65037e+02 2.70330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37638e+04 -2.48900e+03 -1.48192e+05 5.71867e+02 -1.35147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41299e+04 -8.10167e+04 9.14770e+05 2.98010e+02 -6.96065e+02 Constr. rmsd 3.02334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31429999 vol min/aver 0.301! load imb.: force 9.6% pme mesh/force 1.226 Step Time 31430000 62860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38850e+03 2.40177e+04 1.69267e+04 1.84765e+02 2.86190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36703e+04 -1.99653e+03 -1.48111e+05 5.68916e+02 -1.34829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53318e+04 -7.94972e+04 9.14890e+05 3.04627e+02 3.36015e+02 Constr. rmsd 3.22369e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31434999 vol min/aver 0.312! load imb.: force 8.3% pme mesh/force 1.205 Step Time 31435000 62870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48436e+03 2.43918e+04 1.70169e+04 1.67230e+02 2.77671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37694e+04 -1.98618e+03 -1.48818e+05 5.83644e+02 -1.35153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47837e+04 -8.03689e+04 9.15141e+05 3.01610e+02 -2.75316e+02 Constr. rmsd 3.07047e-06 DD step 31439999 vol min/aver 0.312 load imb.: force 6.9% pme mesh/force 1.194 Step Time 31440000 62880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40412e+03 2.41448e+04 1.68050e+04 1.77391e+02 2.73506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38768e+04 -2.88874e+03 -1.48187e+05 5.30698e+02 -1.36155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48663e+04 -8.12890e+04 9.15357e+05 3.02064e+02 -2.37631e+02 Constr. rmsd 3.18252e-06 DD step 31444999 vol min/aver 0.329 load imb.: force 5.4% pme mesh/force 1.201 Step Time 31445000 62890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30353e+03 2.38451e+04 1.69123e+04 1.71714e+02 2.67790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37124e+04 -1.83594e+03 -1.49910e+05 5.32989e+02 -1.37015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43148e+04 -8.27002e+04 9.15382e+05 2.99028e+02 -2.06697e+02 Constr. rmsd 3.16533e-06 DD step 31449999 vol min/aver 0.332 load imb.: force 6.1% pme mesh/force 1.214 Step Time 31450000 62900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38735e+03 2.44104e+04 1.67660e+04 1.51664e+02 2.81202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38982e+04 -2.20410e+03 -1.48872e+05 5.60068e+02 -1.35887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58083e+04 -8.00788e+04 9.15328e+05 3.07250e+02 -5.31432e+01 Constr. rmsd 3.18875e-06 DD step 31454999 vol min/aver 0.328 load imb.: force 4.9% pme mesh/force 1.229 Step Time 31455000 62910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49126e+03 2.39728e+04 1.68630e+04 1.46951e+02 2.89974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38685e+04 -2.15677e+03 -1.48631e+05 5.32010e+02 -1.35751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54379e+04 -8.03128e+04 9.15835e+05 3.05211e+02 2.00275e+02 Constr. rmsd 3.28035e-06 DD step 31459999 vol min/aver 0.305 load imb.: force 6.2% pme mesh/force 1.215 Step Time 31460000 62920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40587e+03 2.43715e+04 1.69430e+04 1.79251e+02 2.84023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33103e+04 -2.63127e+03 -1.47898e+05 5.68979e+02 -1.34531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52542e+04 -7.92765e+04 9.15662e+05 3.04200e+02 -2.74934e+02 Constr. rmsd 3.18985e-06 DD step 31464999 vol min/aver 0.331 load imb.: force 5.7% pme mesh/force 1.206 Step Time 31465000 62930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31450e+03 2.39663e+04 1.67242e+04 1.44912e+02 2.76369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35705e+04 -1.92472e+03 -1.49370e+05 6.10249e+02 -1.36341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45551e+04 -8.17863e+04 9.16018e+05 3.00351e+02 2.21535e+02 Constr. rmsd 3.10172e-06 DD step 31469999 vol min/aver 0.325 load imb.: force 4.7% pme mesh/force 1.231 Step Time 31470000 62940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33620e+03 2.40537e+04 1.68413e+04 1.48235e+02 2.77801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36749e+04 -1.92216e+03 -1.50065e+05 5.55859e+02 -1.36949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41828e+04 -8.27661e+04 9.16074e+05 2.98302e+02 2.35852e+02 Constr. rmsd 3.18777e-06 DD step 31474999 vol min/aver 0.323 load imb.: force 7.8% pme mesh/force 1.199 Step Time 31475000 62950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50308e+03 2.38051e+04 1.67568e+04 1.66039e+02 2.78884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36341e+04 -2.58584e+03 -1.48796e+05 5.65633e+02 -1.36430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47422e+04 -8.16881e+04 9.16341e+05 3.01381e+02 -5.49233e+02 Constr. rmsd 3.26526e-06 DD step 31479999 vol min/aver 0.366 load imb.: force 7.1% pme mesh/force 1.204 Step Time 31480000 62960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14607e+03 2.38396e+04 1.67490e+04 1.67153e+02 2.90128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35381e+04 -2.45051e+03 -1.48834e+05 5.66731e+02 -1.36453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46823e+04 -8.17709e+04 9.16401e+05 3.01051e+02 3.46444e+02 Constr. rmsd 3.34536e-06 DD step 31484999 vol min/aver 0.338 load imb.: force 6.2% pme mesh/force 1.205 Step Time 31485000 62970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32511e+03 2.38039e+04 1.68268e+04 1.81699e+02 2.81927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37762e+04 -1.65458e+03 -1.50128e+05 5.71339e+02 -1.37031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47727e+04 -8.22584e+04 9.16744e+05 3.01549e+02 3.04974e+02 Constr. rmsd 3.16374e-06 DD step 31489999 vol min/aver 0.331 load imb.: force 8.2% pme mesh/force 1.214 Step Time 31490000 62980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43465e+03 2.38735e+04 1.68853e+04 1.77361e+02 2.89262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38011e+04 -2.93534e+03 -1.48434e+05 5.95490e+02 -1.36311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43371e+04 -8.19743e+04 9.16915e+05 2.99151e+02 1.02235e+02 Constr. rmsd 3.23059e-06 DD step 31494999 vol min/aver 0.339 load imb.: force 8.9% pme mesh/force 1.197 Step Time 31495000 62990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37668e+03 2.41943e+04 1.69915e+04 1.72835e+02 2.80268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36041e+04 -3.31784e+03 -1.47149e+05 6.14301e+02 -1.34919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62612e+04 -7.86577e+04 9.17185e+05 3.09744e+02 1.30541e+02 Constr. rmsd 3.27712e-06 DD step 31499999 vol min/aver 0.356 load imb.: force 6.0% pme mesh/force 1.233 Step Time 31500000 63000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21983e+03 2.39904e+04 1.70083e+04 1.32796e+02 2.92426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35938e+04 -2.09538e+03 -1.49385e+05 5.86802e+02 -1.36212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42809e+04 -8.19306e+04 9.17145e+05 2.98842e+02 1.11999e+02 Constr. rmsd 3.19491e-06 DD step 31504999 vol min/aver 0.350 load imb.: force 6.3% pme mesh/force 1.225 Step Time 31505000 63010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40774e+03 2.37795e+04 1.69075e+04 1.67961e+02 2.87967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34075e+04 -2.19504e+03 -1.48935e+05 5.39956e+02 -1.35855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52299e+04 -8.06255e+04 9.17224e+05 3.04066e+02 3.71958e+02 Constr. rmsd 3.19272e-06 DD step 31509999 vol min/aver 0.330 load imb.: force 6.4% pme mesh/force 1.207 Step Time 31510000 63020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38082e+03 2.37675e+04 1.68191e+04 1.36240e+02 2.83178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33229e+04 -2.87627e+03 -1.48432e+05 5.83768e+02 -1.36112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51015e+04 -8.10102e+04 9.17229e+05 3.03359e+02 -6.19655e+01 Constr. rmsd 3.18309e-06 DD step 31514999 vol min/aver 0.315 load imb.: force 7.9% pme mesh/force 1.199 Step Time 31515000 63030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21192e+03 2.38576e+04 1.69622e+04 1.93991e+02 2.83838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36225e+04 -2.41191e+03 -1.48916e+05 5.35365e+02 -1.36351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48717e+04 -8.14790e+04 9.17599e+05 3.02094e+02 -2.60997e+02 Constr. rmsd 3.23772e-06 DD step 31519999 vol min/aver 0.357 load imb.: force 7.0% pme mesh/force 1.254 Step Time 31520000 63040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41765e+03 2.37662e+04 1.68696e+04 1.62598e+02 2.73057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30248e+04 -2.41855e+03 -1.49321e+05 5.83127e+02 -1.36234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40541e+04 -8.21803e+04 9.17677e+05 2.97593e+02 -1.82812e+02 Constr. rmsd 3.12586e-06 DD step 31524999 vol min/aver 0.370 load imb.: force 7.2% pme mesh/force 1.232 Step Time 31525000 63050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52776e+03 2.41483e+04 1.67607e+04 1.36548e+02 2.84609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33369e+04 -1.55208e+03 -1.49182e+05 5.89481e+02 -1.35063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54287e+04 -7.96339e+04 9.17968e+05 3.05161e+02 -2.16167e+01 Constr. rmsd 3.10320e-06 DD step 31529999 vol min/aver 0.319 load imb.: force 7.7% pme mesh/force 1.218 Step Time 31530000 63060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47317e+03 2.42263e+04 1.67073e+04 2.13674e+02 2.74201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33523e+04 -3.68102e+03 -1.47415e+05 5.69963e+02 -1.35515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48596e+04 -8.06559e+04 9.18048e+05 3.02028e+02 -7.44123e+02 Constr. rmsd 3.18154e-06 DD step 31534999 vol min/aver 0.341 load imb.: force 5.4% pme mesh/force 1.210 Step Time 31535000 63070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40579e+03 2.41913e+04 1.68941e+04 1.76708e+02 2.80417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34451e+04 -2.62453e+03 -1.48401e+05 6.21452e+02 -1.35377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42025e+04 -8.11747e+04 9.18167e+05 2.98410e+02 -1.89203e+02 Constr. rmsd 3.10936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31539999 vol min/aver 0.340! load imb.: force 6.3% pme mesh/force 1.214 Step Time 31540000 63080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37984e+03 2.39226e+04 1.69950e+04 2.11978e+02 2.84751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32994e+04 -2.96225e+03 -1.48180e+05 5.85170e+02 -1.35499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47347e+04 -8.07644e+04 9.18521e+05 3.01340e+02 -7.57321e+01 Constr. rmsd 3.24663e-06 DD step 31544999 vol min/aver 0.394 load imb.: force 5.8% pme mesh/force 1.203 Step Time 31545000 63090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25616e+03 2.40683e+04 1.70792e+04 1.63597e+02 2.82653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36645e+04 -2.33309e+03 -1.48364e+05 5.83682e+02 -1.35384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51638e+04 -8.02200e+04 9.18436e+05 3.03703e+02 1.25817e+02 Constr. rmsd 3.17221e-06 DD step 31549999 vol min/aver 0.375 load imb.: force 6.1% pme mesh/force 1.245 Step Time 31550000 63100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38313e+03 2.38726e+04 1.69936e+04 2.19004e+02 2.88109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34038e+04 -2.53570e+03 -1.48742e+05 5.89566e+02 -1.35743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44708e+04 -8.12719e+04 9.18782e+05 2.99887e+02 -4.27432e+02 Constr. rmsd 3.12391e-06 DD step 31554999 vol min/aver 0.393 load imb.: force 7.6% pme mesh/force 1.249 Step Time 31555000 63110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33065e+03 2.37752e+04 1.68674e+04 1.65114e+02 2.85826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32508e+04 -2.78607e+03 -1.47741e+05 6.24985e+02 -1.35157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43799e+04 -8.07767e+04 9.18658e+05 2.99386e+02 -5.08656e+02 Constr. rmsd 3.23091e-06 DD step 31559999 vol min/aver 0.325 load imb.: force 6.1% pme mesh/force 1.233 Step Time 31560000 63120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33576e+03 2.37578e+04 1.68648e+04 1.41973e+02 2.80727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34848e+04 -2.02674e+03 -1.49445e+05 5.98588e+02 -1.36450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46477e+04 -8.18023e+04 9.19198e+05 3.00861e+02 4.61884e+02 Constr. rmsd 3.14882e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31564999 vol min/aver 0.339! load imb.: force 6.5% pme mesh/force 1.236 Step Time 31565000 63130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35066e+03 2.42773e+04 1.68521e+04 2.04865e+02 2.78440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33689e+04 -2.50176e+03 -1.48929e+05 5.70886e+02 -1.35760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43275e+04 -8.14322e+04 9.19046e+05 2.99098e+02 -6.01306e+02 Constr. rmsd 3.27774e-06 DD step 31569999 vol min/aver 0.322 load imb.: force 6.8% pme mesh/force 1.243 Step Time 31570000 63140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42674e+03 2.39205e+04 1.68369e+04 1.76587e+02 2.80259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30764e+04 -1.94148e+03 -1.49845e+05 5.94248e+02 -1.36105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46051e+04 -8.14998e+04 9.19494e+05 3.00626e+02 1.05342e+02 Constr. rmsd 3.10573e-06 DD step 31574999 vol min/aver 0.323 load imb.: force 7.0% pme mesh/force 1.183 Step Time 31575000 63150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34951e+03 2.40036e+04 1.69879e+04 2.03467e+02 2.75052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33055e+04 -1.91724e+03 -1.49964e+05 5.86237e+02 -1.36306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53488e+04 -8.09570e+04 9.19664e+05 3.04721e+02 2.23389e+02 Constr. rmsd 3.09063e-06 DD step 31579999 vol min/aver 0.332 load imb.: force 6.5% pme mesh/force 1.236 Step Time 31580000 63160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37329e+03 2.39772e+04 1.67649e+04 1.84673e+02 2.83069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29893e+04 -2.41539e+03 -1.49123e+05 5.74787e+02 -1.35822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48693e+04 -8.09530e+04 9.19760e+05 3.02081e+02 2.81672e+02 Constr. rmsd 3.27094e-06 DD step 31584999 vol min/aver 0.315 load imb.: force 6.3% pme mesh/force 1.219 Step Time 31585000 63170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30201e+03 2.43119e+04 1.67867e+04 1.68244e+02 2.78706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31085e+04 -2.30487e+03 -1.49117e+05 6.03846e+02 -1.35570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50266e+04 -8.05438e+04 9.19764e+05 3.02947e+02 1.41590e+02 Constr. rmsd 3.22277e-06 DD step 31589999 vol min/aver 0.348 load imb.: force 7.9% pme mesh/force 1.215 Step Time 31590000 63180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29748e+03 2.41760e+04 1.67981e+04 1.46941e+02 2.81684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27820e+04 -1.52427e+03 -1.49364e+05 5.50584e+02 -1.34884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58896e+04 -7.89944e+04 9.19689e+05 3.07698e+02 3.68102e+02 Constr. rmsd 3.30080e-06 DD step 31594999 vol min/aver 0.312 load imb.: force 8.9% pme mesh/force 1.234 Step Time 31595000 63190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29657e+03 2.37940e+04 1.70075e+04 1.81015e+02 2.89581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32108e+04 -2.12682e+03 -1.49054e+05 5.76782e+02 -1.35640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49399e+04 -8.07004e+04 9.20148e+05 3.02470e+02 6.71370e+02 Constr. rmsd 3.29735e-06 DD step 31599999 vol min/aver 0.311 load imb.: force 9.5% pme mesh/force 1.236 Step Time 31600000 63200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45017e+03 2.37324e+04 1.68088e+04 1.66163e+02 2.93352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30221e+04 -2.18752e+03 -1.48329e+05 5.57103e+02 -1.34890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49056e+04 -7.99847e+04 9.20449e+05 3.02281e+02 3.11454e+02 Constr. rmsd 3.22718e-06 DD step 31604999 vol min/aver 0.323 load imb.: force 20.0% pme mesh/force 1.051 Step Time 31605000 63210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21845e+03 2.37260e+04 1.68433e+04 1.76955e+02 2.90463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28761e+04 -1.78495e+03 -1.49886e+05 5.97585e+02 -1.36080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56869e+04 -8.03933e+04 9.20487e+05 3.06582e+02 1.52160e+01 Constr. rmsd 3.35846e-06 DD step 31609999 vol min/aver 0.306 load imb.: force 9.1% pme mesh/force 1.238 Step Time 31610000 63220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34657e+03 2.40831e+04 1.68605e+04 1.59607e+02 2.72292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33290e+04 -2.12223e+03 -1.48721e+05 6.09498e+02 -1.35390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51855e+04 -8.02046e+04 9.20497e+05 3.03822e+02 -1.60014e+02 Constr. rmsd 3.11498e-06 DD step 31614999 vol min/aver 0.326 load imb.: force 5.6% pme mesh/force 1.141 Step Time 31615000 63230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32486e+03 2.38656e+04 1.70642e+04 1.57498e+02 2.94941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32422e+04 -2.45690e+03 -1.48813e+05 5.82398e+02 -1.35568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48276e+04 -8.07407e+04 9.20893e+05 3.01852e+02 1.84775e+02 Constr. rmsd 3.17366e-06 DD step 31619999 vol min/aver 0.304 load imb.: force 7.3% pme mesh/force 1.172 Step Time 31620000 63240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32080e+03 2.39877e+04 1.67805e+04 2.01160e+02 2.86132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30096e+04 -2.74473e+03 -1.48491e+05 6.24019e+02 -1.35470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48817e+04 -8.05879e+04 9.21058e+05 3.02149e+02 5.71461e+01 Constr. rmsd 3.17844e-06 DD step 31624999 vol min/aver 0.322 load imb.: force 5.7% pme mesh/force 1.227 Step Time 31625000 63250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45181e+03 2.41743e+04 1.69486e+04 2.10593e+02 2.84909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31142e+04 -2.87811e+03 -1.47513e+05 5.41046e+02 -1.34330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55828e+04 -7.87469e+04 9.20863e+05 3.06009e+02 -4.76589e+02 Constr. rmsd 3.29416e-06 DD step 31629999 vol min/aver 0.301 load imb.: force 7.3% pme mesh/force 1.164 Step Time 31630000 63260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42777e+03 2.37331e+04 1.70186e+04 1.61048e+02 2.84309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32855e+04 -2.02512e+03 -1.49376e+05 5.76075e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44085e+04 -8.15179e+04 9.21306e+05 2.99544e+02 3.58191e+02 Constr. rmsd 3.04180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31634999 vol min/aver 0.291! load imb.: force 6.5% pme mesh/force 1.213 Step Time 31635000 63270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47224e+03 2.40509e+04 1.70371e+04 1.79470e+02 2.81798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34104e+04 -2.32383e+03 -1.48379e+05 6.31817e+02 -1.34924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59766e+04 -7.89471e+04 9.21316e+05 3.08177e+02 -2.12893e+02 Constr. rmsd 3.29865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31639999 vol min/aver 0.302! load imb.: force 6.9% pme mesh/force 1.217 Step Time 31640000 63280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43653e+03 2.37327e+04 1.68846e+04 1.50611e+02 2.79665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32057e+04 -1.77081e+03 -1.48728e+05 6.00424e+02 -1.35103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49710e+04 -8.01322e+04 9.21389e+05 3.02641e+02 -6.65032e+01 Constr. rmsd 3.24964e-06 DD step 31644999 vol min/aver 0.302 load imb.: force 6.8% pme mesh/force 1.183 Step Time 31645000 63290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38421e+03 2.39838e+04 1.69641e+04 1.55125e+02 2.84681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34296e+04 -1.55723e+03 -1.49823e+05 6.04760e+02 -1.35871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49759e+04 -8.08949e+04 9.21860e+05 3.02668e+02 3.94951e+02 Constr. rmsd 3.20544e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31649999 vol min/aver 0.293! load imb.: force 7.0% pme mesh/force 1.200 Step Time 31650000 63300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49216e+03 2.39811e+04 1.68895e+04 1.48997e+02 2.85730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32170e+04 -1.98238e+03 -1.48894e+05 5.61962e+02 -1.35163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55133e+04 -7.96493e+04 9.21844e+05 3.05626e+02 1.65224e+02 Constr. rmsd 3.26457e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31654999 vol min/aver 0.291! load imb.: force 7.4% pme mesh/force 1.212 Step Time 31655000 63310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14140e+03 2.39303e+04 1.69042e+04 1.46104e+02 2.73456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36237e+04 -2.29280e+03 -1.48747e+05 5.44149e+02 -1.36263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52202e+04 -8.10424e+04 9.21926e+05 3.04013e+02 3.36446e+01 Constr. rmsd 3.25405e-06 DD step 31659999 vol min/aver 0.324 load imb.: force 4.9% pme mesh/force 1.225 Step Time 31660000 63320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45439e+03 2.38127e+04 1.67094e+04 1.47124e+02 2.77734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30138e+04 -2.25445e+03 -1.49057e+05 5.95425e+02 -1.35829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48596e+04 -8.09696e+04 9.22094e+05 3.02028e+02 -5.87316e+02 Constr. rmsd 3.05751e-06 DD step 31664999 vol min/aver 0.328 load imb.: force 6.3% pme mesh/force 1.192 Step Time 31665000 63330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43751e+03 2.40195e+04 1.69307e+04 1.35372e+02 2.76184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34791e+04 -2.20579e+03 -1.48907e+05 5.86742e+02 -1.35720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47017e+04 -8.10181e+04 9.22141e+05 3.01158e+02 -1.36960e+02 Constr. rmsd 3.10701e-06 DD step 31669999 vol min/aver 0.327 load imb.: force 6.8% pme mesh/force 1.236 Step Time 31670000 63340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43979e+03 2.39158e+04 1.68620e+04 1.99444e+02 2.86687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34271e+04 -1.46859e+03 -1.48842e+05 5.68767e+02 -1.34885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57419e+04 -7.91427e+04 9.22534e+05 3.06885e+02 2.11878e+02 Constr. rmsd 3.34876e-06 DD step 31674999 vol min/aver 0.325 load imb.: force 6.8% pme mesh/force 1.213 Step Time 31675000 63350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36807e+03 2.39682e+04 1.72105e+04 1.80741e+02 2.85641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35836e+04 -2.43669e+03 -1.48995e+05 5.61429e+02 -1.35870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50743e+04 -8.07957e+04 9.22586e+05 3.03210e+02 4.89318e+02 Constr. rmsd 3.12913e-06 DD step 31679999 vol min/aver 0.321 load imb.: force 5.9% pme mesh/force 1.203 Step Time 31680000 63360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53476e+03 2.39943e+04 1.69758e+04 1.77467e+02 2.86881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35165e+04 -2.31043e+03 -1.48490e+05 5.78033e+02 -1.35188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54214e+04 -7.97662e+04 9.22774e+05 3.05120e+02 2.90311e+02 Constr. rmsd 3.12528e-06 DD step 31684999 vol min/aver 0.321 load imb.: force 6.2% pme mesh/force 1.190 Step Time 31685000 63370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32850e+03 2.38728e+04 1.68542e+04 1.57149e+02 2.80682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33635e+04 -2.71759e+03 -1.48423e+05 5.43921e+02 -1.35941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53939e+04 -8.05466e+04 9.22997e+05 3.04969e+02 -2.91015e+01 Constr. rmsd 3.15529e-06 DD step 31689999 vol min/aver 0.310 load imb.: force 7.2% pme mesh/force 1.200 Step Time 31690000 63380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54135e+03 2.40730e+04 1.70417e+04 1.68038e+02 2.76916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31762e+04 -1.91934e+03 -1.49158e+05 5.71989e+02 -1.35089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51379e+04 -7.99506e+04 9.23110e+05 3.03560e+02 -2.00008e+02 Constr. rmsd 3.32563e-06 DD step 31694999 vol min/aver 0.319 load imb.: force 10.6% pme mesh/force 1.127 Step Time 31695000 63390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34373e+03 2.43485e+04 1.70091e+04 1.46381e+02 2.82584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30515e+04 -2.30674e+03 -1.48843e+05 5.73700e+02 -1.34954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51581e+04 -7.97954e+04 9.23315e+05 3.03671e+02 -5.04771e+01 Constr. rmsd 3.18206e-06 DD step 31699999 vol min/aver 0.343 load imb.: force 6.4% pme mesh/force 1.252 Step Time 31700000 63400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22812e+03 2.41936e+04 1.68118e+04 1.80592e+02 2.88261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32755e+04 -2.10967e+03 -1.48456e+05 5.69490e+02 -1.34975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57365e+04 -7.92388e+04 9.23548e+05 3.06855e+02 5.75891e+02 Constr. rmsd 3.05180e-06 DD step 31704999 vol min/aver 0.323 load imb.: force 5.9% pme mesh/force 1.222 Step Time 31705000 63410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39841e+03 2.36048e+04 1.69918e+04 2.10093e+02 2.81597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33821e+04 -2.50212e+03 -1.48220e+05 5.57820e+02 -1.35525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51231e+04 -8.04017e+04 9.23510e+05 3.03478e+02 -3.30131e+02 Constr. rmsd 3.20837e-06 DD step 31709999 vol min/aver 0.365 load imb.: force 6.0% pme mesh/force 1.221 Step Time 31710000 63420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36782e+03 2.38892e+04 1.70561e+04 2.39905e+02 2.89782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32906e+04 -2.64723e+03 -1.47870e+05 5.53273e+02 -1.34804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51026e+04 -7.97012e+04 9.23580e+05 3.03365e+02 2.86686e+02 Constr. rmsd 3.41380e-06 DD step 31714999 vol min/aver 0.337 load imb.: force 9.3% pme mesh/force 1.213 Step Time 31715000 63430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34704e+03 2.37036e+04 1.67296e+04 1.93374e+02 2.84937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31708e+04 -2.95856e+03 -1.47302e+05 5.86201e+02 -1.35022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48617e+04 -8.01602e+04 9.23482e+05 3.02039e+02 -6.39129e+02 Constr. rmsd 3.22431e-06 DD step 31719999 vol min/aver 0.364 load imb.: force 4.8% pme mesh/force 1.203 Step Time 31720000 63440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44179e+03 2.40961e+04 1.67960e+04 1.70674e+02 2.71947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35064e+04 -2.45687e+03 -1.48336e+05 5.38830e+02 -1.35536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47906e+04 -8.07456e+04 9.24019e+05 3.01648e+02 -2.15792e+02 Constr. rmsd 3.11509e-06 DD step 31724999 vol min/aver 0.409 load imb.: force 5.9% pme mesh/force 1.186 Step Time 31725000 63450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18002e+03 2.33418e+04 1.67668e+04 1.79509e+02 2.81746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33886e+04 -2.07300e+03 -1.48771e+05 5.82834e+02 -1.36364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50652e+04 -8.12990e+04 9.24231e+05 3.03159e+02 -2.88577e+02 Constr. rmsd 3.15128e-06 DD step 31729999 vol min/aver 0.361 load imb.: force 6.5% pme mesh/force 1.187 Step Time 31730000 63460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17896e+03 2.37708e+04 1.70994e+04 1.76298e+02 2.78970e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37476e+04 -1.96403e+03 -1.49060e+05 6.15497e+02 -1.36141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52012e+04 -8.09394e+04 9.24354e+05 3.03908e+02 8.29804e+01 Constr. rmsd 3.16576e-06 DD step 31734999 vol min/aver 0.325 load imb.: force 5.5% pme mesh/force 1.216 Step Time 31735000 63470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56005e+03 2.45123e+04 1.70614e+04 1.70846e+02 2.73498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34930e+04 -2.60798e+03 -1.48224e+05 5.81052e+02 -1.34704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60915e+04 -7.86126e+04 9.24651e+05 3.08810e+02 -3.03814e+02 Constr. rmsd 3.19050e-06 DD step 31739999 vol min/aver 0.318 load imb.: force 4.9% pme mesh/force 1.196 Step Time 31740000 63480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47592e+03 2.41221e+04 1.67461e+04 2.11363e+02 2.95010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37295e+04 -2.05362e+03 -1.48595e+05 5.61151e+02 -1.35311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49964e+04 -8.03151e+04 9.24784e+05 3.02780e+02 5.53618e+02 Constr. rmsd 3.10382e-06 DD step 31744999 vol min/aver 0.331 load imb.: force 5.3% pme mesh/force 1.200 Step Time 31745000 63490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22621e+03 2.42129e+04 1.68861e+04 1.59712e+02 2.81368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39788e+04 -2.22238e+03 -1.48008e+05 5.86213e+02 -1.35324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55147e+04 -7.98092e+04 9.24749e+05 3.05634e+02 3.75795e+02 Constr. rmsd 3.29271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31749999 vol min/aver 0.296! load imb.: force 6.6% pme mesh/force 1.229 Step Time 31750000 63500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19579e+03 2.38856e+04 1.68442e+04 1.84840e+02 2.84594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37902e+04 -2.59333e+03 -1.48111e+05 5.79227e+02 -1.35958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48487e+04 -8.11098e+04 9.24870e+05 3.01967e+02 -3.73273e+01 Constr. rmsd 3.12836e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31754999 vol min/aver 0.301! load imb.: force 7.8% pme mesh/force 1.252 Step Time 31755000 63510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40129e+03 2.40236e+04 1.66948e+04 1.78218e+02 2.86939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32773e+04 -2.54246e+03 -1.48139e+05 5.83579e+02 -1.35208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49316e+04 -8.02759e+04 9.24940e+05 3.02424e+02 -4.44120e+02 Constr. rmsd 3.14194e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31759999 vol min/aver 0.286! load imb.: force 7.8% pme mesh/force 1.201 Step Time 31760000 63520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30549e+03 2.40553e+04 1.69577e+04 1.42890e+02 2.74583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34561e+04 -1.89081e+03 -1.48570e+05 5.67516e+02 -1.35142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47928e+04 -8.03495e+04 9.25193e+05 3.01660e+02 3.72048e+01 Constr. rmsd 3.22213e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31764999 vol min/aver 0.280! load imb.: force 5.9% pme mesh/force 1.195 Step Time 31765000 63530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29330e+03 2.37772e+04 1.69491e+04 1.81939e+02 2.91108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34722e+04 -2.11293e+03 -1.49298e+05 5.80235e+02 -1.36190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52037e+04 -8.09861e+04 9.25429e+05 3.03922e+02 -3.73184e+01 Constr. rmsd 3.26293e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31769999 vol min/aver 0.285! load imb.: force 7.5% pme mesh/force 1.189 Step Time 31770000 63540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28868e+03 2.39930e+04 1.68796e+04 2.01314e+02 2.90234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33698e+04 -2.31094e+03 -1.49279e+05 5.42913e+02 -1.36152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43166e+04 -8.18350e+04 9.25697e+05 2.99038e+02 3.35230e+02 Constr. rmsd 3.06112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31774999 vol min/aver 0.281! load imb.: force 8.4% pme mesh/force 1.202 Step Time 31775000 63550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33357e+03 2.41939e+04 1.68124e+04 1.64252e+02 2.77091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34322e+04 -2.53202e+03 -1.48461e+05 5.96114e+02 -1.35554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55685e+04 -7.99852e+04 9.25710e+05 3.05931e+02 -2.12987e+02 Constr. rmsd 3.04104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31779999 vol min/aver 0.297! load imb.: force 6.0% pme mesh/force 1.234 Step Time 31780000 63560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39797e+03 2.38200e+04 1.69894e+04 1.85681e+02 2.82520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33829e+04 -3.08040e+03 -1.47462e+05 5.74597e+02 -1.35133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49985e+04 -8.01341e+04 9.25913e+05 3.02792e+02 -4.11487e+02 Constr. rmsd 3.26029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31784999 vol min/aver 0.296! load imb.: force 8.2% pme mesh/force 1.202 Step Time 31785000 63570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47687e+03 2.38841e+04 1.71049e+04 1.77304e+02 2.89787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35876e+04 -2.76193e+03 -1.48579e+05 5.70729e+02 -1.35817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47358e+04 -8.10813e+04 9.26421e+05 3.01346e+02 -1.95675e+02 Constr. rmsd 3.07283e-06 DD step 31789999 vol min/aver 0.311 load imb.: force 5.6% pme mesh/force 1.202 Step Time 31790000 63580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36864e+03 2.39543e+04 1.71035e+04 1.79954e+02 2.88081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33190e+04 -2.80838e+03 -1.48784e+05 5.94410e+02 -1.35830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54055e+04 -8.04244e+04 9.26549e+05 3.05033e+02 -1.63969e+02 Constr. rmsd 3.13794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31794999 vol min/aver 0.292! load imb.: force 7.5% pme mesh/force 1.202 Step Time 31795000 63590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30690e+03 2.36700e+04 1.70524e+04 1.55513e+02 2.82209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34861e+04 -2.95136e+03 -1.47485e+05 5.44568e+02 -1.35371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47622e+04 -8.06092e+04 9.26352e+05 3.01492e+02 -1.89830e+02 Constr. rmsd 3.15050e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31799999 vol min/aver 0.288! load imb.: force 7.9% pme mesh/force 1.193 Step Time 31800000 63600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37544e+03 2.41060e+04 1.70121e+04 1.74853e+02 2.80972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38064e+04 -2.62793e+03 -1.47771e+05 5.54717e+02 -1.35173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58076e+04 -7.93650e+04 9.26570e+05 3.07247e+02 -4.11593e+02 Constr. rmsd 3.28719e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31804999 vol min/aver 0.289! load imb.: force 8.3% pme mesh/force 1.186 Step Time 31805000 63610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31610e+03 2.38547e+04 1.69229e+04 1.61754e+02 2.82908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33981e+04 -2.26415e+03 -1.49838e+05 5.24124e+02 -1.36891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48859e+04 -8.20050e+04 9.26891e+05 3.02172e+02 2.34783e+02 Constr. rmsd 3.15709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31809999 vol min/aver 0.290! load imb.: force 7.4% pme mesh/force 1.174 Step Time 31810000 63620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28511e+03 2.43748e+04 1.70228e+04 1.53218e+02 2.84875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36387e+04 -2.13104e+03 -1.48744e+05 5.56309e+02 -1.35273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52811e+04 -7.99920e+04 9.26988e+05 3.04348e+02 1.35034e+02 Constr. rmsd 3.11580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31814999 vol min/aver 0.278! load imb.: force 7.4% pme mesh/force 1.194 Step Time 31815000 63630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30037e+03 2.39151e+04 1.68522e+04 1.77364e+02 2.79150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32166e+04 -2.69437e+03 -1.48482e+05 5.39537e+02 -1.35816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51518e+04 -8.06647e+04 9.27195e+05 3.03636e+02 -5.76928e+01 Constr. rmsd 3.18693e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31819999 vol min/aver 0.298! load imb.: force 6.1% pme mesh/force 1.216 Step Time 31820000 63640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40575e+03 2.45151e+04 1.68678e+04 1.62484e+02 2.79477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31066e+04 -2.60642e+03 -1.47673e+05 6.10986e+02 -1.34029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49692e+04 -7.90601e+04 9.27219e+05 3.02631e+02 1.20418e+02 Constr. rmsd 3.16139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31824999 vol min/aver 0.295! load imb.: force 7.2% pme mesh/force 1.213 Step Time 31825000 63650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38660e+03 2.44016e+04 1.68329e+04 1.98583e+02 2.77738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32747e+04 -2.57811e+03 -1.48320e+05 5.75848e+02 -1.35000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49045e+04 -8.00957e+04 9.27437e+05 3.02275e+02 -3.42049e+02 Constr. rmsd 3.31091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31829999 vol min/aver 0.294! load imb.: force 6.0% pme mesh/force 1.213 Step Time 31830000 63660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37087e+03 2.39221e+04 1.68513e+04 1.42723e+02 2.94546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30607e+04 -2.53056e+03 -1.49694e+05 5.91182e+02 -1.36462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47855e+04 -8.16761e+04 9.27538e+05 3.01619e+02 3.14602e+02 Constr. rmsd 3.14956e-06 DD step 31834999 vol min/aver 0.312 load imb.: force 7.6% pme mesh/force 1.206 Step Time 31835000 63670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53419e+03 2.38411e+04 1.69966e+04 1.99799e+02 2.82325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31454e+04 -2.33967e+03 -1.48704e+05 5.43523e+02 -1.35251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49692e+04 -8.02816e+04 9.27712e+05 3.02631e+02 2.05488e+01 Constr. rmsd 3.23265e-06 DD step 31839999 vol min/aver 0.308 load imb.: force 10.4% pme mesh/force 1.135 Step Time 31840000 63680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21534e+03 2.36893e+04 1.67755e+04 1.68128e+02 2.85860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33488e+04 -1.63300e+03 -1.49330e+05 5.82070e+02 -1.36023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52257e+04 -8.07975e+04 9.27934e+05 3.04043e+02 9.00940e+02 Constr. rmsd 3.26566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31844999 vol min/aver 0.300! load imb.: force 6.6% pme mesh/force 1.193 Step Time 31845000 63690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38999e+03 2.36728e+04 1.70430e+04 1.87437e+02 2.88253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32730e+04 -2.23130e+03 -1.48776e+05 6.10154e+02 -1.35494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45179e+04 -8.09763e+04 9.28042e+05 3.00146e+02 3.35219e+02 Constr. rmsd 3.16773e-06 DD step 31849999 vol min/aver 0.305 load imb.: force 7.1% pme mesh/force 1.194 Step Time 31850000 63700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25648e+03 2.41722e+04 1.69093e+04 1.60435e+02 2.76694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35545e+04 -2.01634e+03 -1.48745e+05 5.67671e+02 -1.35483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52999e+04 -8.01827e+04 9.28093e+05 3.04452e+02 2.08432e+02 Constr. rmsd 3.20589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31854999 vol min/aver 0.297! load imb.: force 5.0% pme mesh/force 1.188 Step Time 31855000 63710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54564e+03 2.44181e+04 1.68673e+04 1.73567e+02 2.70342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36528e+04 -2.17297e+03 -1.48046e+05 5.95815e+02 -1.34568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55947e+04 -7.89729e+04 9.28327e+05 3.06075e+02 3.74367e+02 Constr. rmsd 3.14025e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31859999 vol min/aver 0.291! load imb.: force 8.8% pme mesh/force 1.176 Step Time 31860000 63720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26161e+03 2.39218e+04 1.69917e+04 1.89008e+02 2.87224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32496e+04 -2.58939e+03 -1.49215e+05 5.53478e+02 -1.36264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50579e+04 -8.12064e+04 9.28657e+05 3.03119e+02 2.66556e+02 Constr. rmsd 3.18199e-06 DD step 31864999 vol min/aver 0.313 load imb.: force 5.9% pme mesh/force 1.231 Step Time 31865000 63730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26223e+03 2.36777e+04 1.70140e+04 1.66331e+02 2.78793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38042e+04 -2.74317e+03 -1.47622e+05 6.03187e+02 -1.35658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53573e+04 -8.03004e+04 9.28573e+05 3.04767e+02 -1.43754e+02 Constr. rmsd 3.13196e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31869999 vol min/aver 0.292! load imb.: force 9.1% pme mesh/force 1.231 Step Time 31870000 63740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43991e+03 2.40656e+04 1.67618e+04 1.60030e+02 2.78264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31305e+04 -1.77600e+03 -1.49144e+05 5.91171e+02 -1.35250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47568e+04 -8.04931e+04 9.28472e+05 3.01461e+02 -2.85658e+01 Constr. rmsd 3.23960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31874999 vol min/aver 0.300! load imb.: force 8.6% pme mesh/force 1.223 Step Time 31875000 63750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30924e+03 2.39141e+04 1.70524e+04 1.82099e+02 2.93640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29524e+04 -2.81049e+03 -1.48378e+05 5.94215e+02 -1.35152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47783e+04 -8.03740e+04 9.28855e+05 3.01580e+02 4.97088e+01 Constr. rmsd 3.23866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31879999 vol min/aver 0.291! load imb.: force 7.2% pme mesh/force 1.212 Step Time 31880000 63760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37102e+03 2.43293e+04 1.68824e+04 1.54539e+02 2.76608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32607e+04 -2.60259e+03 -1.48140e+05 6.48149e+02 -1.34852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51068e+04 -7.97449e+04 9.28856e+05 3.03389e+02 -1.04769e+01 Constr. rmsd 3.28253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31884999 vol min/aver 0.292! load imb.: force 8.2% pme mesh/force 1.196 Step Time 31885000 63770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27045e+03 2.41012e+04 1.67165e+04 1.25052e+02 2.77807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29797e+04 -1.94644e+03 -1.49177e+05 5.91965e+02 -1.35520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49156e+04 -8.06045e+04 9.29149e+05 3.02336e+02 -4.56864e+01 Constr. rmsd 3.50086e-06 DD step 31889999 vol min/aver 0.297 load imb.: force 9.1% pme mesh/force 1.144 Step Time 31890000 63780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38249e+03 2.39974e+04 1.69956e+04 1.95658e+02 2.82690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34189e+04 -1.89916e+03 -1.49570e+05 5.41519e+02 -1.35948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46766e+04 -8.12715e+04 9.29607e+05 3.01020e+02 1.25396e+02 Constr. rmsd 3.07528e-06 DD step 31894999 vol min/aver 0.309 load imb.: force 8.9% pme mesh/force 1.237 Step Time 31895000 63790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34514e+03 2.41721e+04 1.68903e+04 1.55494e+02 2.92448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35303e+04 -2.41134e+03 -1.49113e+05 5.66640e+02 -1.36000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52954e+04 -8.07046e+04 9.29700e+05 3.04427e+02 2.13410e+02 Constr. rmsd 3.20333e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31899999 vol min/aver 0.285! load imb.: force 5.3% pme mesh/force 1.190 Step Time 31900000 63800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47348e+03 2.41994e+04 1.68306e+04 1.69178e+02 2.83937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35023e+04 -2.91358e+03 -1.48148e+05 5.52696e+02 -1.35499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46569e+04 -8.08418e+04 9.29634e+05 3.00912e+02 -1.58780e+02 Constr. rmsd 3.21149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31904999 vol min/aver 0.290! load imb.: force 5.2% pme mesh/force 1.205 Step Time 31905000 63810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23192e+03 2.40656e+04 1.68637e+04 1.97527e+02 2.76270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36350e+04 -2.26886e+03 -1.48999e+05 5.81362e+02 -1.36200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56103e+04 -8.05893e+04 9.29905e+05 3.06161e+02 2.17185e+00 Constr. rmsd 3.22050e-06 DD step 31909999 vol min/aver 0.311 load imb.: force 7.3% pme mesh/force 1.205 Step Time 31910000 63820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51150e+03 2.38548e+04 1.68481e+04 1.44900e+02 2.79635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36760e+04 -2.06750e+03 -1.48532e+05 5.47171e+02 -1.35573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46284e+04 -8.09447e+04 9.30038e+05 3.00755e+02 7.04786e+01 Constr. rmsd 3.08270e-06 DD step 31914999 vol min/aver 0.305 load imb.: force 5.8% pme mesh/force 1.221 Step Time 31915000 63830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35083e+03 2.36806e+04 1.67654e+04 1.42865e+02 2.82731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36356e+04 -2.33140e+03 -1.49861e+05 5.82509e+02 -1.37478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43482e+04 -8.31298e+04 9.30248e+05 2.99212e+02 2.00802e+02 Constr. rmsd 3.06911e-06 DD step 31919999 vol min/aver 0.308 load imb.: force 6.3% pme mesh/force 1.230 Step Time 31920000 63840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39009e+03 2.40290e+04 1.67129e+04 1.65109e+02 2.84221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34912e+04 -2.25506e+03 -1.49043e+05 6.12568e+02 -1.36037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54507e+04 -8.05863e+04 9.30233e+05 3.05282e+02 2.27536e+02 Constr. rmsd 3.24211e-06 DD step 31924999 vol min/aver 0.302 load imb.: force 8.7% pme mesh/force 1.202 Step Time 31925000 63850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44909e+03 2.41004e+04 1.67605e+04 1.91872e+02 2.83256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32245e+04 -2.76958e+03 -1.48866e+05 6.34188e+02 -1.35891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50303e+04 -8.08609e+04 9.30353e+05 3.02967e+02 -2.44481e+02 Constr. rmsd 3.15598e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31929999 vol min/aver 0.288! load imb.: force 7.2% pme mesh/force 1.203 Step Time 31930000 63860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52231e+03 2.38739e+04 1.69307e+04 1.75670e+02 2.76912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34707e+04 -2.69355e+03 -1.48465e+05 5.82944e+02 -1.35775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48615e+04 -8.09130e+04 9.30548e+05 3.02038e+02 -5.22770e+02 Constr. rmsd 3.25065e-06 DD step 31934999 vol min/aver 0.309 load imb.: force 8.4% pme mesh/force 1.253 Step Time 31935000 63870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23872e+03 2.42385e+04 1.67518e+04 1.59102e+02 2.79177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31293e+04 -2.24840e+03 -1.49274e+05 5.66022e+02 -1.35905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48661e+04 -8.10392e+04 9.30733e+05 3.02064e+02 -3.04005e+01 Constr. rmsd 3.20044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31939999 vol min/aver 0.299! load imb.: force 6.4% pme mesh/force 1.185 Step Time 31940000 63880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24074e+03 2.36581e+04 1.68218e+04 1.62624e+02 2.80486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32853e+04 -2.81986e+03 -1.48631e+05 5.74322e+02 -1.36473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47669e+04 -8.17065e+04 9.30977e+05 3.01517e+02 -1.28824e+02 Constr. rmsd 3.05519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31944999 vol min/aver 0.297! load imb.: force 7.8% pme mesh/force 1.175 Step Time 31945000 63890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40903e+03 2.41324e+04 1.69599e+04 1.92257e+02 2.88125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34828e+04 -2.58543e+03 -1.48287e+05 5.68951e+02 -1.35211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59657e+04 -7.92455e+04 9.31317e+05 3.08117e+02 2.67358e+02 Constr. rmsd 3.14977e-06 DD step 31949999 vol min/aver 0.302 load imb.: force 5.9% pme mesh/force 1.211 Step Time 31950000 63900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17754e+03 2.39291e+04 1.66123e+04 1.37322e+02 2.83780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35853e+04 -2.10909e+03 -1.48981e+05 5.81526e+02 -1.36400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46996e+04 -8.17005e+04 9.31330e+05 3.01147e+02 4.38393e+02 Constr. rmsd 3.26541e-06 DD step 31954999 vol min/aver 0.302 load imb.: force 6.4% pme mesh/force 1.213 Step Time 31955000 63910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28260e+03 2.39611e+04 1.68757e+04 1.57592e+02 2.91917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36086e+04 -2.25388e+03 -1.48564e+05 5.85852e+02 -1.35644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51286e+04 -8.05158e+04 9.31651e+05 3.03509e+02 2.39907e+02 Constr. rmsd 3.03880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31959999 vol min/aver 0.292! load imb.: force 6.8% pme mesh/force 1.227 Step Time 31960000 63920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41317e+03 2.37963e+04 1.68860e+04 1.96535e+02 3.00081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32714e+04 -2.24487e+03 -1.48537e+05 5.83633e+02 -1.35177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52572e+04 -7.99196e+04 9.31843e+05 3.04216e+02 5.36292e+02 Constr. rmsd 3.18100e-06 DD step 31964999 vol min/aver 0.296 load imb.: force 7.5% pme mesh/force 1.202 Step Time 31965000 63930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56810e+03 2.39736e+04 1.66577e+04 1.61450e+02 2.70112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31306e+04 -2.77454e+03 -1.48845e+05 6.19964e+02 -1.36068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49515e+04 -8.11166e+04 9.31868e+05 3.02534e+02 -6.07773e+02 Constr. rmsd 3.23416e-06 DD step 31969999 vol min/aver 0.291 load imb.: force 5.9% pme mesh/force 1.182 Step Time 31970000 63940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49944e+03 2.39627e+04 1.67463e+04 1.33000e+02 2.78913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30170e+04 -3.11867e+03 -1.48521e+05 5.28968e+02 -1.35997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57042e+04 -8.02928e+04 9.32123e+05 3.06677e+02 -2.27746e+02 Constr. rmsd 3.14522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31974999 vol min/aver 0.298! load imb.: force 6.1% pme mesh/force 1.180 Step Time 31975000 63950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32562e+03 2.43433e+04 1.65812e+04 1.75806e+02 2.80147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29898e+04 -2.94521e+03 -1.48687e+05 5.61090e+02 -1.35834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45309e+04 -8.13028e+04 9.32315e+05 3.00218e+02 -5.96789e+01 Constr. rmsd 3.08554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31979999 vol min/aver 0.288! load imb.: force 6.5% pme mesh/force 1.220 Step Time 31980000 63960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37427e+03 2.39322e+04 1.68626e+04 1.71239e+02 2.84246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32812e+04 -2.04821e+03 -1.49196e+05 5.69214e+02 -1.35773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50607e+04 -8.07123e+04 9.32301e+05 3.03135e+02 2.71388e+02 Constr. rmsd 3.05644e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31984999 vol min/aver 0.277! load imb.: force 5.5% pme mesh/force 1.184 Step Time 31985000 63970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38719e+03 2.39348e+04 1.68780e+04 1.85889e+02 2.79447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30317e+04 -2.62454e+03 -1.49459e+05 5.72916e+02 -1.36362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54346e+04 -8.09276e+04 9.32556e+05 3.05193e+02 -1.52891e+02 Constr. rmsd 3.21049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 31989999 vol min/aver 0.283! load imb.: force 10.3% pme mesh/force 1.123 Step Time 31990000 63980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42462e+03 2.39296e+04 1.67873e+04 1.70822e+02 2.80627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31476e+04 -2.73620e+03 -1.48797e+05 5.49605e+02 -1.36012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48398e+04 -8.11727e+04 9.32844e+05 3.01919e+02 -5.82924e+01 Constr. rmsd 3.27492e-06 DD step 31994999 vol min/aver 0.308 load imb.: force 5.3% pme mesh/force 1.197 Step Time 31995000 63990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39197e+03 2.39540e+04 1.68699e+04 1.61127e+02 2.81973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31110e+04 -2.92758e+03 -1.48766e+05 5.30662e+02 -1.36077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51132e+04 -8.09634e+04 9.32938e+05 3.03424e+02 -2.50344e+02 Constr. rmsd 3.36367e-06 DD step 31999999 vol min/aver 0.302 load imb.: force 6.8% pme mesh/force 1.198 Step Time 32000000 64000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49771e+03 2.41468e+04 1.65033e+04 1.54125e+02 2.82959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30980e+04 -2.74964e+03 -1.48583e+05 5.42105e+02 -1.35757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54353e+04 -8.03220e+04 9.32971e+05 3.05197e+02 -4.06508e+02 Constr. rmsd 3.32527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32004999 vol min/aver 0.284! load imb.: force 6.7% pme mesh/force 1.231 Step Time 32005000 64010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31963e+03 2.39016e+04 1.67715e+04 1.90963e+02 2.83737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33946e+04 -3.14486e+03 -1.47495e+05 5.95813e+02 -1.35417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47809e+04 -8.06364e+04 9.33136e+05 3.01594e+02 2.39617e+01 Constr. rmsd 3.30456e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32009999 vol min/aver 0.285! load imb.: force 5.4% pme mesh/force 1.250 Step Time 32010000 64020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38690e+03 2.41267e+04 1.66968e+04 1.56267e+02 2.74837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31289e+04 -2.19318e+03 -1.48551e+05 5.82702e+02 -1.35176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58966e+04 -7.92790e+04 9.33057e+05 3.07737e+02 -3.05375e+02 Constr. rmsd 3.28341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32014999 vol min/aver 0.282! load imb.: force 9.1% pme mesh/force 1.185 Step Time 32015000 64030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60689e+03 2.37433e+04 1.69486e+04 1.41994e+02 2.76348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33777e+04 -2.26990e+03 -1.48521e+05 5.74139e+02 -1.35390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47177e+04 -8.06725e+04 9.33304e+05 3.01246e+02 -1.63624e+02 Constr. rmsd 3.13371e-06 DD step 32019999 vol min/aver 0.305 load imb.: force 7.1% pme mesh/force 1.233 Step Time 32020000 64040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52015e+03 2.38860e+04 1.67003e+04 2.34249e+02 2.74106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32937e+04 -2.05716e+03 -1.49003e+05 5.85999e+02 -1.35686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54122e+04 -8.02740e+04 9.33442e+05 3.05070e+02 -4.50559e+02 Constr. rmsd 3.03210e-06 DD step 32024999 vol min/aver 0.305 load imb.: force 5.4% pme mesh/force 1.203 Step Time 32025000 64050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43230e+03 2.37529e+04 1.69049e+04 1.75157e+02 2.79811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35056e+04 -2.43370e+03 -1.49098e+05 5.54890e+02 -1.36420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50300e+04 -8.13895e+04 9.33848e+05 3.02966e+02 1.91124e+02 Constr. rmsd 3.10838e-06 DD step 32029999 vol min/aver 0.316 load imb.: force 5.5% pme mesh/force 1.189 Step Time 32030000 64060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27408e+03 2.35105e+04 1.66055e+04 1.74929e+02 2.94381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29756e+04 -2.03972e+03 -1.49818e+05 5.86980e+02 -1.36738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44186e+04 -8.23193e+04 9.34055e+05 2.99599e+02 -3.19679e+01 Constr. rmsd 3.17013e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32034999 vol min/aver 0.295! load imb.: force 11.3% pme mesh/force 1.189 Step Time 32035000 64070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35279e+03 2.40671e+04 1.69572e+04 1.72149e+02 2.76288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36053e+04 -2.45208e+03 -1.48614e+05 5.90184e+02 -1.35769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50259e+04 -8.07429e+04 9.34122e+05 3.02943e+02 1.52067e+01 Constr. rmsd 3.17517e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32039999 vol min/aver 0.285! load imb.: force 7.3% pme mesh/force 1.176 Step Time 32040000 64080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42137e+03 2.40908e+04 1.69331e+04 1.74352e+02 2.68664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36180e+04 -2.28887e+03 -1.49130e+05 5.62271e+02 -1.36168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53981e+04 -8.07697e+04 9.34045e+05 3.04992e+02 -5.22965e+02 Constr. rmsd 3.21096e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32044999 vol min/aver 0.296! load imb.: force 5.4% pme mesh/force 1.211 Step Time 32045000 64090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34245e+03 2.41304e+04 1.70525e+04 1.65516e+02 2.79734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32441e+04 -1.57465e+03 -1.49908e+05 6.14329e+02 -1.35624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46626e+04 -8.09617e+04 9.34365e+05 3.00943e+02 4.87980e+02 Constr. rmsd 3.01412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32049999 vol min/aver 0.292! load imb.: force 5.6% pme mesh/force 1.221 Step Time 32050000 64100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36537e+03 2.45255e+04 1.69459e+04 1.83427e+02 2.82032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33414e+04 -2.23969e+03 -1.47805e+05 5.78332e+02 -1.33967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53198e+04 -7.86471e+04 9.34393e+05 3.04561e+02 -2.41812e+02 Constr. rmsd 3.19228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32054999 vol min/aver 0.294! load imb.: force 10.2% pme mesh/force 1.154 Step Time 32055000 64110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41567e+03 2.38053e+04 1.67982e+04 1.79425e+02 2.81643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28182e+04 -2.03541e+03 -1.49315e+05 5.73954e+02 -1.35579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49819e+04 -8.05974e+04 9.34663e+05 3.02701e+02 -3.01201e+02 Constr. rmsd 3.27460e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32059999 vol min/aver 0.293! load imb.: force 6.4% pme mesh/force 1.190 Step Time 32060000 64120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37252e+03 2.44144e+04 1.68676e+04 1.80304e+02 2.73951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31717e+04 -2.33942e+03 -1.48928e+05 5.74489e+02 -1.35291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51814e+04 -8.01093e+04 9.34858e+05 3.03799e+02 1.28478e+02 Constr. rmsd 3.20410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32064999 vol min/aver 0.297! load imb.: force 7.7% pme mesh/force 1.222 Step Time 32065000 64130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48289e+03 2.44203e+04 1.71056e+04 2.10512e+02 2.85301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33590e+04 -2.38361e+03 -1.47793e+05 5.91701e+02 -1.33872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53601e+04 -7.85119e+04 9.34943e+05 3.04783e+02 1.80269e+02 Constr. rmsd 3.24455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32069999 vol min/aver 0.287! load imb.: force 9.8% pme mesh/force 1.176 Step Time 32070000 64140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33860e+03 2.42751e+04 1.69401e+04 1.46574e+02 2.76242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34217e+04 -2.98923e+03 -1.47853e+05 5.66648e+02 -1.35234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53013e+04 -7.99329e+04 9.35274e+05 3.04459e+02 -6.04333e+01 Constr. rmsd 3.33706e-06 DD step 32074999 vol min/aver 0.302 load imb.: force 11.2% pme mesh/force 1.175 Step Time 32075000 64150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33978e+03 2.39995e+04 1.68972e+04 1.95045e+02 2.70053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29989e+04 -1.54228e+03 -1.49983e+05 5.43263e+02 -1.35849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45662e+04 -8.12825e+04 9.35624e+05 3.00412e+02 1.86772e+02 Constr. rmsd 3.09186e-06 DD step 32079999 vol min/aver 0.318 load imb.: force 6.8% pme mesh/force 1.174 Step Time 32080000 64160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32685e+03 2.39978e+04 1.68525e+04 1.56089e+02 2.78221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35387e+04 -1.74403e+03 -1.49961e+05 5.55909e+02 -1.36573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56086e+04 -8.09640e+04 9.35758e+05 3.06151e+02 3.91037e+02 Constr. rmsd 3.32746e-06 DD step 32084999 vol min/aver 0.297 load imb.: force 8.6% pme mesh/force 1.199 Step Time 32085000 64170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28024e+03 2.45125e+04 1.67540e+04 1.48285e+02 2.81431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31876e+04 -2.51012e+03 -1.49088e+05 5.59300e+02 -1.35717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51360e+04 -8.05811e+04 9.35787e+05 3.03549e+02 7.07145e+01 Constr. rmsd 3.34373e-06 DD step 32089999 vol min/aver 0.314 load imb.: force 6.9% pme mesh/force 1.174 Step Time 32090000 64180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36414e+03 2.39790e+04 1.67084e+04 1.67693e+02 2.77335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29442e+04 -2.52569e+03 -1.49251e+05 5.69320e+02 -1.36159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44413e+04 -8.17176e+04 9.35971e+05 2.99724e+02 -1.20579e+01 Constr. rmsd 3.30939e-06 DD step 32094999 vol min/aver 0.322 load imb.: force 5.6% pme mesh/force 1.207 Step Time 32095000 64190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40842e+03 2.41666e+04 1.68422e+04 1.53221e+02 2.79106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31928e+04 -2.56839e+03 -1.48724e+05 5.41506e+02 -1.35582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50798e+04 -8.05019e+04 9.36064e+05 3.03240e+02 -1.87972e+02 Constr. rmsd 3.19571e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32099999 vol min/aver 0.293! load imb.: force 5.2% pme mesh/force 1.221 Step Time 32100000 64200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26985e+03 2.40834e+04 1.67893e+04 1.58688e+02 2.83878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29968e+04 -2.17464e+03 -1.49609e+05 5.73821e+02 -1.36067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52077e+04 -8.08592e+04 9.36283e+05 3.03944e+02 3.93445e+02 Constr. rmsd 3.11767e-06 DD step 32104999 vol min/aver 0.313 load imb.: force 5.3% pme mesh/force 1.218 Step Time 32105000 64210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43261e+03 2.41314e+04 1.70402e+04 1.78453e+02 2.81087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32502e+04 -2.58685e+03 -1.48254e+05 5.49693e+02 -1.34948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48384e+04 -8.01092e+04 9.36520e+05 3.01911e+02 2.99184e+02 Constr. rmsd 3.18669e-06 DD step 32109999 vol min/aver 0.309 load imb.: force 6.4% pme mesh/force 1.169 Step Time 32110000 64220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37322e+03 2.41755e+04 1.67707e+04 1.42873e+02 2.78820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31053e+04 -2.45132e+03 -1.48782e+05 5.60566e+02 -1.35527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55789e+04 -7.99482e+04 9.36775e+05 3.05988e+02 2.52023e+02 Constr. rmsd 3.10430e-06 DD step 32114999 vol min/aver 0.318 load imb.: force 10.8% pme mesh/force 1.172 Step Time 32115000 64230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43212e+03 2.40490e+04 1.65164e+04 1.52333e+02 2.83892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28177e+04 -2.02729e+03 -1.49423e+05 5.54270e+02 -1.35725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47715e+04 -8.09533e+04 9.36831e+05 3.01542e+02 2.36444e+02 Constr. rmsd 3.23880e-06 DD step 32119999 vol min/aver 0.355 load imb.: force 4.4% pme mesh/force 1.211 Step Time 32120000 64240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22394e+03 2.40841e+04 1.66819e+04 1.74468e+02 2.79522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30247e+04 -2.35301e+03 -1.49053e+05 5.63058e+02 -1.35909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50266e+04 -8.08819e+04 9.36936e+05 3.02947e+02 2.74022e+02 Constr. rmsd 3.19040e-06 DD step 32124999 vol min/aver 0.360 load imb.: force 7.0% pme mesh/force 1.182 Step Time 32125000 64250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46029e+03 2.36919e+04 1.68387e+04 1.71654e+02 2.85352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30149e+04 -2.50118e+03 -1.48556e+05 5.83591e+02 -1.35473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53154e+04 -8.01574e+04 9.36905e+05 3.04537e+02 3.47457e+02 Constr. rmsd 3.18034e-06 DD step 32129999 vol min/aver 0.321 load imb.: force 8.1% pme mesh/force 1.169 Step Time 32130000 64260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42937e+03 2.43394e+04 1.67755e+04 1.70746e+02 2.71779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32747e+04 -2.23470e+03 -1.48540e+05 6.05030e+02 -1.35012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51599e+04 -7.98521e+04 9.37226e+05 3.03681e+02 3.92765e+02 Constr. rmsd 3.13729e-06 DD step 32134999 vol min/aver 0.324 load imb.: force 7.8% pme mesh/force 1.214 Step Time 32135000 64270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34194e+03 2.40207e+04 1.69602e+04 1.49949e+02 2.84828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30742e+04 -2.33051e+03 -1.49015e+05 6.03111e+02 -1.35495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47199e+04 -8.07755e+04 9.37294e+05 3.01259e+02 8.49614e+01 Constr. rmsd 3.23424e-06 DD step 32139999 vol min/aver 0.311 load imb.: force 8.4% pme mesh/force 1.208 Step Time 32140000 64280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30741e+03 2.37953e+04 1.71803e+04 1.89475e+02 2.83874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36756e+04 -2.67163e+03 -1.47849e+05 5.50109e+02 -1.35335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45293e+04 -8.08060e+04 9.37287e+05 3.00209e+02 -6.74096e+02 Constr. rmsd 3.21497e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32144999 vol min/aver 0.286! load imb.: force 5.3% pme mesh/force 1.209 Step Time 32145000 64290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33324e+03 2.40522e+04 1.69296e+04 1.48087e+02 2.77003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33538e+04 -2.85647e+03 -1.47363e+05 5.61851e+02 -1.34778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54609e+04 -7.93174e+04 9.37704e+05 3.05338e+02 1.64152e+02 Constr. rmsd 3.24987e-06 DD step 32149999 vol min/aver 0.313 load imb.: force 4.5% pme mesh/force 1.229 Step Time 32150000 64300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28313e+03 2.41879e+04 1.67792e+04 1.70332e+02 2.76791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33295e+04 -2.03686e+03 -1.48956e+05 5.84125e+02 -1.35550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44028e+04 -8.11468e+04 9.37897e+05 2.99513e+02 1.29939e+02 Constr. rmsd 3.08865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32154999 vol min/aver 0.289! load imb.: force 4.9% pme mesh/force 1.178 Step Time 32155000 64310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34076e+03 2.40374e+04 1.69806e+04 1.78696e+02 2.88229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33556e+04 -2.13882e+03 -1.49151e+05 5.85454e+02 -1.35640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51869e+04 -8.04532e+04 9.38354e+05 3.03830e+02 5.00550e+02 Constr. rmsd 3.10640e-06 DD step 32159999 vol min/aver 0.310 load imb.: force 6.0% pme mesh/force 1.221 Step Time 32160000 64320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59538e+03 2.41222e+04 1.70146e+04 1.56299e+02 2.85457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31540e+04 -2.11709e+03 -1.49178e+05 5.84762e+02 -1.35121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50950e+04 -8.00263e+04 9.38440e+05 3.03324e+02 -3.35312e+02 Constr. rmsd 3.13727e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32164999 vol min/aver 0.293! load imb.: force 8.0% pme mesh/force 1.176 Step Time 32165000 64330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28889e+03 2.42441e+04 1.69598e+04 1.86661e+02 2.71297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30393e+04 -2.23629e+03 -1.49676e+05 5.75834e+02 -1.35984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47976e+04 -8.11861e+04 9.38381e+05 3.01686e+02 -3.45437e+02 Constr. rmsd 3.21622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32169999 vol min/aver 0.294! load imb.: force 9.0% pme mesh/force 1.202 Step Time 32170000 64340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41707e+03 2.41058e+04 1.68396e+04 1.78990e+02 2.76622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32746e+04 -2.36931e+03 -1.48855e+05 5.82943e+02 -1.35608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63388e+04 -7.92697e+04 9.38715e+05 3.10171e+02 3.47301e+02 Constr. rmsd 3.34893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32174999 vol min/aver 0.303! load imb.: force 7.1% pme mesh/force 1.211 Step Time 32175000 64350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26748e+03 2.37746e+04 1.68807e+04 1.76838e+02 2.89885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33627e+04 -2.17042e+03 -1.48304e+05 5.85885e+02 -1.35252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46958e+04 -8.05566e+04 9.38575e+05 3.01126e+02 7.76725e+02 Constr. rmsd 3.23824e-06 DD step 32179999 vol min/aver 0.298 load imb.: force 9.9% pme mesh/force 1.216 Step Time 32180000 64360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43411e+03 2.42001e+04 1.70189e+04 1.52158e+02 2.81390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34137e+04 -2.74350e+03 -1.48455e+05 5.48949e+02 -1.35444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48238e+04 -8.06207e+04 9.38730e+05 3.01830e+02 -3.56214e+02 Constr. rmsd 3.10879e-06 DD step 32184999 vol min/aver 0.321 load imb.: force 7.8% pme mesh/force 1.232 Step Time 32185000 64370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40060e+03 2.37534e+04 1.68249e+04 1.72137e+02 2.80750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32888e+04 -1.82375e+03 -1.49511e+05 5.70330e+02 -1.36094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50615e+04 -8.10328e+04 9.38868e+05 3.03139e+02 4.89511e+01 Constr. rmsd 3.17226e-06 DD step 32189999 vol min/aver 0.340 load imb.: force 6.2% pme mesh/force 1.213 Step Time 32190000 64380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19805e+03 2.43013e+04 1.69381e+04 1.65521e+02 2.90020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32411e+04 -2.61089e+03 -1.49366e+05 5.94229e+02 -1.36120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43922e+04 -8.17280e+04 9.39394e+05 2.99454e+02 4.66390e+02 Constr. rmsd 3.03387e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32194999 vol min/aver 0.304! load imb.: force 7.0% pme mesh/force 1.160 Step Time 32195000 64390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40905e+03 2.41000e+04 1.67276e+04 1.93008e+02 2.78339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38418e+04 -1.71436e+03 -1.49158e+05 5.47946e+02 -1.35953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51931e+04 -8.07600e+04 9.39195e+05 3.03864e+02 6.88541e+02 Constr. rmsd 3.13057e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32199999 vol min/aver 0.294! load imb.: force 6.2% pme mesh/force 1.211 Step Time 32200000 64400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38982e+03 2.37997e+04 1.69238e+04 1.62649e+02 2.82741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34998e+04 -2.02902e+03 -1.49153e+05 5.16944e+02 -1.36061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53006e+04 -8.07604e+04 9.39258e+05 3.04455e+02 1.25537e+02 Constr. rmsd 3.13792e-06 DD step 32204999 vol min/aver 0.300 load imb.: force 8.1% pme mesh/force 1.156 Step Time 32205000 64410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60144e+03 2.39451e+04 1.69052e+04 1.79198e+02 2.80154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36096e+04 -2.20002e+03 -1.48456e+05 5.55488e+02 -1.35277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53440e+04 -7.99333e+04 9.39486e+05 3.04694e+02 -5.25464e+01 Constr. rmsd 3.35792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32209999 vol min/aver 0.286! load imb.: force 6.2% pme mesh/force 1.188 Step Time 32210000 64420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54736e+03 2.38868e+04 1.69245e+04 1.85380e+02 2.78711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33709e+04 -2.03090e+03 -1.48685e+05 5.66901e+02 -1.35189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55371e+04 -7.96520e+04 9.39458e+05 3.05758e+02 -1.14552e+02 Constr. rmsd 3.20538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32214999 vol min/aver 0.299! load imb.: force 6.4% pme mesh/force 1.187 Step Time 32215000 64430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40628e+03 2.37004e+04 1.68355e+04 1.76809e+02 2.66509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36273e+04 -2.79703e+03 -1.48320e+05 5.54314e+02 -1.36406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42844e+04 -8.21216e+04 9.39897e+05 2.98861e+02 -6.93306e+01 Constr. rmsd 3.29844e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32219999 vol min/aver 0.297! load imb.: force 6.1% pme mesh/force 1.241 Step Time 32220000 64440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54781e+03 2.39698e+04 1.68738e+04 1.75337e+02 2.85114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32170e+04 -1.69941e+03 -1.49093e+05 5.92925e+02 -1.34998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52445e+04 -7.97540e+04 9.39870e+05 3.04146e+02 8.89251e+01 Constr. rmsd 3.20049e-06 DD step 32224999 vol min/aver 0.296 load imb.: force 6.9% pme mesh/force 1.215 Step Time 32225000 64450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33085e+03 2.40700e+04 1.69080e+04 1.50135e+02 2.81357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30577e+04 -2.03924e+03 -1.48696e+05 5.44997e+02 -1.34976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54329e+04 -7.95427e+04 9.40095e+05 3.05184e+02 7.95861e+02 Constr. rmsd 3.16946e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32229999 vol min/aver 0.285! load imb.: force 8.0% pme mesh/force 1.186 Step Time 32230000 64460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21240e+03 2.41381e+04 1.69216e+04 1.79576e+02 2.78538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33540e+04 -2.70424e+03 -1.48637e+05 5.83732e+02 -1.35874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39689e+04 -8.19052e+04 9.40264e+05 2.97124e+02 1.49365e+02 Constr. rmsd 3.06110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32234999 vol min/aver 0.288! load imb.: force 8.0% pme mesh/force 1.174 Step Time 32235000 64470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23695e+03 2.42934e+04 1.69889e+04 1.77166e+02 2.81857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32009e+04 -2.12860e+03 -1.49049e+05 5.67967e+02 -1.35295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50300e+04 -8.02651e+04 9.40508e+05 3.02966e+02 2.65410e+01 Constr. rmsd 3.23049e-06 DD step 32239999 vol min/aver 0.314 load imb.: force 5.5% pme mesh/force 1.243 Step Time 32240000 64480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38201e+03 2.40714e+04 1.68590e+04 1.90394e+02 2.78762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33682e+04 -2.84191e+03 -1.47635e+05 6.13409e+02 -1.34941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43615e+04 -8.05795e+04 9.40537e+05 2.99285e+02 -3.36774e+02 Constr. rmsd 3.22640e-06 DD step 32244999 vol min/aver 0.331 load imb.: force 8.1% pme mesh/force 1.182 Step Time 32245000 64490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41010e+03 2.40016e+04 1.70160e+04 1.54375e+02 2.81266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33680e+04 -2.18768e+03 -1.48410e+05 5.87866e+02 -1.34983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51961e+04 -7.97868e+04 9.40507e+05 3.03880e+02 -2.57006e+02 Constr. rmsd 3.14528e-06 DD step 32249999 vol min/aver 0.333 load imb.: force 6.9% pme mesh/force 1.202 Step Time 32250000 64500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48772e+03 2.42722e+04 1.68811e+04 1.74505e+02 2.66455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33858e+04 -2.30580e+03 -1.48030e+05 5.78439e+02 -1.34663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50731e+04 -7.95897e+04 9.40889e+05 3.03203e+02 -2.58807e+02 Constr. rmsd 3.20253e-06 DD step 32254999 vol min/aver 0.321 load imb.: force 7.7% pme mesh/force 1.153 Step Time 32255000 64510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54949e+03 2.43149e+04 1.67077e+04 1.65081e+02 2.74815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34541e+04 -2.19125e+03 -1.49509e+05 5.44659e+02 -1.36124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50832e+04 -8.10412e+04 9.41305e+05 3.03259e+02 -1.50499e+02 Constr. rmsd 3.00927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32259999 vol min/aver 0.291! load imb.: force 7.2% pme mesh/force 1.238 Step Time 32260000 64520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40711e+03 2.40936e+04 1.69885e+04 1.60706e+02 2.84380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35189e+04 -2.40833e+03 -1.48245e+05 5.73546e+02 -1.35105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49434e+04 -8.01613e+04 9.41146e+05 3.02489e+02 -2.29147e+02 Constr. rmsd 3.23569e-06 DD step 32264999 vol min/aver 0.334 load imb.: force 8.5% pme mesh/force 1.192 Step Time 32265000 64530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33083e+03 2.37995e+04 1.70760e+04 1.69065e+02 2.85704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33576e+04 -1.90130e+03 -1.49352e+05 5.51972e+02 -1.35826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48278e+04 -8.09983e+04 9.41200e+05 3.01852e+02 3.24570e+01 Constr. rmsd 3.26875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32269999 vol min/aver 0.294! load imb.: force 7.1% pme mesh/force 1.201 Step Time 32270000 64540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39009e+03 2.37549e+04 1.71146e+04 1.97701e+02 2.95528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35401e+04 -2.22883e+03 -1.47964e+05 5.57209e+02 -1.34763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48034e+04 -7.99592e+04 9.41447e+05 3.01718e+02 2.92345e+02 Constr. rmsd 3.14112e-06 DD step 32274999 vol min/aver 0.312 load imb.: force 5.2% pme mesh/force 1.204 Step Time 32275000 64550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35449e+03 2.40551e+04 1.67104e+04 1.68756e+02 2.82893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34112e+04 -2.05658e+03 -1.49334e+05 5.94143e+02 -1.36090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45305e+04 -8.15593e+04 9.41656e+05 3.00216e+02 2.13584e+02 Constr. rmsd 3.13227e-06 DD step 32279999 vol min/aver 0.312 load imb.: force 7.0% pme mesh/force 1.193 Step Time 32280000 64560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41987e+03 2.40895e+04 1.68542e+04 1.83537e+02 2.87724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31396e+04 -2.06422e+03 -1.49158e+05 5.90098e+02 -1.35348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51329e+04 -8.02150e+04 9.41804e+05 3.03532e+02 5.27709e+01 Constr. rmsd 3.25055e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32284999 vol min/aver 0.301! load imb.: force 5.7% pme mesh/force 1.218 Step Time 32285000 64570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47615e+03 2.43103e+04 1.70746e+04 1.92446e+02 2.78968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35078e+04 -1.99162e+03 -1.48897e+05 5.59437e+02 -1.34994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56880e+04 -7.93057e+04 9.42025e+05 3.06588e+02 2.81698e+02 Constr. rmsd 3.24191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32289999 vol min/aver 0.294! load imb.: force 3.7% pme mesh/force 1.219 Step Time 32290000 64580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43659e+03 2.41713e+04 1.67488e+04 1.95517e+02 2.86866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35790e+04 -1.89655e+03 -1.48457e+05 6.02597e+02 -1.34909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43973e+04 -8.05122e+04 9.42304e+05 2.99482e+02 3.84002e+02 Constr. rmsd 3.07324e-06 DD step 32294999 vol min/aver 0.306 load imb.: force 5.7% pme mesh/force 1.184 Step Time 32295000 64590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35419e+03 2.43518e+04 1.68935e+04 1.65013e+02 2.86495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37525e+04 -2.16565e+03 -1.48846e+05 5.61215e+02 -1.35573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53360e+04 -8.02374e+04 9.42390e+05 3.04650e+02 3.55152e+02 Constr. rmsd 3.12913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32299999 vol min/aver 0.291! load imb.: force 6.8% pme mesh/force 1.194 Step Time 32300000 64600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40565e+03 2.45344e+04 1.68988e+04 1.69143e+02 2.76929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33451e+04 -1.50600e+03 -1.49295e+05 5.92323e+02 -1.34777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52221e+04 -7.95548e+04 9.42185e+05 3.04023e+02 1.69523e+02 Constr. rmsd 3.29386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32304999 vol min/aver 0.297! load imb.: force 4.7% pme mesh/force 1.198 Step Time 32305000 64610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62266e+03 2.40344e+04 1.69371e+04 1.62171e+02 2.88077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32262e+04 -2.37512e+03 -1.48388e+05 5.51250e+02 -1.34801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60406e+04 -7.87605e+04 9.42616e+05 3.08529e+02 -3.68447e+02 Constr. rmsd 3.30251e-06 DD step 32309999 vol min/aver 0.304 load imb.: force 6.3% pme mesh/force 1.190 Step Time 32310000 64620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43724e+03 2.39205e+04 1.68130e+04 2.04826e+02 2.80462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32214e+04 -2.46184e+03 -1.48705e+05 5.22023e+02 -1.35686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52240e+04 -8.04622e+04 9.42848e+05 3.04034e+02 9.96734e+01 Constr. rmsd 3.16832e-06 DD step 32314999 vol min/aver 0.320 load imb.: force 7.2% pme mesh/force 1.212 Step Time 32315000 64630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38913e+03 2.39727e+04 1.69483e+04 2.03775e+02 2.79431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32485e+04 -2.53175e+03 -1.48623e+05 6.14086e+02 -1.35481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52197e+04 -8.02609e+04 9.43065e+05 3.04010e+02 -4.45168e+02 Constr. rmsd 3.10783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32319999 vol min/aver 0.306! load imb.: force 7.1% pme mesh/force 1.214 Step Time 32320000 64640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41917e+03 2.41140e+04 1.67990e+04 1.83627e+02 2.87976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34428e+04 -2.13583e+03 -1.48830e+05 5.61053e+02 -1.35452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48752e+04 -8.05772e+04 9.43303e+05 3.02114e+02 7.10675e+02 Constr. rmsd 3.14025e-06 DD step 32324999 vol min/aver 0.319 load imb.: force 9.0% pme mesh/force 1.219 Step Time 32325000 64650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34529e+03 2.43056e+04 1.70296e+04 2.22991e+02 2.85188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38787e+04 -2.22092e+03 -1.48529e+05 5.42222e+02 -1.35331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48640e+04 -8.04673e+04 9.43408e+05 3.02052e+02 6.02909e+01 Constr. rmsd 3.02595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32329999 vol min/aver 0.301! load imb.: force 5.3% pme mesh/force 1.207 Step Time 32330000 64660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33941e+03 2.41641e+04 1.68939e+04 1.46986e+02 2.89637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35527e+04 -1.89858e+03 -1.48329e+05 5.52759e+02 -1.34787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48269e+04 -7.99597e+04 9.43573e+05 3.01847e+02 5.71838e+02 Constr. rmsd 3.14765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32334999 vol min/aver 0.297! load imb.: force 8.6% pme mesh/force 1.164 Step Time 32335000 64670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45752e+03 2.36743e+04 1.67827e+04 1.72014e+02 2.81552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35628e+04 -1.81206e+03 -1.49165e+05 5.58841e+02 -1.36079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53676e+04 -8.07115e+04 9.43583e+05 3.04824e+02 1.78187e+02 Constr. rmsd 3.19044e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32339999 vol min/aver 0.304! load imb.: force 7.4% pme mesh/force 1.213 Step Time 32340000 64680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47586e+03 2.42793e+04 1.68591e+04 1.41709e+02 2.77677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33617e+04 -1.58726e+03 -1.49415e+05 5.87878e+02 -1.35243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56790e+04 -7.95642e+04 9.43695e+05 3.06539e+02 -7.62835e+01 Constr. rmsd 3.26664e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32344999 vol min/aver 0.301! load imb.: force 4.9% pme mesh/force 1.203 Step Time 32345000 64690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40130e+03 2.44664e+04 1.72085e+04 1.53074e+02 2.76083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34048e+04 -2.08235e+03 -1.49154e+05 5.65314e+02 -1.35086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51463e+04 -7.99398e+04 9.43908e+05 3.03606e+02 -1.04318e+02 Constr. rmsd 3.03214e-06 DD step 32349999 vol min/aver 0.327 load imb.: force 6.8% pme mesh/force 1.222 Step Time 32350000 64700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40353e+03 2.37677e+04 1.69384e+04 1.67919e+02 2.77422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35065e+04 -2.20233e+03 -1.49356e+05 5.75202e+02 -1.36437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48031e+04 -8.16344e+04 9.43982e+05 3.01717e+02 -4.44556e+02 Constr. rmsd 3.04440e-06 DD step 32354999 vol min/aver 0.326 load imb.: force 7.7% pme mesh/force 1.195 Step Time 32355000 64710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38366e+03 2.37401e+04 1.69477e+04 1.78645e+02 2.85074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35676e+04 -2.44094e+03 -1.48594e+05 6.29391e+02 -1.35873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49606e+04 -8.09122e+04 9.44371e+05 3.02584e+02 -1.41720e+02 Constr. rmsd 3.24033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32359999 vol min/aver 0.298! load imb.: force 6.1% pme mesh/force 1.231 Step Time 32360000 64720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18747e+03 2.40749e+04 1.68462e+04 1.60339e+02 2.81946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38572e+04 -2.27848e+03 -1.48327e+05 5.53236e+02 -1.35821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50604e+04 -8.07603e+04 9.44414e+05 3.03133e+02 7.12558e+01 Constr. rmsd 3.25658e-06 DD step 32364999 vol min/aver 0.299 load imb.: force 5.6% pme mesh/force 1.194 Step Time 32365000 64730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48727e+03 2.35980e+04 1.71444e+04 1.67831e+02 2.81773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37744e+04 -1.83780e+03 -1.48770e+05 5.57549e+02 -1.35609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54463e+04 -8.01631e+04 9.44507e+05 3.05257e+02 -2.35557e+02 Constr. rmsd 3.30828e-06 DD step 32369999 vol min/aver 0.315 load imb.: force 7.2% pme mesh/force 1.216 Step Time 32370000 64740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17661e+03 2.40952e+04 1.70315e+04 1.66495e+02 2.74430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38112e+04 -2.20003e+03 -1.48662e+05 5.68648e+02 -1.35891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45626e+04 -8.13280e+04 9.44612e+05 3.00393e+02 -9.75521e+01 Constr. rmsd 3.12688e-06 DD step 32374999 vol min/aver 0.337 load imb.: force 7.1% pme mesh/force 1.218 Step Time 32375000 64750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36596e+03 2.39991e+04 1.70148e+04 1.58296e+02 2.77149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35274e+04 -2.32231e+03 -1.47770e+05 6.03499e+02 -1.34706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58159e+04 -7.88905e+04 9.44766e+05 3.07292e+02 1.02098e+02 Constr. rmsd 3.27548e-06 DD step 32379999 vol min/aver 0.316 load imb.: force 7.0% pme mesh/force 1.198 Step Time 32380000 64760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29405e+03 2.40774e+04 1.71178e+04 1.78147e+02 2.69261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38108e+04 -2.08399e+03 -1.48638e+05 6.01820e+02 -1.35571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54912e+04 -8.00797e+04 9.44916e+05 3.05505e+02 2.65695e+01 Constr. rmsd 3.23014e-06 Writing checkpoint, step 32383400 at Wed Mar 8 01:42:19 2023 DD step 32384999 vol min/aver 0.332 load imb.: force 7.0% pme mesh/force 1.209 Step Time 32385000 64770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48860e+03 2.42856e+04 1.70305e+04 1.45163e+02 2.86283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40469e+04 -1.72636e+03 -1.49110e+05 6.14373e+02 -1.35456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55175e+04 -7.99384e+04 9.45093e+05 3.05650e+02 -8.29313e+00 Constr. rmsd 3.22987e-06 DD step 32389999 vol min/aver 0.348 load imb.: force 24.6% pme mesh/force 1.014 Step Time 32390000 64780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29493e+03 2.39536e+04 1.70707e+04 1.66029e+02 2.74850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39316e+04 -1.91215e+03 -1.49014e+05 5.62806e+02 -1.36062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47875e+04 -8.12740e+04 9.45312e+05 3.01631e+02 1.00829e+02 Constr. rmsd 3.13253e-06 DD step 32394999 vol min/aver 0.317 load imb.: force 8.6% pme mesh/force 1.213 Step Time 32395000 64790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40392e+03 2.42920e+04 1.70701e+04 1.75509e+02 2.91406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37367e+04 -2.77543e+03 -1.47798e+05 6.16120e+02 -1.34838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45427e+04 -8.02957e+04 9.45271e+05 3.00283e+02 9.51697e+01 Constr. rmsd 3.06231e-06 DD step 32399999 vol min/aver 0.323 load imb.: force 6.7% pme mesh/force 1.212 Step Time 32400000 64800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30895e+03 2.39430e+04 1.74125e+04 1.69681e+02 2.82577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38296e+04 -1.94321e+03 -1.49085e+05 5.72593e+02 -1.35625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43547e+04 -8.12707e+04 9.45759e+05 2.99248e+02 1.57506e+02 Constr. rmsd 3.11482e-06 DD step 32404999 vol min/aver 0.330 load imb.: force 7.3% pme mesh/force 1.238 Step Time 32405000 64810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45040e+03 2.35075e+04 1.69769e+04 1.69306e+02 2.82625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38347e+04 -2.41110e+03 -1.48676e+05 5.79846e+02 -1.36412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46871e+04 -8.17248e+04 9.45893e+05 3.01078e+02 6.03046e+01 Constr. rmsd 3.13489e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32409999 vol min/aver 0.286! load imb.: force 7.6% pme mesh/force 1.138 Step Time 32410000 64820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52635e+03 2.41679e+04 1.71849e+04 1.36975e+02 2.67882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40287e+04 -2.13603e+03 -1.48622e+05 5.69841e+02 -1.35522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47687e+04 -8.07530e+04 9.46038e+05 3.01527e+02 -2.23008e+02 Constr. rmsd 3.22110e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32414999 vol min/aver 0.288! load imb.: force 7.6% pme mesh/force 1.214 Step Time 32415000 64830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63439e+03 2.44511e+04 1.71923e+04 1.47117e+02 2.81322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38090e+04 -2.28585e+03 -1.47864e+05 5.63538e+02 -1.34157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54832e+04 -7.86735e+04 9.46090e+05 3.05461e+02 -2.01721e+02 Constr. rmsd 3.11896e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32419999 vol min/aver 0.322! load imb.: force 7.0% pme mesh/force 1.174 Step Time 32420000 64840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32322e+03 2.42753e+04 1.69146e+04 1.35952e+02 2.78232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38165e+04 -2.27115e+03 -1.48144e+05 5.68574e+02 -1.35231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51818e+04 -8.00496e+04 9.46021e+05 3.03801e+02 1.74262e+02 Constr. rmsd 3.18645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32424999 vol min/aver 0.292! load imb.: force 4.0% pme mesh/force 1.219 Step Time 32425000 64850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39733e+03 2.39922e+04 1.69754e+04 1.31781e+02 2.72774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35418e+04 -1.89469e+03 -1.49397e+05 5.58457e+02 -1.36051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48186e+04 -8.12324e+04 9.46408e+05 3.01802e+02 4.12469e+01 Constr. rmsd 3.20926e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32429999 vol min/aver 0.306! load imb.: force 7.7% pme mesh/force 1.186 Step Time 32430000 64860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38925e+03 2.37494e+04 1.70213e+04 1.61495e+02 2.76434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39017e+04 -2.56010e+03 -1.48516e+05 5.60015e+02 -1.36332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43827e+04 -8.19490e+04 9.46558e+05 2.99402e+02 -2.88691e+02 Constr. rmsd 3.27601e-06 DD step 32434999 vol min/aver 0.318 load imb.: force 7.9% pme mesh/force 1.185 Step Time 32435000 64870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31275e+03 2.44211e+04 1.71401e+04 1.56372e+02 2.79023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40683e+04 -2.59106e+03 -1.47174e+05 6.01520e+02 -1.34412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52084e+04 -7.92033e+04 9.46799e+05 3.03948e+02 1.49489e+02 Constr. rmsd 3.27696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32439999 vol min/aver 0.315! load imb.: force 10.4% pme mesh/force 1.211 Step Time 32440000 64880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51759e+03 2.45319e+04 1.70255e+04 1.61116e+02 2.72634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40439e+04 -2.37010e+03 -1.47572e+05 5.56815e+02 -1.34467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45356e+04 -7.99313e+04 9.46798e+05 3.00244e+02 -3.50122e+02 Constr. rmsd 3.08239e-06 DD step 32444999 vol min/aver 0.313 load imb.: force 6.9% pme mesh/force 1.214 Step Time 32445000 64890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40515e+03 2.38366e+04 1.71010e+04 1.66928e+02 2.85431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39918e+04 -2.90386e+03 -1.47385e+05 5.61914e+02 -1.35355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49080e+04 -8.04470e+04 9.46967e+05 3.02294e+02 -9.61860e+01 Constr. rmsd 3.14535e-06 DD step 32449999 vol min/aver 0.305 load imb.: force 5.7% pme mesh/force 1.209 Step Time 32450000 64900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50303e+03 2.39337e+04 1.70763e+04 1.67676e+02 2.84072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39105e+04 -1.89515e+03 -1.47896e+05 6.17003e+02 -1.34563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51902e+04 -7.93730e+04 9.46919e+05 3.03847e+02 -2.98143e+02 Constr. rmsd 3.11457e-06 DD step 32454999 vol min/aver 0.338 load imb.: force 7.3% pme mesh/force 1.181 Step Time 32455000 64910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37937e+03 2.41211e+04 1.71858e+04 1.77821e+02 2.80128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41809e+04 -2.25427e+03 -1.47576e+05 6.32387e+02 -1.34713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42475e+04 -8.04658e+04 9.46839e+05 2.98657e+02 -4.06139e+02 Constr. rmsd 3.10744e-06 DD step 32459999 vol min/aver 0.311 load imb.: force 7.5% pme mesh/force 1.155 Step Time 32460000 64920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37979e+03 2.39712e+04 1.71634e+04 2.06895e+02 2.80034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38481e+04 -1.99051e+03 -1.48439e+05 5.50557e+02 -1.35206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54671e+04 -7.97389e+04 9.47424e+05 3.05372e+02 5.47190e-01 Constr. rmsd 3.14665e-06 DD step 32464999 vol min/aver 0.325 load imb.: force 5.0% pme mesh/force 1.220 Step Time 32465000 64930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38728e+03 2.43455e+04 1.69776e+04 1.57490e+02 2.83003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39948e+04 -2.65183e+03 -1.48267e+05 5.66944e+02 -1.35648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47028e+04 -8.09456e+04 9.47800e+05 3.01164e+02 -2.30555e+02 Constr. rmsd 3.06559e-06 DD step 32469999 vol min/aver 0.319 load imb.: force 8.4% pme mesh/force 1.216 Step Time 32470000 64940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39788e+03 2.39609e+04 1.68752e+04 1.59004e+02 2.78214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36493e+04 -2.31693e+03 -1.48906e+05 5.44319e+02 -1.36153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52321e+04 -8.09205e+04 9.47917e+05 3.04078e+02 3.58762e+02 Constr. rmsd 3.06283e-06 DD step 32474999 vol min/aver 0.297 load imb.: force 11.7% pme mesh/force 1.209 Step Time 32475000 64950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53264e+03 2.39685e+04 1.70542e+04 1.67176e+02 2.75908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38924e+04 -2.34921e+03 -1.48432e+05 6.17192e+02 -1.35575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51118e+04 -8.04631e+04 9.48162e+05 3.03416e+02 -8.12067e+01 Constr. rmsd 3.18190e-06 DD step 32479999 vol min/aver 0.303 load imb.: force 6.8% pme mesh/force 1.204 Step Time 32480000 64960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52871e+03 2.42027e+04 1.71764e+04 1.68138e+02 2.75563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38221e+04 -2.64042e+03 -1.47752e+05 5.30124e+02 -1.34853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52823e+04 -7.95707e+04 9.48202e+05 3.04355e+02 -1.59596e+02 Constr. rmsd 3.14847e-06 DD step 32484999 vol min/aver 0.316 load imb.: force 8.1% pme mesh/force 1.233 Step Time 32485000 64970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47612e+03 2.42956e+04 1.69359e+04 1.75697e+02 2.72301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36346e+04 -1.97282e+03 -1.48023e+05 6.00673e+02 -1.34424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49828e+04 -7.94408e+04 9.48180e+05 3.02706e+02 -1.32065e+02 Constr. rmsd 3.09809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32489999 vol min/aver 0.306! load imb.: force 8.7% pme mesh/force 1.183 Step Time 32490000 64980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47650e+03 2.41868e+04 1.69018e+04 1.99352e+02 2.82768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38661e+04 -1.96003e+03 -1.48294e+05 5.93537e+02 -1.34934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43470e+04 -8.05870e+04 9.48283e+05 2.99205e+02 6.36307e+01 Constr. rmsd 3.23901e-06 DD step 32494999 vol min/aver 0.346 load imb.: force 7.4% pme mesh/force 1.174 Step Time 32495000 64990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48143e+03 2.43228e+04 1.67267e+04 1.61674e+02 2.80401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37315e+04 -2.52664e+03 -1.47678e+05 5.70562e+02 -1.34869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50145e+04 -7.98545e+04 9.48654e+05 3.02880e+02 2.18886e+02 Constr. rmsd 3.27033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32499999 vol min/aver 0.296! load imb.: force 7.1% pme mesh/force 1.244 Step Time 32500000 65000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47474e+03 2.36720e+04 1.70473e+04 1.58910e+02 2.85936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38589e+04 -1.86225e+03 -1.49154e+05 5.89615e+02 -1.36073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46691e+04 -8.14040e+04 9.48910e+05 3.00979e+02 3.29952e+02 Constr. rmsd 3.13121e-06 DD step 32504999 vol min/aver 0.328 load imb.: force 5.0% pme mesh/force 1.236 Step Time 32505000 65010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27737e+03 2.39280e+04 1.69859e+04 1.73543e+02 2.88425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38624e+04 -2.04941e+03 -1.48790e+05 5.54407e+02 -1.35898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49453e+04 -8.09527e+04 9.49033e+05 3.02499e+02 2.68105e+02 Constr. rmsd 3.21802e-06 DD step 32509999 vol min/aver 0.308 load imb.: force 5.1% pme mesh/force 1.187 Step Time 32510000 65020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42536e+03 2.39539e+04 1.70255e+04 1.72569e+02 2.81353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37460e+04 -1.92903e+03 -1.48692e+05 5.68639e+02 -1.35408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44582e+04 -8.09494e+04 9.49187e+05 2.99817e+02 3.42910e+02 Constr. rmsd 3.04974e-06 DD step 32514999 vol min/aver 0.301 load imb.: force 6.1% pme mesh/force 1.233 Step Time 32515000 65030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26375e+03 2.38979e+04 1.68485e+04 1.67227e+02 2.72815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35409e+04 -1.67567e+03 -1.50276e+05 5.67723e+02 -1.37019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51200e+04 -8.18989e+04 9.49598e+05 3.03461e+02 6.75123e+02 Constr. rmsd 3.14124e-06 DD step 32519999 vol min/aver 0.307 load imb.: force 11.6% pme mesh/force 1.202 Step Time 32520000 65040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40383e+03 2.43805e+04 1.69969e+04 1.93164e+02 2.94537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33904e+04 -1.53981e+03 -1.49192e+05 5.87800e+02 -1.34615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51689e+04 -7.94460e+04 9.49672e+05 3.03730e+02 6.16805e+02 Constr. rmsd 3.19874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32524999 vol min/aver 0.304! load imb.: force 5.4% pme mesh/force 1.234 Step Time 32525000 65050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34305e+03 2.37866e+04 1.71503e+04 1.63804e+02 2.82666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36053e+04 -2.19555e+03 -1.48900e+05 5.73044e+02 -1.35858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47028e+04 -8.11549e+04 9.49571e+05 3.01164e+02 6.74485e+01 Constr. rmsd 3.17056e-06 DD step 32529999 vol min/aver 0.301 load imb.: force 7.0% pme mesh/force 1.233 Step Time 32530000 65060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41963e+03 2.41260e+04 1.69150e+04 1.50287e+02 2.78154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32915e+04 -2.03702e+03 -1.48192e+05 5.53134e+02 -1.34575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49846e+04 -7.95908e+04 9.49546e+05 3.02716e+02 -3.91939e+02 Constr. rmsd 3.28476e-06 DD step 32534999 vol min/aver 0.327 load imb.: force 6.3% pme mesh/force 1.225 Step Time 32535000 65070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33482e+03 2.42097e+04 1.67607e+04 2.18279e+02 2.73452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34186e+04 -2.25451e+03 -1.47970e+05 6.11129e+02 -1.34773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49971e+04 -7.97763e+04 9.49702e+05 3.02784e+02 -1.69668e+02 Constr. rmsd 3.15020e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32539999 vol min/aver 0.313! load imb.: force 7.5% pme mesh/force 1.238 Step Time 32540000 65080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40580e+03 2.39596e+04 1.68940e+04 1.83354e+02 2.81782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36954e+04 -2.10827e+03 -1.48611e+05 5.73859e+02 -1.35581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43984e+04 -8.11821e+04 9.50072e+05 2.99488e+02 -3.49093e+02 Constr. rmsd 3.16620e-06 DD step 32544999 vol min/aver 0.317 load imb.: force 8.0% pme mesh/force 1.183 Step Time 32545000 65090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28233e+03 2.39423e+04 1.70246e+04 1.93200e+02 2.79151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37924e+04 -2.44206e+03 -1.48391e+05 5.66483e+02 -1.35825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48896e+04 -8.09356e+04 9.50174e+05 3.02193e+02 5.17625e+01 Constr. rmsd 3.25312e-06 DD step 32549999 vol min/aver 0.331 load imb.: force 5.4% pme mesh/force 1.203 Step Time 32550000 65100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48138e+03 2.38696e+04 1.67906e+04 1.64881e+02 2.77954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35727e+04 -2.36885e+03 -1.49060e+05 5.83262e+02 -1.36332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55274e+04 -8.08044e+04 9.50413e+05 3.05704e+02 -6.75529e+01 Constr. rmsd 3.08790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32554999 vol min/aver 0.298! load imb.: force 11.2% pme mesh/force 1.178 Step Time 32555000 65110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34258e+03 2.40596e+04 1.69683e+04 2.04173e+02 2.83379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35585e+04 -2.69947e+03 -1.47996e+05 5.78108e+02 -1.35267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61198e+04 -7.91475e+04 9.50554e+05 3.08965e+02 1.59130e+02 Constr. rmsd 3.22489e-06 DD step 32559999 vol min/aver 0.308 load imb.: force 7.8% pme mesh/force 1.204 Step Time 32560000 65120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37327e+03 2.38483e+04 1.70440e+04 2.11769e+02 2.89612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36408e+04 -1.78104e+03 -1.49065e+05 5.30016e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42378e+04 -8.13452e+04 9.50569e+05 2.98604e+02 2.51615e+02 Constr. rmsd 3.28960e-06 DD step 32564999 vol min/aver 0.309 load imb.: force 5.6% pme mesh/force 1.191 Step Time 32565000 65130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27685e+03 2.41671e+04 1.70617e+04 1.50381e+02 2.89777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37062e+04 -2.65459e+03 -1.48231e+05 5.68872e+02 -1.35469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50158e+04 -8.04534e+04 9.51013e+05 3.02887e+02 -7.47726e+01 Constr. rmsd 3.17050e-06 DD step 32569999 vol min/aver 0.318 load imb.: force 6.8% pme mesh/force 1.200 Step Time 32570000 65140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32306e+03 2.42843e+04 1.70835e+04 1.97253e+02 2.73538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35979e+04 -2.95180e+03 -1.47795e+05 5.73150e+02 -1.35148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48279e+04 -8.03203e+04 9.50919e+05 3.01853e+02 -1.27142e+02 Constr. rmsd 3.12558e-06 DD step 32574999 vol min/aver 0.331 load imb.: force 5.6% pme mesh/force 1.235 Step Time 32575000 65150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45508e+03 2.43123e+04 1.70189e+04 1.56122e+02 2.85854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33264e+04 -2.07904e+03 -1.48888e+05 5.87127e+02 -1.34906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47706e+04 -8.01352e+04 9.51098e+05 3.01538e+02 1.77873e+01 Constr. rmsd 3.12405e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32579999 vol min/aver 0.302! load imb.: force 4.8% pme mesh/force 1.198 Step Time 32580000 65160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47137e+03 2.41152e+04 1.69096e+04 1.52947e+02 2.75302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34749e+04 -2.15867e+03 -1.48763e+05 5.61541e+02 -1.35433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50746e+04 -8.03582e+04 9.51208e+05 3.03211e+02 -2.73978e+02 Constr. rmsd 3.08057e-06 DD step 32584999 vol min/aver 0.314 load imb.: force 12.5% pme mesh/force 1.194 Step Time 32585000 65170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42907e+03 2.39092e+04 1.68599e+04 1.52925e+02 2.81520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38047e+04 -2.41072e+03 -1.48673e+05 5.81756e+02 -1.36141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45102e+04 -8.16305e+04 9.51438e+05 3.00104e+02 -1.56757e+02 Constr. rmsd 3.26790e-06 DD step 32589999 vol min/aver 0.311 load imb.: force 5.0% pme mesh/force 1.232 Step Time 32590000 65180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45691e+03 2.40669e+04 1.70197e+04 2.16762e+02 2.77493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39916e+04 -2.15299e+03 -1.48010e+05 5.85488e+02 -1.35033e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52704e+04 -7.97631e+04 9.51406e+05 3.04289e+02 -5.10006e+02 Constr. rmsd 3.12984e-06 DD step 32594999 vol min/aver 0.328 load imb.: force 7.2% pme mesh/force 1.212 Step Time 32595000 65190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55067e+03 2.39809e+04 1.70834e+04 1.53538e+02 2.93711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39986e+04 -2.69414e+03 -1.46865e+05 5.72927e+02 -1.34280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50269e+04 -7.92528e+04 9.51508e+05 3.02948e+02 -1.39272e+02 Constr. rmsd 3.33540e-06 DD step 32599999 vol min/aver 0.321 load imb.: force 7.4% pme mesh/force 1.198 Step Time 32600000 65200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32414e+03 2.41482e+04 1.71863e+04 1.39710e+02 2.80185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38249e+04 -2.58637e+03 -1.47977e+05 5.50109e+02 -1.35238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55979e+04 -7.96404e+04 9.51969e+05 3.06092e+02 -1.78813e+02 Constr. rmsd 3.18433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32604999 vol min/aver 0.299! load imb.: force 6.7% pme mesh/force 1.204 Step Time 32605000 65210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46607e+03 2.43650e+04 1.69722e+04 1.87404e+02 2.76755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39157e+04 -2.67740e+03 -1.47593e+05 6.46539e+02 -1.34781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49863e+04 -7.97951e+04 9.52186e+05 3.02725e+02 1.98730e+01 Constr. rmsd 3.17786e-06 DD step 32609999 vol min/aver 0.323 load imb.: force 9.1% pme mesh/force 1.258 Step Time 32610000 65220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42007e+03 2.37613e+04 1.69323e+04 1.74329e+02 2.81220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42628e+04 -2.33983e+03 -1.47592e+05 5.66264e+02 -1.35528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46046e+04 -8.09234e+04 9.52049e+05 3.00623e+02 -3.24461e+02 Constr. rmsd 3.04375e-06 DD step 32614999 vol min/aver 0.340 load imb.: force 5.8% pme mesh/force 1.224 Step Time 32615000 65230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33108e+03 2.39486e+04 1.70213e+04 1.83672e+02 2.84357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38996e+04 -2.46480e+03 -1.48001e+05 5.58757e+02 -1.35478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42348e+04 -8.12434e+04 9.52392e+05 2.98588e+02 1.08254e+02 Constr. rmsd 3.20729e-06 DD step 32619999 vol min/aver 0.318 load imb.: force 7.4% pme mesh/force 1.233 Step Time 32620000 65240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30983e+03 2.35274e+04 1.72049e+04 1.88521e+02 2.82114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41330e+04 -1.97277e+03 -1.48317e+05 5.66900e+02 -1.35804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47806e+04 -8.10237e+04 9.52409e+05 3.01593e+02 -1.57816e+02 Constr. rmsd 3.10838e-06 DD step 32624999 vol min/aver 0.343 load imb.: force 7.2% pme mesh/force 1.188 Step Time 32625000 65250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29435e+03 2.38929e+04 1.68566e+04 1.49841e+02 2.92067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38869e+04 -1.52607e+03 -1.49686e+05 5.66515e+02 -1.36418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49504e+04 -8.14672e+04 9.52736e+05 3.02528e+02 7.46321e+02 Constr. rmsd 3.10788e-06 DD step 32629999 vol min/aver 0.315 load imb.: force 7.5% pme mesh/force 1.199 Step Time 32630000 65260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44892e+03 2.41563e+04 1.71085e+04 2.36018e+02 2.91142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38109e+04 -2.32153e+03 -1.48091e+05 5.50425e+02 -1.34812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43755e+04 -8.04363e+04 9.52807e+05 2.99362e+02 2.79423e+02 Constr. rmsd 3.27345e-06 DD step 32634999 vol min/aver 0.291 load imb.: force 9.5% pme mesh/force 1.216 Step Time 32635000 65270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54689e+03 2.37757e+04 1.71317e+04 1.64512e+02 2.84106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41215e+04 -2.05620e+03 -1.48271e+05 6.19145e+02 -1.35370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48107e+04 -8.05592e+04 9.52818e+05 3.01758e+02 -2.01460e+02 Constr. rmsd 3.10309e-06 DD step 32639999 vol min/aver 0.336 load imb.: force 6.6% pme mesh/force 1.261 Step Time 32640000 65280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38912e+03 2.40730e+04 1.70145e+04 1.88589e+02 2.91814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35087e+04 -2.33632e+03 -1.48522e+05 5.43363e+02 -1.35241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49125e+04 -8.03282e+04 9.53222e+05 3.02319e+02 3.16695e+02 Constr. rmsd 3.10365e-06 DD step 32644999 vol min/aver 0.306 load imb.: force 8.4% pme mesh/force 1.177 Step Time 32645000 65290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26676e+03 2.37661e+04 1.71845e+04 1.80280e+02 2.91048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34486e+04 -2.54866e+03 -1.48436e+05 6.08200e+02 -1.35517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58805e+04 -7.96366e+04 9.53189e+05 3.07648e+02 -4.73685e+02 Constr. rmsd 3.20790e-06 DD step 32649999 vol min/aver 0.319 load imb.: force 8.8% pme mesh/force 1.224 Step Time 32650000 65300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39756e+03 2.38567e+04 1.72620e+04 1.75061e+02 2.87561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38431e+04 -2.62757e+03 -1.47620e+05 5.55060e+02 -1.34969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53484e+04 -7.96202e+04 9.53260e+05 3.04718e+02 7.14381e+01 Constr. rmsd 3.30943e-06 DD step 32654999 vol min/aver 0.333 load imb.: force 7.4% pme mesh/force 1.189 Step Time 32655000 65310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32341e+03 2.41730e+04 1.70703e+04 2.01028e+02 2.84669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32769e+04 -2.93219e+03 -1.47527e+05 6.06205e+02 -1.34516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52709e+04 -7.92448e+04 9.53602e+05 3.04292e+02 -3.85441e+01 Constr. rmsd 3.35749e-06 DD step 32659999 vol min/aver 0.406 load imb.: force 6.6% pme mesh/force 1.203 Step Time 32660000 65320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29877e+03 2.48093e+04 1.70282e+04 1.81115e+02 2.77118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38615e+04 -2.65657e+03 -1.47283e+05 5.85244e+02 -1.34127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56026e+04 -7.85247e+04 9.53726e+05 3.06118e+02 5.17643e+01 Constr. rmsd 3.22124e-06 DD step 32664999 vol min/aver 0.386 load imb.: force 5.5% pme mesh/force 1.228 Step Time 32665000 65330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47013e+03 2.41021e+04 1.72284e+04 1.59502e+02 2.88683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38948e+04 -2.78565e+03 -1.47674e+05 5.45502e+02 -1.34962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51060e+04 -7.98560e+04 9.53856e+05 3.03384e+02 -5.57165e+02 Constr. rmsd 3.11915e-06 DD step 32669999 vol min/aver 0.379 load imb.: force 15.4% pme mesh/force 1.053 Step Time 32670000 65340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38632e+03 2.38375e+04 1.68658e+04 1.56089e+02 2.72275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37862e+04 -1.99410e+03 -1.49613e+05 5.82255e+02 -1.36842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44534e+04 -8.23889e+04 9.54093e+05 2.99791e+02 -3.88016e+02 Constr. rmsd 3.08494e-06 DD step 32674999 vol min/aver 0.313 load imb.: force 5.6% pme mesh/force 1.209 Step Time 32675000 65350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51308e+03 2.40876e+04 1.68274e+04 2.10902e+02 2.81625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34284e+04 -2.02987e+03 -1.49498e+05 5.55966e+02 -1.35946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44980e+04 -8.14476e+04 9.54366e+05 3.00037e+02 -4.43538e+02 Constr. rmsd 3.27498e-06 DD step 32679999 vol min/aver 0.304 load imb.: force 6.5% pme mesh/force 1.203 Step Time 32680000 65360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37472e+03 2.45198e+04 1.72957e+04 1.66027e+02 2.84249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38714e+04 -2.42592e+03 -1.48183e+05 6.50137e+02 -1.34632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56711e+04 -7.89607e+04 9.54534e+05 3.06495e+02 1.85414e+02 Constr. rmsd 3.17643e-06 DD step 32684999 vol min/aver 0.328 load imb.: force 6.0% pme mesh/force 1.233 Step Time 32685000 65370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47645e+03 2.36487e+04 1.70496e+04 1.66745e+02 2.94501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36449e+04 -2.23953e+03 -1.48992e+05 5.55182e+02 -1.36035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51429e+04 -8.08920e+04 9.54857e+05 3.03587e+02 -6.37836e+02 Constr. rmsd 3.28950e-06 DD step 32689999 vol min/aver 0.352 load imb.: force 12.0% pme mesh/force 1.124 Step Time 32690000 65380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28846e+03 2.38751e+04 1.68347e+04 1.52225e+02 2.87720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32773e+04 -2.64082e+03 -1.48994e+05 5.94787e+02 -1.36290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47622e+04 -8.15274e+04 9.55070e+05 3.01491e+02 4.51464e+02 Constr. rmsd 3.26866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32694999 vol min/aver 0.302! load imb.: force 29.6% pme mesh/force 0.990 Step Time 32695000 65390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41565e+03 2.39419e+04 1.68394e+04 1.75308e+02 2.80043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36020e+04 -1.99783e+03 -1.49066e+05 5.63346e+02 -1.35929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49126e+04 -8.10168e+04 9.55055e+05 3.02319e+02 4.14080e+02 Constr. rmsd 3.19289e-06 DD step 32699999 vol min/aver 0.307 load imb.: force 18.1% pme mesh/force 1.055 Step Time 32700000 65400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35002e+03 2.41380e+04 1.71361e+04 1.78822e+02 2.77846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34919e+04 -2.69014e+03 -1.47973e+05 5.60415e+02 -1.35013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61764e+04 -7.88364e+04 9.55089e+05 3.09277e+02 -6.72160e+01 Constr. rmsd 3.31336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32704999 vol min/aver 0.310! load imb.: force 8.6% pme mesh/force 1.124 Step Time 32705000 65410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43353e+03 2.39163e+04 1.69791e+04 1.41081e+02 2.91236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34192e+04 -2.64392e+03 -1.47411e+05 5.62053e+02 -1.34530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53238e+04 -7.92060e+04 9.55150e+05 3.04583e+02 1.25121e+02 Constr. rmsd 3.35561e-06 DD step 32709999 vol min/aver 0.304 load imb.: force 6.8% pme mesh/force 1.210 Step Time 32710000 65420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47555e+03 2.35738e+04 1.69570e+04 1.53139e+02 2.72278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32399e+04 -1.74920e+03 -1.49698e+05 5.63350e+02 -1.36242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49950e+04 -8.12470e+04 9.55304e+05 3.02773e+02 -6.20659e+02 Constr. rmsd 3.11582e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32714999 vol min/aver 0.296! load imb.: force 9.1% pme mesh/force 1.204 Step Time 32715000 65430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42352e+03 2.38660e+04 1.67905e+04 1.63659e+02 2.88923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34405e+04 -2.15232e+03 -1.48811e+05 5.77883e+02 -1.35694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45821e+04 -8.11114e+04 9.55441e+05 3.00500e+02 -8.64356e+01 Constr. rmsd 3.05791e-06 DD step 32719999 vol min/aver 0.338 load imb.: force 7.0% pme mesh/force 1.207 Step Time 32720000 65440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60188e+03 2.39199e+04 1.67298e+04 1.55500e+02 2.82476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34048e+04 -2.30661e+03 -1.48643e+05 6.19145e+02 -1.35503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48852e+04 -8.06179e+04 9.55839e+05 3.02168e+02 1.22729e+02 Constr. rmsd 3.07181e-06 DD step 32724999 vol min/aver 0.348 load imb.: force 7.0% pme mesh/force 1.193 Step Time 32725000 65450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48095e+03 2.40877e+04 1.69841e+04 1.60924e+02 2.81969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35900e+04 -2.50372e+03 -1.48433e+05 5.97383e+02 -1.35396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54293e+04 -7.99666e+04 9.55930e+05 3.05164e+02 -2.00191e+02 Constr. rmsd 3.14796e-06 DD step 32729999 vol min/aver 0.344 load imb.: force 4.8% pme mesh/force 1.232 Step Time 32730000 65460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47712e+03 2.39662e+04 1.68146e+04 1.54085e+02 2.76405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34976e+04 -2.31398e+03 -1.48364e+05 5.73071e+02 -1.35427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48014e+04 -8.06255e+04 9.55957e+05 3.01707e+02 -4.97975e+02 Constr. rmsd 3.14300e-06 DD step 32734999 vol min/aver 0.348 load imb.: force 4.1% pme mesh/force 1.210 Step Time 32735000 65470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38692e+03 2.39878e+04 1.68488e+04 1.73787e+02 2.88947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34446e+04 -1.82194e+03 -1.48789e+05 5.33390e+02 -1.35235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52742e+04 -7.99610e+04 9.56017e+05 3.04310e+02 2.22582e+02 Constr. rmsd 3.15259e-06 DD step 32739999 vol min/aver 0.335 load imb.: force 10.6% pme mesh/force 1.138 Step Time 32740000 65480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40794e+03 2.39597e+04 1.69435e+04 1.63043e+02 2.72294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37052e+04 -2.65391e+03 -1.48060e+05 5.88547e+02 -1.35633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46831e+04 -8.09504e+04 9.56218e+05 3.01056e+02 -4.88887e+02 Constr. rmsd 3.12347e-06 DD step 32744999 vol min/aver 0.275 load imb.: force 8.2% pme mesh/force 1.215 Step Time 32745000 65490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50467e+03 2.41866e+04 1.70324e+04 1.51173e+02 2.70074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37018e+04 -2.57944e+03 -1.48381e+05 5.51794e+02 -1.35535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49064e+04 -8.06285e+04 9.56421e+05 3.02285e+02 -2.78147e+02 Constr. rmsd 3.23949e-06 DD step 32749999 vol min/aver 0.370 load imb.: force 6.5% pme mesh/force 1.224 Step Time 32750000 65500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36438e+03 2.41879e+04 1.67794e+04 1.94435e+02 2.76889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31966e+04 -2.84984e+03 -1.48126e+05 5.37771e+02 -1.35340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53078e+04 -8.00319e+04 9.56651e+05 3.04495e+02 2.31716e+01 Constr. rmsd 3.29458e-06 DD step 32754999 vol min/aver 0.308 load imb.: force 10.1% pme mesh/force 1.192 Step Time 32755000 65510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44066e+03 2.39200e+04 1.68761e+04 1.22223e+02 2.84058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31224e+04 -2.01947e+03 -1.48941e+05 6.18503e+02 -1.35265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55830e+04 -7.96820e+04 9.56863e+05 3.06010e+02 1.38205e+02 Constr. rmsd 3.27292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32759999 vol min/aver 0.301! load imb.: force 20.0% pme mesh/force 1.054 Step Time 32760000 65520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13196e+03 2.38736e+04 1.68138e+04 1.56067e+02 2.76664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31308e+04 -2.30485e+03 -1.49386e+05 5.41734e+02 -1.36538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55877e+04 -8.09500e+04 9.57222e+05 3.06036e+02 1.92726e+02 Constr. rmsd 3.12680e-06 DD step 32764999 vol min/aver 0.309 load imb.: force 9.4% pme mesh/force 1.210 Step Time 32765000 65530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36603e+03 2.43152e+04 1.68153e+04 2.15253e+02 2.80246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35326e+04 -2.31729e+03 -1.48821e+05 5.83822e+02 -1.35573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54414e+04 -8.01311e+04 9.57437e+05 3.05231e+02 3.41591e+02 Constr. rmsd 3.14688e-06 DD step 32769999 vol min/aver 0.345 load imb.: force 8.8% pme mesh/force 1.210 Step Time 32770000 65540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40599e+03 2.41550e+04 1.68978e+04 1.67751e+02 2.85254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37008e+04 -2.78793e+03 -1.47304e+05 5.38641e+02 -1.34775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56950e+04 -7.90804e+04 9.57337e+05 3.06627e+02 -2.58162e+02 Constr. rmsd 3.36334e-06 DD step 32774999 vol min/aver 0.371 load imb.: force 7.5% pme mesh/force 1.217 Step Time 32775000 65550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39407e+03 2.41155e+04 1.68013e+04 1.75942e+02 2.78551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31398e+04 -2.33742e+03 -1.48477e+05 5.86377e+02 -1.35095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45587e+04 -8.05365e+04 9.57428e+05 3.00371e+02 -1.08134e+02 Constr. rmsd 3.09668e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32779999 vol min/aver 0.252! load imb.: force 10.8% pme mesh/force 1.197 Step Time 32780000 65560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48760e+03 2.36099e+04 1.68506e+04 1.65573e+02 2.80937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32272e+04 -2.40885e+03 -1.48578e+05 5.74061e+02 -1.35717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57066e+04 -8.00102e+04 9.57514e+05 3.06691e+02 -9.57634e+01 Constr. rmsd 3.27342e-06 DD step 32784999 vol min/aver 0.348 load imb.: force 8.7% pme mesh/force 1.241 Step Time 32785000 65570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37965e+03 2.36672e+04 1.70442e+04 1.89678e+02 2.86341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37232e+04 -2.27168e+03 -1.48327e+05 5.58197e+02 -1.35620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54442e+04 -8.01754e+04 9.57618e+05 3.05246e+02 -2.54041e+02 Constr. rmsd 3.20012e-06 DD step 32789999 vol min/aver 0.326 load imb.: force 5.1% pme mesh/force 1.216 Step Time 32790000 65580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41403e+03 2.41148e+04 1.70084e+04 1.65281e+02 2.75246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34831e+04 -2.61662e+03 -1.48217e+05 5.80423e+02 -1.35282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57314e+04 -7.95501e+04 9.57771e+05 3.06827e+02 -4.50049e+01 Constr. rmsd 3.16895e-06 DD step 32794999 vol min/aver 0.331 load imb.: force 5.2% pme mesh/force 1.229 Step Time 32795000 65590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31048e+03 2.38308e+04 1.69457e+04 1.98660e+02 2.87020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36482e+04 -2.37615e+03 -1.48487e+05 5.44113e+02 -1.35812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42020e+04 -8.16098e+04 9.58152e+05 2.98407e+02 -1.22875e+01 Constr. rmsd 3.08316e-06 DD step 32799999 vol min/aver 0.322 load imb.: force 7.6% pme mesh/force 1.211 Step Time 32800000 65600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28756e+03 2.40793e+04 1.71385e+04 1.58916e+02 2.93030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36759e+04 -2.41343e+03 -1.47246e+05 5.78413e+02 -1.34162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60449e+04 -7.81170e+04 9.58087e+05 3.08553e+02 -1.69596e+02 Constr. rmsd 3.17018e-06 DD step 32804999 vol min/aver 0.316 load imb.: force 7.4% pme mesh/force 1.169 Step Time 32805000 65610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28299e+03 2.40030e+04 1.69394e+04 1.78684e+02 2.73102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37721e+04 -2.33384e+03 -1.48713e+05 6.01410e+02 -1.36082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51210e+04 -8.09611e+04 9.58293e+05 3.03467e+02 -1.43558e+02 Constr. rmsd 3.28463e-06 DD step 32809999 vol min/aver 0.341 load imb.: force 6.2% pme mesh/force 1.204 Step Time 32810000 65620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41791e+03 2.44568e+04 1.69998e+04 1.57827e+02 2.75539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34079e+04 -2.40188e+03 -1.48376e+05 5.83551e+02 -1.34815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54613e+04 -7.93534e+04 9.58657e+05 3.05340e+02 -5.36432e+01 Constr. rmsd 3.28584e-06 DD step 32814999 vol min/aver 0.311 load imb.: force 11.8% pme mesh/force 1.146 Step Time 32815000 65630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32000e+03 2.37837e+04 1.70166e+04 1.70240e+02 2.80535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35311e+04 -1.98247e+03 -1.48812e+05 5.79944e+02 -1.35649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55570e+04 -8.00924e+04 9.58741e+05 3.05867e+02 4.15645e+02 Constr. rmsd 3.17054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32819999 vol min/aver 0.293! load imb.: force 7.1% pme mesh/force 1.246 Step Time 32820000 65640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43818e+03 2.39780e+04 1.69760e+04 1.90825e+02 2.85733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34742e+04 -1.48553e+03 -1.49452e+05 5.59114e+02 -1.35412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39234e+04 -8.14890e+04 9.58800e+05 2.96873e+02 4.31950e+02 Constr. rmsd 3.04119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32824999 vol min/aver 0.313! load imb.: force 6.9% pme mesh/force 1.236 Step Time 32825000 65650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50440e+03 2.40467e+04 1.68888e+04 1.70739e+02 2.85961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31790e+04 -1.96201e+03 -1.48858e+05 5.56673e+02 -1.34972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50690e+04 -7.99031e+04 9.59126e+05 3.03181e+02 3.56337e+02 Constr. rmsd 3.28286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32829999 vol min/aver 0.302! load imb.: force 6.5% pme mesh/force 1.206 Step Time 32830000 65660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26390e+03 2.39746e+04 1.70844e+04 1.75584e+02 2.75759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38613e+04 -1.79989e+03 -1.48477e+05 5.76182e+02 -1.35306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48223e+04 -8.04835e+04 9.58987e+05 3.01822e+02 -2.70947e+02 Constr. rmsd 3.12469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32834999 vol min/aver 0.294! load imb.: force 6.5% pme mesh/force 1.244 Step Time 32835000 65670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46686e+03 2.37797e+04 1.69297e+04 1.80547e+02 2.74980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34186e+04 -2.73699e+03 -1.48589e+05 5.30171e+02 -1.36108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50652e+04 -8.10423e+04 9.59230e+05 3.03160e+02 -4.88457e+02 Constr. rmsd 3.14604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32839999 vol min/aver 0.299! load imb.: force 10.4% pme mesh/force 1.197 Step Time 32840000 65680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27145e+03 2.43858e+04 1.69752e+04 1.68602e+02 2.79411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34169e+04 -1.77161e+03 -1.49520e+05 5.99205e+02 -1.35514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48098e+04 -8.07040e+04 9.59512e+05 3.01753e+02 3.68967e+02 Constr. rmsd 3.08747e-06 DD step 32844999 vol min/aver 0.316 load imb.: force 7.1% pme mesh/force 1.257 Step Time 32845000 65690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34991e+03 2.43070e+04 1.68545e+04 1.98497e+02 2.76429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34904e+04 -2.56320e+03 -1.47503e+05 5.94013e+02 -1.34488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53158e+04 -7.91721e+04 9.59510e+05 3.04539e+02 -1.16744e+02 Constr. rmsd 3.31672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32849999 vol min/aver 0.301! load imb.: force 7.3% pme mesh/force 1.259 Step Time 32850000 65700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52792e+03 2.37900e+04 1.68046e+04 1.69252e+02 2.71589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37949e+04 -2.14312e+03 -1.48773e+05 5.76572e+02 -1.36127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46077e+04 -8.15190e+04 9.59717e+05 3.00641e+02 -4.11861e+02 Constr. rmsd 3.17119e-06 DD step 32854999 vol min/aver 0.341 load imb.: force 6.5% pme mesh/force 1.208 Step Time 32855000 65710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33533e+03 2.39630e+04 1.70200e+04 1.84042e+02 2.89145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35077e+04 -2.54045e+03 -1.47556e+05 5.68850e+02 -1.34642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46304e+04 -8.00115e+04 9.59889e+05 3.00766e+02 -3.50514e+02 Constr. rmsd 3.10445e-06 DD step 32859999 vol min/aver 0.319 load imb.: force 5.3% pme mesh/force 1.242 Step Time 32860000 65720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29866e+03 2.38702e+04 1.70605e+04 1.63656e+02 2.92114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34858e+04 -2.34616e+03 -1.48668e+05 5.49781e+02 -1.35636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48163e+04 -8.08202e+04 9.59955e+05 3.01789e+02 3.58276e+00 Constr. rmsd 3.13698e-06 DD step 32864999 vol min/aver 0.313 load imb.: force 5.3% pme mesh/force 1.223 Step Time 32865000 65730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44879e+03 2.40924e+04 1.70196e+04 1.60298e+02 2.72801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35710e+04 -2.55175e+03 -1.47684e+05 5.50187e+02 -1.34808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57850e+04 -7.90225e+04 9.60206e+05 3.07122e+02 -4.94292e+02 Constr. rmsd 3.33870e-06 DD step 32869999 vol min/aver 0.345 load imb.: force 6.6% pme mesh/force 1.256 Step Time 32870000 65740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26233e+03 2.42261e+04 1.68388e+04 1.46820e+02 2.79796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37715e+04 -2.01871e+03 -1.48258e+05 5.89690e+02 -1.35186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49995e+04 -8.01866e+04 9.60323e+05 3.02798e+02 2.60090e+02 Constr. rmsd 3.29037e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32874999 vol min/aver 0.314! load imb.: force 6.5% pme mesh/force 1.214 Step Time 32875000 65750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14291e+03 2.42923e+04 1.69950e+04 1.64064e+02 2.86613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33069e+04 -2.96612e+03 -1.48365e+05 5.39094e+02 -1.35638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50074e+04 -8.06307e+04 9.60689e+05 3.02841e+02 3.24324e+02 Constr. rmsd 3.11141e-06 DD step 32879999 vol min/aver 0.349 load imb.: force 6.2% pme mesh/force 1.216 Step Time 32880000 65760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39600e+03 2.42390e+04 1.70224e+04 2.02534e+02 2.83938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35546e+04 -2.41754e+03 -1.48732e+05 5.37321e+02 -1.35467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48074e+04 -8.06598e+04 9.60974e+05 3.01740e+02 -1.14890e+02 Constr. rmsd 3.14192e-06 DD step 32884999 vol min/aver 0.375 load imb.: force 5.5% pme mesh/force 1.208 Step Time 32885000 65770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47031e+03 2.41855e+04 1.71369e+04 1.77844e+02 2.82341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34799e+04 -2.86809e+03 -1.47431e+05 5.63958e+02 -1.34421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50142e+04 -7.94069e+04 9.61067e+05 3.02879e+02 -2.87498e+02 Constr. rmsd 3.08928e-06 DD step 32889999 vol min/aver 0.363 load imb.: force 6.9% pme mesh/force 1.185 Step Time 32890000 65780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20813e+03 2.38813e+04 1.71652e+04 1.59387e+02 2.95496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35470e+04 -1.89909e+03 -1.49355e+05 5.69843e+02 -1.35862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50475e+04 -8.08148e+04 9.61246e+05 3.03062e+02 4.48626e+02 Constr. rmsd 3.09911e-06 DD step 32894999 vol min/aver 0.342 load imb.: force 6.1% pme mesh/force 1.210 Step Time 32895000 65790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32240e+03 2.37445e+04 1.69157e+04 1.71402e+02 2.76520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35385e+04 -2.22110e+03 -1.49243e+05 5.58141e+02 -1.36525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49337e+04 -8.15912e+04 9.61135e+05 3.02436e+02 -1.24746e+02 Constr. rmsd 3.17266e-06 DD step 32899999 vol min/aver 0.398 load imb.: force 8.0% pme mesh/force 1.216 Step Time 32900000 65800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29934e+03 2.40382e+04 1.69757e+04 1.72247e+02 2.88343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36687e+04 -2.48471e+03 -1.47946e+05 5.86588e+02 -1.35144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56090e+04 -7.95347e+04 9.61439e+05 3.06153e+02 7.49187e+01 Constr. rmsd 3.26597e-06 DD step 32904999 vol min/aver 0.356 load imb.: force 4.2% pme mesh/force 1.227 Step Time 32905000 65810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45855e+03 2.36788e+04 1.68189e+04 1.69133e+02 2.83023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36262e+04 -2.31091e+03 -1.48424e+05 5.67693e+02 -1.35838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49859e+04 -8.08523e+04 9.61766e+05 3.02723e+02 2.34607e+01 Constr. rmsd 3.22795e-06 DD step 32909999 vol min/aver 0.403 load imb.: force 12.9% pme mesh/force 1.228 Step Time 32910000 65820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37508e+03 2.42203e+04 1.70226e+04 1.67283e+02 2.77797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37876e+04 -2.39334e+03 -1.48116e+05 5.48559e+02 -1.35185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46796e+04 -8.05054e+04 9.61827e+05 3.01037e+02 -6.44643e+01 Constr. rmsd 3.15545e-06 DD step 32914999 vol min/aver 0.416 load imb.: force 6.0% pme mesh/force 1.247 Step Time 32915000 65830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40125e+03 2.41618e+04 1.69203e+04 1.38545e+02 2.85925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36280e+04 -2.28767e+03 -1.48665e+05 5.97645e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47366e+04 -8.07653e+04 9.61933e+05 3.01350e+02 3.41844e+00 Constr. rmsd 3.19088e-06 DD step 32919999 vol min/aver 0.333 load imb.: force 7.8% pme mesh/force 1.240 Step Time 32920000 65840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32995e+03 2.39420e+04 1.68627e+04 1.60132e+02 2.78441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35652e+04 -2.02846e+03 -1.48025e+05 5.35906e+02 -1.35004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48296e+04 -8.01742e+04 9.61876e+05 3.01862e+02 5.08087e+01 Constr. rmsd 3.18434e-06 DD step 32924999 vol min/aver 0.350 load imb.: force 8.0% pme mesh/force 1.194 Step Time 32925000 65850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26307e+03 2.40355e+04 1.69389e+04 1.83026e+02 2.75846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39899e+04 -2.04653e+03 -1.48782e+05 5.90566e+02 -1.36049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51928e+04 -8.08565e+04 9.61978e+05 3.03862e+02 3.57149e+01 Constr. rmsd 3.31235e-06 DD step 32929999 vol min/aver 0.376 load imb.: force 7.3% pme mesh/force 1.210 Step Time 32930000 65860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36429e+03 2.39437e+04 1.72413e+04 1.62184e+02 2.91316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40048e+04 -1.90178e+03 -1.48266e+05 5.63214e+02 -1.34984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49717e+04 -8.00127e+04 9.62050e+05 3.02645e+02 6.02919e+01 Constr. rmsd 3.26211e-06 DD step 32934999 vol min/aver 0.405 load imb.: force 6.7% pme mesh/force 1.254 Step Time 32935000 65870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31311e+03 2.37139e+04 1.70229e+04 1.71317e+02 2.78771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37870e+04 -2.78220e+03 -1.47944e+05 6.32424e+02 -1.35872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53548e+04 -8.05173e+04 9.62458e+05 3.04754e+02 -3.87938e+02 Constr. rmsd 3.19155e-06 DD step 32939999 vol min/aver 0.363 load imb.: force 5.5% pme mesh/force 1.249 Step Time 32940000 65880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37043e+03 2.43684e+04 1.70379e+04 1.91694e+02 2.77101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36309e+04 -1.89019e+03 -1.48882e+05 5.68152e+02 -1.35096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52527e+04 -7.98430e+04 9.62480e+05 3.04191e+02 -3.63224e+02 Constr. rmsd 3.22250e-06 DD step 32944999 vol min/aver 0.393 load imb.: force 5.7% pme mesh/force 1.209 Step Time 32945000 65890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21349e+03 2.36579e+04 1.70222e+04 1.97928e+02 2.89521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34754e+04 -2.22780e+03 -1.48277e+05 5.34577e+02 -1.35459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47531e+04 -8.07062e+04 9.62873e+05 3.01441e+02 7.77422e+01 Constr. rmsd 3.17068e-06 DD step 32949999 vol min/aver 0.379 load imb.: force 9.1% pme mesh/force 1.193 Step Time 32950000 65900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34241e+03 2.38701e+04 1.71079e+04 1.45360e+02 2.73832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36820e+04 -1.53369e+03 -1.49487e+05 5.75974e+02 -1.35923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47236e+04 -8.11996e+04 9.62869e+05 3.01279e+02 2.81776e+02 Constr. rmsd 3.16537e-06 DD step 32954999 vol min/aver 0.300 load imb.: force 5.8% pme mesh/force 1.158 Step Time 32955000 65910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35390e+03 2.39327e+04 1.69005e+04 1.47271e+02 2.84596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35189e+04 -1.82309e+03 -1.48580e+05 5.48388e+02 -1.35194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52809e+04 -7.99126e+04 9.63035e+05 3.04347e+02 1.43760e+02 Constr. rmsd 3.18504e-06 DD step 32959999 vol min/aver 0.331 load imb.: force 6.8% pme mesh/force 1.215 Step Time 32960000 65920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45018e+03 2.39544e+04 1.69810e+04 1.83866e+02 2.83061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37630e+04 -1.57234e+03 -1.49162e+05 5.46213e+02 -1.35551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48544e+04 -8.06964e+04 9.63285e+05 3.01999e+02 2.87626e+02 Constr. rmsd 3.27107e-06 DD step 32964999 vol min/aver 0.306 load imb.: force 6.0% pme mesh/force 1.222 Step Time 32965000 65930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31544e+03 2.43104e+04 1.71724e+04 1.80377e+02 2.84096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41644e+04 -2.37018e+03 -1.47568e+05 5.85392e+02 -1.34698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41216e+04 -8.05763e+04 9.63366e+05 2.97964e+02 6.38428e-01 Constr. rmsd 3.14427e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32969999 vol min/aver 0.300! load imb.: force 5.8% pme mesh/force 1.205 Step Time 32970000 65940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38910e+03 2.40683e+04 1.70668e+04 1.63991e+02 2.79502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40257e+04 -2.38615e+03 -1.48311e+05 6.01011e+02 -1.35639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53763e+04 -8.02626e+04 9.63574e+05 3.04872e+02 -3.33322e+02 Constr. rmsd 3.25498e-06 DD step 32974999 vol min/aver 0.317 load imb.: force 7.6% pme mesh/force 1.198 Step Time 32975000 65950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46501e+03 2.39958e+04 1.69411e+04 1.69505e+02 2.91937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39952e+04 -2.35566e+03 -1.48258e+05 5.85706e+02 -1.35533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51262e+04 -8.04063e+04 9.63824e+05 3.03495e+02 1.09221e+02 Constr. rmsd 3.26161e-06 DD step 32979999 vol min/aver 0.306 load imb.: force 6.8% pme mesh/force 1.226 Step Time 32980000 65960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43796e+03 2.39728e+04 1.67564e+04 1.48921e+02 2.83915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37624e+04 -3.15791e+03 -1.47365e+05 6.92930e+02 -1.35437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53801e+04 -8.00572e+04 9.63990e+05 3.04893e+02 -4.94201e+02 Constr. rmsd 3.25642e-06 DD step 32984999 vol min/aver 0.336 load imb.: force 5.4% pme mesh/force 1.203 Step Time 32985000 65970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47416e+03 2.41337e+04 1.71258e+04 1.48068e+02 2.81135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38231e+04 -2.39425e+03 -1.48067e+05 5.69258e+02 -1.35022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56948e+04 -7.93268e+04 9.63975e+05 3.06626e+02 2.32663e+02 Constr. rmsd 3.14834e-06 DD step 32989999 vol min/aver 0.326 load imb.: force 6.5% pme mesh/force 1.205 Step Time 32990000 65980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35919e+03 2.36645e+04 1.69689e+04 1.44008e+02 2.89313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38629e+04 -1.91331e+03 -1.48940e+05 5.23137e+02 -1.36164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48013e+04 -8.13623e+04 9.64343e+05 3.01706e+02 4.63222e+02 Constr. rmsd 3.08875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32994999 vol min/aver 0.318! load imb.: force 9.2% pme mesh/force 1.178 Step Time 32995000 65990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38704e+03 2.39652e+04 1.70827e+04 1.98064e+02 2.78013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36701e+04 -2.47419e+03 -1.48659e+05 5.27914e+02 -1.35863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45054e+04 -8.13572e+04 9.64521e+05 3.00077e+02 -1.96889e+02 Constr. rmsd 3.17595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 32999999 vol min/aver 0.302! load imb.: force 7.7% pme mesh/force 1.222 Step Time 33000000 66000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40694e+03 2.37971e+04 1.70710e+04 1.60404e+02 2.86133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37040e+04 -2.79152e+03 -1.48132e+05 6.07370e+02 -1.35723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55682e+04 -8.01548e+04 9.64586e+05 3.05929e+02 9.77193e+00 Constr. rmsd 3.27613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33004999 vol min/aver 0.314! load imb.: force 7.1% pme mesh/force 1.231 Step Time 33005000 66010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37877e+03 2.38471e+04 1.68141e+04 1.80602e+02 2.81727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37430e+04 -2.30909e+03 -1.49291e+05 6.02546e+02 -1.36702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53617e+04 -8.13408e+04 9.64970e+05 3.04792e+02 3.68169e+02 Constr. rmsd 3.27546e-06 DD step 33009999 vol min/aver 0.322 load imb.: force 6.4% pme mesh/force 1.229 Step Time 33010000 66020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29626e+03 2.39068e+04 1.69316e+04 1.69832e+02 2.87635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36854e+04 -1.93067e+03 -1.48265e+05 6.16305e+02 -1.35084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48982e+04 -8.01855e+04 9.64831e+05 3.02240e+02 7.41778e+01 Constr. rmsd 3.20483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33014999 vol min/aver 0.314! load imb.: force 5.6% pme mesh/force 1.213 Step Time 33015000 66030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42063e+03 2.41470e+04 1.70230e+04 1.49191e+02 2.83182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39440e+04 -2.14157e+03 -1.47929e+05 5.89991e+02 -1.34853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46023e+04 -8.02509e+04 9.65258e+05 3.00611e+02 -9.76748e+01 Constr. rmsd 3.24991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33019999 vol min/aver 0.305! load imb.: force 4.6% pme mesh/force 1.209 Step Time 33020000 66040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40498e+03 2.36616e+04 1.69529e+04 1.78643e+02 2.80920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32941e+04 -2.28849e+03 -1.48780e+05 5.76651e+02 -1.35779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50452e+04 -8.07334e+04 9.65364e+05 3.03049e+02 -1.17168e+02 Constr. rmsd 3.18325e-06 DD step 33024999 vol min/aver 0.325 load imb.: force 6.7% pme mesh/force 1.226 Step Time 33025000 66050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40535e+03 2.41661e+04 1.71403e+04 1.83244e+02 2.83471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39924e+04 -2.92289e+03 -1.47597e+05 5.66155e+02 -1.35216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47638e+04 -8.04527e+04 9.65529e+05 3.01500e+02 1.34258e+02 Constr. rmsd 3.07040e-06 DD step 33029999 vol min/aver 0.334 load imb.: force 5.1% pme mesh/force 1.213 Step Time 33030000 66060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43967e+03 2.36850e+04 1.70329e+04 1.67753e+02 2.81495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39700e+04 -2.05178e+03 -1.48216e+05 5.52967e+02 -1.35544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60942e+04 -7.94499e+04 9.65689e+05 3.08824e+02 -9.93719e+01 Constr. rmsd 3.22336e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33034999 vol min/aver 0.307! load imb.: force 7.1% pme mesh/force 1.258 Step Time 33035000 66070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31918e+03 2.38565e+04 1.72105e+04 1.64419e+02 2.89067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38446e+04 -2.31812e+03 -1.47747e+05 5.42102e+02 -1.34926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51043e+04 -7.98219e+04 9.65734e+05 3.03375e+02 3.47598e+02 Constr. rmsd 3.24786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33039999 vol min/aver 0.344! load imb.: force 8.6% pme mesh/force 1.182 Step Time 33040000 66080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36719e+03 2.43281e+04 1.71517e+04 2.03111e+02 2.89103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41740e+04 -1.97469e+03 -1.47934e+05 5.53840e+02 -1.34588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54601e+04 -7.91275e+04 9.66026e+05 3.05334e+02 3.89896e+02 Constr. rmsd 3.36463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33044999 vol min/aver 0.311! load imb.: force 5.5% pme mesh/force 1.240 Step Time 33045000 66090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46344e+03 2.36790e+04 1.69207e+04 1.33452e+02 2.82918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36732e+04 -2.51566e+03 -1.48302e+05 5.67620e+02 -1.35898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45332e+04 -8.13643e+04 9.66229e+05 3.00231e+02 3.08445e+02 Constr. rmsd 3.02915e-06 DD step 33049999 vol min/aver 0.324 load imb.: force 6.5% pme mesh/force 1.208 Step Time 33050000 66100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38309e+03 2.40125e+04 1.69996e+04 1.61573e+02 2.74757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37416e+04 -2.80735e+03 -1.48367e+05 5.69098e+02 -1.36042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48025e+04 -8.12398e+04 9.66210e+05 3.01713e+02 -4.87295e+02 Constr. rmsd 3.15892e-06 DD step 33054999 vol min/aver 0.323 load imb.: force 8.4% pme mesh/force 1.181 Step Time 33055000 66110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35141e+03 2.38287e+04 1.69550e+04 1.61005e+02 2.75170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36421e+04 -1.67242e+03 -1.49248e+05 5.70558e+02 -1.35944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47088e+04 -8.12352e+04 9.66381e+05 3.01197e+02 -2.88736e+01 Constr. rmsd 3.23081e-06 DD step 33059999 vol min/aver 0.366 load imb.: force 7.3% pme mesh/force 1.216 Step Time 33060000 66120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53790e+03 2.36496e+04 1.70329e+04 1.97270e+02 2.85800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38775e+04 -2.81846e+03 -1.47692e+05 5.80774e+02 -1.35532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53678e+04 -8.01640e+04 9.66461e+05 3.04825e+02 -5.97258e+02 Constr. rmsd 3.18825e-06 DD step 33064999 vol min/aver 0.346 load imb.: force 6.4% pme mesh/force 1.209 Step Time 33065000 66130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34029e+03 2.36822e+04 1.68776e+04 1.47776e+02 2.82702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38385e+04 -1.57318e+03 -1.49064e+05 5.56242e+02 -1.36045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49756e+04 -8.10693e+04 9.66620e+05 3.02666e+02 1.04262e+02 Constr. rmsd 3.20173e-06 DD step 33069999 vol min/aver 0.338 load imb.: force 6.8% pme mesh/force 1.240 Step Time 33070000 66140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38525e+03 2.40539e+04 1.70173e+04 1.53533e+02 2.80436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35994e+04 -2.61307e+03 -1.48953e+05 5.66373e+02 -1.36185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52532e+04 -8.09317e+04 9.67112e+05 3.04195e+02 -2.54297e+02 Constr. rmsd 3.16820e-06 DD step 33074999 vol min/aver 0.334 load imb.: force 11.4% pme mesh/force 1.246 Step Time 33075000 66150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17235e+03 2.39482e+04 1.69705e+04 1.72052e+02 2.79152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36144e+04 -2.70584e+03 -1.47867e+05 6.09400e+02 -1.35523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53564e+04 -8.01670e+04 9.67117e+05 3.04763e+02 3.55185e+01 Constr. rmsd 3.19620e-06 DD step 33079999 vol min/aver 0.348 load imb.: force 9.8% pme mesh/force 1.249 Step Time 33080000 66160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49873e+03 2.40364e+04 1.68249e+04 1.86932e+02 2.78833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37992e+04 -2.06686e+03 -1.48595e+05 5.94386e+02 -1.35531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49193e+04 -8.06118e+04 9.67123e+05 3.02356e+02 -7.25612e+01 Constr. rmsd 3.21923e-06 DD step 33084999 vol min/aver 0.320 load imb.: force 7.4% pme mesh/force 1.238 Step Time 33085000 66170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44505e+03 2.36944e+04 1.68801e+04 2.11693e+02 2.92075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35019e+04 -2.43421e+03 -1.48425e+05 6.10006e+02 -1.35599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51742e+04 -8.04250e+04 9.67561e+05 3.03759e+02 2.24588e+02 Constr. rmsd 3.22466e-06 DD step 33089999 vol min/aver 0.361 load imb.: force 6.6% pme mesh/force 1.208 Step Time 33090000 66180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37276e+03 2.39657e+04 1.69923e+04 1.73439e+02 2.85920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35940e+04 -2.39427e+03 -1.48314e+05 5.83792e+02 -1.35355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42634e+04 -8.10918e+04 9.67570e+05 2.98745e+02 1.27414e+02 Constr. rmsd 2.92227e-06 DD step 33094999 vol min/aver 0.332 load imb.: force 4.1% pme mesh/force 1.223 Step Time 33095000 66190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47679e+03 2.34369e+04 1.68129e+04 1.89249e+02 2.89674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34451e+04 -2.31835e+03 -1.48831e+05 6.26441e+02 -1.36156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55049e+04 -8.06509e+04 9.67726e+05 3.05580e+02 -1.98722e+01 Constr. rmsd 3.19091e-06 DD step 33099999 vol min/aver 0.375 load imb.: force 4.7% pme mesh/force 1.197 Step Time 33100000 66200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27395e+03 2.38075e+04 1.68751e+04 1.71239e+02 2.91101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35287e+04 -2.96437e+03 -1.47881e+05 5.75236e+02 -1.35760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56543e+04 -8.01061e+04 9.67932e+05 3.06403e+02 5.33356e-01 Constr. rmsd 3.15878e-06 DD step 33104999 vol min/aver 0.356 load imb.: force 4.3% pme mesh/force 1.221 Step Time 33105000 66210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53525e+03 2.37237e+04 1.69001e+04 1.75671e+02 2.74273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38195e+04 -2.39843e+03 -1.48347e+05 6.20432e+02 -1.35867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46666e+04 -8.12001e+04 9.68063e+05 3.00965e+02 1.15901e+02 Constr. rmsd 3.09039e-06 DD step 33109999 vol min/aver 0.368 load imb.: force 5.7% pme mesh/force 1.197 Step Time 33110000 66220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35288e+03 2.45426e+04 1.69486e+04 1.99799e+02 2.83781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39400e+04 -3.00310e+03 -1.47379e+05 5.79528e+02 -1.34861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50070e+04 -7.98541e+04 9.68268e+05 3.02839e+02 -4.95141e+02 Constr. rmsd 3.19769e-06 DD step 33114999 vol min/aver 0.338 load imb.: force 9.0% pme mesh/force 1.192 Step Time 33115000 66230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40160e+03 2.43163e+04 1.69311e+04 1.93441e+02 2.83193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36060e+04 -2.21799e+03 -1.48959e+05 5.86029e+02 -1.35522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46537e+04 -8.08687e+04 9.68365e+05 3.00894e+02 -2.14621e+02 Constr. rmsd 3.12502e-06 DD step 33119999 vol min/aver 0.359 load imb.: force 12.0% pme mesh/force 1.169 Step Time 33120000 66240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37152e+03 2.39307e+04 1.71060e+04 1.59540e+02 2.79831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35419e+04 -2.77450e+03 -1.47735e+05 6.01213e+02 -1.35084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48981e+04 -8.01860e+04 9.68512e+05 3.02239e+02 1.13805e+02 Constr. rmsd 3.29278e-06 DD step 33124999 vol min/aver 0.373 load imb.: force 5.6% pme mesh/force 1.197 Step Time 33125000 66250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46435e+03 2.38726e+04 1.66999e+04 1.91076e+02 2.94239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32841e+04 -2.39996e+03 -1.48818e+05 5.94630e+02 -1.35737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55391e+04 -8.01977e+04 9.68671e+05 3.05769e+02 2.57775e+02 Constr. rmsd 3.17291e-06 DD step 33129999 vol min/aver 0.387 load imb.: force 9.2% pme mesh/force 1.204 Step Time 33130000 66260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49259e+03 2.41334e+04 1.69429e+04 1.64537e+02 2.82575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37899e+04 -2.65414e+03 -1.47548e+05 5.88286e+02 -1.34845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49813e+04 -7.98634e+04 9.68915e+05 3.02697e+02 -2.59678e+02 Constr. rmsd 3.36108e-06 DD step 33134999 vol min/aver 0.306 load imb.: force 6.9% pme mesh/force 1.174 Step Time 33135000 66270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25383e+03 2.43512e+04 1.67915e+04 1.70516e+02 2.84687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34532e+04 -2.79802e+03 -1.47912e+05 5.96965e+02 -1.35152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48970e+04 -8.02555e+04 9.68880e+05 3.02233e+02 -3.41765e+02 Constr. rmsd 3.09540e-06 DD step 33139999 vol min/aver 0.368 load imb.: force 6.2% pme mesh/force 1.194 Step Time 33140000 66280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40260e+03 2.40508e+04 1.67724e+04 1.64630e+02 2.83148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37522e+04 -2.11624e+03 -1.49045e+05 5.91307e+02 -1.36101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46146e+04 -8.14860e+04 9.69234e+05 3.00679e+02 1.36870e+02 Constr. rmsd 3.19483e-06 DD step 33144999 vol min/aver 0.388 load imb.: force 10.3% pme mesh/force 1.196 Step Time 33145000 66290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46639e+03 2.35394e+04 1.69852e+04 1.84731e+02 2.90770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37639e+04 -2.86229e+03 -1.48587e+05 5.81521e+02 -1.36548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55016e+04 -8.10464e+04 9.69605e+05 3.05562e+02 -4.98824e+01 Constr. rmsd 3.17122e-06 DD step 33149999 vol min/aver 0.361 load imb.: force 9.1% pme mesh/force 1.214 Step Time 33150000 66300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43997e+03 2.39539e+04 1.69710e+04 1.56452e+02 2.73652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35517e+04 -2.92052e+03 -1.47856e+05 6.39044e+02 -1.35432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46483e+04 -8.07834e+04 9.69253e+05 3.00864e+02 -1.03421e+03 Constr. rmsd 3.08714e-06 DD step 33154999 vol min/aver 0.316 load imb.: force 7.0% pme mesh/force 1.223 Step Time 33155000 66310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47081e+03 2.42207e+04 1.69240e+04 2.50189e+02 2.78706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35346e+04 -2.61173e+03 -1.48229e+05 5.73810e+02 -1.35149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59825e+04 -7.91660e+04 9.69652e+05 3.08210e+02 -1.13369e+01 Constr. rmsd 3.36925e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33159999 vol min/aver 0.301! load imb.: force 6.4% pme mesh/force 1.228 Step Time 33160000 66320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37987e+03 2.43195e+04 1.69645e+04 1.88347e+02 2.87116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35093e+04 -2.03541e+03 -1.48504e+05 5.99093e+02 -1.34727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48978e+04 -7.98288e+04 9.69945e+05 3.02238e+02 2.74293e+02 Constr. rmsd 3.20003e-06 DD step 33164999 vol min/aver 0.315 load imb.: force 7.3% pme mesh/force 1.252 Step Time 33165000 66330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46240e+03 2.37989e+04 1.71174e+04 1.49687e+02 2.73365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31888e+04 -1.16880e+03 -1.50900e+05 5.89220e+02 -1.36406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45581e+04 -8.18483e+04 9.70138e+05 3.00368e+02 -7.23762e+00 Constr. rmsd 3.05579e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33169999 vol min/aver 0.298! load imb.: force 10.9% pme mesh/force 1.215 Step Time 33170000 66340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42909e+03 2.42951e+04 1.68433e+04 1.88271e+02 2.79009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35100e+04 -2.38105e+03 -1.48644e+05 5.95234e+02 -1.35394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48058e+04 -8.05881e+04 9.70119e+05 3.01732e+02 -2.80174e+02 Constr. rmsd 3.14756e-06 DD step 33174999 vol min/aver 0.326 load imb.: force 5.2% pme mesh/force 1.235 Step Time 33175000 66350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38352e+03 2.44056e+04 1.71181e+04 1.52967e+02 2.92787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35359e+04 -2.30785e+03 -1.47765e+05 5.89377e+02 -1.34031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55405e+04 -7.84909e+04 9.70234e+05 3.05776e+02 1.56179e+01 Constr. rmsd 3.27655e-06 DD step 33179999 vol min/aver 0.348 load imb.: force 7.0% pme mesh/force 1.175 Step Time 33180000 66360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24947e+03 2.44816e+04 1.68253e+04 1.84679e+02 2.80764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32825e+04 -2.86803e+03 -1.47405e+05 5.76226e+02 -1.34430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54564e+04 -7.89738e+04 9.70477e+05 3.05313e+02 1.54382e+02 Constr. rmsd 3.29036e-06 DD step 33184999 vol min/aver 0.331 load imb.: force 5.3% pme mesh/force 1.262 Step Time 33185000 66370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43216e+03 2.36150e+04 1.70117e+04 1.93434e+02 2.79720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30876e+04 -1.91362e+03 -1.49637e+05 5.57351e+02 -1.36032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51133e+04 -8.09182e+04 9.70540e+05 3.03424e+02 2.71155e+02 Constr. rmsd 3.10909e-06 DD step 33189999 vol min/aver 0.320 load imb.: force 6.6% pme mesh/force 1.215 Step Time 33190000 66380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38220e+03 2.42782e+04 1.69270e+04 1.59028e+02 2.79143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35788e+04 -2.60296e+03 -1.48349e+05 5.75851e+02 -1.35417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43069e+04 -8.11099e+04 9.70692e+05 2.98985e+02 1.39789e+02 Constr. rmsd 3.04641e-06 DD step 33194999 vol min/aver 0.368 load imb.: force 10.3% pme mesh/force 1.168 Step Time 33195000 66390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25181e+03 2.45017e+04 1.70975e+04 1.70652e+02 2.76219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36455e+04 -2.74057e+03 -1.47627e+05 5.36488e+02 -1.34693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48524e+04 -7.98401e+04 9.70844e+05 3.01988e+02 -2.89558e+01 Constr. rmsd 3.12672e-06 DD step 33199999 vol min/aver 0.325 load imb.: force 7.1% pme mesh/force 1.198 Step Time 33200000 66400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46374e+03 2.37261e+04 1.69259e+04 2.06653e+02 2.87491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35152e+04 -2.81165e+03 -1.47774e+05 5.67791e+02 -1.35336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54462e+04 -7.98893e+04 9.71137e+05 3.05257e+02 -5.49416e+01 Constr. rmsd 3.18368e-06 DD step 33204999 vol min/aver 0.306 load imb.: force 4.2% pme mesh/force 1.191 Step Time 33205000 66410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44933e+03 2.37149e+04 1.71147e+04 1.54676e+02 2.87676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37016e+04 -1.75399e+03 -1.49599e+05 5.37419e+02 -1.36206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53964e+04 -8.08100e+04 9.71483e+05 3.04983e+02 3.46241e+02 Constr. rmsd 3.20329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33209999 vol min/aver 0.299! load imb.: force 6.7% pme mesh/force 1.207 Step Time 33210000 66420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60704e+03 2.37729e+04 1.68412e+04 1.55615e+02 2.75034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36041e+04 -2.37093e+03 -1.48813e+05 5.37469e+02 -1.36124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43075e+04 -8.18164e+04 9.71566e+05 2.98988e+02 6.95395e+01 Constr. rmsd 3.04494e-06 DD step 33214999 vol min/aver 0.354 load imb.: force 7.1% pme mesh/force 1.175 Step Time 33215000 66430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34376e+03 2.39846e+04 1.68769e+04 1.70487e+02 2.79256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36508e+04 -2.38308e+03 -1.48443e+05 5.46940e+02 -1.35762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54586e+04 -8.03035e+04 9.71743e+05 3.05325e+02 1.01093e+02 Constr. rmsd 3.26297e-06 DD step 33219999 vol min/aver 0.344 load imb.: force 8.8% pme mesh/force 1.190 Step Time 33220000 66440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26753e+03 2.37677e+04 1.69043e+04 1.50834e+02 2.83715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33033e+04 -2.03480e+03 -1.49245e+05 5.88670e+02 -1.36067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49769e+04 -8.10901e+04 9.71434e+05 3.02673e+02 2.00701e+02 Constr. rmsd 3.16256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33224999 vol min/aver 0.298! load imb.: force 7.4% pme mesh/force 1.203 Step Time 33225000 66450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50620e+03 2.42997e+04 1.68917e+04 1.71759e+02 2.82804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37717e+04 -2.80311e+03 -1.48122e+05 5.40339e+02 -1.35459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54032e+04 -8.00562e+04 9.71733e+05 3.05020e+02 -4.97945e+02 Constr. rmsd 3.09710e-06 DD step 33229999 vol min/aver 0.331 load imb.: force 4.7% pme mesh/force 1.200 Step Time 33230000 66460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34907e+03 2.44260e+04 1.69686e+04 1.32963e+02 2.83566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34604e+04 -1.70397e+03 -1.49857e+05 5.37321e+02 -1.35772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52234e+04 -8.05483e+04 9.72220e+05 3.04030e+02 2.83992e+02 Constr. rmsd 3.17555e-06 DD step 33234999 vol min/aver 0.327 load imb.: force 5.4% pme mesh/force 1.234 Step Time 33235000 66470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36035e+03 2.37477e+04 1.70573e+04 1.85806e+02 2.81565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35257e+04 -2.04131e+03 -1.48740e+05 5.71606e+02 -1.35569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43479e+04 -8.12212e+04 9.72158e+05 2.99210e+02 2.97750e+02 Constr. rmsd 3.05594e-06 DD step 33239999 vol min/aver 0.333 load imb.: force 6.8% pme mesh/force 1.203 Step Time 33240000 66480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26835e+03 2.36008e+04 1.69005e+04 1.58761e+02 2.84914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32199e+04 -2.04072e+03 -1.48986e+05 5.70490e+02 -1.35899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46452e+04 -8.12538e+04 9.72320e+05 3.00847e+02 3.26418e+02 Constr. rmsd 3.10657e-06 DD step 33244999 vol min/aver 0.327 load imb.: force 9.6% pme mesh/force 1.201 Step Time 33245000 66490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33296e+03 2.40376e+04 1.67297e+04 1.60558e+02 2.75899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36126e+04 -1.73206e+03 -1.48862e+05 5.93102e+02 -1.35593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56204e+04 -7.99730e+04 9.72519e+05 3.06216e+02 4.07348e+01 Constr. rmsd 3.27288e-06 DD step 33249999 vol min/aver 0.333 load imb.: force 14.7% pme mesh/force 1.115 Step Time 33250000 66500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33000e+03 2.39377e+04 1.68388e+04 1.85131e+02 2.89520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36019e+04 -2.42216e+03 -1.49185e+05 5.59182e+02 -1.36463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43372e+04 -8.21259e+04 9.72960e+05 2.99151e+02 1.56030e+02 Constr. rmsd 3.08414e-06 DD step 33254999 vol min/aver 0.308 load imb.: force 8.2% pme mesh/force 1.210 Step Time 33255000 66510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33993e+03 2.40538e+04 1.68840e+04 1.70536e+02 2.98140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37549e+04 -3.34269e+03 -1.47314e+05 5.82028e+02 -1.35400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48198e+04 -8.05797e+04 9.72846e+05 3.01809e+02 1.78288e+02 Constr. rmsd 3.15681e-06 DD step 33259999 vol min/aver 0.320 load imb.: force 8.4% pme mesh/force 1.191 Step Time 33260000 66520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37210e+03 2.39847e+04 1.70777e+04 1.68737e+02 2.86627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36315e+04 -2.64326e+03 -1.48374e+05 5.80249e+02 -1.35599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45122e+04 -8.10868e+04 9.72983e+05 3.00115e+02 9.67964e+01 Constr. rmsd 3.25466e-06 DD step 33264999 vol min/aver 0.333 load imb.: force 7.7% pme mesh/force 1.145 Step Time 33265000 66530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36663e+03 2.45266e+04 1.70566e+04 1.65445e+02 2.74278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35133e+04 -2.37843e+03 -1.48804e+05 5.86892e+02 -1.35250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49503e+04 -8.03000e+04 9.73441e+05 3.02527e+02 3.55929e+02 Constr. rmsd 3.34253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33269999 vol min/aver 0.307! load imb.: force 6.1% pme mesh/force 1.183 Step Time 33270000 66540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46305e+03 2.39282e+04 1.69465e+04 1.75017e+02 2.79724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36209e+04 -2.06191e+03 -1.49030e+05 5.79042e+02 -1.35824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48696e+04 -8.09547e+04 9.73323e+05 3.02083e+02 -2.27958e+01 Constr. rmsd 3.13943e-06 DD step 33274999 vol min/aver 0.362 load imb.: force 6.5% pme mesh/force 1.191 Step Time 33275000 66550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39822e+03 2.38407e+04 1.70438e+04 1.70238e+02 2.77182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35272e+04 -2.30241e+03 -1.48714e+05 5.58507e+02 -1.35761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58883e+04 -7.98723e+04 9.73468e+05 3.07691e+02 -2.33434e+02 Constr. rmsd 3.28260e-06 DD step 33279999 vol min/aver 0.314 load imb.: force 6.5% pme mesh/force 1.187 Step Time 33280000 66560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45399e+03 2.37570e+04 1.69226e+04 1.67314e+02 2.85504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36377e+04 -1.95117e+03 -1.49346e+05 5.54236e+02 -1.36224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42371e+04 -8.19871e+04 9.73752e+05 2.98600e+02 6.04154e+00 Constr. rmsd 3.13791e-06 DD step 33284999 vol min/aver 0.328 load imb.: force 8.2% pme mesh/force 1.201 Step Time 33285000 66570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30933e+03 2.45530e+04 1.68908e+04 2.10788e+02 2.82131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36871e+04 -2.91227e+03 -1.47412e+05 5.56011e+02 -1.34670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55142e+04 -7.91559e+04 9.73822e+05 3.05631e+02 -1.38243e+01 Constr. rmsd 3.16288e-06 DD step 33289999 vol min/aver 0.323 load imb.: force 7.5% pme mesh/force 1.178 Step Time 33290000 66580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45491e+03 2.37014e+04 1.68681e+04 1.79364e+02 2.78950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35145e+04 -1.86948e+03 -1.49940e+05 5.40073e+02 -1.36790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51440e+04 -8.16464e+04 9.74041e+05 3.03593e+02 2.02041e+02 Constr. rmsd 3.20949e-06 DD step 33294999 vol min/aver 0.344 load imb.: force 6.0% pme mesh/force 1.221 Step Time 33295000 66590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11562e+03 2.39672e+04 1.67442e+04 1.81696e+02 2.77811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33343e+04 -2.72077e+03 -1.48362e+05 5.44067e+02 -1.36086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50945e+04 -8.09914e+04 9.74174e+05 3.03321e+02 1.49474e+02 Constr. rmsd 3.27547e-06 DD step 33299999 vol min/aver 0.436 load imb.: force 8.1% pme mesh/force 1.189 Step Time 33300000 66600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51103e+03 2.40413e+04 1.72045e+04 1.49410e+02 2.85925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32906e+04 -2.27632e+03 -1.48630e+05 5.51106e+02 -1.34880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48750e+04 -8.00054e+04 9.74249e+05 3.02112e+02 -1.97658e+02 Constr. rmsd 2.96617e-06 DD step 33304999 vol min/aver 0.370 load imb.: force 5.8% pme mesh/force 1.250 Step Time 33305000 66610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38994e+03 2.41257e+04 1.69458e+04 1.55991e+02 2.96628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34012e+04 -2.33101e+03 -1.48825e+05 5.47622e+02 -1.35426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46729e+04 -8.07528e+04 9.74575e+05 3.01000e+02 2.25441e+02 Constr. rmsd 3.14055e-06 DD step 33309999 vol min/aver 0.362 load imb.: force 5.6% pme mesh/force 1.206 Step Time 33310000 66620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43223e+03 2.42550e+04 1.71777e+04 1.58924e+02 2.85810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33210e+04 -2.05076e+03 -1.48709e+05 5.73727e+02 -1.34625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51953e+04 -7.94294e+04 9.74678e+05 3.03876e+02 -2.57954e+02 Constr. rmsd 3.22122e-06 DD step 33314999 vol min/aver 0.424 load imb.: force 5.5% pme mesh/force 1.204 Step Time 33315000 66630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38315e+03 2.41955e+04 1.71291e+04 1.75159e+02 2.88656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35183e+04 -2.68540e+03 -1.48328e+05 5.51580e+02 -1.35211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51070e+04 -8.01041e+04 9.74730e+05 3.03390e+02 -2.95550e+02 Constr. rmsd 3.16933e-06 DD step 33319999 vol min/aver 0.370 load imb.: force 5.9% pme mesh/force 1.230 Step Time 33320000 66640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44548e+03 2.40795e+04 1.67972e+04 1.31753e+02 2.83746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36469e+04 -2.69173e+03 -1.47802e+05 5.63292e+02 -1.35285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58991e+04 -7.93864e+04 9.74886e+05 3.07750e+02 2.22021e+02 Constr. rmsd 3.33383e-06 DD step 33324999 vol min/aver 0.348 load imb.: force 13.2% pme mesh/force 1.226 Step Time 33325000 66650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39365e+03 2.40730e+04 1.69313e+04 1.60267e+02 2.76710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35110e+04 -2.16243e+03 -1.48187e+05 5.51335e+02 -1.34984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55443e+04 -7.94396e+04 9.74861e+05 3.05797e+02 -4.85326e+01 Constr. rmsd 3.15845e-06 DD step 33329999 vol min/aver 0.419 load imb.: force 7.5% pme mesh/force 1.238 Step Time 33330000 66660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38431e+03 2.41675e+04 1.70024e+04 1.55679e+02 2.74091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37687e+04 -2.39179e+03 -1.48694e+05 5.65690e+02 -1.35838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50098e+04 -8.08278e+04 9.74893e+05 3.02854e+02 -7.07330e+00 Constr. rmsd 3.22522e-06 DD step 33334999 vol min/aver 0.348 load imb.: force 5.6% pme mesh/force 1.191 Step Time 33335000 66670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26036e+03 2.38461e+04 1.69376e+04 1.75389e+02 2.74483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36217e+04 -2.59003e+03 -1.48121e+05 5.68233e+02 -1.35800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52238e+04 -8.05760e+04 9.75274e+05 3.04033e+02 4.68100e+01 Constr. rmsd 3.18144e-06 DD step 33339999 vol min/aver 0.306 load imb.: force 4.8% pme mesh/force 1.205 Step Time 33340000 66680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26940e+03 2.42258e+04 1.70508e+04 1.95968e+02 2.85866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39813e+04 -1.87681e+03 -1.48833e+05 5.87305e+02 -1.35503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55315e+04 -7.99715e+04 9.75496e+05 3.05727e+02 2.63921e+02 Constr. rmsd 3.32172e-06 DD step 33344999 vol min/aver 0.340 load imb.: force 8.6% pme mesh/force 1.160 Step Time 33345000 66690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43957e+03 2.40129e+04 1.71034e+04 1.53607e+02 2.85769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41413e+04 -2.68413e+03 -1.47667e+05 6.09747e+02 -1.35316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53212e+04 -7.99945e+04 9.75713e+05 3.04569e+02 -4.96616e+02 Constr. rmsd 3.28372e-06 DD step 33349999 vol min/aver 0.352 load imb.: force 8.4% pme mesh/force 1.198 Step Time 33350000 66700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31610e+03 2.38802e+04 1.68765e+04 1.71353e+02 2.75593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37139e+04 -2.81232e+03 -1.47454e+05 5.48648e+02 -1.35431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49246e+04 -8.05066e+04 9.75790e+05 3.02385e+02 -4.12596e+02 Constr. rmsd 3.18285e-06 DD step 33354999 vol min/aver 0.399 load imb.: force 7.0% pme mesh/force 1.208 Step Time 33355000 66710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38834e+03 2.44465e+04 1.70458e+04 1.77158e+02 2.94253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36880e+04 -1.81188e+03 -1.48483e+05 5.59266e+02 -1.34423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57465e+04 -7.86765e+04 9.76010e+05 3.06910e+02 7.28638e+02 Constr. rmsd 3.27894e-06 DD step 33359999 vol min/aver 0.431 load imb.: force 7.9% pme mesh/force 1.157 Step Time 33360000 66720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28151e+03 2.39548e+04 1.71917e+04 1.54515e+02 2.84162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36889e+04 -1.54511e+03 -1.49992e+05 5.38832e+02 -1.36263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51582e+04 -8.11052e+04 9.76370e+05 3.03671e+02 6.39278e+02 Constr. rmsd 3.14857e-06 DD step 33364999 vol min/aver 0.330 load imb.: force 6.1% pme mesh/force 1.195 Step Time 33365000 66730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36387e+03 2.44392e+04 1.74586e+04 1.83535e+02 2.88152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37052e+04 -2.66362e+03 -1.47935e+05 6.11506e+02 -1.34366e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51210e+04 -7.92450e+04 9.76576e+05 3.03467e+02 3.84394e+02 Constr. rmsd 3.26539e-06 DD step 33369999 vol min/aver 0.332 load imb.: force 7.7% pme mesh/force 1.165 Step Time 33370000 66740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18211e+03 2.42882e+04 1.70609e+04 1.68120e+02 2.85945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39163e+04 -2.63333e+03 -1.48176e+05 5.75534e+02 -1.35592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49779e+04 -8.06139e+04 9.76598e+05 3.02679e+02 1.83883e+01 Constr. rmsd 3.19049e-06 DD step 33374999 vol min/aver 0.305 load imb.: force 5.0% pme mesh/force 1.217 Step Time 33375000 66750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50464e+03 2.40783e+04 1.70762e+04 1.49582e+02 2.89254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37003e+04 -2.76652e+03 -1.47479e+05 5.88026e+02 -1.34656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54821e+04 -7.91740e+04 9.76720e+05 3.05455e+02 4.71778e+01 Constr. rmsd 3.16504e-06 DD step 33379999 vol min/aver 0.352 load imb.: force 6.0% pme mesh/force 1.210 Step Time 33380000 66760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32272e+03 2.37300e+04 1.68807e+04 1.32166e+02 2.86920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36649e+04 -2.72029e+03 -1.48659e+05 5.58244e+02 -1.36552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48718e+04 -8.16798e+04 9.77056e+05 3.02095e+02 2.46040e+02 Constr. rmsd 3.37565e-06 DD step 33384999 vol min/aver 0.358 load imb.: force 5.6% pme mesh/force 1.217 Step Time 33385000 66770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37811e+03 2.41033e+04 1.69617e+04 1.52455e+02 2.80572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35967e+04 -3.36119e+03 -1.48253e+05 5.24997e+02 -1.36285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45833e+04 -8.17016e+04 9.77219e+05 3.00507e+02 -3.29665e+00 Constr. rmsd 3.27585e-06 DD step 33389999 vol min/aver 0.328 load imb.: force 5.9% pme mesh/force 1.217 Step Time 33390000 66780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28324e+03 2.41632e+04 1.69350e+04 1.95293e+02 2.77475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35331e+04 -2.64466e+03 -1.48683e+05 6.00999e+02 -1.35908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47097e+04 -8.11985e+04 9.77235e+05 3.01202e+02 1.02557e+02 Constr. rmsd 3.05555e-06 DD step 33394999 vol min/aver 0.323 load imb.: force 6.7% pme mesh/force 1.218 Step Time 33395000 66790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39685e+03 2.40417e+04 1.71679e+04 1.90837e+02 2.78644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35427e+04 -1.95010e+03 -1.48978e+05 5.56315e+02 -1.35331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54661e+04 -7.98649e+04 9.77174e+05 3.05367e+02 -1.29122e+02 Constr. rmsd 3.15109e-06 DD step 33399999 vol min/aver 0.321 load imb.: force 5.7% pme mesh/force 1.223 Step Time 33400000 66800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22263e+03 2.41618e+04 1.68476e+04 1.69218e+02 2.70187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36205e+04 -2.49291e+03 -1.48462e+05 5.87599e+02 -1.35884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50819e+04 -8.08024e+04 9.77229e+05 3.03252e+02 2.38079e+01 Constr. rmsd 3.11947e-06 DD step 33404999 vol min/aver 0.339 load imb.: force 8.6% pme mesh/force 1.217 Step Time 33405000 66810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55138e+03 2.39264e+04 1.68906e+04 1.50668e+02 2.82243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33123e+04 -2.54387e+03 -1.48936e+05 6.16948e+02 -1.35834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46528e+04 -8.11809e+04 9.77555e+05 3.00889e+02 -2.13641e+02 Constr. rmsd 3.12300e-06 DD step 33409999 vol min/aver 0.353 load imb.: force 5.3% pme mesh/force 1.223 Step Time 33410000 66820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41122e+03 2.34907e+04 1.68336e+04 1.71909e+02 2.83132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36009e+04 -2.02959e+03 -1.49395e+05 5.94609e+02 -1.36692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52286e+04 -8.14637e+04 9.77694e+05 3.04059e+02 1.37058e+02 Constr. rmsd 3.18496e-06 DD step 33414999 vol min/aver 0.388 load imb.: force 6.1% pme mesh/force 1.196 Step Time 33415000 66830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32785e+03 2.38239e+04 1.69674e+04 1.49908e+02 2.87171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36483e+04 -2.26595e+03 -1.49439e+05 5.87318e+02 -1.36625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47304e+04 -8.18947e+04 9.77923e+05 3.01316e+02 -2.29729e+02 Constr. rmsd 3.23632e-06 DD step 33419999 vol min/aver 0.335 load imb.: force 6.2% pme mesh/force 1.254 Step Time 33420000 66840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48971e+03 2.41561e+04 1.69496e+04 1.85455e+02 2.80154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38743e+04 -1.97845e+03 -1.49002e+05 5.58192e+02 -1.35714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56942e+04 -8.00201e+04 9.78100e+05 3.06622e+02 -1.24587e+02 Constr. rmsd 3.14425e-06 DD step 33424999 vol min/aver 0.344 load imb.: force 7.8% pme mesh/force 1.222 Step Time 33425000 66850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60192e+03 2.41526e+04 1.70418e+04 1.67380e+02 2.68629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40272e+04 -3.04138e+03 -1.48002e+05 5.98858e+02 -1.35822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47007e+04 -8.11212e+04 9.78080e+05 3.01153e+02 -8.34542e+02 Constr. rmsd 3.17540e-06 DD step 33429999 vol min/aver 0.355 load imb.: force 8.2% pme mesh/force 1.175 Step Time 33430000 66860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40430e+03 2.37767e+04 1.70340e+04 1.32769e+02 2.81236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37743e+04 -2.37448e+03 -1.48298e+05 5.49298e+02 -1.35738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49452e+04 -8.07925e+04 9.78373e+05 3.02499e+02 -3.50552e+02 Constr. rmsd 3.28028e-06 DD step 33434999 vol min/aver 0.329 load imb.: force 9.8% pme mesh/force 1.214 Step Time 33435000 66870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23935e+03 2.38195e+04 1.69391e+04 1.42758e+02 2.86500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39574e+04 -2.66443e+03 -1.47502e+05 6.09353e+02 -1.35509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55560e+04 -7.99532e+04 9.78196e+05 3.05862e+02 3.86776e+01 Constr. rmsd 3.23749e-06 DD step 33439999 vol min/aver 0.321 load imb.: force 6.3% pme mesh/force 1.198 Step Time 33440000 66880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26078e+03 2.39196e+04 1.67972e+04 1.57010e+02 2.84653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41412e+04 -2.38591e+03 -1.49016e+05 5.75630e+02 -1.36986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45093e+04 -8.24770e+04 9.78655e+05 3.00099e+02 2.50782e+02 Constr. rmsd 3.19629e-06 DD step 33444999 vol min/aver 0.339 load imb.: force 6.1% pme mesh/force 1.236 Step Time 33445000 66890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23125e+03 2.39795e+04 1.72055e+04 1.84069e+02 2.85965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42749e+04 -2.06420e+03 -1.49001e+05 5.98920e+02 -1.36282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48532e+04 -8.14283e+04 9.78847e+05 3.01992e+02 3.60929e+02 Constr. rmsd 3.17471e-06 DD step 33449999 vol min/aver 0.359 load imb.: force 7.2% pme mesh/force 1.212 Step Time 33450000 66900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23915e+03 2.43142e+04 1.70745e+04 1.91930e+02 2.77977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43456e+04 -2.66217e+03 -1.48451e+05 5.80924e+02 -1.36278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50353e+04 -8.12429e+04 9.78980e+05 3.02995e+02 2.71198e+02 Constr. rmsd 3.41440e-06 DD step 33454999 vol min/aver 0.317 load imb.: force 5.4% pme mesh/force 1.216 Step Time 33455000 66910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42612e+03 2.37819e+04 1.69554e+04 1.76304e+02 2.80545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41390e+04 -2.14735e+03 -1.47926e+05 5.80610e+02 -1.35486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49872e+04 -8.04993e+04 9.78788e+05 3.02730e+02 2.58345e+02 Constr. rmsd 3.27687e-06 DD step 33459999 vol min/aver 0.310 load imb.: force 6.1% pme mesh/force 1.214 Step Time 33460000 66920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45907e+03 2.41302e+04 1.71865e+04 1.99373e+02 2.72947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38681e+04 -2.37482e+03 -1.48055e+05 6.05120e+02 -1.34988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55373e+04 -7.94511e+04 9.78952e+05 3.05758e+02 -2.13291e+02 Constr. rmsd 3.13835e-06 DD step 33464999 vol min/aver 0.294 load imb.: force 8.1% pme mesh/force 1.253 Step Time 33465000 66930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22511e+03 2.39733e+04 1.71536e+04 1.60458e+02 2.73414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38959e+04 -2.62715e+03 -1.47610e+05 5.84023e+02 -1.35302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54137e+04 -7.98883e+04 9.79157e+05 3.05078e+02 -1.29392e+02 Constr. rmsd 3.19652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33469999 vol min/aver 0.298! load imb.: force 7.3% pme mesh/force 1.197 Step Time 33470000 66940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40913e+03 2.42069e+04 1.70145e+04 1.87458e+02 2.83229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37264e+04 -1.59754e+03 -1.49734e+05 5.94757e+02 -1.35813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48642e+04 -8.09488e+04 9.79722e+05 3.02053e+02 6.01697e+02 Constr. rmsd 3.17006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33474999 vol min/aver 0.299! load imb.: force 7.2% pme mesh/force 1.218 Step Time 33475000 66950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43793e+03 2.39519e+04 1.69278e+04 1.78606e+02 2.89221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39273e+04 -2.70217e+03 -1.48191e+05 5.46076e+02 -1.35886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56413e+04 -8.02445e+04 9.79837e+05 3.06331e+02 1.33483e+02 Constr. rmsd 3.12353e-06 DD step 33479999 vol min/aver 0.317 load imb.: force 5.7% pme mesh/force 1.204 Step Time 33480000 66960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35173e+03 2.37893e+04 1.71011e+04 1.66250e+02 2.72481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35110e+04 -2.35913e+03 -1.49038e+05 5.67557e+02 -1.36208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42852e+04 -8.19226e+04 9.79969e+05 2.98865e+02 3.21602e+01 Constr. rmsd 3.18370e-06 DD step 33484999 vol min/aver 0.335 load imb.: force 6.1% pme mesh/force 1.193 Step Time 33485000 66970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46838e+03 2.43094e+04 1.72019e+04 1.97727e+02 2.75735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40186e+04 -1.53741e+03 -1.48617e+05 5.95134e+02 -1.34643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54031e+04 -7.92399e+04 9.80239e+05 3.05019e+02 2.59864e+02 Constr. rmsd 3.06244e-06 DD step 33489999 vol min/aver 0.294 load imb.: force 6.5% pme mesh/force 1.228 Step Time 33490000 66980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66803e+03 2.38644e+04 1.70195e+04 1.43364e+02 2.75332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36764e+04 -2.36335e+03 -1.48476e+05 5.44513e+02 -1.35523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48255e+04 -8.06973e+04 9.80118e+05 3.01840e+02 -5.10906e+02 Constr. rmsd 3.12865e-06 DD step 33494999 vol min/aver 0.305 load imb.: force 6.4% pme mesh/force 1.191 Step Time 33495000 66990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34542e+03 2.40139e+04 1.68038e+04 1.77798e+02 2.90084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35934e+04 -2.51285e+03 -1.48203e+05 6.20215e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55368e+04 -7.99100e+04 9.80214e+05 3.05756e+02 5.67859e+02 Constr. rmsd 3.21120e-06 DD step 33499999 vol min/aver 0.331 load imb.: force 7.6% pme mesh/force 1.183 Step Time 33500000 67000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30543e+03 2.38008e+04 1.69914e+04 2.10728e+02 2.81025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36159e+04 -2.52406e+03 -1.47453e+05 6.01472e+02 -1.34873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53463e+04 -7.95270e+04 9.80394e+05 3.04707e+02 2.89845e+02 Constr. rmsd 3.24770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33504999 vol min/aver 0.288! load imb.: force 8.3% pme mesh/force 1.197 Step Time 33505000 67010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31989e+03 2.40263e+04 1.68527e+04 1.76595e+02 2.76854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36946e+04 -2.49823e+03 -1.47916e+05 5.76201e+02 -1.35388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52302e+04 -8.01583e+04 9.80541e+05 3.04068e+02 -3.35146e+02 Constr. rmsd 3.18936e-06 DD step 33509999 vol min/aver 0.356 load imb.: force 6.9% pme mesh/force 1.184 Step Time 33510000 67020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26828e+03 2.38253e+04 1.70278e+04 1.66850e+02 2.82696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35710e+04 -2.30191e+03 -1.48361e+05 6.52042e+02 -1.35467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48482e+04 -8.06185e+04 9.80671e+05 3.01965e+02 -1.18895e+02 Constr. rmsd 3.17349e-06 DD step 33514999 vol min/aver 0.365 load imb.: force 6.8% pme mesh/force 1.191 Step Time 33515000 67030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64388e+03 2.41461e+04 1.67828e+04 1.80725e+02 2.83606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33919e+04 -2.36458e+03 -1.47771e+05 6.47525e+02 -1.34291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50106e+04 -7.92799e+04 9.80830e+05 3.02859e+02 -7.27200e+01 Constr. rmsd 3.24603e-06 DD step 33519999 vol min/aver 0.314 load imb.: force 11.7% pme mesh/force 1.229 Step Time 33520000 67040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23396e+03 2.36860e+04 1.68857e+04 1.65686e+02 2.79546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33497e+04 -1.75150e+03 -1.49348e+05 5.52310e+02 -1.36130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48772e+04 -8.12526e+04 9.81064e+05 3.02124e+02 -1.36832e+02 Constr. rmsd 3.21702e-06 DD step 33524999 vol min/aver 0.324 load imb.: force 6.3% pme mesh/force 1.248 Step Time 33525000 67050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31935e+03 2.43676e+04 1.69742e+04 1.31416e+02 2.74008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34781e+04 -2.56916e+03 -1.48159e+05 5.80569e+02 -1.35094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53767e+04 -7.97169e+04 9.81277e+05 3.04874e+02 3.06066e+02 Constr. rmsd 3.19583e-06 DD step 33529999 vol min/aver 0.316 load imb.: force 6.3% pme mesh/force 1.228 Step Time 33530000 67060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21423e+03 2.40889e+04 1.66140e+04 1.63340e+02 2.76796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33171e+04 -2.43877e+03 -1.48139e+05 5.58770e+02 -1.35487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46188e+04 -8.08685e+04 9.81391e+05 3.00702e+02 9.01749e+01 Constr. rmsd 3.12413e-06 DD step 33534999 vol min/aver 0.317 load imb.: force 8.1% pme mesh/force 1.237 Step Time 33535000 67070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28463e+03 2.40025e+04 1.68405e+04 1.54919e+02 2.87604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32860e+04 -2.19087e+03 -1.49343e+05 5.81233e+02 -1.36080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48907e+04 -8.11896e+04 9.81653e+05 3.02199e+02 1.27936e+02 Constr. rmsd 3.07231e-06 DD step 33539999 vol min/aver 0.325 load imb.: force 6.2% pme mesh/force 1.191 Step Time 33540000 67080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36032e+03 2.35868e+04 1.68487e+04 1.63936e+02 2.87596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33323e+04 -2.11745e+03 -1.48592e+05 6.05914e+02 -1.35601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42263e+04 -8.13744e+04 9.81817e+05 2.98541e+02 5.14445e+02 Constr. rmsd 3.09780e-06 DD step 33544999 vol min/aver 0.370 load imb.: force 5.8% pme mesh/force 1.227 Step Time 33545000 67090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29018e+03 2.38061e+04 1.68486e+04 1.77175e+02 2.81227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33173e+04 -2.60702e+03 -1.48971e+05 5.89096e+02 -1.36371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49784e+04 -8.13931e+04 9.81855e+05 3.02681e+02 -4.54794e+02 Constr. rmsd 3.21274e-06 DD step 33549999 vol min/aver 0.332 load imb.: force 4.9% pme mesh/force 1.193 Step Time 33550000 67100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47120e+03 2.41703e+04 1.71083e+04 1.84249e+02 2.84546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38232e+04 -2.95857e+03 -1.48250e+05 5.85503e+02 -1.35667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52004e+04 -8.04666e+04 9.82209e+05 3.03904e+02 -3.00412e+02 Constr. rmsd 3.23100e-06 DD step 33554999 vol min/aver 0.300 load imb.: force 7.2% pme mesh/force 1.208 Step Time 33555000 67110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49387e+03 2.36039e+04 1.68955e+04 1.83743e+02 2.90161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38930e+04 -2.82689e+03 -1.48571e+05 5.56048e+02 -1.36656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55117e+04 -8.11441e+04 9.82589e+05 3.05618e+02 2.04349e+02 Constr. rmsd 3.18777e-06 DD step 33559999 vol min/aver 0.350 load imb.: force 4.5% pme mesh/force 1.215 Step Time 33560000 67120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53656e+03 2.34859e+04 1.66977e+04 1.84485e+02 2.84490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33817e+04 -2.13655e+03 -1.49443e+05 5.52269e+02 -1.36660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52621e+04 -8.13978e+04 9.82607e+05 3.04243e+02 6.72902e+01 Constr. rmsd 3.03042e-06 DD step 33564999 vol min/aver 0.316 load imb.: force 6.7% pme mesh/force 1.205 Step Time 33565000 67130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34348e+03 2.41465e+04 1.69559e+04 1.74604e+02 2.78915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36875e+04 -2.49890e+03 -1.48811e+05 5.70523e+02 -1.36017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48078e+04 -8.12092e+04 9.82821e+05 3.01742e+02 1.30244e+02 Constr. rmsd 3.12717e-06 DD step 33569999 vol min/aver 0.318 load imb.: force 6.7% pme mesh/force 1.208 Step Time 33570000 67140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28697e+03 2.39650e+04 1.68346e+04 1.78198e+02 2.85518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34619e+04 -1.89440e+03 -1.49627e+05 5.45936e+02 -1.36318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59637e+04 -8.03541e+04 9.82848e+05 3.08106e+02 5.10597e+02 Constr. rmsd 3.19130e-06 DD step 33574999 vol min/aver 0.331 load imb.: force 20.3% pme mesh/force 1.070 Step Time 33575000 67150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14352e+03 2.41417e+04 1.68975e+04 1.99847e+02 2.75666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36187e+04 -2.03741e+03 -1.49173e+05 5.91074e+02 -1.36099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47496e+04 -8.13495e+04 9.82942e+05 3.01422e+02 -1.00619e+01 Constr. rmsd 3.15975e-06 DD step 33579999 vol min/aver 0.316 load imb.: force 5.4% pme mesh/force 1.231 Step Time 33580000 67160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58067e+03 2.40968e+04 1.70680e+04 1.55185e+02 2.76665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39864e+04 -2.24847e+03 -1.47603e+05 6.04617e+02 -1.34565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51268e+04 -7.94387e+04 9.83011e+05 3.03499e+02 -4.67047e+02 Constr. rmsd 3.20323e-06 DD step 33584999 vol min/aver 0.405 load imb.: force 6.8% pme mesh/force 1.194 Step Time 33585000 67170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37921e+03 2.37021e+04 1.67828e+04 1.68143e+02 2.73470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37856e+04 -2.82253e+03 -1.48027e+05 5.90702e+02 -1.36278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44394e+04 -8.18383e+04 9.83050e+05 2.99714e+02 -2.29554e+02 Constr. rmsd 3.13721e-06 DD step 33589999 vol min/aver 0.365 load imb.: force 5.2% pme mesh/force 1.220 Step Time 33590000 67180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42435e+03 2.42105e+04 1.67882e+04 1.54140e+02 2.73848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39660e+04 -2.36113e+03 -1.47614e+05 5.81846e+02 -1.35043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54722e+04 -7.95711e+04 9.83502e+05 3.05400e+02 -1.26732e+02 Constr. rmsd 3.12970e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33594999 vol min/aver 0.293! load imb.: force 6.2% pme mesh/force 1.179 Step Time 33595000 67190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42416e+03 2.43103e+04 1.69532e+04 1.85594e+02 2.70389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38825e+04 -2.67516e+03 -1.47919e+05 5.59399e+02 -1.35340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55261e+04 -7.98138e+04 9.83696e+05 3.05697e+02 -1.68626e+02 Constr. rmsd 3.24597e-06 DD step 33599999 vol min/aver 0.388 load imb.: force 6.0% pme mesh/force 1.237 Step Time 33600000 67200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63108e+03 2.40247e+04 1.67741e+04 1.77407e+02 2.79045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38393e+04 -2.51169e+03 -1.47521e+05 5.55368e+02 -1.34919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54415e+04 -7.94777e+04 9.83904e+05 3.05231e+02 -2.94150e+02 Constr. rmsd 3.12776e-06 DD step 33604999 vol min/aver 0.382 load imb.: force 5.0% pme mesh/force 1.195 Step Time 33605000 67210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55253e+03 2.36552e+04 1.68904e+04 1.84844e+02 2.76039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40514e+04 -2.06985e+03 -1.48601e+05 5.61195e+02 -1.36117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44460e+04 -8.16712e+04 9.84036e+05 2.99751e+02 7.08212e+01 Constr. rmsd 3.09209e-06 DD step 33609999 vol min/aver 0.307 load imb.: force 6.8% pme mesh/force 1.196 Step Time 33610000 67220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34217e+03 2.40633e+04 1.68195e+04 1.74719e+02 2.83848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39555e+04 -2.31423e+03 -1.48023e+05 6.29234e+02 -1.35425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53106e+04 -8.01149e+04 9.83782e+05 3.04510e+02 2.43541e+02 Constr. rmsd 3.10463e-06 DD step 33614999 vol min/aver 0.322 load imb.: force 6.8% pme mesh/force 1.163 Step Time 33615000 67230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28662e+03 2.40629e+04 1.68477e+04 1.63472e+02 2.71484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38649e+04 -1.88487e+03 -1.48714e+05 6.12434e+02 -1.35776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45312e+04 -8.12444e+04 9.83918e+05 3.00220e+02 3.46108e+02 Constr. rmsd 3.08822e-06 DD step 33619999 vol min/aver 0.382 load imb.: force 5.1% pme mesh/force 1.197 Step Time 33620000 67240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28886e+03 2.35612e+04 1.67937e+04 1.75418e+02 2.72307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34730e+04 -2.15599e+03 -1.48856e+05 6.04693e+02 -1.36338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43037e+04 -8.20341e+04 9.84171e+05 2.98967e+02 1.02981e+02 Constr. rmsd 3.08414e-06 DD step 33624999 vol min/aver 0.337 load imb.: force 5.2% pme mesh/force 1.205 Step Time 33625000 67250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37421e+03 2.40368e+04 1.69487e+04 1.73894e+02 2.78406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33524e+04 -2.17032e+03 -1.49066e+05 5.86062e+02 -1.35685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54111e+04 -8.02737e+04 9.84411e+05 3.05064e+02 -9.85989e+01 Constr. rmsd 3.19210e-06 DD step 33629999 vol min/aver 0.371 load imb.: force 6.1% pme mesh/force 1.200 Step Time 33630000 67260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36671e+03 2.37346e+04 1.70877e+04 1.84691e+02 2.86571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36518e+04 -2.30686e+03 -1.48627e+05 5.67203e+02 -1.35779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51856e+04 -8.05937e+04 9.84683e+05 3.03822e+02 1.63404e+01 Constr. rmsd 3.26746e-06 DD step 33634999 vol min/aver 0.371 load imb.: force 5.6% pme mesh/force 1.228 Step Time 33635000 67270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44818e+03 2.40814e+04 1.68455e+04 1.59485e+02 2.79290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37471e+04 -1.95095e+03 -1.48371e+05 5.56241e+02 -1.35185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54559e+04 -7.97294e+04 9.84606e+05 3.05311e+02 -7.05504e+01 Constr. rmsd 3.33287e-06 DD step 33639999 vol min/aver 0.348 load imb.: force 5.9% pme mesh/force 1.198 Step Time 33640000 67280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27789e+03 2.43490e+04 1.68139e+04 1.60505e+02 2.75119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38818e+04 -2.36998e+03 -1.48189e+05 6.21564e+02 -1.35467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50367e+04 -8.04300e+04 9.84915e+05 3.03002e+02 3.45038e+02 Constr. rmsd 3.25270e-06 DD step 33644999 vol min/aver 0.314 load imb.: force 9.0% pme mesh/force 1.197 Step Time 33645000 67290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58835e+03 2.37768e+04 1.69599e+04 1.68625e+02 2.79525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37206e+04 -2.28738e+03 -1.48462e+05 5.67761e+02 -1.35613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48573e+04 -8.07557e+04 9.84855e+05 3.02015e+02 -1.02775e+02 Constr. rmsd 3.26710e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33649999 vol min/aver 0.304! load imb.: force 5.6% pme mesh/force 1.229 Step Time 33650000 67300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48387e+03 2.37851e+04 1.68339e+04 1.84954e+02 2.81667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35312e+04 -1.73978e+03 -1.49418e+05 5.98203e+02 -1.35986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47523e+04 -8.12340e+04 9.85051e+05 3.01437e+02 -6.90510e+01 Constr. rmsd 3.12326e-06 DD step 33654999 vol min/aver 0.332 load imb.: force 6.8% pme mesh/force 1.234 Step Time 33655000 67310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50459e+03 2.36448e+04 1.70997e+04 1.52792e+02 2.82126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34659e+04 -2.08943e+03 -1.48777e+05 5.65300e+02 -1.35544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44910e+04 -8.10528e+04 9.85443e+05 2.99998e+02 -1.87780e+02 Constr. rmsd 3.10366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33659999 vol min/aver 0.292! load imb.: force 8.3% pme mesh/force 1.162 Step Time 33660000 67320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49714e+03 2.36917e+04 1.71144e+04 1.64802e+02 2.79950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34111e+04 -2.70607e+03 -1.48228e+05 6.07540e+02 -1.35470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52350e+04 -8.02345e+04 9.85555e+05 3.04094e+02 -8.57272e+01 Constr. rmsd 3.20334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33664999 vol min/aver 0.295! load imb.: force 5.8% pme mesh/force 1.195 Step Time 33665000 67330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30693e+03 2.42953e+04 1.67528e+04 1.52399e+02 2.80221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33743e+04 -2.45070e+03 -1.48312e+05 5.62937e+02 -1.35264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46759e+04 -8.05882e+04 9.85743e+05 3.01016e+02 3.81756e+01 Constr. rmsd 3.14927e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33669999 vol min/aver 0.292! load imb.: force 8.0% pme mesh/force 1.196 Step Time 33670000 67340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38857e+03 2.40627e+04 1.70830e+04 1.71137e+02 2.81582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33252e+04 -2.37695e+03 -1.48744e+05 5.88728e+02 -1.35336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59628e+04 -7.93734e+04 9.85842e+05 3.08101e+02 -3.49047e+02 Constr. rmsd 3.30194e-06 DD step 33674999 vol min/aver 0.321 load imb.: force 6.9% pme mesh/force 1.256 Step Time 33675000 67350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36969e+03 2.41201e+04 1.69412e+04 2.03818e+02 2.87256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35550e+04 -3.10969e+03 -1.47350e+05 5.67139e+02 -1.34940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51614e+04 -7.97786e+04 9.85829e+05 3.03689e+02 2.21818e+02 Constr. rmsd 3.30720e-06 DD step 33679999 vol min/aver 0.325 load imb.: force 7.0% pme mesh/force 1.215 Step Time 33680000 67360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24026e+03 2.37378e+04 1.69602e+04 1.39281e+02 2.87560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30278e+04 -2.72572e+03 -1.48651e+05 5.75668e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49399e+04 -8.09364e+04 9.86272e+05 3.02470e+02 2.40607e+02 Constr. rmsd 3.18671e-06 DD step 33684999 vol min/aver 0.346 load imb.: force 6.5% pme mesh/force 1.195 Step Time 33685000 67370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41185e+03 2.40397e+04 1.67567e+04 1.33020e+02 2.75740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32449e+04 -2.16172e+03 -1.48114e+05 5.92093e+02 -1.34830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52092e+04 -7.96207e+04 9.86267e+05 3.03952e+02 -2.16770e+02 Constr. rmsd 3.00083e-06 DD step 33689999 vol min/aver 0.312 load imb.: force 6.6% pme mesh/force 1.227 Step Time 33690000 67380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36989e+03 2.40844e+04 1.66536e+04 1.63396e+02 2.81644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30265e+04 -2.90398e+03 -1.48118e+05 5.98869e+02 -1.35362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46983e+04 -8.06639e+04 9.86506e+05 3.01140e+02 -3.63777e+02 Constr. rmsd 3.23805e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33694999 vol min/aver 0.305! load imb.: force 6.3% pme mesh/force 1.180 Step Time 33695000 67390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43347e+03 2.35372e+04 1.69187e+04 1.88657e+02 2.69899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35856e+04 -2.83800e+03 -1.48139e+05 5.83987e+02 -1.36202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47409e+04 -8.14606e+04 9.86825e+05 3.01374e+02 -8.16491e+02 Constr. rmsd 3.21355e-06 DD step 33699999 vol min/aver 0.313 load imb.: force 4.7% pme mesh/force 1.197 Step Time 33700000 67400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36954e+03 2.39208e+04 1.69324e+04 1.93133e+02 2.79582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35043e+04 -1.89486e+03 -1.48984e+05 5.76764e+02 -1.35595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41560e+04 -8.14385e+04 9.86930e+05 2.98154e+02 4.15642e+02 Constr. rmsd 3.06553e-06 DD step 33704999 vol min/aver 0.313 load imb.: force 5.8% pme mesh/force 1.198 Step Time 33705000 67410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31393e+03 2.41383e+04 1.66634e+04 1.56168e+02 2.76311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33140e+04 -2.97491e+03 -1.47739e+05 5.77762e+02 -1.35415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58703e+04 -7.95445e+04 9.86928e+05 3.07592e+02 -1.41269e+00 Constr. rmsd 3.22248e-06 DD step 33709999 vol min/aver 0.305 load imb.: force 9.7% pme mesh/force 1.192 Step Time 33710000 67420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44339e+03 2.37921e+04 1.69483e+04 1.64733e+02 2.83389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34641e+04 -2.10018e+03 -1.48898e+05 5.97974e+02 -1.35682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48699e+04 -8.08123e+04 9.87060e+05 3.02084e+02 5.60601e+01 Constr. rmsd 3.33802e-06 DD step 33714999 vol min/aver 0.330 load imb.: force 7.8% pme mesh/force 1.148 Step Time 33715000 67430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24599e+03 2.40004e+04 1.70004e+04 1.57707e+02 2.71358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33353e+04 -2.83595e+03 -1.47417e+05 6.11589e+02 -1.34859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55030e+04 -7.93561e+04 9.87141e+05 3.05570e+02 -2.21889e+02 Constr. rmsd 3.19067e-06 DD step 33719999 vol min/aver 0.308 load imb.: force 6.9% pme mesh/force 1.214 Step Time 33720000 67440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43765e+03 2.38876e+04 1.71488e+04 1.78053e+02 2.76432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33351e+04 -2.72073e+03 -1.47912e+05 5.85458e+02 -1.34966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62126e+04 -7.87536e+04 9.87402e+05 3.09477e+02 -3.11011e+02 Constr. rmsd 3.28754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33724999 vol min/aver 0.289! load imb.: force 7.8% pme mesh/force 1.192 Step Time 33725000 67450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46623e+03 2.44692e+04 1.71147e+04 1.45873e+02 2.70768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35582e+04 -3.07718e+03 -1.46997e+05 5.94883e+02 -1.34134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52076e+04 -7.89266e+04 9.87534e+05 3.03943e+02 -4.41759e+02 Constr. rmsd 3.28615e-06 DD step 33729999 vol min/aver 0.300 load imb.: force 6.0% pme mesh/force 1.196 Step Time 33730000 67460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18687e+03 2.38487e+04 1.69884e+04 1.56946e+02 2.76520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36219e+04 -2.18551e+03 -1.48014e+05 5.89372e+02 -1.35286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50143e+04 -8.02719e+04 9.87494e+05 3.02879e+02 -1.45819e+02 Constr. rmsd 3.28209e-06 DD step 33734999 vol min/aver 0.296 load imb.: force 9.4% pme mesh/force 1.208 Step Time 33735000 67470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28195e+03 2.39331e+04 1.70572e+04 1.72368e+02 2.86452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36268e+04 -2.66367e+03 -1.48328e+05 5.76073e+02 -1.35734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54164e+04 -8.03173e+04 9.87650e+05 3.05093e+02 2.53948e+00 Constr. rmsd 3.28228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33739999 vol min/aver 0.298! load imb.: force 5.0% pme mesh/force 1.198 Step Time 33740000 67480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36404e+03 2.40104e+04 1.71072e+04 1.85032e+02 2.78484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34496e+04 -2.58402e+03 -1.48447e+05 5.58607e+02 -1.35470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40219e+04 -8.14485e+04 9.88067e+05 2.97415e+02 -2.23315e+02 Constr. rmsd 3.08941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33744999 vol min/aver 0.283! load imb.: force 6.8% pme mesh/force 1.196 Step Time 33745000 67490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27645e+03 2.39833e+04 1.70623e+04 1.46223e+02 2.81265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35331e+04 -2.32619e+03 -1.49190e+05 5.99693e+02 -1.36169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45150e+04 -8.16538e+04 9.88274e+05 3.00131e+02 -2.43509e+02 Constr. rmsd 3.17408e-06 DD step 33749999 vol min/aver 0.339 load imb.: force 6.3% pme mesh/force 1.186 Step Time 33750000 67500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34823e+03 2.37030e+04 1.68730e+04 1.90084e+02 2.80289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35071e+04 -1.90022e+03 -1.49194e+05 5.83069e+02 -1.36101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46314e+04 -8.14700e+04 9.88390e+05 3.00771e+02 2.15421e+01 Constr. rmsd 3.12234e-06 DD step 33754999 vol min/aver 0.303 load imb.: force 7.5% pme mesh/force 1.213 Step Time 33755000 67510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48505e+03 2.40025e+04 1.69049e+04 1.35123e+02 2.78999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37346e+04 -2.36093e+03 -1.48522e+05 5.63887e+02 -1.35736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49833e+04 -8.07528e+04 9.88628e+05 3.02708e+02 -1.53481e+02 Constr. rmsd 3.28566e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33759999 vol min/aver 0.295! load imb.: force 7.7% pme mesh/force 1.248 Step Time 33760000 67520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44303e+03 2.42645e+04 1.68243e+04 1.57994e+02 2.83777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36563e+04 -2.08130e+03 -1.48561e+05 5.96119e+02 -1.35175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47926e+04 -8.03827e+04 9.88791e+05 3.01659e+02 5.73278e+01 Constr. rmsd 3.27131e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33764999 vol min/aver 0.296! load imb.: force 7.2% pme mesh/force 1.216 Step Time 33765000 67530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43420e+03 2.40039e+04 1.70340e+04 1.60549e+02 2.91657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35117e+04 -2.45596e+03 -1.48265e+05 5.83423e+02 -1.35100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57185e+04 -7.93812e+04 9.88997e+05 3.06756e+02 5.43156e+01 Constr. rmsd 3.30713e-06 DD step 33769999 vol min/aver 0.312 load imb.: force 7.3% pme mesh/force 1.214 Step Time 33770000 67540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36117e+03 2.37284e+04 1.66596e+04 1.98084e+02 2.72303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31866e+04 -2.47745e+03 -1.48608e+05 5.97248e+02 -1.36005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52347e+04 -8.07700e+04 9.89261e+05 3.04092e+02 -7.61062e+01 Constr. rmsd 3.07484e-06 DD step 33774999 vol min/aver 0.325 load imb.: force 8.2% pme mesh/force 1.215 Step Time 33775000 67550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41504e+03 2.39029e+04 1.68708e+04 1.49384e+02 2.75236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27812e+04 -2.78588e+03 -1.48309e+05 6.06896e+02 -1.35179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54683e+04 -7.97103e+04 9.89289e+05 3.05379e+02 -3.04606e+02 Constr. rmsd 3.18540e-06 DD step 33779999 vol min/aver 0.307 load imb.: force 4.9% pme mesh/force 1.209 Step Time 33780000 67560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33898e+03 2.37965e+04 1.69317e+04 1.75851e+02 2.81022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31372e+04 -2.32912e+03 -1.49085e+05 5.71459e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53682e+04 -8.05581e+04 9.89523e+05 3.04827e+02 2.85952e+02 Constr. rmsd 3.20272e-06 DD step 33784999 vol min/aver 0.300 load imb.: force 7.7% pme mesh/force 1.193 Step Time 33785000 67570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41982e+03 2.39882e+04 1.67562e+04 1.72779e+02 2.74984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33630e+04 -2.10294e+03 -1.49778e+05 5.75226e+02 -1.36582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46818e+04 -8.19005e+04 9.89629e+05 3.01048e+02 -2.49307e+01 Constr. rmsd 3.21443e-06 DD step 33789999 vol min/aver 0.310 load imb.: force 6.0% pme mesh/force 1.217 Step Time 33790000 67580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30825e+03 2.43662e+04 1.68862e+04 1.74555e+02 2.84408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31644e+04 -3.31982e+03 -1.47043e+05 6.09140e+02 -1.34339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56516e+04 -7.86873e+04 9.89873e+05 3.06388e+02 8.49606e+01 Constr. rmsd 3.26332e-06 DD step 33794999 vol min/aver 0.340 load imb.: force 5.7% pme mesh/force 1.193 Step Time 33795000 67590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53683e+03 2.38091e+04 1.70069e+04 1.56011e+02 2.85523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31246e+04 -2.33098e+03 -1.49358e+05 5.68810e+02 -1.35880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54740e+04 -8.04064e+04 9.90076e+05 3.05410e+02 -2.47855e+02 Constr. rmsd 3.25571e-06 DD step 33799999 vol min/aver 0.328 load imb.: force 6.6% pme mesh/force 1.218 Step Time 33800000 67600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40417e+03 2.41529e+04 1.67673e+04 1.58814e+02 2.74301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31354e+04 -2.88695e+03 -1.48487e+05 5.84768e+02 -1.35698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50916e+04 -8.06068e+04 9.90303e+05 3.03305e+02 -2.91587e+02 Constr. rmsd 3.14892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33804999 vol min/aver 0.312! load imb.: force 5.5% pme mesh/force 1.214 Step Time 33805000 67610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30586e+03 2.39089e+04 1.68024e+04 1.69362e+02 2.82099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28533e+04 -2.37817e+03 -1.48383e+05 5.66860e+02 -1.35041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52404e+04 -7.98001e+04 9.90362e+05 3.04124e+02 1.57941e+02 Constr. rmsd 3.20089e-06 DD step 33809999 vol min/aver 0.336 load imb.: force 7.6% pme mesh/force 1.105 Step Time 33810000 67620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46973e+03 2.41662e+04 1.67610e+04 2.02619e+02 2.75682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29831e+04 -2.06622e+03 -1.49092e+05 5.95478e+02 -1.35190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58045e+04 -7.93853e+04 9.90662e+05 3.07229e+02 3.18790e+02 Constr. rmsd 3.20806e-06 DD step 33814999 vol min/aver 0.356 load imb.: force 10.8% pme mesh/force 1.173 Step Time 33815000 67630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17396e+03 2.38368e+04 1.67596e+04 1.70296e+02 2.88279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31325e+04 -2.68246e+03 -1.48606e+05 5.86135e+02 -1.36012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51031e+04 -8.09086e+04 9.90762e+05 3.03368e+02 1.78354e+02 Constr. rmsd 3.19434e-06 DD step 33819999 vol min/aver 0.396 load imb.: force 6.4% pme mesh/force 1.188 Step Time 33820000 67640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32921e+03 2.35756e+04 1.70561e+04 1.79822e+02 2.80043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32124e+04 -2.31118e+03 -1.48734e+05 5.59572e+02 -1.35757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45561e+04 -8.12006e+04 9.90943e+05 3.00357e+02 3.20930e+00 Constr. rmsd 3.07524e-06 DD step 33824999 vol min/aver 0.305 load imb.: force 8.9% pme mesh/force 1.208 Step Time 33825000 67650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34951e+03 2.39227e+04 1.68073e+04 2.00304e+02 2.74140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30029e+04 -2.54166e+03 -1.48714e+05 5.42827e+02 -1.35694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49156e+04 -8.07787e+04 9.90839e+05 3.02336e+02 -6.04907e+01 Constr. rmsd 3.16586e-06 DD step 33829999 vol min/aver 0.417 load imb.: force 5.3% pme mesh/force 1.202 Step Time 33830000 67660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20226e+03 2.43620e+04 1.69254e+04 2.09381e+02 2.80648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31929e+04 -2.08434e+03 -1.48460e+05 5.73619e+02 -1.34658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46617e+04 -7.99962e+04 9.91002e+05 3.00938e+02 3.36579e+02 Constr. rmsd 3.20069e-06 DD step 33834999 vol min/aver 0.381 load imb.: force 7.3% pme mesh/force 1.200 Step Time 33835000 67670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28166e+03 2.39202e+04 1.69545e+04 1.76520e+02 2.81147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33086e+04 -2.30932e+03 -1.49187e+05 5.50405e+02 -1.36110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54328e+04 -8.06776e+04 9.91546e+05 3.05183e+02 1.43823e+02 Constr. rmsd 3.40165e-06 DD step 33839999 vol min/aver 0.342 load imb.: force 4.5% pme mesh/force 1.172 Step Time 33840000 67680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30970e+03 2.42661e+04 1.68839e+04 1.54595e+02 2.75834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30582e+04 -2.75090e+03 -1.48595e+05 6.11690e+02 -1.35420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54390e+04 -7.99806e+04 9.91637e+05 3.05217e+02 -5.30456e+02 Constr. rmsd 3.17660e-06 DD step 33844999 vol min/aver 0.396 load imb.: force 6.6% pme mesh/force 1.171 Step Time 33845000 67690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20633e+03 2.35340e+04 1.69169e+04 1.67023e+02 2.82469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32330e+04 -2.66674e+03 -1.49029e+05 5.92213e+02 -1.36688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58772e+04 -8.08105e+04 9.91637e+05 3.07630e+02 3.01680e+02 Constr. rmsd 3.36265e-06 DD step 33849999 vol min/aver 0.355 load imb.: force 6.7% pme mesh/force 1.179 Step Time 33850000 67700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43326e+03 2.37362e+04 1.69172e+04 1.56605e+02 2.76060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32969e+04 -1.72063e+03 -1.49681e+05 5.78229e+02 -1.36117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51282e+04 -8.09883e+04 9.91655e+05 3.03506e+02 -1.38558e+02 Constr. rmsd 3.30287e-06 DD step 33854999 vol min/aver 0.336 load imb.: force 6.9% pme mesh/force 1.223 Step Time 33855000 67710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43206e+03 2.38858e+04 1.68778e+04 1.55091e+02 2.77370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31914e+04 -2.59440e+03 -1.48514e+05 5.79123e+02 -1.35596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50544e+04 -8.05417e+04 9.91841e+05 3.03100e+02 2.41636e+01 Constr. rmsd 3.25051e-06 DD step 33859999 vol min/aver 0.400 load imb.: force 7.5% pme mesh/force 1.183 Step Time 33860000 67720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24886e+03 2.37644e+04 1.68555e+04 1.61283e+02 2.81518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33443e+04 -2.38021e+03 -1.48836e+05 5.83195e+02 -1.36132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52601e+04 -8.08717e+04 9.91878e+05 3.04233e+02 -2.85145e+02 Constr. rmsd 3.33989e-06 DD step 33864999 vol min/aver 0.369 load imb.: force 7.4% pme mesh/force 1.234 Step Time 33865000 67730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46500e+03 2.38526e+04 1.68766e+04 1.62093e+02 2.86263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31143e+04 -2.44871e+03 -1.48908e+05 5.28629e+02 -1.35724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56023e+04 -8.01212e+04 9.92119e+05 3.06117e+02 2.58830e+00 Constr. rmsd 3.34419e-06 DD step 33869999 vol min/aver 0.398 load imb.: force 7.9% pme mesh/force 1.175 Step Time 33870000 67740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35011e+03 2.41403e+04 1.68524e+04 1.38906e+02 2.70230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34322e+04 -1.91385e+03 -1.48965e+05 5.31290e+02 -1.35595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48121e+04 -8.07833e+04 9.92453e+05 3.01766e+02 4.87747e+02 Constr. rmsd 3.18641e-06 DD step 33874999 vol min/aver 0.373 load imb.: force 4.6% pme mesh/force 1.210 Step Time 33875000 67750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45500e+03 2.42078e+04 1.67726e+04 1.89220e+02 2.79347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31365e+04 -2.52503e+03 -1.49337e+05 5.49055e+02 -1.36032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54708e+04 -8.05610e+04 9.92509e+05 3.05393e+02 -8.24037e+02 Constr. rmsd 3.22067e-06 DD step 33879999 vol min/aver 0.333 load imb.: force 5.0% pme mesh/force 1.227 Step Time 33880000 67760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35066e+03 2.38719e+04 1.67962e+04 1.84243e+02 2.85197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33922e+04 -2.43356e+03 -1.48573e+05 6.04175e+02 -1.35740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43337e+04 -8.14059e+04 9.92754e+05 2.99132e+02 -5.76701e+02 Constr. rmsd 3.28898e-06 DD step 33884999 vol min/aver 0.336 load imb.: force 4.0% pme mesh/force 1.247 Step Time 33885000 67770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36898e+03 2.37285e+04 1.67844e+04 1.33421e+02 2.85693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35321e+04 -2.45177e+03 -1.49200e+05 6.08496e+02 -1.36703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43759e+04 -8.23274e+04 9.92739e+05 2.99364e+02 5.36303e+01 Constr. rmsd 3.11505e-06 DD step 33889999 vol min/aver 0.334 load imb.: force 6.0% pme mesh/force 1.217 Step Time 33890000 67780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22260e+03 2.43241e+04 1.67812e+04 1.88732e+02 2.71978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32693e+04 -2.33959e+03 -1.48223e+05 5.54650e+02 -1.35041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49647e+04 -8.00759e+04 9.92964e+05 3.02606e+02 2.26210e+02 Constr. rmsd 3.13837e-06 DD step 33894999 vol min/aver 0.369 load imb.: force 8.1% pme mesh/force 1.192 Step Time 33895000 67790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40415e+03 2.42689e+04 1.67219e+04 1.99433e+02 2.80789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30236e+04 -2.29100e+03 -1.48597e+05 5.70123e+02 -1.34939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52310e+04 -7.97084e+04 9.93094e+05 3.04072e+02 -3.69550e+01 Constr. rmsd 3.27471e-06 DD step 33899999 vol min/aver 0.335 load imb.: force 5.3% pme mesh/force 1.206 Step Time 33900000 67800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28293e+03 2.45402e+04 1.67604e+04 1.56012e+02 2.62346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32487e+04 -1.95758e+03 -1.49158e+05 5.71181e+02 -1.35430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48627e+04 -8.05674e+04 9.93460e+05 3.02044e+02 1.79539e+02 Constr. rmsd 3.15864e-06 DD step 33904999 vol min/aver 0.346 load imb.: force 6.2% pme mesh/force 1.197 Step Time 33905000 67810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44848e+03 2.42064e+04 1.66606e+04 1.46476e+02 2.75289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32354e+04 -2.38038e+03 -1.49140e+05 5.54834e+02 -1.35987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47109e+04 -8.12756e+04 9.93563e+05 3.01209e+02 -5.00511e+02 Constr. rmsd 3.13785e-06 DD step 33909999 vol min/aver 0.355 load imb.: force 7.0% pme mesh/force 1.155 Step Time 33910000 67820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25719e+03 2.41861e+04 1.66659e+04 1.72910e+02 2.81139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32806e+04 -2.03339e+03 -1.48988e+05 5.68240e+02 -1.35641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49664e+04 -8.06741e+04 9.93791e+05 3.02616e+02 5.39802e+01 Constr. rmsd 3.19586e-06 DD step 33914999 vol min/aver 0.318 load imb.: force 8.1% pme mesh/force 1.166 Step Time 33915000 67830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26094e+03 2.38207e+04 1.67909e+04 1.71303e+02 2.78341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31789e+04 -1.45093e+03 -1.50467e+05 5.95211e+02 -1.36675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53907e+04 -8.12842e+04 9.93799e+05 3.04952e+02 3.62845e+02 Constr. rmsd 3.12884e-06 DD step 33919999 vol min/aver 0.311 load imb.: force 4.7% pme mesh/force 1.190 Step Time 33920000 67840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53834e+03 2.42480e+04 1.68276e+04 1.75538e+02 2.76129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31659e+04 -2.68060e+03 -1.47652e+05 5.66984e+02 -1.34381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50998e+04 -7.92808e+04 9.94042e+05 3.03350e+02 1.85766e+01 Constr. rmsd 3.33151e-06 DD step 33924999 vol min/aver 0.345 load imb.: force 6.4% pme mesh/force 1.192 Step Time 33925000 67850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32047e+03 2.35520e+04 1.68475e+04 1.70442e+02 2.85639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31704e+04 -2.65976e+03 -1.48839e+05 5.70061e+02 -1.36352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48170e+04 -8.15349e+04 9.94136e+05 3.01793e+02 -3.07325e+02 Constr. rmsd 3.13879e-06 DD step 33929999 vol min/aver 0.311 load imb.: force 7.0% pme mesh/force 1.220 Step Time 33930000 67860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23502e+03 2.43317e+04 1.68131e+04 1.75614e+02 2.79890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36052e+04 -1.71186e+03 -1.48549e+05 5.72927e+02 -1.34938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52825e+04 -7.96559e+04 9.94132e+05 3.04356e+02 6.99504e+01 Constr. rmsd 3.19936e-06 DD step 33934999 vol min/aver 0.335 load imb.: force 6.0% pme mesh/force 1.242 Step Time 33935000 67870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45101e+03 2.39611e+04 1.67968e+04 1.89003e+02 2.84014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31318e+04 -1.67395e+03 -1.48862e+05 5.81385e+02 -1.34849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53426e+04 -7.95060e+04 9.94329e+05 3.04687e+02 -6.19849e+01 Constr. rmsd 3.28070e-06 DD step 33939999 vol min/aver 0.317 load imb.: force 5.1% pme mesh/force 1.170 Step Time 33940000 67880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39519e+03 2.42363e+04 1.66648e+04 1.42468e+02 2.76416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33210e+04 -2.54567e+03 -1.48171e+05 6.54992e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56739e+04 -7.95058e+04 9.94832e+05 3.06511e+02 5.90199e+01 Constr. rmsd 3.17993e-06 DD step 33944999 vol min/aver 0.319 load imb.: force 7.8% pme mesh/force 1.229 Step Time 33945000 67890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35131e+03 2.42030e+04 1.67446e+04 1.87516e+02 2.77617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33151e+04 -2.49071e+03 -1.48592e+05 5.87341e+02 -1.35548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50095e+04 -8.05381e+04 9.94910e+05 3.02853e+02 2.48202e+02 Constr. rmsd 3.21554e-06 DD step 33949999 vol min/aver 0.340 load imb.: force 6.6% pme mesh/force 1.184 Step Time 33950000 67900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27908e+03 2.39406e+04 1.68106e+04 1.59447e+02 2.84984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33392e+04 -2.13372e+03 -1.49153e+05 6.02790e+02 -1.35984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49206e+04 -8.10631e+04 9.94865e+05 3.02363e+02 2.41159e+02 Constr. rmsd 3.11440e-06 DD step 33954999 vol min/aver 0.317 load imb.: force 7.3% pme mesh/force 1.204 Step Time 33955000 67910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35215e+03 2.43686e+04 1.66945e+04 1.80863e+02 2.90164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34126e+04 -2.32374e+03 -1.48722e+05 5.75935e+02 -1.35385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55056e+04 -7.98793e+04 9.95242e+05 3.05584e+02 5.01388e+01 Constr. rmsd 3.16995e-06 DD step 33959999 vol min/aver 0.319 load imb.: force 7.3% pme mesh/force 1.204 Step Time 33960000 67920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25912e+03 2.40964e+04 1.68929e+04 1.47521e+02 2.79450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31528e+04 -2.31908e+03 -1.48648e+05 6.04342e+02 -1.35325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39084e+04 -8.14165e+04 9.95192e+05 2.96790e+02 3.68516e+01 Constr. rmsd 3.14590e-06 DD step 33964999 vol min/aver 0.331 load imb.: force 4.6% pme mesh/force 1.227 Step Time 33965000 67930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42144e+03 2.39337e+04 1.67849e+04 1.74155e+02 2.78467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31005e+04 -1.86957e+03 -1.50074e+05 5.14988e+02 -1.36430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50336e+04 -8.13967e+04 9.95505e+05 3.02985e+02 2.52406e+02 Constr. rmsd 3.14704e-06 DD step 33969999 vol min/aver 0.314 load imb.: force 6.7% pme mesh/force 1.238 Step Time 33970000 67940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51721e+03 2.39822e+04 1.68372e+04 1.70973e+02 2.92229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34433e+04 -2.36385e+03 -1.48598e+05 5.62775e+02 -1.35413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49789e+04 -8.04336e+04 9.95583e+05 3.02685e+02 1.67845e+01 Constr. rmsd 3.19235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33974999 vol min/aver 0.293! load imb.: force 8.9% pme mesh/force 1.185 Step Time 33975000 67950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38124e+03 2.41794e+04 1.67162e+04 2.08268e+02 2.64303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33923e+04 -2.24265e+03 -1.49247e+05 5.89675e+02 -1.36164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47917e+04 -8.13727e+04 9.95604e+05 3.01654e+02 -4.49186e+02 Constr. rmsd 3.08538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 33979999 vol min/aver 0.306! load imb.: force 6.5% pme mesh/force 1.199 Step Time 33980000 67960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40819e+03 2.38640e+04 1.68374e+04 1.58110e+02 2.87867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28206e+04 -2.98556e+03 -1.47953e+05 5.71814e+02 -1.35041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48251e+04 -8.02155e+04 9.95634e+05 3.01838e+02 -5.99506e+02 Constr. rmsd 3.10362e-06 DD step 33984999 vol min/aver 0.355 load imb.: force 15.6% pme mesh/force 1.150 Step Time 33985000 67970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44496e+03 2.38272e+04 1.69579e+04 1.62545e+02 2.73532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33781e+04 -3.01696e+03 -1.47812e+05 5.68037e+02 -1.35511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55817e+04 -7.99289e+04 9.95888e+05 3.06003e+02 -8.50893e+02 Constr. rmsd 3.23828e-06 DD step 33989999 vol min/aver 0.448 load imb.: force 6.9% pme mesh/force 1.194 Step Time 33990000 67980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43480e+03 2.38811e+04 1.66908e+04 1.66803e+02 2.78071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30675e+04 -2.68151e+03 -1.48674e+05 5.58097e+02 -1.35911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48575e+04 -8.10532e+04 9.96140e+05 3.02016e+02 -5.67991e+01 Constr. rmsd 3.16850e-06 DD step 33994999 vol min/aver 0.414 load imb.: force 5.8% pme mesh/force 1.204 Step Time 33995000 67990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46397e+03 2.41114e+04 1.68041e+04 1.86165e+02 2.82979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32859e+04 -1.90465e+03 -1.48685e+05 5.96703e+02 -1.34884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48840e+04 -7.99995e+04 9.96309e+05 3.02162e+02 4.39270e+02 Constr. rmsd 3.22127e-06 DD step 33999999 vol min/aver 0.440 load imb.: force 5.9% pme mesh/force 1.238 Step Time 34000000 68000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30555e+03 2.38729e+04 1.65938e+04 1.90918e+02 2.76285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27745e+04 -2.58300e+03 -1.48577e+05 5.48785e+02 -1.35660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49895e+04 -8.06703e+04 9.96554e+05 3.02743e+02 -5.01764e+02 Constr. rmsd 3.27685e-06 DD step 34004999 vol min/aver 0.412 load imb.: force 6.8% pme mesh/force 1.221 Step Time 34005000 68010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34103e+03 2.40785e+04 1.68511e+04 1.57395e+02 2.94833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32102e+04 -2.15502e+03 -1.48594e+05 5.69686e+02 -1.35013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44461e+04 -8.05670e+04 9.96808e+05 2.99751e+02 3.90098e+02 Constr. rmsd 3.09612e-06 DD step 34009999 vol min/aver 0.531 load imb.: force 5.8% pme mesh/force 1.244 Step Time 34010000 68020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40124e+03 2.37400e+04 1.68646e+04 1.77268e+02 2.80020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36191e+04 -2.34835e+03 -1.48367e+05 5.53964e+02 -1.35797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50982e+04 -8.06992e+04 9.96761e+05 3.03341e+02 -2.38519e+01 Constr. rmsd 3.35858e-06 DD step 34014999 vol min/aver 0.430 load imb.: force 15.3% pme mesh/force 1.140 Step Time 34015000 68030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41155e+03 2.38159e+04 1.68212e+04 1.55715e+02 2.92788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32213e+04 -2.45839e+03 -1.48663e+05 5.52693e+02 -1.35658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47162e+04 -8.09418e+04 9.97062e+05 3.01238e+02 -1.18840e+01 Constr. rmsd 3.16151e-06 DD step 34019999 vol min/aver 0.334 load imb.: force 7.8% pme mesh/force 1.266 Step Time 34020000 68040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32489e+03 2.43462e+04 1.67162e+04 2.01268e+02 2.81739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33188e+04 -2.32790e+03 -1.48614e+05 5.82267e+02 -1.35272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53313e+04 -7.99410e+04 9.97090e+05 3.04625e+02 -1.16726e+02 Constr. rmsd 3.11463e-06 DD step 34024999 vol min/aver 0.356 load imb.: force 8.0% pme mesh/force 1.202 Step Time 34025000 68050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21257e+03 2.37882e+04 1.65795e+04 1.86761e+02 2.80128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30164e+04 -2.47845e+03 -1.49112e+05 5.78640e+02 -1.36460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43980e+04 -8.20620e+04 9.97450e+05 2.99486e+02 9.57092e+00 Constr. rmsd 3.13111e-06 DD step 34029999 vol min/aver 0.375 load imb.: force 8.2% pme mesh/force 1.212 Step Time 34030000 68060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45258e+03 2.37364e+04 1.68888e+04 1.64072e+02 2.72935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37502e+04 -2.00680e+03 -1.48664e+05 6.10633e+02 -1.35839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46674e+04 -8.11716e+04 9.97273e+05 3.00969e+02 -9.83039e+01 Constr. rmsd 3.14588e-06 DD step 34034999 vol min/aver 0.409 load imb.: force 7.0% pme mesh/force 1.251 Step Time 34035000 68070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43142e+03 2.38558e+04 1.69044e+04 1.29762e+02 2.78677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36596e+04 -2.69443e+03 -1.48511e+05 5.75062e+02 -1.36181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50313e+04 -8.11501e+04 9.97655e+05 3.02973e+02 1.35096e+02 Constr. rmsd 3.14269e-06 Writing checkpoint, step 34035700 at Wed Mar 8 01:57:19 2023 DD step 34039999 vol min/aver 0.382 load imb.: force 7.6% pme mesh/force 1.225 Step Time 34040000 68080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40456e+03 2.39691e+04 1.66556e+04 1.61360e+02 2.88509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36034e+04 -2.27116e+03 -1.48434e+05 5.40372e+02 -1.35693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55328e+04 -8.01600e+04 9.97782e+05 3.05734e+02 2.42827e+02 Constr. rmsd 3.30932e-06 DD step 34044999 vol min/aver 0.329 load imb.: force 5.9% pme mesh/force 1.231 Step Time 34045000 68090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25482e+03 2.40264e+04 1.70180e+04 1.73146e+02 2.77863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34583e+04 -2.60433e+03 -1.48211e+05 5.98627e+02 -1.35424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55119e+04 -7.99122e+04 9.97821e+05 3.05619e+02 -4.35915e+02 Constr. rmsd 3.28814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34049999 vol min/aver 0.305! load imb.: force 7.9% pme mesh/force 1.239 Step Time 34050000 68100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35007e+03 2.38689e+04 1.66663e+04 1.51742e+02 2.67982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33409e+04 -2.15395e+03 -1.49187e+05 5.78725e+02 -1.36386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45263e+04 -8.18601e+04 9.98164e+05 3.00193e+02 -2.66055e+02 Constr. rmsd 3.29012e-06 DD step 34054999 vol min/aver 0.316 load imb.: force 7.0% pme mesh/force 1.256 Step Time 34055000 68110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28608e+03 2.39088e+04 1.67265e+04 1.56561e+02 2.69807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35312e+04 -2.16892e+03 -1.48544e+05 5.61447e+02 -1.35907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48686e+04 -8.10382e+04 9.98172e+05 3.02077e+02 -2.47557e+02 Constr. rmsd 3.12904e-06 DD step 34059999 vol min/aver 0.326 load imb.: force 5.8% pme mesh/force 1.240 Step Time 34060000 68120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14414e+03 2.40131e+04 1.68638e+04 2.30347e+02 2.80455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36487e+04 -1.66765e+03 -1.49388e+05 5.46449e+02 -1.36102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50885e+04 -8.10138e+04 9.98199e+05 3.03288e+02 1.32041e+02 Constr. rmsd 3.26682e-06 DD step 34064999 vol min/aver 0.354 load imb.: force 6.5% pme mesh/force 1.209 Step Time 34065000 68130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37502e+03 2.41733e+04 1.68803e+04 1.73350e+02 2.77729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34288e+04 -2.65435e+03 -1.47708e+05 6.01918e+02 -1.34810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51519e+04 -7.96584e+04 9.98490e+05 3.03637e+02 2.41961e+01 Constr. rmsd 3.16313e-06 DD step 34069999 vol min/aver 0.384 load imb.: force 9.9% pme mesh/force 1.206 Step Time 34070000 68140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17976e+03 2.37123e+04 1.67383e+04 1.83657e+02 2.78467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33646e+04 -2.15200e+03 -1.49029e+05 5.62834e+02 -1.36384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58832e+04 -8.05007e+04 9.98662e+05 3.07663e+02 -8.66834e+01 Constr. rmsd 3.26742e-06 DD step 34074999 vol min/aver 0.324 load imb.: force 5.4% pme mesh/force 1.208 Step Time 34075000 68150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32506e+03 2.38841e+04 1.68591e+04 1.82358e+02 2.83573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31700e+04 -2.27628e+03 -1.48877e+05 5.54191e+02 -1.35683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54365e+04 -8.02465e+04 9.98643e+05 3.05203e+02 1.22810e+02 Constr. rmsd 3.20924e-06 DD step 34079999 vol min/aver 0.315 load imb.: force 9.8% pme mesh/force 1.209 Step Time 34080000 68160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21758e+03 2.38048e+04 1.67443e+04 1.67065e+02 2.84051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31376e+04 -2.83560e+03 -1.48219e+05 6.05273e+02 -1.35813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45548e+04 -8.12580e+04 9.98810e+05 3.00349e+02 -4.50314e+02 Constr. rmsd 3.23253e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34084999 vol min/aver 0.299! load imb.: force 7.7% pme mesh/force 1.194 Step Time 34085000 68170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39066e+03 2.38407e+04 1.68040e+04 1.41373e+02 2.89930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32723e+04 -2.19123e+03 -1.48847e+05 5.81424e+02 -1.35653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53483e+04 -8.03046e+04 9.99048e+05 3.04718e+02 8.09179e-01 Constr. rmsd 3.26482e-06 DD step 34089999 vol min/aver 0.302 load imb.: force 8.7% pme mesh/force 1.204 Step Time 34090000 68180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44353e+03 2.42208e+04 1.69494e+04 1.65970e+02 2.86125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33216e+04 -2.06912e+03 -1.49138e+05 5.89165e+02 -1.35299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52199e+04 -8.00789e+04 9.99324e+05 3.04011e+02 -1.49299e+02 Constr. rmsd 3.25289e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34094999 vol min/aver 0.310! load imb.: force 9.5% pme mesh/force 1.233 Step Time 34095000 68190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36773e+03 2.40364e+04 1.68960e+04 1.79860e+02 2.80901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31542e+04 -1.91736e+03 -1.49952e+05 5.53651e+02 -1.36181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48038e+04 -8.13769e+04 9.99497e+05 3.01720e+02 -4.44075e+01 Constr. rmsd 3.06594e-06 DD step 34099999 vol min/aver 0.306 load imb.: force 7.5% pme mesh/force 1.211 Step Time 34100000 68200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31740e+03 2.37330e+04 1.69889e+04 1.84811e+02 2.87537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31228e+04 -2.44900e+03 -1.48723e+05 5.63031e+02 -1.35632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52798e+04 -8.03525e+04 9.99531e+05 3.04341e+02 7.71765e+01 Constr. rmsd 3.24550e-06 DD step 34104999 vol min/aver 0.312 load imb.: force 6.0% pme mesh/force 1.224 Step Time 34105000 68210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38798e+03 2.45436e+04 1.69200e+04 1.51011e+02 2.73110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35689e+04 -2.81123e+03 -1.47698e+05 5.65519e+02 -1.34779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51337e+04 -7.96455e+04 9.99820e+05 3.03537e+02 -4.36696e+02 Constr. rmsd 3.25283e-06 DD step 34109999 vol min/aver 0.318 load imb.: force 6.5% pme mesh/force 1.205 Step Time 34110000 68220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33542e+03 2.36533e+04 1.68477e+04 1.65990e+02 2.83580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36353e+04 -1.92193e+03 -1.49675e+05 5.83693e+02 -1.36810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47994e+04 -8.20107e+04 9.99980e+05 3.01696e+02 2.69325e+02 Constr. rmsd 3.23406e-06 DD step 34114999 vol min/aver 0.319 load imb.: force 7.8% pme mesh/force 1.219 Step Time 34115000 68230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26382e+03 2.39980e+04 1.69240e+04 1.40582e+02 2.84626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32151e+04 -2.34458e+03 -1.48783e+05 6.16348e+02 -1.35554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53726e+04 -8.01810e+04 1.00016e+06 3.04852e+02 4.70894e+02 Constr. rmsd 3.13268e-06 DD step 34119999 vol min/aver 0.359 load imb.: force 7.2% pme mesh/force 1.188 Step Time 34120000 68240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30565e+03 2.44906e+04 1.70907e+04 1.99126e+02 2.87236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31839e+04 -2.82549e+03 -1.47722e+05 5.98523e+02 -1.34174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58389e+04 -7.83355e+04 1.00028e+06 3.07419e+02 3.16634e+02 Constr. rmsd 3.22946e-06 DD step 34124999 vol min/aver 0.349 load imb.: force 8.0% pme mesh/force 1.228 Step Time 34125000 68250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45464e+03 2.42347e+04 1.67295e+04 1.78163e+02 2.72371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29687e+04 -2.33092e+03 -1.48859e+05 5.69810e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49366e+04 -8.03311e+04 1.00026e+06 3.02452e+02 -3.46460e+02 Constr. rmsd 2.99099e-06 DD step 34129999 vol min/aver 0.336 load imb.: force 7.4% pme mesh/force 1.253 Step Time 34130000 68260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26141e+03 2.40999e+04 1.69367e+04 1.63515e+02 2.81905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31583e+04 -2.27360e+03 -1.49039e+05 5.67286e+02 -1.35623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54072e+04 -8.02157e+04 1.00053e+06 3.05042e+02 -5.23498e+01 Constr. rmsd 3.23277e-06 DD step 34134999 vol min/aver 0.332 load imb.: force 6.8% pme mesh/force 1.233 Step Time 34135000 68270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33837e+03 2.41148e+04 1.68211e+04 1.83131e+02 2.74200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34155e+04 -9.61162e+02 -1.49971e+05 5.89568e+02 -1.35559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53327e+04 -8.02264e+04 1.00055e+06 3.04632e+02 1.92598e+02 Constr. rmsd 3.22153e-06 DD step 34139999 vol min/aver 0.343 load imb.: force 7.3% pme mesh/force 1.237 Step Time 34140000 68280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38932e+03 2.38558e+04 1.67345e+04 1.41903e+02 2.78440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32279e+04 -2.47138e+03 -1.48810e+05 5.88447e+02 -1.36015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51324e+04 -8.08829e+04 1.00095e+06 3.03529e+02 -3.48148e+02 Constr. rmsd 3.42085e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34144999 vol min/aver 0.308! load imb.: force 6.5% pme mesh/force 1.228 Step Time 34145000 68290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18591e+03 2.40263e+04 1.69445e+04 1.53022e+02 2.75849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36043e+04 -2.24024e+03 -1.47889e+05 5.56000e+02 -1.35110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49754e+04 -8.01343e+04 1.00100e+06 3.02665e+02 1.24616e+02 Constr. rmsd 3.18130e-06 DD step 34149999 vol min/aver 0.340 load imb.: force 7.7% pme mesh/force 1.232 Step Time 34150000 68300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43120e+03 2.43654e+04 1.69207e+04 1.56518e+02 2.77824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37062e+04 -2.69630e+03 -1.47046e+05 5.88834e+02 -1.34208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55116e+04 -7.86962e+04 1.00107e+06 3.05617e+02 -1.63814e+02 Constr. rmsd 3.21207e-06 DD step 34154999 vol min/aver 0.364 load imb.: force 8.3% pme mesh/force 1.211 Step Time 34155000 68310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43140e+03 2.38604e+04 1.69815e+04 1.76312e+02 2.89935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33068e+04 -2.72787e+03 -1.48383e+05 5.81026e+02 -1.35488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48353e+04 -8.06522e+04 1.00135e+06 3.01894e+02 -9.98607e+01 Constr. rmsd 3.00221e-06 DD step 34159999 vol min/aver 0.336 load imb.: force 8.0% pme mesh/force 1.215 Step Time 34160000 68320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39426e+03 2.42906e+04 1.70167e+04 1.71814e+02 2.75506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33261e+04 -2.61123e+03 -1.48614e+05 5.81544e+02 -1.35342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46545e+04 -8.06874e+04 1.00163e+06 3.00898e+02 -5.27809e+02 Constr. rmsd 3.08690e-06 DD step 34164999 vol min/aver 0.388 load imb.: force 5.7% pme mesh/force 1.210 Step Time 34165000 68330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29032e+03 2.36552e+04 1.68670e+04 1.67214e+02 2.79539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33849e+04 -1.89536e+03 -1.49149e+05 5.71313e+02 -1.36083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52202e+04 -8.08630e+04 1.00163e+06 3.04013e+02 2.92385e+01 Constr. rmsd 3.11484e-06 DD step 34169999 vol min/aver 0.370 load imb.: force 5.2% pme mesh/force 1.201 Step Time 34170000 68340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39596e+03 2.41121e+04 1.66627e+04 1.88372e+02 2.78274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37205e+04 -1.78622e+03 -1.49012e+05 5.55526e+02 -1.35822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44821e+04 -8.13398e+04 1.00192e+06 2.99949e+02 4.60239e+02 Constr. rmsd 3.23505e-06 DD step 34174999 vol min/aver 0.378 load imb.: force 7.5% pme mesh/force 1.186 Step Time 34175000 68350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43634e+03 2.40128e+04 1.67625e+04 1.34783e+02 2.89099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32630e+04 -2.25624e+03 -1.48754e+05 5.44128e+02 -1.35491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51556e+04 -8.03359e+04 1.00191e+06 3.03657e+02 1.48608e+02 Constr. rmsd 3.33595e-06 DD step 34179999 vol min/aver 0.373 load imb.: force 6.4% pme mesh/force 1.248 Step Time 34180000 68360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20147e+03 2.39130e+04 1.71386e+04 1.67254e+02 2.85326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34592e+04 -2.78680e+03 -1.48406e+05 6.01744e+02 -1.35777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52903e+04 -8.04863e+04 1.00194e+06 3.04399e+02 7.14434e+00 Constr. rmsd 3.16307e-06 DD step 34184999 vol min/aver 0.402 load imb.: force 5.4% pme mesh/force 1.234 Step Time 34185000 68370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42210e+03 2.37011e+04 1.70151e+04 1.65276e+02 2.86800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33601e+04 -2.72732e+03 -1.48008e+05 5.66915e+02 -1.35357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49048e+04 -8.04517e+04 1.00225e+06 3.02276e+02 1.12674e+01 Constr. rmsd 3.17314e-06 DD step 34189999 vol min/aver 0.371 load imb.: force 7.3% pme mesh/force 1.172 Step Time 34190000 68380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36608e+03 2.42827e+04 1.69453e+04 1.71357e+02 2.84307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36067e+04 -2.41415e+03 -1.48770e+05 5.70042e+02 -1.35612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58766e+04 -7.97359e+04 1.00258e+06 3.07626e+02 2.00738e+02 Constr. rmsd 3.22359e-06 DD step 34194999 vol min/aver 0.365 load imb.: force 5.5% pme mesh/force 1.203 Step Time 34195000 68390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39573e+03 2.41441e+04 1.68928e+04 1.51555e+02 2.77665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34366e+04 -2.14751e+03 -1.48953e+05 5.51505e+02 -1.35625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49258e+04 -8.06990e+04 1.00252e+06 3.02392e+02 -2.74699e+02 Constr. rmsd 3.19553e-06 DD step 34199999 vol min/aver 0.366 load imb.: force 7.2% pme mesh/force 1.211 Step Time 34200000 68400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48477e+03 2.40671e+04 1.68457e+04 1.42911e+02 2.76005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33189e+04 -1.35279e+03 -1.49913e+05 5.52251e+02 -1.35732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52624e+04 -8.04699e+04 1.00275e+06 3.04245e+02 -6.50476e+01 Constr. rmsd 3.07542e-06 DD step 34204999 vol min/aver 0.412 load imb.: force 8.5% pme mesh/force 1.234 Step Time 34205000 68410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37100e+03 2.39476e+04 1.67906e+04 1.78946e+02 2.87667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31039e+04 -2.19229e+03 -1.48632e+05 5.71526e+02 -1.35191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49404e+04 -8.02509e+04 1.00280e+06 3.02473e+02 -7.13220e+01 Constr. rmsd 3.23297e-06 DD step 34209999 vol min/aver 0.416 load imb.: force 10.2% pme mesh/force 1.239 Step Time 34210000 68420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27010e+03 2.37808e+04 1.68964e+04 1.61349e+02 2.89509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32143e+04 -2.11860e+03 -1.49727e+05 6.04378e+02 -1.36452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45210e+04 -8.19308e+04 1.00323e+06 3.00163e+02 4.17256e+02 Constr. rmsd 3.10629e-06 DD step 34214999 vol min/aver 0.417 load imb.: force 6.0% pme mesh/force 1.233 Step Time 34215000 68430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23399e+03 2.41223e+04 1.69244e+04 1.48745e+02 2.75844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32614e+04 -2.56083e+03 -1.48474e+05 5.51052e+02 -1.35558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46452e+04 -8.09123e+04 1.00303e+06 3.00847e+02 -2.46742e+02 Constr. rmsd 3.23326e-06 DD step 34219999 vol min/aver 0.362 load imb.: force 8.3% pme mesh/force 1.231 Step Time 34220000 68440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53316e+03 2.41977e+04 1.68171e+04 1.92949e+02 2.80084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31631e+04 -2.70502e+03 -1.47890e+05 6.25447e+02 -1.34591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57796e+04 -7.88110e+04 1.00332e+06 3.07093e+02 -4.50998e+02 Constr. rmsd 3.12400e-06 DD step 34224999 vol min/aver 0.356 load imb.: force 6.1% pme mesh/force 1.209 Step Time 34225000 68450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33345e+03 2.38833e+04 1.66912e+04 1.51493e+02 2.89785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33364e+04 -2.14001e+03 -1.49708e+05 5.86761e+02 -1.36640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47051e+04 -8.19353e+04 1.00366e+06 3.01177e+02 -5.39293e+01 Constr. rmsd 3.10150e-06 DD step 34229999 vol min/aver 0.317 load imb.: force 7.4% pme mesh/force 1.259 Step Time 34230000 68460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41549e+03 2.36788e+04 1.67184e+04 1.36578e+02 2.84277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36501e+04 -2.28576e+03 -1.48576e+05 5.70386e+02 -1.36150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51231e+04 -8.10265e+04 1.00378e+06 3.03478e+02 -1.68529e+02 Constr. rmsd 3.12717e-06 DD step 34234999 vol min/aver 0.333 load imb.: force 6.7% pme mesh/force 1.224 Step Time 34235000 68470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31479e+03 2.38708e+04 1.68667e+04 1.69867e+02 2.85178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35813e+04 -2.52239e+03 -1.48299e+05 5.74955e+02 -1.35753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53641e+04 -8.03892e+04 1.00383e+06 3.04805e+02 -3.52525e+02 Constr. rmsd 3.06558e-06 DD step 34239999 vol min/aver 0.356 load imb.: force 5.7% pme mesh/force 1.217 Step Time 34240000 68480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45289e+03 2.42084e+04 1.68245e+04 1.95153e+02 2.69038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37010e+04 -3.08175e+03 -1.47653e+05 5.69368e+02 -1.35495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47308e+04 -8.07640e+04 1.00409e+06 3.01318e+02 -5.86954e+02 Constr. rmsd 3.30518e-06 DD step 34244999 vol min/aver 0.361 load imb.: force 6.6% pme mesh/force 1.212 Step Time 34245000 68490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35423e+03 2.37191e+04 1.67394e+04 1.58735e+02 2.91278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35757e+04 -2.46615e+03 -1.48473e+05 5.62128e+02 -1.36068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50286e+04 -8.10396e+04 1.00431e+06 3.02958e+02 1.61060e+02 Constr. rmsd 3.13181e-06 DD step 34249999 vol min/aver 0.330 load imb.: force 7.1% pme mesh/force 1.225 Step Time 34250000 68500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34967e+03 2.39102e+04 1.68524e+04 1.37610e+02 2.76556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36940e+04 -2.54330e+03 -1.48486e+05 5.90901e+02 -1.36117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43776e+04 -8.17396e+04 1.00422e+06 2.99374e+02 1.11731e+01 Constr. rmsd 3.20667e-06 DD step 34254999 vol min/aver 0.309 load imb.: force 11.8% pme mesh/force 1.240 Step Time 34255000 68510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24632e+03 2.38661e+04 1.68502e+04 1.26475e+02 2.79185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37287e+04 -2.00835e+03 -1.47849e+05 5.88721e+02 -1.35117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47366e+04 -8.03800e+04 1.00436e+06 3.01351e+02 2.31236e+02 Constr. rmsd 3.28072e-06 DD step 34259999 vol min/aver 0.319 load imb.: force 8.0% pme mesh/force 1.208 Step Time 34260000 68520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26845e+03 2.42102e+04 1.68319e+04 1.53443e+02 2.84870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36622e+04 -2.52791e+03 -1.48687e+05 5.40383e+02 -1.36024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47882e+04 -8.12357e+04 1.00473e+06 3.01634e+02 1.56690e+02 Constr. rmsd 3.05449e-06 DD step 34264999 vol min/aver 0.354 load imb.: force 5.4% pme mesh/force 1.171 Step Time 34265000 68530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41949e+03 2.38800e+04 1.68232e+04 1.83466e+02 2.80243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34041e+04 -2.20584e+03 -1.48304e+05 5.66435e+02 -1.35239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49398e+04 -8.02995e+04 1.00474e+06 3.02469e+02 -1.14077e+02 Constr. rmsd 3.28499e-06 DD step 34269999 vol min/aver 0.324 load imb.: force 4.0% pme mesh/force 1.237 Step Time 34270000 68540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43054e+03 2.41252e+04 1.69156e+04 1.58449e+02 2.79182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35863e+04 -2.24060e+03 -1.48579e+05 6.12027e+02 -1.35372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50833e+04 -8.02888e+04 1.00502e+06 3.03259e+02 -1.27686e+02 Constr. rmsd 3.20843e-06 DD step 34274999 vol min/aver 0.334 load imb.: force 10.9% pme mesh/force 1.214 Step Time 34275000 68550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58125e+03 2.42920e+04 1.68587e+04 1.71786e+02 2.74272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34285e+04 -2.89089e+03 -1.47875e+05 5.84640e+02 -1.34963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53361e+04 -7.96268e+04 1.00531e+06 3.04651e+02 -1.18493e+02 Constr. rmsd 3.15599e-06 DD step 34279999 vol min/aver 0.339 load imb.: force 7.7% pme mesh/force 1.258 Step Time 34280000 68560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42531e+03 2.40464e+04 1.69029e+04 1.73120e+02 2.91208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35891e+04 -2.10840e+03 -1.48184e+05 6.09659e+02 -1.34812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46709e+04 -8.01408e+04 1.00552e+06 3.00989e+02 6.65713e+02 Constr. rmsd 3.06917e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34284999 vol min/aver 0.298! load imb.: force 7.8% pme mesh/force 1.192 Step Time 34285000 68570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29680e+03 2.41102e+04 1.69150e+04 1.64532e+02 2.79355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36510e+04 -1.91253e+03 -1.48859e+05 6.10026e+02 -1.35533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54896e+04 -8.00429e+04 1.00542e+06 3.05496e+02 4.91397e+01 Constr. rmsd 3.15920e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34289999 vol min/aver 0.297! load imb.: force 9.4% pme mesh/force 1.232 Step Time 34290000 68580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28429e+03 2.42272e+04 1.70437e+04 1.73311e+02 2.87985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35366e+04 -3.49045e+03 -1.47003e+05 5.90292e+02 -1.34831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51017e+04 -7.97293e+04 1.00558e+06 3.03361e+02 3.03348e+02 Constr. rmsd 3.16679e-06 DD step 34294999 vol min/aver 0.358 load imb.: force 6.2% pme mesh/force 1.263 Step Time 34295000 68590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28529e+03 2.36706e+04 1.67735e+04 1.55310e+02 2.75541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37373e+04 -2.13918e+03 -1.48910e+05 5.77216e+02 -1.36570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47511e+04 -8.18184e+04 1.00584e+06 3.01430e+02 3.03450e+02 Constr. rmsd 3.06062e-06 DD step 34299999 vol min/aver 0.385 load imb.: force 7.6% pme mesh/force 1.233 Step Time 34300000 68600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34204e+03 2.41543e+04 1.68704e+04 1.52618e+02 2.83374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35765e+04 -2.16021e+03 -1.48578e+05 5.43961e+02 -1.35418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50893e+04 -8.03287e+04 1.00615e+06 3.03292e+02 2.60111e+02 Constr. rmsd 3.13996e-06 DD step 34304999 vol min/aver 0.420 load imb.: force 7.2% pme mesh/force 1.215 Step Time 34305000 68610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34451e+03 2.38813e+04 1.69213e+04 1.75800e+02 2.81886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38945e+04 -2.60544e+03 -1.47847e+05 5.69697e+02 -1.35635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52728e+04 -8.03622e+04 1.00583e+06 3.04302e+02 -9.93774e+01 Constr. rmsd 3.30122e-06 DD step 34309999 vol min/aver 0.344 load imb.: force 5.3% pme mesh/force 1.226 Step Time 34310000 68620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49847e+03 2.42032e+04 1.70292e+04 1.89083e+02 2.78611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38889e+04 -2.37592e+03 -1.48369e+05 5.67461e+02 -1.35360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56493e+04 -7.97108e+04 1.00640e+06 3.06375e+02 -1.19103e+02 Constr. rmsd 3.20554e-06 DD step 34314999 vol min/aver 0.357 load imb.: force 8.2% pme mesh/force 1.185 Step Time 34315000 68630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25572e+03 2.44786e+04 1.69748e+04 1.20859e+02 2.84455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39879e+04 -2.54065e+03 -1.47064e+05 6.14203e+02 -1.34304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51627e+04 -7.91414e+04 1.00636e+06 3.03696e+02 2.99775e+02 Constr. rmsd 3.28067e-06 DD step 34319999 vol min/aver 0.394 load imb.: force 5.3% pme mesh/force 1.205 Step Time 34320000 68640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32005e+03 2.40022e+04 1.68059e+04 1.57459e+02 2.83057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33412e+04 -2.15481e+03 -1.48549e+05 5.67055e+02 -1.35361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46836e+04 -8.06778e+04 1.00670e+06 3.01058e+02 1.01865e+02 Constr. rmsd 3.12972e-06 DD step 34324999 vol min/aver 0.400 load imb.: force 10.1% pme mesh/force 1.240 Step Time 34325000 68650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33405e+03 2.38948e+04 1.68505e+04 1.37139e+02 2.87214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34518e+04 -2.58237e+03 -1.47729e+05 6.25643e+02 -1.35049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51527e+04 -7.98966e+04 1.00650e+06 3.03641e+02 1.22530e+02 Constr. rmsd 3.12390e-06 DD step 34329999 vol min/aver 0.397 load imb.: force 7.3% pme mesh/force 1.198 Step Time 34330000 68660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38887e+03 2.37527e+04 1.68700e+04 1.63427e+02 2.79408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33558e+04 -2.33262e+03 -1.48915e+05 6.31757e+02 -1.36002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54690e+04 -8.05334e+04 1.00681e+06 3.05382e+02 -7.81340e+02 Constr. rmsd 3.16059e-06 DD step 34334999 vol min/aver 0.407 load imb.: force 5.6% pme mesh/force 1.214 Step Time 34335000 68670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43116e+03 2.41493e+04 1.70075e+04 1.38543e+02 2.80445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36633e+04 -2.07145e+03 -1.48218e+05 6.04135e+02 -1.34818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53089e+04 -7.95088e+04 1.00701e+06 3.04501e+02 1.58112e+02 Constr. rmsd 3.16096e-06 DD step 34339999 vol min/aver 0.357 load imb.: force 7.9% pme mesh/force 1.228 Step Time 34340000 68680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50077e+03 2.42320e+04 1.68308e+04 1.42373e+02 2.86083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35112e+04 -2.71677e+03 -1.47690e+05 5.96737e+02 -1.34755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59473e+04 -7.88072e+04 1.00720e+06 3.08016e+02 -1.92234e+02 Constr. rmsd 3.24846e-06 DD step 34344999 vol min/aver 0.373 load imb.: force 7.8% pme mesh/force 1.239 Step Time 34345000 68690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38203e+03 2.40761e+04 1.71757e+04 1.72108e+02 2.83091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33147e+04 -2.79572e+03 -1.46935e+05 5.83809e+02 -1.33824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52228e+04 -7.86016e+04 1.00722e+06 3.04027e+02 -5.90047e+02 Constr. rmsd 3.18533e-06 DD step 34349999 vol min/aver 0.372 load imb.: force 7.2% pme mesh/force 1.242 Step Time 34350000 68700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22265e+03 2.38302e+04 1.67019e+04 1.65098e+02 2.73445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34780e+04 -2.74290e+03 -1.48598e+05 6.21879e+02 -1.36543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62207e+04 -8.03221e+04 1.00761e+06 3.09521e+02 -2.25823e+02 Constr. rmsd 3.35650e-06 DD step 34354999 vol min/aver 0.364 load imb.: force 7.2% pme mesh/force 1.226 Step Time 34355000 68710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30226e+03 2.39392e+04 1.68247e+04 1.52424e+02 2.94264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30338e+04 -2.19423e+03 -1.48865e+05 5.94801e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49858e+04 -8.03509e+04 1.00783e+06 3.02722e+02 2.68836e+02 Constr. rmsd 3.22945e-06 DD step 34359999 vol min/aver 0.332 load imb.: force 8.7% pme mesh/force 1.195 Step Time 34360000 68720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47583e+03 2.40670e+04 1.69106e+04 1.72922e+02 2.77177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30869e+04 -2.57426e+03 -1.48468e+05 5.98296e+02 -1.35133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48516e+04 -8.02814e+04 1.00804e+06 3.01984e+02 -9.06929e+01 Constr. rmsd 3.30579e-06 DD step 34364999 vol min/aver 0.427 load imb.: force 5.0% pme mesh/force 1.226 Step Time 34365000 68730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28292e+03 2.36522e+04 1.68606e+04 1.63645e+02 2.68701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32855e+04 -2.58636e+03 -1.49213e+05 5.74976e+02 -1.36863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51195e+04 -8.17440e+04 1.00819e+06 3.03458e+02 -1.69302e+02 Constr. rmsd 3.03140e-06 DD step 34369999 vol min/aver 0.340 load imb.: force 5.4% pme mesh/force 1.224 Step Time 34370000 68740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29070e+03 2.37053e+04 1.67917e+04 2.09478e+02 2.67185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33974e+04 -2.88751e+03 -1.48291e+05 6.01273e+02 -1.36305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50266e+04 -8.12788e+04 1.00833e+06 3.02947e+02 7.83014e+01 Constr. rmsd 3.27876e-06 DD step 34374999 vol min/aver 0.341 load imb.: force 8.2% pme mesh/force 1.241 Step Time 34375000 68750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48843e+03 2.43010e+04 1.66456e+04 1.90392e+02 2.88174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35228e+04 -2.71839e+03 -1.47866e+05 5.80280e+02 -1.35020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51142e+04 -7.99056e+04 1.00841e+06 3.03429e+02 2.52585e+02 Constr. rmsd 3.17455e-06 DD step 34379999 vol min/aver 0.368 load imb.: force 6.9% pme mesh/force 1.235 Step Time 34380000 68760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48548e+03 2.39305e+04 1.66949e+04 1.35643e+02 2.69612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30987e+04 -2.08975e+03 -1.48572e+05 5.52379e+02 -1.35265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56542e+04 -7.96112e+04 1.00841e+06 3.06402e+02 -1.49765e+02 Constr. rmsd 3.28529e-06 DD step 34384999 vol min/aver 0.323 load imb.: force 5.4% pme mesh/force 1.254 Step Time 34385000 68770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12835e+03 2.38322e+04 1.69133e+04 1.71067e+02 2.76733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29837e+04 -2.46981e+03 -1.49523e+05 5.82319e+02 -1.36582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50424e+04 -8.15394e+04 1.00849e+06 3.03034e+02 -3.07013e+02 Constr. rmsd 3.12108e-06 DD step 34389999 vol min/aver 0.400 load imb.: force 5.5% pme mesh/force 1.234 Step Time 34390000 68780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29129e+03 2.42831e+04 1.68532e+04 1.50958e+02 2.85233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31789e+04 -2.11338e+03 -1.49269e+05 5.83196e+02 -1.35547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49833e+04 -8.05640e+04 1.00874e+06 3.02708e+02 1.54554e+02 Constr. rmsd 3.24318e-06 DD step 34394999 vol min/aver 0.329 load imb.: force 6.3% pme mesh/force 1.225 Step Time 34395000 68790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32899e+03 2.40639e+04 1.68160e+04 1.36375e+02 2.81103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29793e+04 -2.25476e+03 -1.48340e+05 5.76430e+02 -1.34842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60012e+04 -7.88404e+04 1.00897e+06 3.08312e+02 4.11605e+02 Constr. rmsd 3.33270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34399999 vol min/aver 0.305! load imb.: force 6.0% pme mesh/force 1.232 Step Time 34400000 68800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31673e+03 2.36662e+04 1.66896e+04 1.94706e+02 2.81326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28995e+04 -1.21050e+03 -1.50882e+05 5.77048e+02 -1.36735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49383e+04 -8.17963e+04 1.00911e+06 3.02461e+02 -2.02637e+00 Constr. rmsd 3.11073e-06 DD step 34404999 vol min/aver 0.310 load imb.: force 6.1% pme mesh/force 1.233 Step Time 34405000 68810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26960e+03 2.40994e+04 1.66176e+04 1.52684e+02 2.83658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28398e+04 -1.80322e+03 -1.50494e+05 5.63157e+02 -1.36598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49192e+04 -8.16787e+04 1.00961e+06 3.02356e+02 5.44632e+02 Constr. rmsd 3.08164e-06 DD step 34409999 vol min/aver 0.318 load imb.: force 7.3% pme mesh/force 1.216 Step Time 34410000 68820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44367e+03 2.37133e+04 1.69558e+04 1.78397e+02 2.88300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29148e+04 -2.47156e+03 -1.49213e+05 5.61878e+02 -1.35864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42624e+04 -8.16012e+04 1.00955e+06 2.98739e+02 -1.65645e+02 Constr. rmsd 3.17863e-06 DD step 34414999 vol min/aver 0.327 load imb.: force 6.2% pme mesh/force 1.242 Step Time 34415000 68830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46844e+03 2.43875e+04 1.65863e+04 1.77768e+02 2.79539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27627e+04 -2.46084e+03 -1.48540e+05 6.12529e+02 -1.34735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49216e+04 -7.98138e+04 1.00951e+06 3.02369e+02 -3.41711e+02 Constr. rmsd 3.19595e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34419999 vol min/aver 0.288! load imb.: force 7.7% pme mesh/force 1.202 Step Time 34420000 68840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24295e+03 2.40164e+04 1.66380e+04 1.36791e+02 2.80878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29141e+04 -2.05961e+03 -1.49681e+05 6.12113e+02 -1.36200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51608e+04 -8.10392e+04 1.00965e+06 3.03686e+02 1.14254e+02 Constr. rmsd 3.18772e-06 DD step 34424999 vol min/aver 0.335 load imb.: force 5.5% pme mesh/force 1.210 Step Time 34425000 68850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35288e+03 2.38574e+04 1.66914e+04 1.62231e+02 2.77943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27364e+04 -1.86283e+03 -1.49408e+05 5.55184e+02 -1.35609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56221e+04 -7.99871e+04 1.00985e+06 3.06225e+02 1.80495e+02 Constr. rmsd 3.44019e-06 DD step 34429999 vol min/aver 0.372 load imb.: force 6.6% pme mesh/force 1.228 Step Time 34430000 68860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38583e+03 2.37750e+04 1.68215e+04 1.52656e+02 2.84081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31194e+04 -2.66708e+03 -1.48493e+05 5.88636e+02 -1.35715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49577e+04 -8.07575e+04 1.00995e+06 3.02568e+02 -1.30605e+02 Constr. rmsd 3.13862e-06 DD step 34434999 vol min/aver 0.320 load imb.: force 7.6% pme mesh/force 1.198 Step Time 34435000 68870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50547e+03 2.40211e+04 1.68208e+04 1.82770e+02 2.75467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32654e+04 -3.05838e+03 -1.48213e+05 5.88566e+02 -1.35663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58380e+04 -7.98254e+04 1.01023e+06 3.07414e+02 -4.05158e+02 Constr. rmsd 3.25942e-06 DD step 34439999 vol min/aver 0.327 load imb.: force 6.0% pme mesh/force 1.195 Step Time 34440000 68880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28651e+03 2.42653e+04 1.68232e+04 1.63284e+02 2.83729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34208e+04 -2.63044e+03 -1.48466e+05 5.82054e+02 -1.35559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49060e+04 -8.06534e+04 1.01036e+06 3.02283e+02 -7.78445e+01 Constr. rmsd 3.05519e-06 DD step 34444999 vol min/aver 0.325 load imb.: force 9.3% pme mesh/force 1.210 Step Time 34445000 68890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36784e+03 2.43608e+04 1.68272e+04 1.72417e+02 2.66607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34397e+04 -2.20897e+03 -1.48577e+05 6.36642e+02 -1.35194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56052e+04 -7.95892e+04 1.01039e+06 3.06132e+02 3.70345e+01 Constr. rmsd 3.24535e-06 DD step 34449999 vol min/aver 0.359 load imb.: force 9.8% pme mesh/force 1.185 Step Time 34450000 68900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45686e+03 2.37679e+04 1.66669e+04 1.73959e+02 2.80700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31296e+04 -2.14110e+03 -1.48845e+05 5.75650e+02 -1.35667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55533e+04 -8.01137e+04 1.01078e+06 3.05847e+02 1.87702e+02 Constr. rmsd 3.29275e-06 DD step 34454999 vol min/aver 0.334 load imb.: force 8.9% pme mesh/force 1.156 Step Time 34455000 68910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42305e+03 2.42506e+04 1.67001e+04 1.94557e+02 2.74648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32876e+04 -2.22196e+03 -1.48713e+05 5.68641e+02 -1.35339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47776e+04 -8.05615e+04 1.01087e+06 3.01576e+02 -4.83470e-01 Constr. rmsd 3.10527e-06 DD step 34459999 vol min/aver 0.347 load imb.: force 13.1% pme mesh/force 1.198 Step Time 34460000 68920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44861e+03 2.43203e+04 1.68822e+04 1.72191e+02 2.74057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30414e+04 -2.26225e+03 -1.48772e+05 5.70808e+02 -1.34941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51345e+04 -7.98062e+04 1.01104e+06 3.03541e+02 -1.96336e+02 Constr. rmsd 3.13129e-06 DD step 34464999 vol min/aver 0.336 load imb.: force 5.5% pme mesh/force 1.236 Step Time 34465000 68930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33418e+03 2.41835e+04 1.68264e+04 1.51906e+02 2.87533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29638e+04 -2.14076e+03 -1.49192e+05 6.12539e+02 -1.35313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47664e+04 -8.05465e+04 1.01097e+06 3.01514e+02 3.16590e+02 Constr. rmsd 3.23240e-06 DD step 34469999 vol min/aver 0.339 load imb.: force 6.6% pme mesh/force 1.210 Step Time 34470000 68940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33744e+03 2.39608e+04 1.68611e+04 1.60176e+02 2.89209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30565e+04 -2.41602e+03 -1.48369e+05 6.04755e+02 -1.35026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45015e+04 -8.05242e+04 1.01103e+06 3.00056e+02 -2.46784e+01 Constr. rmsd 3.30503e-06 DD step 34474999 vol min/aver 0.368 load imb.: force 5.1% pme mesh/force 1.214 Step Time 34475000 68950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44084e+03 2.42714e+04 1.69304e+04 1.73756e+02 2.68568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31561e+04 -2.41162e+03 -1.48817e+05 5.78509e+02 -1.35304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45538e+04 -8.07500e+04 1.01119e+06 3.00344e+02 -6.83521e+02 Constr. rmsd 3.15740e-06 DD step 34479999 vol min/aver 0.375 load imb.: force 5.6% pme mesh/force 1.215 Step Time 34480000 68960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33215e+03 2.40473e+04 1.69740e+04 1.74192e+02 2.86387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31377e+04 -2.74466e+03 -1.48076e+05 5.81945e+02 -1.34985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62580e+04 -7.87272e+04 1.01162e+06 3.09726e+02 5.87445e+01 Constr. rmsd 3.32499e-06 DD step 34484999 vol min/aver 0.371 load imb.: force 6.2% pme mesh/force 1.236 Step Time 34485000 68970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37205e+03 2.36609e+04 1.67131e+04 1.82111e+02 2.77492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29586e+04 -1.76988e+03 -1.49711e+05 5.84268e+02 -1.36152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45510e+04 -8.16015e+04 1.01176e+06 3.00329e+02 -7.20551e+00 Constr. rmsd 3.22423e-06 DD step 34489999 vol min/aver 0.362 load imb.: force 9.0% pme mesh/force 1.217 Step Time 34490000 68980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11680e+03 2.43889e+04 1.69424e+04 1.72168e+02 2.73266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36010e+04 -2.34037e+03 -1.48272e+05 5.60349e+02 -1.35300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45700e+04 -8.07299e+04 1.01197e+06 3.00433e+02 4.25814e+02 Constr. rmsd 3.07423e-06 DD step 34494999 vol min/aver 0.449 load imb.: force 7.3% pme mesh/force 1.243 Step Time 34495000 68990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32559e+03 2.39385e+04 1.68226e+04 1.74168e+02 2.77611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33476e+04 -2.86127e+03 -1.47781e+05 5.81419e+02 -1.35372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49286e+04 -8.04430e+04 1.01211e+06 3.02408e+02 1.92602e+02 Constr. rmsd 3.20225e-06 DD step 34499999 vol min/aver 0.412 load imb.: force 5.5% pme mesh/force 1.210 Step Time 34500000 69000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.06871e+03 2.42155e+04 1.68493e+04 2.04956e+02 2.77084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34166e+04 -2.59838e+03 -1.48447e+05 6.24454e+02 -1.35729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49250e+04 -8.08038e+04 1.01235e+06 3.02387e+02 2.34171e+02 Constr. rmsd 3.15736e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34504999 vol min/aver 0.385! load imb.: force 8.6% pme mesh/force 1.168 Step Time 34505000 69010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26058e+03 2.39209e+04 1.68862e+04 1.71695e+02 2.83780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34428e+04 -2.47936e+03 -1.49119e+05 5.87246e+02 -1.36377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48374e+04 -8.15397e+04 1.01266e+06 3.01905e+02 -1.25508e+02 Constr. rmsd 3.05197e-06 DD step 34509999 vol min/aver 0.397 load imb.: force 6.1% pme mesh/force 1.217 Step Time 34510000 69020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25043e+03 2.39000e+04 1.66925e+04 1.79855e+02 2.83874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29360e+04 -2.23595e+03 -1.49311e+05 5.93686e+02 -1.36027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46505e+04 -8.13769e+04 1.01271e+06 3.00877e+02 1.23229e+02 Constr. rmsd 3.19745e-06 DD step 34514999 vol min/aver 0.349 load imb.: force 22.0% pme mesh/force 1.140 Step Time 34515000 69030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34209e+03 2.44301e+04 1.66503e+04 1.97345e+02 2.80677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32647e+04 -2.62775e+03 -1.48944e+05 5.47332e+02 -1.35863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53849e+04 -8.04781e+04 1.01275e+06 3.04920e+02 -3.72376e+02 Constr. rmsd 3.33376e-06 DD step 34519999 vol min/aver 0.389 load imb.: force 7.6% pme mesh/force 1.162 Step Time 34520000 69040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48991e+03 2.41329e+04 1.69128e+04 1.72835e+02 2.79579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32354e+04 -2.01932e+03 -1.48706e+05 6.19581e+02 -1.34837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50981e+04 -7.97388e+04 1.01269e+06 3.03340e+02 -7.44787e+00 Constr. rmsd 3.29505e-06 DD step 34524999 vol min/aver 0.397 load imb.: force 7.6% pme mesh/force 1.193 Step Time 34525000 69050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40365e+03 2.38388e+04 1.67881e+04 1.76381e+02 2.89010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26600e+04 -1.97401e+03 -1.50239e+05 5.67760e+02 -1.36208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56011e+04 -8.06069e+04 1.01302e+06 3.06110e+02 -5.38440e+02 Constr. rmsd 3.19066e-06 DD step 34529999 vol min/aver 0.355 load imb.: force 8.9% pme mesh/force 1.226 Step Time 34530000 69060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31599e+03 2.41582e+04 1.68076e+04 1.78797e+02 2.76819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35977e+04 -2.58305e+03 -1.48260e+05 5.83500e+02 -1.35628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49093e+04 -8.07189e+04 1.01309e+06 3.02301e+02 -1.00508e+02 Constr. rmsd 3.06977e-06 DD step 34534999 vol min/aver 0.325 load imb.: force 8.9% pme mesh/force 1.212 Step Time 34535000 69070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22465e+03 2.44565e+04 1.66894e+04 1.75384e+02 2.89842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32923e+04 -2.68323e+03 -1.48359e+05 5.74656e+02 -1.35316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46567e+04 -8.06588e+04 1.01330e+06 3.00911e+02 1.46405e+02 Constr. rmsd 3.05534e-06 DD step 34539999 vol min/aver 0.343 load imb.: force 7.4% pme mesh/force 1.231 Step Time 34540000 69080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51659e+03 2.40804e+04 1.67924e+04 1.67023e+02 2.74679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34222e+04 -2.26842e+03 -1.49935e+05 5.87151e+02 -1.36735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43952e+04 -8.23398e+04 1.01357e+06 2.99471e+02 -5.41635e+02 Constr. rmsd 3.10436e-06 DD step 34544999 vol min/aver 0.375 load imb.: force 7.8% pme mesh/force 1.213 Step Time 34545000 69090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17889e+03 2.38796e+04 1.68897e+04 1.92882e+02 2.86319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32873e+04 -2.15537e+03 -1.49341e+05 5.89097e+02 -1.36190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47634e+04 -8.14267e+04 1.01362e+06 3.01498e+02 3.17099e+02 Constr. rmsd 3.05835e-06 DD step 34549999 vol min/aver 0.313 load imb.: force 5.2% pme mesh/force 1.234 Step Time 34550000 69100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37764e+03 2.38628e+04 1.68404e+04 1.58155e+02 2.78463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30421e+04 -2.69067e+03 -1.47933e+05 5.53420e+02 -1.35089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48495e+04 -8.02396e+04 1.01355e+06 3.01972e+02 -2.23363e+02 Constr. rmsd 3.18935e-06 DD step 34554999 vol min/aver 0.334 load imb.: force 4.4% pme mesh/force 1.221 Step Time 34555000 69110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26510e+03 2.39053e+04 1.67869e+04 1.97394e+02 2.83313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.25525e+04 -1.71500e+03 -1.50447e+05 5.64766e+02 -1.36162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48981e+04 -8.12641e+04 1.01404e+06 3.02240e+02 1.97586e+02 Constr. rmsd 3.11703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34559999 vol min/aver 0.287! load imb.: force 7.1% pme mesh/force 1.179 Step Time 34560000 69120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49986e+03 2.40485e+04 1.68958e+04 1.69816e+02 2.82779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31110e+04 -1.94506e+03 -1.48656e+05 5.85319e+02 -1.34685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57364e+04 -7.89490e+04 1.01391e+06 3.06855e+02 -2.91151e+02 Constr. rmsd 3.35182e-06 DD step 34564999 vol min/aver 0.334 load imb.: force 6.6% pme mesh/force 1.193 Step Time 34565000 69130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36797e+03 2.42290e+04 1.66300e+04 1.63436e+02 2.73521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31058e+04 -2.54734e+03 -1.48611e+05 5.98513e+02 -1.35540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50816e+04 -8.04581e+04 1.01426e+06 3.03250e+02 -1.26301e+02 Constr. rmsd 3.06854e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34569999 vol min/aver 0.298! load imb.: force 6.5% pme mesh/force 1.219 Step Time 34570000 69140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37128e+03 2.33563e+04 1.67447e+04 1.64161e+02 2.80013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32940e+04 -2.45770e+03 -1.48779e+05 5.61035e+02 -1.36534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47861e+04 -8.17474e+04 1.01434e+06 3.01623e+02 -6.00725e+01 Constr. rmsd 3.16239e-06 DD step 34574999 vol min/aver 0.320 load imb.: force 9.4% pme mesh/force 1.217 Step Time 34575000 69150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23318e+03 2.39490e+04 1.68189e+04 1.83673e+02 2.80757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30268e+04 -2.41416e+03 -1.49424e+05 5.86854e+02 -1.36286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41157e+04 -8.21705e+04 1.01463e+06 2.97932e+02 6.00704e+01 Constr. rmsd 3.08253e-06 DD step 34579999 vol min/aver 0.363 load imb.: force 4.8% pme mesh/force 1.223 Step Time 34580000 69160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32775e+03 2.42361e+04 1.66005e+04 1.80571e+02 2.72217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33130e+04 -2.19769e+03 -1.48470e+05 6.19797e+02 -1.35294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54248e+04 -7.98689e+04 1.01480e+06 3.05139e+02 -1.18471e+02 Constr. rmsd 3.24418e-06 DD step 34584999 vol min/aver 0.368 load imb.: force 7.3% pme mesh/force 1.197 Step Time 34585000 69170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21909e+03 2.41929e+04 1.66541e+04 1.68496e+02 2.88069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33734e+04 -2.68088e+03 -1.47732e+05 5.92985e+02 -1.35078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41523e+04 -8.09253e+04 1.01469e+06 2.98134e+02 3.02547e+01 Constr. rmsd 3.20572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34589999 vol min/aver 0.342! load imb.: force 9.5% pme mesh/force 1.206 Step Time 34590000 69180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28363e+03 2.37682e+04 1.69613e+04 2.02322e+02 2.77590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33949e+04 -2.04190e+03 -1.49075e+05 5.94256e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53347e+04 -8.05912e+04 1.01490e+06 3.04643e+02 2.91425e+01 Constr. rmsd 3.13409e-06 DD step 34594999 vol min/aver 0.332 load imb.: force 5.5% pme mesh/force 1.245 Step Time 34595000 69190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27100e+03 2.37034e+04 1.69171e+04 1.79199e+02 2.80096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32361e+04 -2.22054e+03 -1.49829e+05 5.54025e+02 -1.36860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42506e+04 -8.26094e+04 1.01516e+06 2.98675e+02 -2.10586e+02 Constr. rmsd 3.16023e-06 DD step 34599999 vol min/aver 0.315 load imb.: force 6.0% pme mesh/force 1.249 Step Time 34600000 69200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39844e+03 2.42492e+04 1.66901e+04 1.87673e+02 2.79427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34083e+04 -2.71852e+03 -1.48622e+05 5.81549e+02 -1.35847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47808e+04 -8.10665e+04 1.01537e+06 3.01594e+02 1.86881e+02 Constr. rmsd 3.16919e-06 DD step 34604999 vol min/aver 0.384 load imb.: force 6.1% pme mesh/force 1.237 Step Time 34605000 69210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50209e+03 2.41064e+04 1.66478e+04 1.42068e+02 2.85894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33697e+04 -2.41701e+03 -1.47893e+05 5.45912e+02 -1.34876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51785e+04 -7.96977e+04 1.01533e+06 3.03783e+02 -3.83833e+01 Constr. rmsd 3.33535e-06 DD step 34609999 vol min/aver 0.359 load imb.: force 5.6% pme mesh/force 1.214 Step Time 34610000 69220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13933e+03 2.40487e+04 1.67683e+04 1.67057e+02 2.81202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27537e+04 -2.45653e+03 -1.49162e+05 5.84104e+02 -1.35853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57564e+04 -8.00963e+04 1.01546e+06 3.06965e+02 -2.84798e+02 Constr. rmsd 3.19771e-06 DD step 34614999 vol min/aver 0.353 load imb.: force 6.8% pme mesh/force 1.208 Step Time 34615000 69230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26293e+03 2.39873e+04 1.67299e+04 1.53859e+02 2.81497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29025e+04 -2.45643e+03 -1.49304e+05 5.64910e+02 -1.36149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46013e+04 -8.15480e+04 1.01582e+06 3.00605e+02 2.21815e+02 Constr. rmsd 3.15958e-06 DD step 34619999 vol min/aver 0.369 load imb.: force 4.0% pme mesh/force 1.209 Step Time 34620000 69240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40756e+03 2.42135e+04 1.68797e+04 1.66557e+02 2.83264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31591e+04 -2.44471e+03 -1.49066e+05 5.87876e+02 -1.35582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52999e+04 -8.02824e+04 1.01600e+06 3.04451e+02 3.34453e+02 Constr. rmsd 3.24187e-06 DD step 34624999 vol min/aver 0.402 load imb.: force 6.5% pme mesh/force 1.195 Step Time 34625000 69250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44346e+03 2.38499e+04 1.68058e+04 1.75735e+02 2.78286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36386e+04 -2.61731e+03 -1.48579e+05 5.64132e+02 -1.36213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42528e+04 -8.19602e+04 1.01606e+06 2.98687e+02 -3.79959e+02 Constr. rmsd 3.11632e-06 DD step 34629999 vol min/aver 0.323 load imb.: force 6.6% pme mesh/force 1.210 Step Time 34630000 69260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38592e+03 2.36931e+04 1.67076e+04 1.85257e+02 2.87856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32140e+04 -2.24150e+03 -1.48695e+05 5.82465e+02 -1.35717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52161e+04 -8.05012e+04 1.01641e+06 3.03990e+02 4.64643e+01 Constr. rmsd 3.17394e-06 DD step 34634999 vol min/aver 0.384 load imb.: force 6.6% pme mesh/force 1.222 Step Time 34635000 69270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41540e+03 2.36632e+04 1.66581e+04 1.83916e+02 2.79300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33122e+04 -2.94221e+03 -1.48374e+05 6.03126e+02 -1.36312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49225e+04 -8.13894e+04 1.01623e+06 3.02374e+02 -3.13450e+02 Constr. rmsd 3.31900e-06 DD step 34639999 vol min/aver 0.359 load imb.: force 6.1% pme mesh/force 1.197 Step Time 34640000 69280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38918e+03 2.41565e+04 1.65417e+04 1.69875e+02 2.66089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33867e+04 -1.77036e+03 -1.49694e+05 5.89018e+02 -1.36344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48909e+04 -8.14530e+04 1.01655e+06 3.02200e+02 8.22284e+01 Constr. rmsd 3.17854e-06 DD step 34644999 vol min/aver 0.422 load imb.: force 5.9% pme mesh/force 1.221 Step Time 34645000 69290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41699e+03 2.43704e+04 1.65509e+04 1.69568e+02 2.85493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30307e+04 -2.28332e+03 -1.48847e+05 5.96543e+02 -1.35202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51536e+04 -8.00483e+04 1.01661e+06 3.03646e+02 2.08884e+02 Constr. rmsd 3.14063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34649999 vol min/aver 0.346! load imb.: force 7.9% pme mesh/force 1.233 Step Time 34650000 69300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40979e+03 2.35050e+04 1.67648e+04 1.69881e+02 2.84682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33580e+04 -2.22836e+03 -1.49359e+05 5.66711e+02 -1.36683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51813e+04 -8.15013e+04 1.01692e+06 3.03799e+02 4.55125e+01 Constr. rmsd 3.19914e-06 DD step 34654999 vol min/aver 0.368 load imb.: force 7.5% pme mesh/force 1.234 Step Time 34655000 69310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37875e+03 2.36755e+04 1.66345e+04 1.62815e+02 2.92302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31088e+04 -2.11193e+03 -1.49266e+05 5.91902e+02 -1.36120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39900e+04 -8.21300e+04 1.01713e+06 2.97240e+02 3.02026e+02 Constr. rmsd 3.00062e-06 DD step 34659999 vol min/aver 0.336 load imb.: force 7.3% pme mesh/force 1.220 Step Time 34660000 69320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38442e+03 2.43084e+04 1.66554e+04 1.93305e+02 2.83901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32282e+04 -2.34948e+03 -1.48828e+05 5.75760e+02 -1.35449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45534e+04 -8.08955e+04 1.01736e+06 3.00342e+02 -1.78355e+01 Constr. rmsd 3.11564e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34664999 vol min/aver 0.308! load imb.: force 8.9% pme mesh/force 1.200 Step Time 34665000 69330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30676e+03 2.44176e+04 1.66765e+04 1.74672e+02 2.85479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30894e+04 -2.42703e+03 -1.48987e+05 6.04897e+02 -1.35468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48347e+04 -8.06332e+04 1.01746e+06 3.01890e+02 1.70221e+02 Constr. rmsd 3.00743e-06 DD step 34669999 vol min/aver 0.381 load imb.: force 7.7% pme mesh/force 1.194 Step Time 34670000 69340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32774e+03 2.38955e+04 1.67531e+04 1.59568e+02 2.85570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33472e+04 -2.99835e+03 -1.49003e+05 5.86703e+02 -1.36770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46825e+04 -8.20880e+04 1.01774e+06 3.01052e+02 -3.94572e+02 Constr. rmsd 3.10347e-06 DD step 34674999 vol min/aver 0.390 load imb.: force 4.6% pme mesh/force 1.238 Step Time 34675000 69350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40916e+03 2.34254e+04 1.66579e+04 1.21554e+02 2.80455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32988e+04 -2.03368e+03 -1.49306e+05 5.67267e+02 -1.36652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42645e+04 -8.23879e+04 1.01759e+06 2.98751e+02 2.57414e+02 Constr. rmsd 2.99262e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34679999 vol min/aver 0.345! load imb.: force 6.4% pme mesh/force 1.192 Step Time 34680000 69360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23406e+03 2.39163e+04 1.65501e+04 2.02425e+02 2.78264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33915e+04 -2.48510e+03 -1.48689e+05 5.82396e+02 -1.36298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48307e+04 -8.14673e+04 1.01793e+06 3.01868e+02 1.56188e+02 Constr. rmsd 3.13665e-06 DD step 34684999 vol min/aver 0.330 load imb.: force 4.9% pme mesh/force 1.251 Step Time 34685000 69370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41234e+03 2.40720e+04 1.66385e+04 1.67665e+02 2.85994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34813e+04 -2.54894e+03 -1.48104e+05 5.43772e+02 -1.35440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47089e+04 -8.07313e+04 1.01782e+06 3.01198e+02 -1.50457e+02 Constr. rmsd 3.21697e-06 DD step 34689999 vol min/aver 0.326 load imb.: force 5.5% pme mesh/force 1.270 Step Time 34690000 69380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48736e+03 2.42601e+04 1.66919e+04 2.06390e+02 2.85776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33586e+04 -2.16568e+03 -1.48199e+05 5.71461e+02 -1.34648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54222e+04 -7.92262e+04 1.01803e+06 3.05125e+02 -1.04360e+02 Constr. rmsd 3.20982e-06 DD step 34694999 vol min/aver 0.352 load imb.: force 4.6% pme mesh/force 1.246 Step Time 34695000 69390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50849e+03 2.40179e+04 1.67216e+04 1.84548e+02 2.84341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30295e+04 -2.74739e+03 -1.48959e+05 5.75522e+02 -1.35884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45088e+04 -8.13751e+04 1.01833e+06 3.00096e+02 1.88252e+01 Constr. rmsd 3.01458e-06 DD step 34699999 vol min/aver 0.315 load imb.: force 8.8% pme mesh/force 1.209 Step Time 34700000 69400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31314e+03 2.35321e+04 1.67427e+04 1.73012e+02 2.77682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33591e+04 -1.72440e+03 -1.49531e+05 6.03039e+02 -1.36474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40744e+04 -8.23998e+04 1.01849e+06 2.97705e+02 -1.14384e+02 Constr. rmsd 3.12958e-06 DD step 34704999 vol min/aver 0.318 load imb.: force 5.0% pme mesh/force 1.234 Step Time 34705000 69410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43366e+03 2.43874e+04 1.67319e+04 1.88440e+02 2.78115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33279e+04 -1.90776e+03 -1.48970e+05 5.88911e+02 -1.35094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51986e+04 -7.98959e+04 1.01873e+06 3.03894e+02 1.48919e+02 Constr. rmsd 3.09901e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34709999 vol min/aver 0.328! load imb.: force 7.2% pme mesh/force 1.238 Step Time 34710000 69420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62125e+03 2.42571e+04 1.66784e+04 1.46939e+02 2.81700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32980e+04 -2.67054e+03 -1.47440e+05 5.81787e+02 -1.34306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49407e+04 -7.93653e+04 1.01884e+06 3.02474e+02 -2.84655e+02 Constr. rmsd 3.24327e-06 DD step 34714999 vol min/aver 0.341 load imb.: force 5.2% pme mesh/force 1.226 Step Time 34715000 69430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28205e+03 2.38979e+04 1.64258e+04 1.86470e+02 2.75081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30661e+04 -2.84875e+03 -1.49017e+05 5.93718e+02 -1.36795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49281e+04 -8.18671e+04 1.01896e+06 3.02405e+02 -2.75699e+02 Constr. rmsd 3.07595e-06 DD step 34719999 vol min/aver 0.338 load imb.: force 6.4% pme mesh/force 1.199 Step Time 34720000 69440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61618e+03 2.43142e+04 1.67114e+04 1.44860e+02 2.80988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30984e+04 -2.59734e+03 -1.49009e+05 5.96426e+02 -1.35512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51862e+04 -8.03260e+04 1.01910e+06 3.03826e+02 -4.38530e+02 Constr. rmsd 3.20523e-06 DD step 34724999 vol min/aver 0.382 load imb.: force 7.8% pme mesh/force 1.235 Step Time 34725000 69450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38382e+03 2.40328e+04 1.65612e+04 1.74735e+02 2.84481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29047e+04 -2.07700e+03 -1.49308e+05 5.55061e+02 -1.35737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50696e+04 -8.06678e+04 1.01885e+06 3.03184e+02 2.36718e+02 Constr. rmsd 3.21925e-06 DD step 34729999 vol min/aver 0.397 load imb.: force 6.7% pme mesh/force 1.202 Step Time 34730000 69460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48774e+03 2.41117e+04 1.65375e+04 1.32667e+02 2.86425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30984e+04 -3.07197e+03 -1.48067e+05 6.14835e+02 -1.35489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50113e+04 -8.04774e+04 1.01935e+06 3.02863e+02 1.21196e+02 Constr. rmsd 3.26652e-06 DD step 34734999 vol min/aver 0.388 load imb.: force 8.8% pme mesh/force 1.192 Step Time 34735000 69470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48717e+03 2.36249e+04 1.66182e+04 1.64550e+02 2.86567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28798e+04 -2.79385e+03 -1.49170e+05 5.56118e+02 -1.36527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46423e+04 -8.18851e+04 1.01956e+06 3.00831e+02 -2.80269e+02 Constr. rmsd 3.36789e-06 DD step 34739999 vol min/aver 0.318 load imb.: force 6.5% pme mesh/force 1.193 Step Time 34740000 69480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29283e+03 2.42345e+04 1.65854e+04 1.52332e+02 2.71925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32107e+04 -1.95225e+03 -1.49132e+05 5.71045e+02 -1.35739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49448e+04 -8.07943e+04 1.01955e+06 3.02496e+02 -2.05037e+02 Constr. rmsd 3.24914e-06 DD step 34744999 vol min/aver 0.394 load imb.: force 6.6% pme mesh/force 1.192 Step Time 34745000 69490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30641e+03 2.40523e+04 1.66532e+04 1.82909e+02 2.76690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34760e+04 -2.57501e+03 -1.48731e+05 5.55211e+02 -1.36265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47035e+04 -8.15615e+04 1.02007e+06 3.01168e+02 -2.87037e+02 Constr. rmsd 3.29858e-06 DD step 34749999 vol min/aver 0.361 load imb.: force 5.6% pme mesh/force 1.199 Step Time 34750000 69500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33197e+03 2.41087e+04 1.67766e+04 1.54128e+02 2.82927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31642e+04 -2.57209e+03 -1.48812e+05 6.04477e+02 -1.35744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48803e+04 -8.08632e+04 1.02004e+06 3.02142e+02 -3.71855e+01 Constr. rmsd 3.17412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34754999 vol min/aver 0.400! load imb.: force 3.8% pme mesh/force 1.269 Step Time 34755000 69510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44619e+03 2.39587e+04 1.68561e+04 1.48806e+02 2.79012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30291e+04 -2.95208e+03 -1.47968e+05 5.76439e+02 -1.35173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43524e+04 -8.08206e+04 1.02003e+06 2.99235e+02 -5.53453e+02 Constr. rmsd 3.11333e-06 DD step 34759999 vol min/aver 0.316 load imb.: force 5.9% pme mesh/force 1.237 Step Time 34760000 69520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36213e+03 2.40074e+04 1.67728e+04 1.77715e+02 2.80173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34204e+04 -1.62959e+03 -1.48946e+05 5.89287e+02 -1.35285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50086e+04 -8.02765e+04 1.02014e+06 3.02848e+02 3.67065e+02 Constr. rmsd 3.17745e-06 DD step 34764999 vol min/aver 0.342 load imb.: force 6.6% pme mesh/force 1.232 Step Time 34765000 69530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45650e+03 2.39432e+04 1.67285e+04 1.75496e+02 2.80135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33163e+04 -1.37718e+03 -1.49709e+05 5.93720e+02 -1.35704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48498e+04 -8.08537e+04 1.02055e+06 3.01974e+02 -1.29182e+02 Constr. rmsd 3.06841e-06 DD step 34769999 vol min/aver 0.315 load imb.: force 8.6% pme mesh/force 1.212 Step Time 34770000 69540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33291e+03 2.41574e+04 1.67014e+04 2.05303e+02 2.90437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32385e+04 -2.22619e+03 -1.48248e+05 6.02376e+02 -1.34809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56391e+04 -7.91695e+04 1.02038e+06 3.06319e+02 -8.74758e+01 Constr. rmsd 3.29034e-06 DD step 34774999 vol min/aver 0.335 load imb.: force 8.3% pme mesh/force 1.237 Step Time 34775000 69550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63228e+03 2.43910e+04 1.65443e+04 1.82597e+02 2.71856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33291e+04 -1.29515e+03 -1.49741e+05 5.61255e+02 -1.35335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46558e+04 -8.06790e+04 1.02054e+06 3.00906e+02 8.39789e+01 Constr. rmsd 3.13426e-06 DD step 34779999 vol min/aver 0.346 load imb.: force 5.6% pme mesh/force 1.242 Step Time 34780000 69560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40733e+03 2.45709e+04 1.67061e+04 1.26647e+02 2.76679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33879e+04 -2.77147e+03 -1.48120e+05 5.56610e+02 -1.35145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55219e+04 -7.96227e+04 1.02102e+06 3.05674e+02 -2.84475e+02 Constr. rmsd 3.25206e-06 DD step 34784999 vol min/aver 0.387 load imb.: force 6.3% pme mesh/force 1.223 Step Time 34785000 69570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33318e+03 2.41468e+04 1.67547e+04 1.87005e+02 2.90024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33241e+04 -2.20203e+03 -1.48560e+05 5.84932e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44755e+04 -8.07041e+04 1.02110e+06 2.99913e+02 3.45659e+02 Constr. rmsd 3.12562e-06 DD step 34789999 vol min/aver 0.383 load imb.: force 7.8% pme mesh/force 1.202 Step Time 34790000 69580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29708e+03 2.41745e+04 1.67278e+04 1.62294e+02 2.80244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30879e+04 -2.12543e+03 -1.48597e+05 6.19992e+02 -1.35026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56966e+04 -7.93292e+04 1.02097e+06 3.06635e+02 -4.32401e+02 Constr. rmsd 3.07908e-06 DD step 34794999 vol min/aver 0.331 load imb.: force 5.8% pme mesh/force 1.253 Step Time 34795000 69590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45156e+03 2.46816e+04 1.68908e+04 1.92461e+02 2.78761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38052e+04 -1.40374e+03 -1.49303e+05 5.77073e+02 -1.34930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55854e+04 -7.93451e+04 1.02145e+06 3.06023e+02 3.63671e+02 Constr. rmsd 3.26925e-06 DD step 34799999 vol min/aver 0.385 load imb.: force 6.5% pme mesh/force 1.225 Step Time 34800000 69600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45346e+03 2.42960e+04 1.68899e+04 1.71704e+02 2.73936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35064e+04 -2.32970e+03 -1.48143e+05 5.87243e+02 -1.34841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50318e+04 -7.98094e+04 1.02141e+06 3.02976e+02 -3.47521e+02 Constr. rmsd 3.14704e-06 DD step 34804999 vol min/aver 0.366 load imb.: force 6.1% pme mesh/force 1.197 Step Time 34805000 69610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49361e+03 2.42567e+04 1.69291e+04 1.94361e+02 2.79666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35816e+04 -1.92343e+03 -1.49095e+05 6.07456e+02 -1.35322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45806e+04 -8.07415e+04 1.02176e+06 3.00491e+02 2.69825e+02 Constr. rmsd 3.11051e-06 DD step 34809999 vol min/aver 0.439 load imb.: force 5.2% pme mesh/force 1.257 Step Time 34810000 69620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31092e+03 2.36027e+04 1.67973e+04 1.99164e+02 2.75907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34119e+04 -2.16749e+03 -1.49028e+05 5.55892e+02 -1.36382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48298e+04 -8.15525e+04 1.02170e+06 3.01863e+02 -5.05517e+02 Constr. rmsd 2.98584e-06 DD step 34814999 vol min/aver 0.378 load imb.: force 5.3% pme mesh/force 1.249 Step Time 34815000 69630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44341e+03 2.39369e+04 1.67897e+04 1.71464e+02 2.83590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34428e+04 -1.86208e+03 -1.48705e+05 5.64214e+02 -1.35269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47709e+04 -8.04977e+04 1.02174e+06 3.01539e+02 -1.51660e+02 Constr. rmsd 3.17117e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34819999 vol min/aver 0.349! load imb.: force 8.1% pme mesh/force 1.242 Step Time 34820000 69640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38043e+03 2.38532e+04 1.67754e+04 1.77189e+02 2.76351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37059e+04 -2.68355e+03 -1.47778e+05 5.87622e+02 -1.35630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48568e+04 -8.07736e+04 1.02204e+06 3.02012e+02 2.16686e+01 Constr. rmsd 3.12912e-06 DD step 34824999 vol min/aver 0.354 load imb.: force 5.2% pme mesh/force 1.242 Step Time 34825000 69650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20139e+03 2.39325e+04 1.67795e+04 1.87916e+02 2.83578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33146e+04 -1.82855e+03 -1.49390e+05 5.57036e+02 -1.36039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54338e+04 -8.06054e+04 1.02237e+06 3.05189e+02 3.61237e+02 Constr. rmsd 3.31411e-06 DD step 34829999 vol min/aver 0.336 load imb.: force 5.3% pme mesh/force 1.247 Step Time 34830000 69660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63284e+03 2.37343e+04 1.68214e+04 1.77054e+02 2.81402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35967e+04 -2.37517e+03 -1.48746e+05 5.87328e+02 -1.35951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51242e+04 -8.08269e+04 1.02249e+06 3.03484e+02 -5.64894e+01 Constr. rmsd 3.27787e-06 DD step 34834999 vol min/aver 0.325 load imb.: force 7.9% pme mesh/force 1.204 Step Time 34835000 69670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41878e+03 2.41425e+04 1.68764e+04 1.65504e+02 2.75520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36525e+04 -2.29122e+03 -1.48830e+05 5.88714e+02 -1.35827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48752e+04 -8.09514e+04 1.02266e+06 3.02113e+02 -6.92535e+01 Constr. rmsd 3.26483e-06 DD step 34839999 vol min/aver 0.301 load imb.: force 5.2% pme mesh/force 1.260 Step Time 34840000 69680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32535e+03 2.38090e+04 1.66373e+04 1.21593e+02 2.78633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33413e+04 -3.05825e+03 -1.48046e+05 5.68685e+02 -1.36197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49892e+04 -8.12083e+04 1.02271e+06 3.02741e+02 7.20058e+01 Constr. rmsd 3.11410e-06 DD step 34844999 vol min/aver 0.361 load imb.: force 4.9% pme mesh/force 1.228 Step Time 34845000 69690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42298e+03 2.38904e+04 1.69783e+04 1.89354e+02 2.86222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36337e+04 -1.47241e+03 -1.49842e+05 5.78987e+02 -1.36026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43473e+04 -8.16784e+04 1.02304e+06 2.99207e+02 4.34804e+02 Constr. rmsd 3.02593e-06 DD step 34849999 vol min/aver 0.450 load imb.: force 7.6% pme mesh/force 1.216 Step Time 34850000 69700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52680e+03 2.38232e+04 1.67199e+04 1.69302e+02 2.81551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33617e+04 -1.88647e+03 -1.49908e+05 5.88625e+02 -1.36513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52758e+04 -8.12371e+04 1.02314e+06 3.04319e+02 -2.40179e+02 Constr. rmsd 3.21811e-06 DD step 34854999 vol min/aver 0.327 load imb.: force 7.3% pme mesh/force 1.184 Step Time 34855000 69710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34381e+03 2.36277e+04 1.68183e+04 1.69627e+02 2.84149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37054e+04 -2.02456e+03 -1.49565e+05 5.82090e+02 -1.36912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42980e+04 -8.26144e+04 1.02349e+06 2.98936e+02 4.10595e+02 Constr. rmsd 3.16511e-06 DD step 34859999 vol min/aver 0.372 load imb.: force 7.6% pme mesh/force 1.208 Step Time 34860000 69720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51376e+03 2.43244e+04 1.68968e+04 1.95784e+02 2.78220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35670e+04 -9.93317e+02 -1.49590e+05 5.61810e+02 -1.34876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52698e+04 -7.96060e+04 1.02344e+06 3.04286e+02 2.83908e+02 Constr. rmsd 3.33644e-06 DD step 34864999 vol min/aver 0.338 load imb.: force 7.1% pme mesh/force 1.245 Step Time 34865000 69730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27991e+03 2.41288e+04 1.69516e+04 1.86979e+02 2.81750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39031e+04 -2.16249e+03 -1.48374e+05 5.71927e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58780e+04 -7.96245e+04 1.02346e+06 3.07634e+02 5.45452e+02 Constr. rmsd 3.31492e-06 DD step 34869999 vol min/aver 0.356 load imb.: force 6.0% pme mesh/force 1.221 Step Time 34870000 69740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18931e+03 2.37029e+04 1.68801e+04 1.61458e+02 2.84678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33822e+04 -2.78970e+03 -1.48166e+05 5.82924e+02 -1.35974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50849e+04 -8.08893e+04 1.02360e+06 3.03268e+02 -1.97056e+02 Constr. rmsd 3.04624e-06 DD step 34874999 vol min/aver 0.326 load imb.: force 9.3% pme mesh/force 1.221 Step Time 34875000 69750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37283e+03 2.39263e+04 1.70216e+04 1.64497e+02 2.89209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35716e+04 -1.92815e+03 -1.48893e+05 5.86417e+02 -1.35429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43419e+04 -8.10868e+04 1.02368e+06 2.99177e+02 -1.36561e+02 Constr. rmsd 3.03440e-06 DD step 34879999 vol min/aver 0.349 load imb.: force 5.4% pme mesh/force 1.237 Step Time 34880000 69760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36910e+03 2.36860e+04 1.69052e+04 1.87863e+02 2.77371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36164e+04 -2.52509e+03 -1.48458e+05 5.75319e+02 -1.36102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47529e+04 -8.13490e+04 1.02399e+06 3.01440e+02 -1.21111e+00 Constr. rmsd 3.25410e-06 DD step 34884999 vol min/aver 0.330 load imb.: force 5.9% pme mesh/force 1.214 Step Time 34885000 69770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55964e+03 2.40328e+04 1.67859e+04 1.52456e+02 2.85720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37715e+04 -2.56596e+03 -1.48004e+05 5.61883e+02 -1.35391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55026e+04 -7.98888e+04 1.02418e+06 3.05568e+02 -6.86778e-01 Constr. rmsd 3.26916e-06 DD step 34889999 vol min/aver 0.366 load imb.: force 7.2% pme mesh/force 1.196 Step Time 34890000 69780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20445e+03 2.34410e+04 1.69435e+04 1.50609e+02 2.91677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36885e+04 -2.21236e+03 -1.49139e+05 5.81297e+02 -1.36802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46181e+04 -8.21841e+04 1.02451e+06 3.00698e+02 4.81930e+02 Constr. rmsd 3.09971e-06 DD step 34894999 vol min/aver 0.316 load imb.: force 6.0% pme mesh/force 1.199 Step Time 34895000 69790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43048e+03 2.41078e+04 1.65925e+04 1.62587e+02 2.81569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30919e+04 -3.04320e+03 -1.48239e+05 6.05542e+02 -1.35660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44074e+04 -8.12524e+04 1.02460e+06 2.99538e+02 -3.64983e+02 Constr. rmsd 3.21581e-06 DD step 34899999 vol min/aver 0.351 load imb.: force 5.4% pme mesh/force 1.217 Step Time 34900000 69800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42016e+03 2.39129e+04 1.68597e+04 1.88159e+02 2.83580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36043e+04 -2.44839e+03 -1.48217e+05 6.14945e+02 -1.35438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56166e+04 -7.98215e+04 1.02453e+06 3.06195e+02 -3.24041e+02 Constr. rmsd 3.23523e-06 DD step 34904999 vol min/aver 0.464 load imb.: force 7.0% pme mesh/force 1.211 Step Time 34905000 69810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23559e+03 2.39964e+04 1.69408e+04 1.49160e+02 2.86197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36312e+04 -2.00215e+03 -1.49107e+05 6.04055e+02 -1.35952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50483e+04 -8.09038e+04 1.02479e+06 3.03066e+02 3.02539e+02 Constr. rmsd 3.04899e-06 DD step 34909999 vol min/aver 0.339 load imb.: force 7.6% pme mesh/force 1.235 Step Time 34910000 69820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33417e+03 2.40409e+04 1.70491e+04 1.54360e+02 2.89915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34364e+04 -2.00711e+03 -1.49113e+05 5.89730e+02 -1.35489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51779e+04 -8.03108e+04 1.02492e+06 3.03780e+02 -1.09304e+02 Constr. rmsd 3.09903e-06 DD step 34914999 vol min/aver 0.344 load imb.: force 7.0% pme mesh/force 1.249 Step Time 34915000 69830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34348e+03 2.35113e+04 1.70700e+04 1.68233e+02 2.94698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33477e+04 -2.10850e+03 -1.48879e+05 5.95022e+02 -1.35700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50533e+04 -8.06470e+04 1.02505e+06 3.03094e+02 4.41566e+02 Constr. rmsd 3.03494e-06 DD step 34919999 vol min/aver 0.343 load imb.: force 4.6% pme mesh/force 1.208 Step Time 34920000 69840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60309e+03 2.41382e+04 1.69078e+04 1.96630e+02 2.73432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39777e+04 -2.59093e+03 -1.47536e+05 5.86246e+02 -1.34938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57813e+04 -7.91571e+04 1.02516e+06 3.07102e+02 -2.80844e+02 Constr. rmsd 3.37254e-06 DD step 34924999 vol min/aver 0.409 load imb.: force 7.3% pme mesh/force 1.214 Step Time 34925000 69850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28310e+03 2.40049e+04 1.68929e+04 1.73775e+02 2.83224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35747e+04 -2.41181e+03 -1.48750e+05 5.64764e+02 -1.35985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43688e+04 -8.16164e+04 1.02550e+06 2.99325e+02 -1.39800e+02 Constr. rmsd 3.20013e-06 DD step 34929999 vol min/aver 0.336 load imb.: force 5.7% pme mesh/force 1.202 Step Time 34930000 69860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54451e+03 2.40365e+04 1.70171e+04 1.60544e+02 2.78929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33821e+04 -1.81167e+03 -1.48904e+05 5.58889e+02 -1.34990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45721e+04 -8.04184e+04 1.02570e+06 3.00445e+02 2.53942e+01 Constr. rmsd 3.17340e-06 DD step 34934999 vol min/aver 0.332 load imb.: force 5.8% pme mesh/force 1.190 Step Time 34935000 69870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50252e+03 2.39227e+04 1.66915e+04 1.69390e+02 2.80011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33941e+04 -1.88072e+03 -1.49143e+05 5.64447e+02 -1.35768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55426e+04 -8.02250e+04 1.02567e+06 3.05788e+02 -2.07312e+02 Constr. rmsd 3.14874e-06 DD step 34939999 vol min/aver 0.348 load imb.: force 8.0% pme mesh/force 1.206 Step Time 34940000 69880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51849e+03 2.39961e+04 1.68636e+04 1.49018e+02 2.84975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32655e+04 -2.83940e+03 -1.47787e+05 5.55286e+02 -1.34959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56599e+04 -7.92993e+04 1.02608e+06 3.06434e+02 1.65414e+02 Constr. rmsd 3.13324e-06 DD step 34944999 vol min/aver 0.411 load imb.: force 6.8% pme mesh/force 1.233 Step Time 34945000 69890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52547e+03 2.38302e+04 1.67246e+04 1.58456e+02 2.88275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31976e+04 -2.36923e+03 -1.48407e+05 5.54256e+02 -1.35298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50629e+04 -8.02356e+04 1.02595e+06 3.03147e+02 -3.27932e+02 Constr. rmsd 3.18113e-06 DD step 34949999 vol min/aver 0.331 load imb.: force 8.2% pme mesh/force 1.159 Step Time 34950000 69900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39846e+03 2.40035e+04 1.67337e+04 1.79299e+02 2.74853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31435e+04 -2.55016e+03 -1.49109e+05 5.59352e+02 -1.36180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50312e+04 -8.11488e+04 1.02626e+06 3.02972e+02 -2.62795e+02 Constr. rmsd 3.23119e-06 DD step 34954999 vol min/aver 0.321 load imb.: force 6.1% pme mesh/force 1.220 Step Time 34955000 69910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31842e+03 2.41811e+04 1.69052e+04 1.35606e+02 2.86335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32457e+04 -2.32430e+03 -1.49422e+05 5.29232e+02 -1.36059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48772e+04 -8.11821e+04 1.02637e+06 3.02124e+02 8.67200e+01 Constr. rmsd 3.14964e-06 DD step 34959999 vol min/aver 0.326 load imb.: force 5.3% pme mesh/force 1.178 Step Time 34960000 69920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41175e+03 2.43717e+04 1.67392e+04 1.53787e+02 2.79975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31322e+04 -2.22461e+03 -1.48417e+05 5.95336e+02 -1.34703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48707e+04 -7.98319e+04 1.02677e+06 3.02089e+02 8.91867e+01 Constr. rmsd 3.31709e-06 DD step 34964999 vol min/aver 0.329 load imb.: force 6.0% pme mesh/force 1.174 Step Time 34965000 69930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46207e+03 2.39585e+04 1.67512e+04 1.57120e+02 2.74856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34329e+04 -2.32251e+03 -1.48840e+05 5.96047e+02 -1.35922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54818e+04 -8.04399e+04 1.02675e+06 3.05453e+02 -4.31381e+02 Constr. rmsd 3.15716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34969999 vol min/aver 0.301! load imb.: force 7.8% pme mesh/force 1.191 Step Time 34970000 69940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29343e+03 2.38417e+04 1.69565e+04 1.74709e+02 2.82719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36726e+04 -2.41784e+03 -1.48384e+05 6.03809e+02 -1.35777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48829e+04 -8.08946e+04 1.02689e+06 3.02156e+02 1.89064e+02 Constr. rmsd 3.06839e-06 DD step 34974999 vol min/aver 0.317 load imb.: force 4.9% pme mesh/force 1.219 Step Time 34975000 69950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39138e+03 2.43423e+04 1.68678e+04 1.86511e+02 2.89549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34098e+04 -2.79666e+03 -1.47707e+05 5.56168e+02 -1.34674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45127e+04 -8.01614e+04 1.02696e+06 3.00117e+02 2.18329e+02 Constr. rmsd 3.12112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34979999 vol min/aver 0.306! load imb.: force 5.6% pme mesh/force 1.213 Step Time 34980000 69960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34449e+03 2.43401e+04 1.66999e+04 1.68649e+02 2.76844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36066e+04 -2.43544e+03 -1.48286e+05 5.59691e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49364e+04 -8.05102e+04 1.02719e+06 3.02451e+02 4.40130e+01 Constr. rmsd 3.03525e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34984999 vol min/aver 0.296! load imb.: force 5.9% pme mesh/force 1.203 Step Time 34985000 69970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50745e+03 2.42104e+04 1.68730e+04 1.30700e+02 2.77706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34728e+04 -2.74833e+03 -1.47639e+05 5.60640e+02 -1.34801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46186e+04 -8.01820e+04 1.02720e+06 3.00701e+02 -3.56975e+02 Constr. rmsd 3.25732e-06 DD step 34989999 vol min/aver 0.313 load imb.: force 10.8% pme mesh/force 1.230 Step Time 34990000 69980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32539e+03 2.40191e+04 1.67879e+04 1.79155e+02 2.80801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34750e+04 -1.99047e+03 -1.48350e+05 5.93865e+02 -1.35102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52224e+04 -7.98792e+04 1.02746e+06 3.04025e+02 -2.87911e+01 Constr. rmsd 3.19878e-06 DD step 34994999 vol min/aver 0.312 load imb.: force 8.1% pme mesh/force 1.208 Step Time 34995000 69990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28081e+03 2.40802e+04 1.68723e+04 1.69644e+02 2.78597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29648e+04 -2.52733e+03 -1.49086e+05 5.31607e+02 -1.35858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52553e+04 -8.06024e+04 1.02762e+06 3.04206e+02 -1.03208e+02 Constr. rmsd 3.16092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 34999999 vol min/aver 0.304! load imb.: force 7.0% pme mesh/force 1.229 Step Time 35000000 70000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44066e+03 2.47280e+04 1.70077e+04 1.71498e+02 2.74244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33007e+04 -1.97065e+03 -1.48667e+05 5.76193e+02 -1.34272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49408e+04 -7.93312e+04 1.02776e+06 3.02475e+02 -4.01495e+02 Constr. rmsd 3.15968e-06 DD step 35004999 vol min/aver 0.337 load imb.: force 7.8% pme mesh/force 1.242 Step Time 35005000 70010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42088e+03 2.41560e+04 1.68693e+04 1.59030e+02 2.79638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37174e+04 -2.46794e+03 -1.48070e+05 5.50279e+02 -1.35304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48299e+04 -8.04741e+04 1.02791e+06 3.01864e+02 1.55322e+02 Constr. rmsd 3.07196e-06 DD step 35009999 vol min/aver 0.307 load imb.: force 6.2% pme mesh/force 1.253 Step Time 35010000 70020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45927e+03 2.36163e+04 1.68717e+04 1.74809e+02 2.77310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35296e+04 -2.47854e+03 -1.48482e+05 5.20840e+02 -1.36074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50361e+04 -8.10384e+04 1.02807e+06 3.02999e+02 -3.18180e+02 Constr. rmsd 3.16147e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35014999 vol min/aver 0.301! load imb.: force 5.6% pme mesh/force 1.204 Step Time 35015000 70030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27654e+03 2.43663e+04 1.68817e+04 1.91434e+02 2.81367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33856e+04 -1.61259e+03 -1.48922e+05 5.70849e+02 -1.34820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44316e+04 -8.03883e+04 1.02825e+06 2.99671e+02 -1.81372e+02 Constr. rmsd 3.09847e-06 DD step 35019999 vol min/aver 0.318 load imb.: force 7.5% pme mesh/force 1.196 Step Time 35020000 70040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57726e+03 2.42152e+04 1.71450e+04 2.13713e+02 2.85375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38032e+04 -2.38336e+03 -1.47502e+05 5.56659e+02 -1.34127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55113e+04 -7.86155e+04 1.02852e+06 3.05615e+02 5.05683e+01 Constr. rmsd 3.27106e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35024999 vol min/aver 0.373! load imb.: force 6.9% pme mesh/force 1.204 Step Time 35025000 70050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35817e+03 2.37586e+04 1.68694e+04 1.58482e+02 2.85558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36973e+04 -2.45879e+03 -1.47957e+05 5.68931e+02 -1.35544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45723e+04 -8.09715e+04 1.02861e+06 3.00446e+02 8.75769e+01 Constr. rmsd 3.16698e-06 DD step 35029999 vol min/aver 0.356 load imb.: force 5.9% pme mesh/force 1.235 Step Time 35030000 70060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26905e+03 2.42503e+04 1.68136e+04 2.05225e+02 2.78294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36082e+04 -2.34128e+03 -1.48582e+05 5.67590e+02 -1.35643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55371e+04 -8.01059e+04 1.02866e+06 3.05757e+02 1.18094e+02 Constr. rmsd 3.29299e-06 DD step 35034999 vol min/aver 0.357 load imb.: force 6.1% pme mesh/force 1.230 Step Time 35035000 70070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41912e+03 2.42503e+04 1.68165e+04 1.94078e+02 2.79543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31320e+04 -2.32337e+03 -1.47962e+05 5.44049e+02 -1.34398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52775e+04 -7.91204e+04 1.02877e+06 3.04328e+02 -1.69461e+02 Constr. rmsd 3.14561e-06 DD step 35039999 vol min/aver 0.334 load imb.: force 7.3% pme mesh/force 1.215 Step Time 35040000 70080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51166e+03 2.40081e+04 1.66228e+04 1.33040e+02 2.70921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34876e+04 -2.39878e+03 -1.47943e+05 6.01407e+02 -1.35243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49764e+04 -8.02664e+04 1.02893e+06 3.02671e+02 -1.36887e+02 Constr. rmsd 3.25746e-06 DD step 35044999 vol min/aver 0.412 load imb.: force 4.3% pme mesh/force 1.206 Step Time 35045000 70090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40679e+03 2.42226e+04 1.66279e+04 1.71108e+02 2.71232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31034e+04 -2.57319e+03 -1.47828e+05 5.65295e+02 -1.34799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53962e+04 -7.94027e+04 1.02907e+06 3.04982e+02 -3.21752e+02 Constr. rmsd 3.25268e-06 DD step 35049999 vol min/aver 0.378 load imb.: force 8.8% pme mesh/force 1.221 Step Time 35050000 70100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53942e+03 2.41437e+04 1.67874e+04 1.70315e+02 2.73671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35466e+04 -2.68400e+03 -1.47669e+05 5.38862e+02 -1.34983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54790e+04 -7.95043e+04 1.02948e+06 3.05437e+02 1.64692e+02 Constr. rmsd 3.29674e-06 DD step 35054999 vol min/aver 0.386 load imb.: force 4.5% pme mesh/force 1.202 Step Time 35055000 70110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38565e+03 2.39358e+04 1.67380e+04 1.53089e+02 2.82394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35042e+04 -1.98800e+03 -1.49498e+05 5.70082e+02 -1.36384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49807e+04 -8.14030e+04 1.02969e+06 3.02694e+02 1.71338e+02 Constr. rmsd 3.17607e-06 DD step 35059999 vol min/aver 0.328 load imb.: force 6.6% pme mesh/force 1.193 Step Time 35060000 70120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51964e+03 2.39572e+04 1.67338e+04 1.87196e+02 2.79103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36770e+04 -2.26186e+03 -1.49152e+05 5.47671e+02 -1.36355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55612e+04 -8.07936e+04 1.02974e+06 3.05890e+02 -1.35206e+02 Constr. rmsd 3.23106e-06 DD step 35064999 vol min/aver 0.336 load imb.: force 5.6% pme mesh/force 1.208 Step Time 35065000 70130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30859e+03 2.41727e+04 1.67346e+04 1.68167e+02 2.77415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35100e+04 -2.81184e+03 -1.47969e+05 5.53792e+02 -1.35579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59116e+04 -7.96675e+04 1.02988e+06 3.07819e+02 -2.29660e+02 Constr. rmsd 3.16678e-06 DD step 35069999 vol min/aver 0.335 load imb.: force 5.6% pme mesh/force 1.207 Step Time 35070000 70140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30298e+03 2.39667e+04 1.65323e+04 1.83594e+02 2.83374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30563e+04 -2.55765e+03 -1.48747e+05 5.60998e+02 -1.35981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47646e+04 -8.12164e+04 1.02995e+06 3.01505e+02 -2.93173e+02 Constr. rmsd 3.13608e-06 DD step 35074999 vol min/aver 0.328 load imb.: force 7.9% pme mesh/force 1.235 Step Time 35075000 70150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43008e+03 2.38758e+04 1.68542e+04 2.05650e+02 2.89664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33661e+04 -2.79304e+03 -1.48247e+05 5.63469e+02 -1.35581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58854e+04 -7.96953e+04 1.03010e+06 3.07675e+02 2.40423e+02 Constr. rmsd 3.27625e-06 DD step 35079999 vol min/aver 0.349 load imb.: force 8.2% pme mesh/force 1.209 Step Time 35080000 70160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44108e+03 2.37042e+04 1.68767e+04 1.55832e+02 2.85775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33116e+04 -2.78831e+03 -1.47366e+05 5.45132e+02 -1.34885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56387e+04 -7.92461e+04 1.03011e+06 3.06317e+02 -2.80989e+01 Constr. rmsd 3.36972e-06 DD step 35084999 vol min/aver 0.407 load imb.: force 6.4% pme mesh/force 1.214 Step Time 35085000 70170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43203e+03 2.39185e+04 1.67384e+04 1.82979e+02 2.82209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32944e+04 -2.44324e+03 -1.47871e+05 5.81282e+02 -1.34934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53704e+04 -7.95632e+04 1.03006e+06 3.04840e+02 1.76462e+02 Constr. rmsd 3.15148e-06 DD step 35089999 vol min/aver 0.379 load imb.: force 6.1% pme mesh/force 1.226 Step Time 35090000 70180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28438e+03 2.40083e+04 1.67450e+04 1.94292e+02 2.84376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32367e+04 -2.51754e+03 -1.49120e+05 5.35704e+02 -1.36263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48940e+04 -8.13691e+04 1.03059e+06 3.02217e+02 -3.26071e+02 Constr. rmsd 3.20579e-06 DD step 35094999 vol min/aver 0.383 load imb.: force 6.1% pme mesh/force 1.223 Step Time 35095000 70190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45110e+03 2.38099e+04 1.67258e+04 1.37832e+02 2.84246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35045e+04 -2.50565e+03 -1.48909e+05 5.42411e+02 -1.36410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48318e+04 -8.15780e+04 1.03103e+06 3.01874e+02 -3.03968e+02 Constr. rmsd 3.06036e-06 DD step 35099999 vol min/aver 0.328 load imb.: force 7.7% pme mesh/force 1.206 Step Time 35100000 70200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40188e+03 2.40936e+04 1.68368e+04 1.66176e+02 2.81573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34600e+04 -2.20055e+03 -1.48684e+05 5.94353e+02 -1.35436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56485e+04 -7.97878e+04 1.03121e+06 3.06371e+02 5.91171e+02 Constr. rmsd 3.21838e-06 DD step 35104999 vol min/aver 0.367 load imb.: force 5.6% pme mesh/force 1.207 Step Time 35105000 70210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35815e+03 2.41459e+04 1.68262e+04 1.79285e+02 2.76912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33747e+04 -2.48394e+03 -1.48912e+05 5.57845e+02 -1.35934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51989e+04 -8.07350e+04 1.03115e+06 3.03896e+02 3.66491e+01 Constr. rmsd 3.09889e-06 DD step 35109999 vol min/aver 0.332 load imb.: force 7.4% pme mesh/force 1.242 Step Time 35110000 70220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37509e+03 2.42001e+04 1.69731e+04 1.85739e+02 2.90889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34233e+04 -2.65480e+03 -1.48236e+05 5.66372e+02 -1.35105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53120e+04 -7.97930e+04 1.03122e+06 3.04518e+02 1.59232e+02 Constr. rmsd 3.31346e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35114999 vol min/aver 0.309! load imb.: force 6.2% pme mesh/force 1.202 Step Time 35115000 70230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37740e+03 2.39238e+04 1.66663e+04 1.59416e+02 2.89025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33362e+04 -2.33907e+03 -1.49007e+05 5.60101e+02 -1.36105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55028e+04 -8.06019e+04 1.03151e+06 3.05568e+02 4.50915e+02 Constr. rmsd 3.18992e-06 DD step 35119999 vol min/aver 0.345 load imb.: force 9.0% pme mesh/force 1.207 Step Time 35120000 70240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39907e+03 2.41689e+04 1.67724e+04 1.71383e+02 2.84521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34752e+04 -2.30169e+03 -1.47915e+05 5.45775e+02 -1.34789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48878e+04 -7.99013e+04 1.03145e+06 3.02183e+02 1.94073e+02 Constr. rmsd 3.24665e-06 DD step 35124999 vol min/aver 0.335 load imb.: force 5.7% pme mesh/force 1.234 Step Time 35125000 70250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34102e+03 2.41496e+04 1.68671e+04 1.65201e+02 2.86866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32107e+04 -2.00180e+03 -1.48442e+05 5.96287e+02 -1.34667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56341e+04 -7.90329e+04 1.03155e+06 3.06291e+02 4.45696e+02 Constr. rmsd 3.13537e-06 DD step 35129999 vol min/aver 0.390 load imb.: force 4.7% pme mesh/force 1.216 Step Time 35130000 70260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25881e+03 2.39406e+04 1.69163e+04 1.84188e+02 2.86190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29851e+04 -2.29307e+03 -1.48041e+05 5.75872e+02 -1.34581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47767e+04 -7.98046e+04 1.03173e+06 3.01571e+02 1.99942e+02 Constr. rmsd 3.20126e-06 DD step 35134999 vol min/aver 0.388 load imb.: force 6.1% pme mesh/force 1.201 Step Time 35135000 70270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32143e+03 2.40796e+04 1.67235e+04 1.56456e+02 2.86522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31389e+04 -2.04876e+03 -1.49259e+05 5.64736e+02 -1.35736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54228e+04 -8.03127e+04 1.03190e+06 3.05128e+02 -1.06562e+02 Constr. rmsd 3.25077e-06 DD step 35139999 vol min/aver 0.421 load imb.: force 9.8% pme mesh/force 1.201 Step Time 35140000 70280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37594e+03 2.44681e+04 1.69422e+04 2.26222e+02 2.83422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30222e+04 -2.57455e+03 -1.47546e+05 5.40413e+02 -1.33755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54723e+04 -7.82828e+04 1.03204e+06 3.05401e+02 -1.71874e+02 Constr. rmsd 3.21445e-06 DD step 35144999 vol min/aver 0.354 load imb.: force 6.3% pme mesh/force 1.226 Step Time 35145000 70290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36633e+03 2.40959e+04 1.70676e+04 1.91611e+02 2.91881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34505e+04 -2.35526e+03 -1.48396e+05 5.74077e+02 -1.34987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51012e+04 -7.98860e+04 1.03226e+06 3.03358e+02 3.79007e+01 Constr. rmsd 3.17301e-06 DD step 35149999 vol min/aver 0.363 load imb.: force 5.7% pme mesh/force 1.184 Step Time 35150000 70300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38973e+03 2.40887e+04 1.69056e+04 1.67838e+02 2.83772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29838e+04 -2.71927e+03 -1.47865e+05 5.86958e+02 -1.34592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52755e+04 -7.93165e+04 1.03234e+06 3.04317e+02 -4.58545e+02 Constr. rmsd 3.05996e-06 DD step 35154999 vol min/aver 0.430 load imb.: force 8.7% pme mesh/force 1.225 Step Time 35155000 70310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30399e+03 2.36124e+04 1.68560e+04 1.62579e+02 2.86718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27901e+04 -2.58529e+03 -1.48610e+05 5.67832e+02 -1.35616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50360e+04 -8.05799e+04 1.03245e+06 3.02999e+02 -3.78253e+02 Constr. rmsd 3.13406e-06 DD step 35159999 vol min/aver 0.372 load imb.: force 9.4% pme mesh/force 1.226 Step Time 35160000 70320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30610e+03 2.40973e+04 1.68269e+04 1.44386e+02 2.81861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28803e+04 -2.28596e+03 -1.49429e+05 5.68864e+02 -1.35833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46456e+04 -8.11877e+04 1.03271e+06 3.00849e+02 1.10668e+01 Constr. rmsd 3.08377e-06 DD step 35164999 vol min/aver 0.376 load imb.: force 5.0% pme mesh/force 1.217 Step Time 35165000 70330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42690e+03 2.37960e+04 1.68179e+04 2.03803e+02 2.93239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34860e+04 -2.15125e+03 -1.49646e+05 6.08704e+02 -1.36498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45360e+04 -8.19617e+04 1.03287e+06 3.00246e+02 -3.14100e+02 Constr. rmsd 2.92885e-06 DD step 35169999 vol min/aver 0.416 load imb.: force 8.0% pme mesh/force 1.208 Step Time 35170000 70340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39723e+03 2.37000e+04 1.68357e+04 1.55418e+02 2.84729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34139e+04 -1.36847e+03 -1.49628e+05 6.17486e+02 -1.35858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42948e+04 -8.15628e+04 1.03302e+06 2.98918e+02 6.07919e+02 Constr. rmsd 3.11567e-06 DD step 35174999 vol min/aver 0.435 load imb.: force 6.3% pme mesh/force 1.204 Step Time 35175000 70350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35951e+03 2.38396e+04 1.66343e+04 1.42574e+02 2.77841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31883e+04 -1.78227e+03 -1.49385e+05 5.78148e+02 -1.36023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51748e+04 -8.08485e+04 1.03313e+06 3.03763e+02 -1.05264e+02 Constr. rmsd 3.18552e-06 DD step 35179999 vol min/aver 0.419 load imb.: force 6.5% pme mesh/force 1.204 Step Time 35180000 70360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36823e+03 2.42315e+04 1.66877e+04 2.02367e+02 2.82763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31256e+04 -2.19443e+03 -1.48685e+05 5.87700e+02 -1.35100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53003e+04 -7.97997e+04 1.03336e+06 3.04454e+02 -3.92135e+02 Constr. rmsd 3.18521e-06 DD step 35184999 vol min/aver 0.437 load imb.: force 5.8% pme mesh/force 1.228 Step Time 35185000 70370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41685e+03 2.40219e+04 1.68468e+04 1.72335e+02 2.76414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33919e+04 -2.38615e+03 -1.48345e+05 5.52977e+02 -1.35348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56798e+04 -7.96680e+04 1.03363e+06 3.06543e+02 -7.65933e+01 Constr. rmsd 3.28915e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35189999 vol min/aver 0.339! load imb.: force 6.3% pme mesh/force 1.246 Step Time 35190000 70380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46273e+03 2.39806e+04 1.69673e+04 1.97994e+02 2.98680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33483e+04 -2.29337e+03 -1.48552e+05 5.16983e+02 -1.35082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52204e+04 -7.98612e+04 1.03374e+06 3.04014e+02 2.21988e+02 Constr. rmsd 3.21087e-06 DD step 35194999 vol min/aver 0.407 load imb.: force 7.6% pme mesh/force 1.208 Step Time 35195000 70390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29283e+03 2.38489e+04 1.68020e+04 1.71406e+02 2.84005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34954e+04 -2.37776e+03 -1.48175e+05 6.10310e+02 -1.35483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53868e+04 -8.00961e+04 1.03372e+06 3.04930e+02 -3.74563e+01 Constr. rmsd 3.19498e-06 DD step 35199999 vol min/aver 0.403 load imb.: force 4.9% pme mesh/force 1.216 Step Time 35200000 70400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25765e+03 2.41208e+04 1.68735e+04 2.09053e+02 2.87951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34812e+04 -2.56293e+03 -1.47973e+05 5.68149e+02 -1.35108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50356e+04 -8.00725e+04 1.03381e+06 3.02997e+02 1.29653e+02 Constr. rmsd 3.21762e-06 DD step 35204999 vol min/aver 0.430 load imb.: force 6.4% pme mesh/force 1.252 Step Time 35205000 70410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42034e+03 2.39118e+04 1.68664e+04 2.24778e+02 2.77292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32876e+04 -2.22763e+03 -1.48020e+05 6.02601e+02 -1.34737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57740e+04 -7.89625e+04 1.03394e+06 3.07062e+02 9.42299e+01 Constr. rmsd 3.12851e-06 DD step 35209999 vol min/aver 0.420 load imb.: force 4.9% pme mesh/force 1.260 Step Time 35210000 70420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44161e+03 2.38876e+04 1.68335e+04 1.78369e+02 2.80497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34080e+04 -2.87729e+03 -1.48146e+05 5.46176e+02 -1.35739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59540e+04 -7.97852e+04 1.03439e+06 3.08053e+02 -1.29872e+02 Constr. rmsd 3.26806e-06 DD step 35214999 vol min/aver 0.493 load imb.: force 6.2% pme mesh/force 1.231 Step Time 35215000 70430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50853e+03 2.40589e+04 1.68009e+04 1.59112e+02 2.84327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37561e+04 -2.35365e+03 -1.47733e+05 6.11188e+02 -1.34861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56369e+04 -7.92238e+04 1.03429e+06 3.06307e+02 2.52396e+02 Constr. rmsd 3.17308e-06 DD step 35219999 vol min/aver 0.390 load imb.: force 6.3% pme mesh/force 1.195 Step Time 35220000 70440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48398e+03 2.41586e+04 1.69325e+04 1.74050e+02 2.88626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34782e+04 -2.42498e+03 -1.48467e+05 5.43742e+02 -1.35191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51032e+04 -8.00881e+04 1.03467e+06 3.03369e+02 3.31699e+01 Constr. rmsd 3.23376e-06 DD step 35224999 vol min/aver 0.393 load imb.: force 5.1% pme mesh/force 1.205 Step Time 35225000 70450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29978e+03 2.34463e+04 1.69479e+04 1.59960e+02 2.86138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35670e+04 -2.52841e+03 -1.48872e+05 5.79007e+02 -1.36673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54456e+04 -8.12275e+04 1.03491e+06 3.05254e+02 -1.80355e+02 Constr. rmsd 3.19714e-06 DD step 35229999 vol min/aver 0.475 load imb.: force 5.6% pme mesh/force 1.219 Step Time 35230000 70460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13939e+03 2.31433e+04 1.67522e+04 1.97457e+02 2.92316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38127e+04 -2.09305e+03 -1.49364e+05 5.37948e+02 -1.37576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52251e+04 -8.23509e+04 1.03517e+06 3.04040e+02 5.79104e+02 Constr. rmsd 3.20058e-06 DD step 35234999 vol min/aver 0.484 load imb.: force 6.0% pme mesh/force 1.230 Step Time 35235000 70470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09715e+03 2.37986e+04 1.69249e+04 1.83880e+02 2.83688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38366e+04 -1.93888e+03 -1.49032e+05 5.50046e+02 -1.36416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38280e+04 -8.25879e+04 1.03508e+06 2.96348e+02 3.21835e+02 Constr. rmsd 3.09022e-06 DD step 35239999 vol min/aver 0.354 load imb.: force 5.8% pme mesh/force 1.205 Step Time 35240000 70480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43694e+03 2.40159e+04 1.68619e+04 1.72152e+02 2.81277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37978e+04 -2.48442e+03 -1.48226e+05 5.90404e+02 -1.35619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48321e+04 -8.07864e+04 1.03535e+06 3.01876e+02 -3.34518e+02 Constr. rmsd 3.27973e-06 DD step 35244999 vol min/aver 0.423 load imb.: force 9.8% pme mesh/force 1.235 Step Time 35245000 70490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44330e+03 2.38519e+04 1.66963e+04 2.00749e+02 2.94025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33768e+04 -1.68734e+03 -1.48654e+05 5.48195e+02 -1.35037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61172e+04 -7.89197e+04 1.03527e+06 3.08951e+02 -4.57439e+02 Constr. rmsd 3.18056e-06 DD step 35249999 vol min/aver 0.399 load imb.: force 5.5% pme mesh/force 1.188 Step Time 35250000 70500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38394e+03 2.39035e+04 1.69825e+04 1.87390e+02 2.83103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40666e+04 -1.94082e+03 -1.48341e+05 5.70992e+02 -1.35489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50942e+04 -8.03946e+04 1.03554e+06 3.03319e+02 -2.00488e+02 Constr. rmsd 3.23826e-06 DD step 35254999 vol min/aver 0.465 load imb.: force 6.6% pme mesh/force 1.225 Step Time 35255000 70510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44783e+03 2.38989e+04 1.66219e+04 1.75983e+02 2.76594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36011e+04 -2.41481e+03 -1.48161e+05 5.56910e+02 -1.35710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50341e+04 -8.06754e+04 1.03585e+06 3.02988e+02 -2.86140e+02 Constr. rmsd 3.20621e-06 DD step 35259999 vol min/aver 0.335 load imb.: force 5.6% pme mesh/force 1.199 Step Time 35260000 70520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37971e+03 2.40911e+04 1.68491e+04 1.80548e+02 2.84393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33553e+04 -1.98089e+03 -1.47801e+05 5.76446e+02 -1.34217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54723e+04 -7.87445e+04 1.03583e+06 3.05401e+02 -2.06530e+02 Constr. rmsd 3.13787e-06 DD step 35264999 vol min/aver 0.427 load imb.: force 5.3% pme mesh/force 1.261 Step Time 35265000 70530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23825e+03 2.41577e+04 1.69150e+04 2.03429e+02 2.82697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37507e+04 -1.79297e+03 -1.49018e+05 5.73230e+02 -1.35647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46935e+04 -8.09538e+04 1.03591e+06 3.01113e+02 1.83865e+02 Constr. rmsd 3.31636e-06 DD step 35269999 vol min/aver 0.337 load imb.: force 7.2% pme mesh/force 1.240 Step Time 35270000 70540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28271e+03 2.38502e+04 1.66308e+04 1.92556e+02 2.78827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35099e+04 -2.12610e+03 -1.48688e+05 5.66911e+02 -1.36012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47849e+04 -8.12271e+04 1.03630e+06 3.01616e+02 -1.32740e+02 Constr. rmsd 3.16668e-06 DD step 35274999 vol min/aver 0.347 load imb.: force 7.6% pme mesh/force 1.186 Step Time 35275000 70550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20905e+03 2.35817e+04 1.69590e+04 1.55766e+02 2.92780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33378e+04 -2.08994e+03 -1.49227e+05 5.87802e+02 -1.36233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39849e+04 -8.22482e+04 1.03633e+06 2.97212e+02 8.40354e+01 Constr. rmsd 3.07838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35279999 vol min/aver 0.294! load imb.: force 6.8% pme mesh/force 1.187 Step Time 35280000 70560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38600e+03 2.39600e+04 1.70371e+04 1.75107e+02 2.90596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36134e+04 -2.80186e+03 -1.47392e+05 5.56807e+02 -1.34786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49160e+04 -7.98705e+04 1.03657e+06 3.02338e+02 -5.34697e+01 Constr. rmsd 3.13906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35284999 vol min/aver 0.347! load imb.: force 8.8% pme mesh/force 1.252 Step Time 35285000 70570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32336e+03 2.41068e+04 1.68950e+04 1.65393e+02 2.83594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37896e+04 -1.97507e+03 -1.48649e+05 5.83988e+02 -1.35503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45569e+04 -8.09459e+04 1.03659e+06 3.00361e+02 -1.72949e+02 Constr. rmsd 3.23494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35289999 vol min/aver 0.308! load imb.: force 5.6% pme mesh/force 1.255 Step Time 35290000 70580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43651e+03 2.37675e+04 1.70093e+04 1.75827e+02 2.85038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34840e+04 -2.04737e+03 -1.48379e+05 5.56252e+02 -1.35115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51640e+04 -7.99507e+04 1.03679e+06 3.03704e+02 -3.27701e+02 Constr. rmsd 3.16429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35294999 vol min/aver 0.321! load imb.: force 8.0% pme mesh/force 1.195 Step Time 35295000 70590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38067e+03 2.40695e+04 1.70136e+04 1.56889e+02 2.80031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39192e+04 -2.18011e+03 -1.47912e+05 5.73872e+02 -1.35017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51878e+04 -7.98291e+04 1.03723e+06 3.03834e+02 2.62298e+02 Constr. rmsd 3.34566e-06 DD step 35299999 vol min/aver 0.306 load imb.: force 6.0% pme mesh/force 1.203 Step Time 35300000 70600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41957e+03 2.41662e+04 1.69799e+04 1.58216e+02 2.87090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35673e+04 -2.04545e+03 -1.48924e+05 5.47236e+02 -1.35394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48785e+04 -8.05158e+04 1.03759e+06 3.02132e+02 -1.03340e+02 Constr. rmsd 3.09905e-06 DD step 35304999 vol min/aver 0.321 load imb.: force 6.4% pme mesh/force 1.186 Step Time 35305000 70610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21570e+03 2.38898e+04 1.69214e+04 2.12036e+02 2.85751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36828e+04 -3.00017e+03 -1.48006e+05 5.76197e+02 -1.36016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52488e+04 -8.07675e+04 1.03776e+06 3.04170e+02 -2.41464e+02 Constr. rmsd 3.38175e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35309999 vol min/aver 0.311! load imb.: force 8.7% pme mesh/force 1.229 Step Time 35310000 70620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26670e+03 2.38558e+04 1.71325e+04 1.65429e+02 2.91519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33428e+04 -2.69148e+03 -1.48327e+05 5.71511e+02 -1.35454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54536e+04 -8.00004e+04 1.03754e+06 3.05298e+02 -2.83902e+02 Constr. rmsd 3.19003e-06 DD step 35314999 vol min/aver 0.346 load imb.: force 6.7% pme mesh/force 1.210 Step Time 35315000 70630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45489e+03 2.41754e+04 1.69194e+04 1.65680e+02 2.91007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35027e+04 -2.27672e+03 -1.48580e+05 5.51011e+02 -1.35183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50178e+04 -8.01654e+04 1.03780e+06 3.02898e+02 4.70403e+02 Constr. rmsd 3.19814e-06 DD step 35319999 vol min/aver 0.355 load imb.: force 5.7% pme mesh/force 1.200 Step Time 35320000 70640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31277e+03 2.41632e+04 1.67874e+04 1.71353e+02 2.80587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38468e+04 -2.32932e+03 -1.49418e+05 5.70582e+02 -1.36783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48048e+04 -8.19778e+04 1.03818e+06 3.01726e+02 4.67483e+01 Constr. rmsd 3.10841e-06 DD step 35324999 vol min/aver 0.319 load imb.: force 7.3% pme mesh/force 1.241 Step Time 35325000 70650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39317e+03 2.34960e+04 1.69671e+04 1.50484e+02 2.86935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34780e+04 -2.23113e+03 -1.48999e+05 5.55833e+02 -1.36276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56431e+04 -8.06330e+04 1.03811e+06 3.06341e+02 -4.44415e+02 Constr. rmsd 3.26837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35329999 vol min/aver 0.305! load imb.: force 7.3% pme mesh/force 1.241 Step Time 35330000 70660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59921e+03 2.44191e+04 1.69663e+04 1.86012e+02 2.72133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37511e+04 -2.88420e+03 -1.47199e+05 5.83257e+02 -1.34359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55763e+04 -7.87828e+04 1.03830e+06 3.05973e+02 -9.08331e+01 Constr. rmsd 3.17503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35334999 vol min/aver 0.305! load imb.: force 6.6% pme mesh/force 1.235 Step Time 35335000 70670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52807e+03 2.40398e+04 1.68489e+04 1.87692e+02 2.84470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37633e+04 -1.92601e+03 -1.48929e+05 5.61645e+02 -1.35608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47982e+04 -8.08095e+04 1.03855e+06 3.01690e+02 -1.11585e+02 Constr. rmsd 3.30417e-06 DD step 35339999 vol min/aver 0.305 load imb.: force 5.8% pme mesh/force 1.203 Step Time 35340000 70680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41964e+03 2.39472e+04 1.70676e+04 1.87676e+02 2.85647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36533e+04 -2.64235e+03 -1.47985e+05 5.77114e+02 -1.35224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53932e+04 -7.98313e+04 1.03866e+06 3.04965e+02 2.15335e+02 Constr. rmsd 3.18963e-06 DD step 35344999 vol min/aver 0.385 load imb.: force 10.4% pme mesh/force 1.219 Step Time 35345000 70690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36781e+03 2.40874e+04 1.68530e+04 1.82005e+02 2.73192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38626e+04 -2.56654e+03 -1.47380e+05 5.71155e+02 -1.35015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50826e+04 -7.99329e+04 1.03866e+06 3.03255e+02 1.05476e+02 Constr. rmsd 3.18311e-06 DD step 35349999 vol min/aver 0.387 load imb.: force 7.5% pme mesh/force 1.255 Step Time 35350000 70700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33970e+03 2.37722e+04 1.70885e+04 1.52956e+02 2.86719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34316e+04 -2.13291e+03 -1.48314e+05 5.44418e+02 -1.35114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48292e+04 -8.02845e+04 1.03864e+06 3.01860e+02 -1.78089e+02 Constr. rmsd 3.19195e-06 DD step 35354999 vol min/aver 0.342 load imb.: force 9.5% pme mesh/force 1.203 Step Time 35355000 70710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43123e+03 2.44070e+04 1.68997e+04 1.60096e+02 2.74933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36742e+04 -2.19468e+03 -1.47990e+05 5.77271e+02 -1.34635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50979e+04 -7.95368e+04 1.03892e+06 3.03340e+02 -5.05503e+01 Constr. rmsd 3.15100e-06 DD step 35359999 vol min/aver 0.394 load imb.: force 7.0% pme mesh/force 1.234 Step Time 35360000 70720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39563e+03 2.43821e+04 1.68485e+04 1.93675e+02 2.80218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36171e+04 -1.93846e+03 -1.49051e+05 5.95640e+02 -1.35389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55748e+04 -7.98145e+04 1.03913e+06 3.05965e+02 2.24636e+02 Constr. rmsd 3.32803e-06 DD step 35364999 vol min/aver 0.328 load imb.: force 5.9% pme mesh/force 1.232 Step Time 35365000 70730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43038e+03 2.39673e+04 1.69960e+04 1.99575e+02 2.90117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36499e+04 -2.39242e+03 -1.48221e+05 6.06928e+02 -1.35162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51484e+04 -8.00135e+04 1.03927e+06 3.03617e+02 2.26840e+02 Constr. rmsd 3.12458e-06 DD step 35369999 vol min/aver 0.402 load imb.: force 7.1% pme mesh/force 1.191 Step Time 35370000 70740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29103e+03 2.41668e+04 1.69416e+04 1.98397e+02 2.80617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38427e+04 -1.62138e+03 -1.48007e+05 5.70640e+02 -1.34496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49183e+04 -7.95779e+04 1.03902e+06 3.02351e+02 3.93162e+02 Constr. rmsd 3.18640e-06 DD step 35374999 vol min/aver 0.365 load imb.: force 7.6% pme mesh/force 1.230 Step Time 35375000 70750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41953e+03 2.41453e+04 1.69536e+04 1.74082e+02 2.76420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37654e+04 -1.82290e+03 -1.48987e+05 5.98126e+02 -1.35520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50815e+04 -8.04385e+04 1.03957e+06 3.03249e+02 5.03726e+01 Constr. rmsd 3.27956e-06 DD step 35379999 vol min/aver 0.416 load imb.: force 7.1% pme mesh/force 1.226 Step Time 35380000 70760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38314e+03 2.34270e+04 1.70090e+04 1.53691e+02 2.87530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33261e+04 -2.28546e+03 -1.48542e+05 5.86354e+02 -1.35719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53419e+04 -8.03772e+04 1.03972e+06 3.04683e+02 6.52948e+02 Constr. rmsd 3.15539e-06 DD step 35384999 vol min/aver 0.411 load imb.: force 5.6% pme mesh/force 1.215 Step Time 35385000 70770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34006e+03 2.39152e+04 1.68451e+04 1.65757e+02 2.87616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30899e+04 -2.17992e+03 -1.49063e+05 5.87274e+02 -1.35604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52165e+04 -8.03872e+04 1.03996e+06 3.03993e+02 2.53544e+02 Constr. rmsd 3.14227e-06 DD step 35389999 vol min/aver 0.408 load imb.: force 4.8% pme mesh/force 1.241 Step Time 35390000 70780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47924e+03 2.35250e+04 1.67970e+04 1.90696e+02 2.77509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35147e+04 -2.13779e+03 -1.48836e+05 5.90459e+02 -1.36131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49662e+04 -8.11646e+04 1.03997e+06 3.02614e+02 -1.55998e+02 Constr. rmsd 3.12151e-06 DD step 35394999 vol min/aver 0.363 load imb.: force 6.1% pme mesh/force 1.224 Step Time 35395000 70790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31871e+03 2.39484e+04 1.70049e+04 1.92255e+02 2.78860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39372e+04 -2.18331e+03 -1.47811e+05 5.76320e+02 -1.35102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55413e+04 -7.95607e+04 1.03997e+06 3.05780e+02 -3.25179e+01 Constr. rmsd 3.17007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35399999 vol min/aver 0.366! load imb.: force 7.7% pme mesh/force 1.200 Step Time 35400000 70800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32139e+03 2.40413e+04 1.70778e+04 1.62720e+02 2.89341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33098e+04 -2.45457e+03 -1.48152e+05 5.57243e+02 -1.34862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55696e+04 -7.92925e+04 1.04042e+06 3.05936e+02 2.42274e+01 Constr. rmsd 3.16447e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35404999 vol min/aver 0.310! load imb.: force 5.5% pme mesh/force 1.202 Step Time 35405000 70810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18270e+03 2.39033e+04 1.68634e+04 1.80681e+02 2.80349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35132e+04 -2.22175e+03 -1.48016e+05 5.42915e+02 -1.35274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48268e+04 -8.04477e+04 1.04034e+06 3.01847e+02 -2.81804e+02 Constr. rmsd 3.18775e-06 DD step 35409999 vol min/aver 0.304 load imb.: force 6.4% pme mesh/force 1.193 Step Time 35410000 70820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44839e+03 2.40015e+04 1.69319e+04 1.52884e+02 2.82554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38495e+04 -2.02475e+03 -1.48130e+05 5.92192e+02 -1.35052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48767e+04 -8.01752e+04 1.04069e+06 3.02121e+02 1.08432e+02 Constr. rmsd 3.09013e-06 DD step 35414999 vol min/aver 0.360 load imb.: force 4.9% pme mesh/force 1.204 Step Time 35415000 70830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30222e+03 2.40834e+04 1.68152e+04 1.77630e+02 2.81987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36843e+04 -2.65560e+03 -1.47975e+05 5.80774e+02 -1.35536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49865e+04 -8.05496e+04 1.04082e+06 3.02726e+02 -4.79732e+01 Constr. rmsd 3.19110e-06 DD step 35419999 vol min/aver 0.341 load imb.: force 8.6% pme mesh/force 1.272 Step Time 35420000 70840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31319e+03 2.43957e+04 1.67581e+04 1.90812e+02 2.87762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34522e+04 -3.06448e+03 -1.48031e+05 5.91110e+02 -1.35421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51612e+04 -8.02600e+04 1.04106e+06 3.03688e+02 -2.09196e+02 Constr. rmsd 3.27335e-06 DD step 35424999 vol min/aver 0.374 load imb.: force 6.3% pme mesh/force 1.180 Step Time 35425000 70850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37468e+03 2.36312e+04 1.70634e+04 1.54511e+02 2.85124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37851e+04 -2.38404e+03 -1.48996e+05 5.65092e+02 -1.36526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46863e+04 -8.18392e+04 1.04138e+06 3.01073e+02 -2.23359e+02 Constr. rmsd 3.15358e-06 DD step 35429999 vol min/aver 0.383 load imb.: force 7.3% pme mesh/force 1.187 Step Time 35430000 70860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29406e+03 2.44465e+04 1.69774e+04 1.90998e+02 2.89806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37056e+04 -2.60899e+03 -1.48026e+05 5.74445e+02 -1.34959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58202e+04 -7.91391e+04 1.04151e+06 3.07316e+02 1.95672e+02 Constr. rmsd 3.14159e-06 DD step 35434999 vol min/aver 0.405 load imb.: force 6.7% pme mesh/force 1.225 Step Time 35435000 70870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43475e+03 2.38157e+04 1.69428e+04 1.72522e+02 2.81788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35189e+04 -2.65303e+03 -1.47591e+05 5.76805e+02 -1.35003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51770e+04 -7.98257e+04 1.04127e+06 3.03775e+02 -3.33554e+02 Constr. rmsd 3.21720e-06 DD step 35439999 vol min/aver 0.389 load imb.: force 5.5% pme mesh/force 1.228 Step Time 35440000 70880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57134e+03 2.42014e+04 1.69189e+04 1.59922e+02 2.81392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37897e+04 -2.02439e+03 -1.48403e+05 5.82578e+02 -1.34969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56837e+04 -7.92855e+04 1.04150e+06 3.06565e+02 2.58266e+02 Constr. rmsd 3.20584e-06 DD step 35444999 vol min/aver 0.375 load imb.: force 7.4% pme mesh/force 1.166 Step Time 35445000 70890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23001e+03 2.41063e+04 1.67276e+04 1.61826e+02 2.78385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32819e+04 -2.41044e+03 -1.48603e+05 5.81396e+02 -1.35705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56538e+04 -8.00510e+04 1.04185e+06 3.06400e+02 -1.46848e+01 Constr. rmsd 3.27683e-06 DD step 35449999 vol min/aver 0.332 load imb.: force 5.7% pme mesh/force 1.198 Step Time 35450000 70900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30930e+03 2.43598e+04 1.68301e+04 1.74175e+02 2.84457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34692e+04 -1.97087e+03 -1.49024e+05 5.65250e+02 -1.35380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53350e+04 -8.00455e+04 1.04212e+06 3.04645e+02 6.77207e+02 Constr. rmsd 3.22172e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35454999 vol min/aver 0.296! load imb.: force 6.2% pme mesh/force 1.172 Step Time 35455000 70910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46016e+03 2.38835e+04 1.68081e+04 1.31973e+02 2.84648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34256e+04 -2.19805e+03 -1.49312e+05 6.04447e+02 -1.36201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47586e+04 -8.14422e+04 1.04214e+06 3.01471e+02 -2.73049e+02 Constr. rmsd 3.23957e-06 DD step 35459999 vol min/aver 0.352 load imb.: force 7.8% pme mesh/force 1.261 Step Time 35460000 70920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45066e+03 2.39927e+04 1.68892e+04 1.54332e+02 2.77484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34672e+04 -2.62771e+03 -1.47973e+05 5.61618e+02 -1.35245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54775e+04 -7.97672e+04 1.04237e+06 3.05429e+02 -3.09929e+02 Constr. rmsd 3.30992e-06 DD step 35464999 vol min/aver 0.345 load imb.: force 7.5% pme mesh/force 1.194 Step Time 35465000 70930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56988e+03 2.37546e+04 1.66925e+04 1.64151e+02 2.74869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32068e+04 -2.69015e+03 -1.48399e+05 5.78034e+02 -1.35788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50793e+04 -8.07086e+04 1.04241e+06 3.03237e+02 -2.96134e+02 Constr. rmsd 3.23409e-06 DD step 35469999 vol min/aver 0.384 load imb.: force 5.8% pme mesh/force 1.259 Step Time 35470000 70940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36842e+03 2.39732e+04 1.67579e+04 1.46419e+02 2.87022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33440e+04 -3.07339e+03 -1.48091e+05 5.39527e+02 -1.35853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55593e+04 -8.02934e+04 1.04256e+06 3.05880e+02 -3.27427e+02 Constr. rmsd 3.29324e-06 DD step 35474999 vol min/aver 0.398 load imb.: force 7.4% pme mesh/force 1.218 Step Time 35475000 70950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38356e+03 2.39461e+04 1.66711e+04 1.88432e+02 2.76099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31596e+04 -2.55238e+03 -1.48620e+05 5.49261e+02 -1.35833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53255e+04 -8.05074e+04 1.04284e+06 3.04593e+02 -1.30967e+02 Constr. rmsd 3.34433e-06 DD step 35479999 vol min/aver 0.395 load imb.: force 5.5% pme mesh/force 1.210 Step Time 35480000 70960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16001e+03 2.44702e+04 1.69123e+04 1.58744e+02 2.72772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37540e+04 -2.46320e+03 -1.48008e+05 5.95716e+02 -1.35201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53401e+04 -7.98607e+04 1.04298e+06 3.04673e+02 4.56892e+01 Constr. rmsd 3.19372e-06 DD step 35484999 vol min/aver 0.392 load imb.: force 5.4% pme mesh/force 1.240 Step Time 35485000 70970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41190e+03 2.41077e+04 1.67569e+04 1.81210e+02 2.95348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29452e+04 -2.34928e+03 -1.49146e+05 5.73809e+02 -1.35455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49839e+04 -8.04711e+04 1.04329e+06 3.02712e+02 9.97149e+01 Constr. rmsd 3.13827e-06 DD step 35489999 vol min/aver 0.376 load imb.: force 5.0% pme mesh/force 1.218 Step Time 35490000 70980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54778e+03 2.46156e+04 1.68083e+04 1.34378e+02 2.80648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33929e+04 -2.39349e+03 -1.48184e+05 5.63343e+02 -1.34495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50607e+04 -7.94342e+04 1.04324e+06 3.03134e+02 -3.89513e+02 Constr. rmsd 3.23460e-06 DD step 35494999 vol min/aver 0.326 load imb.: force 6.4% pme mesh/force 1.207 Step Time 35495000 70990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38348e+03 2.35988e+04 1.71059e+04 1.69497e+02 2.81661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35265e+04 -2.50601e+03 -1.48230e+05 5.65102e+02 -1.35623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57415e+04 -7.98814e+04 1.04358e+06 3.06883e+02 1.38224e+02 Constr. rmsd 3.19120e-06 DD step 35499999 vol min/aver 0.338 load imb.: force 6.5% pme mesh/force 1.189 Step Time 35500000 71000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33776e+03 2.41311e+04 1.70309e+04 1.79667e+02 2.84348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32364e+04 -2.30238e+03 -1.48521e+05 5.58428e+02 -1.34978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58187e+04 -7.91595e+04 1.04365e+06 3.07308e+02 9.23406e+01 Constr. rmsd 3.21833e-06 DD step 35504999 vol min/aver 0.383 load imb.: force 7.7% pme mesh/force 1.191 Step Time 35505000 71010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32618e+03 2.39731e+04 1.69704e+04 1.92847e+02 2.92617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36064e+04 -2.30585e+03 -1.48516e+05 5.87198e+02 -1.35452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48218e+04 -8.06301e+04 1.04392e+06 3.01819e+02 3.12581e+01 Constr. rmsd 3.02563e-06 DD step 35509999 vol min/aver 0.387 load imb.: force 5.0% pme mesh/force 1.217 Step Time 35510000 71020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43253e+03 2.41863e+04 1.65878e+04 1.72442e+02 2.80416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33895e+04 -1.94258e+03 -1.49287e+05 5.44192e+02 -1.35891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49402e+04 -8.09511e+04 1.04408e+06 3.02471e+02 3.27560e+02 Constr. rmsd 3.14281e-06 DD step 35514999 vol min/aver 0.322 load imb.: force 5.9% pme mesh/force 1.223 Step Time 35515000 71030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28467e+03 2.44786e+04 1.66894e+04 1.53229e+02 2.93279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33067e+04 -2.31550e+03 -1.49088e+05 5.25984e+02 -1.35645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45632e+04 -8.10821e+04 1.04433e+06 3.00396e+02 4.63992e+01 Constr. rmsd 3.04844e-06 DD step 35519999 vol min/aver 0.343 load imb.: force 8.0% pme mesh/force 1.203 Step Time 35520000 71040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35347e+03 2.39756e+04 1.68063e+04 1.93015e+02 2.82523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36712e+04 -2.69262e+03 -1.48648e+05 5.84381e+02 -1.36274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51984e+04 -8.10758e+04 1.04442e+06 3.03893e+02 -9.45145e+00 Constr. rmsd 3.13608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35524999 vol min/aver 0.324! load imb.: force 6.6% pme mesh/force 1.234 Step Time 35525000 71050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42100e+03 2.44165e+04 1.65691e+04 1.56592e+02 2.87309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36749e+04 -1.89437e+03 -1.48412e+05 6.08653e+02 -1.34936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50662e+04 -7.98700e+04 1.04434e+06 3.03165e+02 1.60258e+02 Constr. rmsd 3.25980e-06 DD step 35529999 vol min/aver 0.358 load imb.: force 7.9% pme mesh/force 1.201 Step Time 35530000 71060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28359e+03 2.37204e+04 1.67348e+04 1.74693e+02 2.83439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37246e+04 -2.00917e+03 -1.49693e+05 5.53690e+02 -1.37125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49170e+04 -8.22080e+04 1.04469e+06 3.02343e+02 -2.75793e+02 Constr. rmsd 3.31122e-06 DD step 35534999 vol min/aver 0.400 load imb.: force 6.3% pme mesh/force 1.199 Step Time 35535000 71070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31551e+03 2.42689e+04 1.68813e+04 1.72189e+02 2.76882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36482e+04 -2.55291e+03 -1.47823e+05 5.62769e+02 -1.35055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56556e+04 -7.93993e+04 1.04467e+06 3.06410e+02 1.44652e+02 Constr. rmsd 3.32179e-06 DD step 35539999 vol min/aver 0.431 load imb.: force 6.7% pme mesh/force 1.228 Step Time 35540000 71080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51621e+03 2.41557e+04 1.70678e+04 1.61845e+02 2.82088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33205e+04 -2.80803e+03 -1.47884e+05 5.77213e+02 -1.34713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50686e+04 -7.96440e+04 1.04487e+06 3.03178e+02 -1.76862e+02 Constr. rmsd 3.28871e-06 DD step 35544999 vol min/aver 0.396 load imb.: force 5.9% pme mesh/force 1.222 Step Time 35545000 71090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33585e+03 2.43740e+04 1.67661e+04 1.53844e+02 2.83463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33517e+04 -1.65318e+03 -1.49279e+05 5.58454e+02 -1.35261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55081e+04 -7.97532e+04 1.04501e+06 3.05598e+02 1.20153e+02 Constr. rmsd 3.13451e-06 DD step 35549999 vol min/aver 0.364 load imb.: force 5.8% pme mesh/force 1.224 Step Time 35550000 71100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44846e+03 2.40677e+04 1.68373e+04 1.82697e+02 2.84368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34486e+04 -1.88312e+03 -1.49064e+05 5.97444e+02 -1.35419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52342e+04 -8.01848e+04 1.04520e+06 3.04090e+02 1.15446e+02 Constr. rmsd 3.22926e-06 DD step 35554999 vol min/aver 0.425 load imb.: force 5.4% pme mesh/force 1.222 Step Time 35555000 71110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44797e+03 2.40511e+04 1.68128e+04 1.51381e+02 2.88080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34527e+04 -2.32056e+03 -1.48908e+05 5.68445e+02 -1.35769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44550e+04 -8.13140e+04 1.04543e+06 2.99800e+02 3.19214e+02 Constr. rmsd 3.17599e-06 DD step 35559999 vol min/aver 0.372 load imb.: force 5.5% pme mesh/force 1.227 Step Time 35560000 71120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36769e+03 2.36750e+04 1.68553e+04 1.78104e+02 2.77887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34045e+04 -2.53034e+03 -1.48927e+05 5.34620e+02 -1.36472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47923e+04 -8.16802e+04 1.04548e+06 3.01657e+02 -6.66771e+01 Constr. rmsd 3.14685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35564999 vol min/aver 0.313! load imb.: force 8.6% pme mesh/force 1.162 Step Time 35565000 71130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27829e+03 2.37876e+04 1.68411e+04 1.89816e+02 2.87003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33686e+04 -2.16714e+03 -1.49202e+05 5.50486e+02 -1.36220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51069e+04 -8.11135e+04 1.04574e+06 3.03389e+02 7.32705e+01 Constr. rmsd 3.24055e-06 DD step 35569999 vol min/aver 0.411 load imb.: force 8.5% pme mesh/force 1.214 Step Time 35570000 71140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37888e+03 2.42921e+04 1.67483e+04 1.43467e+02 2.70266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34156e+04 -2.40731e+03 -1.48917e+05 5.19349e+02 -1.35955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53022e+04 -8.06529e+04 1.04600e+06 3.04464e+02 -3.35703e+02 Constr. rmsd 3.42971e-06 DD step 35574999 vol min/aver 0.411 load imb.: force 7.0% pme mesh/force 1.174 Step Time 35575000 71150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32763e+03 2.36770e+04 1.66551e+04 1.70037e+02 2.83303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31953e+04 -1.99098e+03 -1.49861e+05 5.86396e+02 -1.36798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39411e+04 -8.28573e+04 1.04606e+06 2.96971e+02 2.74527e+02 Constr. rmsd 2.99100e-06 DD step 35579999 vol min/aver 0.361 load imb.: force 5.7% pme mesh/force 1.212 Step Time 35580000 71160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32675e+03 2.43556e+04 1.66779e+04 1.94926e+02 2.83449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29886e+04 -2.55650e+03 -1.48752e+05 5.82657e+02 -1.35325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51751e+04 -8.01495e+04 1.04618e+06 3.03764e+02 -4.13583e+02 Constr. rmsd 3.20099e-06 DD step 35584999 vol min/aver 0.356 load imb.: force 5.6% pme mesh/force 1.229 Step Time 35585000 71170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46040e+03 2.37653e+04 1.67254e+04 1.68612e+02 2.91858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31801e+04 -2.26445e+03 -1.48944e+05 5.96523e+02 -1.35753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55812e+04 -8.01722e+04 1.04621e+06 3.06000e+02 3.64056e+02 Constr. rmsd 3.18455e-06 DD step 35589999 vol min/aver 0.361 load imb.: force 6.7% pme mesh/force 1.205 Step Time 35590000 71180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24251e+03 2.37804e+04 1.69154e+04 1.50573e+02 2.85897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30426e+04 -2.02776e+03 -1.49707e+05 5.82754e+02 -1.36246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52050e+04 -8.10414e+04 1.04670e+06 3.03929e+02 4.95487e+02 Constr. rmsd 3.29250e-06 DD step 35594999 vol min/aver 0.396 load imb.: force 6.5% pme mesh/force 1.238 Step Time 35595000 71190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24848e+03 2.39727e+04 1.69048e+04 1.46133e+02 2.77320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31385e+04 -2.39611e+03 -1.49628e+05 5.97117e+02 -1.36520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48410e+04 -8.16794e+04 1.04687e+06 3.01925e+02 -5.63968e+02 Constr. rmsd 3.17711e-06 DD step 35599999 vol min/aver 0.384 load imb.: force 7.8% pme mesh/force 1.235 Step Time 35600000 71200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33458e+03 2.38804e+04 1.67119e+04 1.79129e+02 2.73707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36907e+04 -1.86963e+03 -1.50148e+05 5.93569e+02 -1.37272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45677e+04 -8.27043e+04 1.04689e+06 3.00420e+02 -1.76915e+02 Constr. rmsd 3.04032e-06 DD step 35604999 vol min/aver 0.372 load imb.: force 7.5% pme mesh/force 1.260 Step Time 35605000 71210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37180e+03 2.40862e+04 1.68972e+04 1.68124e+02 2.78623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34589e+04 -2.76949e+03 -1.48246e+05 5.85555e+02 -1.35579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53994e+04 -8.01798e+04 1.04709e+06 3.04999e+02 6.48864e+01 Constr. rmsd 3.17928e-06 DD step 35609999 vol min/aver 0.360 load imb.: force 5.7% pme mesh/force 1.231 Step Time 35610000 71220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34988e+03 2.38896e+04 1.68532e+04 1.72480e+02 2.85714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35492e+04 -2.26118e+03 -1.49099e+05 5.68637e+02 -1.36219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48325e+04 -8.13861e+04 1.04723e+06 3.01878e+02 1.14692e+02 Constr. rmsd 3.21393e-06 DD step 35614999 vol min/aver 0.375 load imb.: force 6.0% pme mesh/force 1.264 Step Time 35615000 71230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37864e+03 2.37257e+04 1.70102e+04 1.90875e+02 2.79651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38864e+04 -3.08397e+03 -1.47772e+05 5.97731e+02 -1.36042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48791e+04 -8.11632e+04 1.04730e+06 3.02135e+02 -3.88542e+02 Constr. rmsd 3.17869e-06 DD step 35619999 vol min/aver 0.352 load imb.: force 6.6% pme mesh/force 1.234 Step Time 35620000 71240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44511e+03 2.38685e+04 1.70641e+04 1.69517e+02 2.88734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34171e+04 -2.73500e+03 -1.48631e+05 5.77631e+02 -1.35771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46909e+04 -8.10798e+04 1.04753e+06 3.01099e+02 -5.80437e+02 Constr. rmsd 3.14836e-06 DD step 35624999 vol min/aver 0.363 load imb.: force 12.6% pme mesh/force 1.141 Step Time 35625000 71250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28874e+03 2.41180e+04 1.71341e+04 1.76246e+02 2.86386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37142e+04 -2.82505e+03 -1.48187e+05 5.65219e+02 -1.35580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54099e+04 -8.01703e+04 1.04761e+06 3.05057e+02 -3.24442e+02 Constr. rmsd 3.14136e-06 DD step 35629999 vol min/aver 0.341 load imb.: force 5.6% pme mesh/force 1.222 Step Time 35630000 71260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26789e+03 2.36543e+04 1.68466e+04 1.68915e+02 2.78792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34158e+04 -2.32041e+03 -1.49496e+05 5.64774e+02 -1.36941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42433e+04 -8.26982e+04 1.04784e+06 2.98634e+02 -2.00382e+02 Constr. rmsd 3.09078e-06 DD step 35634999 vol min/aver 0.346 load imb.: force 9.7% pme mesh/force 1.158 Step Time 35635000 71270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33174e+03 2.38710e+04 1.70150e+04 1.91828e+02 2.80255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37533e+04 -2.15629e+03 -1.49157e+05 5.68459e+02 -1.36286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52296e+04 -8.10563e+04 1.04807e+06 3.04065e+02 1.08790e+02 Constr. rmsd 3.26583e-06 DD step 35639999 vol min/aver 0.378 load imb.: force 5.6% pme mesh/force 1.188 Step Time 35640000 71280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40390e+03 2.40300e+04 1.71497e+04 1.77479e+02 2.88235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35934e+04 -2.19427e+03 -1.48660e+05 5.76918e+02 -1.35227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56338e+04 -7.95933e+04 1.04815e+06 3.06290e+02 -1.09382e+02 Constr. rmsd 3.22607e-06 DD step 35644999 vol min/aver 0.311 load imb.: force 6.2% pme mesh/force 1.216 Step Time 35645000 71290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24667e+03 2.43438e+04 1.69680e+04 1.37804e+02 2.76372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39296e+04 -2.19026e+03 -1.47855e+05 5.95767e+02 -1.34919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61024e+04 -7.88169e+04 1.04821e+06 3.08870e+02 1.36595e+02 Constr. rmsd 3.47718e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35649999 vol min/aver 0.313! load imb.: force 6.7% pme mesh/force 1.198 Step Time 35650000 71300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33497e+03 2.40277e+04 1.70627e+04 1.59505e+02 2.81844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36822e+04 -2.57526e+03 -1.48400e+05 6.17732e+02 -1.35636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47512e+04 -8.08852e+04 1.04862e+06 3.01431e+02 2.51030e+01 Constr. rmsd 2.94429e-06 DD step 35654999 vol min/aver 0.316 load imb.: force 4.6% pme mesh/force 1.252 Step Time 35655000 71310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47619e+03 2.42459e+04 1.67925e+04 1.71680e+02 2.71319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33058e+04 -3.05184e+03 -1.47718e+05 5.46444e+02 -1.35129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49375e+04 -8.01918e+04 1.04859e+06 3.02456e+02 1.85681e+02 Constr. rmsd 3.06127e-06 DD step 35659999 vol min/aver 0.316 load imb.: force 6.7% pme mesh/force 1.213 Step Time 35660000 71320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48054e+03 2.45018e+04 1.69186e+04 1.74311e+02 2.78229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33913e+04 -2.06746e+03 -1.48962e+05 6.09116e+02 -1.34954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56287e+04 -7.93258e+04 1.04900e+06 3.06262e+02 -1.18733e+02 Constr. rmsd 3.06006e-06 DD step 35664999 vol min/aver 0.308 load imb.: force 6.6% pme mesh/force 1.228 Step Time 35665000 71330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32874e+03 2.41913e+04 1.68261e+04 1.71042e+02 2.78309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33684e+04 -2.66258e+03 -1.49340e+05 5.34339e+02 -1.36537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48325e+04 -8.17043e+04 1.04905e+06 3.01878e+02 -3.69852e+02 Constr. rmsd 3.23519e-06 DD step 35669999 vol min/aver 0.357 load imb.: force 4.8% pme mesh/force 1.233 Step Time 35670000 71340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21015e+03 2.36931e+04 1.70874e+04 1.60264e+02 2.85558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36864e+04 -2.41207e+03 -1.48446e+05 6.02142e+02 -1.35936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46599e+04 -8.12764e+04 1.04896e+06 3.00928e+02 -2.42307e+02 Constr. rmsd 3.11260e-06 DD step 35674999 vol min/aver 0.348 load imb.: force 6.6% pme mesh/force 1.244 Step Time 35675000 71350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39207e+03 2.44296e+04 1.69796e+04 1.84284e+02 2.75247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35918e+04 -2.23926e+03 -1.48493e+05 5.40089e+02 -1.35046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45840e+04 -8.04619e+04 1.04907e+06 3.00510e+02 -3.53917e+02 Constr. rmsd 3.07221e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35679999 vol min/aver 0.297! load imb.: force 6.0% pme mesh/force 1.229 Step Time 35680000 71360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46781e+03 2.41069e+04 1.69585e+04 1.72538e+02 2.77323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34333e+04 -3.05531e+03 -1.47843e+05 6.05128e+02 -1.35247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42921e+04 -8.09550e+04 1.04941e+06 2.98903e+02 -2.33309e+02 Constr. rmsd 3.18826e-06 DD step 35684999 vol min/aver 0.336 load imb.: force 8.5% pme mesh/force 1.198 Step Time 35685000 71370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48529e+03 2.36408e+04 1.71785e+04 1.69337e+02 2.92166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39298e+04 -1.77385e+03 -1.48920e+05 5.90076e+02 -1.35638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48575e+04 -8.07807e+04 1.04942e+06 3.02016e+02 2.69457e+02 Constr. rmsd 3.10712e-06 DD step 35689999 vol min/aver 0.346 load imb.: force 6.3% pme mesh/force 1.206 Step Time 35690000 71380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23269e+03 2.39357e+04 1.69896e+04 1.72787e+02 2.80940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36975e+04 -2.29520e+03 -1.48482e+05 5.69841e+02 -1.35765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41036e+04 -8.16615e+04 1.04957e+06 2.97866e+02 -2.85198e+02 Constr. rmsd 3.14726e-06 Writing checkpoint, step 35692700 at Wed Mar 8 02:12:19 2023 DD step 35694999 vol min/aver 0.352 load imb.: force 7.3% pme mesh/force 1.215 Step Time 35695000 71390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40415e+03 2.38181e+04 1.71140e+04 1.54154e+02 2.92965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37248e+04 -2.13588e+03 -1.48533e+05 6.01271e+02 -1.35372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51627e+04 -8.02096e+04 1.04952e+06 3.03696e+02 1.64765e+02 Constr. rmsd 3.12015e-06 DD step 35699999 vol min/aver 0.310 load imb.: force 8.3% pme mesh/force 1.183 Step Time 35700000 71400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40150e+03 2.39218e+04 1.67945e+04 1.77472e+02 2.83862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36547e+04 -2.23304e+03 -1.48642e+05 5.80808e+02 -1.35816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41063e+04 -8.17093e+04 1.04989e+06 2.97880e+02 1.42645e+02 Constr. rmsd 3.17573e-06 DD step 35704999 vol min/aver 0.305 load imb.: force 7.9% pme mesh/force 1.196 Step Time 35705000 71410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42007e+03 2.37542e+04 1.69379e+04 1.78709e+02 2.86331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38288e+04 -2.27219e+03 -1.47880e+05 5.73606e+02 -1.35253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51498e+04 -8.01037e+04 1.05012e+06 3.03625e+02 -4.62702e+01 Constr. rmsd 3.12972e-06 DD step 35709999 vol min/aver 0.315 load imb.: force 6.0% pme mesh/force 1.210 Step Time 35710000 71420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34999e+03 2.38152e+04 1.69037e+04 1.70504e+02 2.88318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36716e+04 -2.75694e+03 -1.47961e+05 6.08192e+02 -1.35658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41650e+04 -8.14934e+04 1.05019e+06 2.98204e+02 2.23838e+02 Constr. rmsd 3.14103e-06 DD step 35714999 vol min/aver 0.342 load imb.: force 6.5% pme mesh/force 1.204 Step Time 35715000 71430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58143e+03 2.39412e+04 1.67550e+04 1.47369e+02 2.95183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33505e+04 -2.24347e+03 -1.48200e+05 5.93114e+02 -1.34824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55103e+04 -7.93137e+04 1.05029e+06 3.05610e+02 4.99438e+01 Constr. rmsd 3.33501e-06 DD step 35719999 vol min/aver 0.328 load imb.: force 5.8% pme mesh/force 1.225 Step Time 35720000 71440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43867e+03 2.37939e+04 1.69456e+04 1.67374e+02 2.82042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35799e+04 -2.36921e+03 -1.48778e+05 5.84981e+02 -1.35976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46483e+04 -8.13276e+04 1.05082e+06 3.00864e+02 -6.81338e+01 Constr. rmsd 3.16749e-06 DD step 35724999 vol min/aver 0.323 load imb.: force 6.4% pme mesh/force 1.246 Step Time 35725000 71450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42944e+03 2.42179e+04 1.67875e+04 1.74405e+02 2.74836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39156e+04 -2.29422e+03 -1.47439e+05 5.72581e+02 -1.34719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53964e+04 -7.93226e+04 1.05075e+06 3.04983e+02 1.72517e+02 Constr. rmsd 3.30009e-06 DD step 35729999 vol min/aver 0.318 load imb.: force 7.0% pme mesh/force 1.224 Step Time 35730000 71460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47380e+03 2.39327e+04 1.69418e+04 1.72757e+02 2.85583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36150e+04 -2.21358e+03 -1.48067e+05 5.66579e+02 -1.34952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50272e+04 -7.99250e+04 1.05091e+06 3.02950e+02 -2.46117e+02 Constr. rmsd 3.24671e-06 DD step 35734999 vol min/aver 0.320 load imb.: force 9.2% pme mesh/force 1.205 Step Time 35735000 71470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39627e+03 2.42074e+04 1.68238e+04 1.69781e+02 2.82012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37437e+04 -2.40572e+03 -1.48359e+05 5.52768e+02 -1.35538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47574e+04 -8.07806e+04 1.05126e+06 3.01465e+02 2.44455e+02 Constr. rmsd 3.14348e-06 DD step 35739999 vol min/aver 0.320 load imb.: force 8.5% pme mesh/force 1.203 Step Time 35740000 71480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36979e+03 2.42545e+04 1.68981e+04 1.77520e+02 2.85309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35777e+04 -2.21078e+03 -1.48051e+05 5.69985e+02 -1.34717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56938e+04 -7.90231e+04 1.05126e+06 3.06620e+02 2.42260e+01 Constr. rmsd 3.25872e-06 DD step 35744999 vol min/aver 0.295 load imb.: force 6.7% pme mesh/force 1.205 Step Time 35745000 71490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33404e+03 2.38821e+04 1.68052e+04 1.81581e+02 2.83281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32798e+04 -2.53668e+03 -1.48509e+05 5.54652e+02 -1.35735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45535e+04 -8.11813e+04 1.05144e+06 3.00343e+02 7.34592e+01 Constr. rmsd 3.21623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35749999 vol min/aver 0.298! load imb.: force 7.0% pme mesh/force 1.225 Step Time 35750000 71500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55721e+03 2.43037e+04 1.67124e+04 1.75187e+02 2.71674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34224e+04 -2.48223e+03 -1.48715e+05 5.81910e+02 -1.35573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56576e+04 -7.99152e+04 1.05179e+06 3.06421e+02 -4.71158e+02 Constr. rmsd 3.19217e-06 DD step 35754999 vol min/aver 0.302 load imb.: force 15.6% pme mesh/force 1.063 Step Time 35755000 71510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45374e+03 2.38044e+04 1.69193e+04 1.64756e+02 2.88118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35926e+04 -2.73853e+03 -1.48144e+05 5.57017e+02 -1.35695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49495e+04 -8.07453e+04 1.05177e+06 3.02522e+02 -1.66706e+01 Constr. rmsd 3.19188e-06 DD step 35759999 vol min/aver 0.321 load imb.: force 6.2% pme mesh/force 1.186 Step Time 35760000 71520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43567e+03 2.40634e+04 1.67819e+04 1.70799e+02 2.85340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33232e+04 -2.12522e+03 -1.48921e+05 5.64227e+02 -1.35500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58435e+04 -7.96562e+04 1.05190e+06 3.07444e+02 8.66615e+01 Constr. rmsd 3.24633e-06 DD step 35764999 vol min/aver 0.308 load imb.: force 7.1% pme mesh/force 1.259 Step Time 35765000 71530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43619e+03 2.42058e+04 1.68300e+04 1.77480e+02 2.76491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31563e+04 -2.26706e+03 -1.48831e+05 5.70525e+02 -1.35269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60189e+04 -7.92506e+04 1.05207e+06 3.08410e+02 -4.39826e+01 Constr. rmsd 3.25661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35769999 vol min/aver 0.292! load imb.: force 8.2% pme mesh/force 1.237 Step Time 35770000 71540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51412e+03 2.41378e+04 1.68611e+04 1.62796e+02 2.80745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30629e+04 -2.47275e+03 -1.49248e+05 5.24475e+02 -1.35776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58160e+04 -7.99604e+04 1.05242e+06 3.07293e+02 -3.31323e+02 Constr. rmsd 3.11186e-06 DD step 35774999 vol min/aver 0.322 load imb.: force 5.9% pme mesh/force 1.191 Step Time 35775000 71550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33457e+03 2.40870e+04 1.68721e+04 1.72117e+02 2.95123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33185e+04 -2.87013e+03 -1.47959e+05 5.40399e+02 -1.35190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56221e+04 -7.95680e+04 1.05251e+06 3.06226e+02 3.22679e+01 Constr. rmsd 3.17132e-06 DD step 35779999 vol min/aver 0.314 load imb.: force 5.7% pme mesh/force 1.212 Step Time 35780000 71560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32724e+03 2.37487e+04 1.68536e+04 1.86423e+02 2.75450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35366e+04 -2.46108e+03 -1.48482e+05 5.69959e+02 -1.36039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58084e+04 -8.02309e+04 1.05265e+06 3.07251e+02 -3.84237e+02 Constr. rmsd 3.20747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35784999 vol min/aver 0.297! load imb.: force 7.8% pme mesh/force 1.180 Step Time 35785000 71570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30958e+03 2.42043e+04 1.67708e+04 1.42724e+02 2.85356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32622e+04 -2.40458e+03 -1.48849e+05 5.53055e+02 -1.35682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53975e+04 -8.02840e+04 1.05287e+06 3.04989e+02 2.17416e+02 Constr. rmsd 3.17598e-06 DD step 35789999 vol min/aver 0.310 load imb.: force 5.7% pme mesh/force 1.197 Step Time 35790000 71580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55274e+03 2.37605e+04 1.67808e+04 2.03833e+02 2.74776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35690e+04 -2.33999e+03 -1.48408e+05 5.39065e+02 -1.35732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53211e+04 -8.04114e+04 1.05273e+06 3.04568e+02 -1.97629e+02 Constr. rmsd 3.37084e-06 DD step 35794999 vol min/aver 0.338 load imb.: force 6.7% pme mesh/force 1.210 Step Time 35795000 71590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45319e+03 2.39626e+04 1.69717e+04 1.91013e+02 2.74167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38440e+04 -2.28114e+03 -1.47980e+05 5.48189e+02 -1.35237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50489e+04 -8.01879e+04 1.05285e+06 3.03070e+02 2.83151e+01 Constr. rmsd 3.14452e-06 DD step 35799999 vol min/aver 0.319 load imb.: force 6.8% pme mesh/force 1.240 Step Time 35800000 71600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44994e+03 2.43485e+04 1.68803e+04 2.08393e+02 2.78552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36564e+04 -2.09077e+03 -1.47908e+05 5.46871e+02 -1.34436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55327e+04 -7.89034e+04 1.05305e+06 3.05733e+02 -3.84234e+01 Constr. rmsd 3.18779e-06 DD step 35804999 vol min/aver 0.306 load imb.: force 8.6% pme mesh/force 1.199 Step Time 35805000 71610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49949e+03 2.37234e+04 1.69066e+04 1.58801e+02 2.82909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37323e+04 -1.98714e+03 -1.47787e+05 5.59641e+02 -1.34829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56963e+04 -7.91327e+04 1.05329e+06 3.06634e+02 3.25941e+02 Constr. rmsd 3.17641e-06 DD step 35809999 vol min/aver 0.349 load imb.: force 6.5% pme mesh/force 1.264 Step Time 35810000 71620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50487e+03 2.44855e+04 1.68916e+04 1.93324e+02 2.84229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36239e+04 -2.89303e+03 -1.47408e+05 5.54975e+02 -1.34453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56108e+04 -7.88421e+04 1.05363e+06 3.06163e+02 -6.70897e+02 Constr. rmsd 3.06688e-06 DD step 35814999 vol min/aver 0.321 load imb.: force 7.7% pme mesh/force 1.177 Step Time 35815000 71630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29578e+03 2.38390e+04 1.67341e+04 1.59738e+02 2.86657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34798e+04 -2.17699e+03 -1.48796e+05 5.61285e+02 -1.35996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50225e+04 -8.09737e+04 1.05365e+06 3.02925e+02 -4.63387e+02 Constr. rmsd 3.28100e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35819999 vol min/aver 0.290! load imb.: force 9.2% pme mesh/force 1.144 Step Time 35820000 71640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37531e+03 2.39110e+04 1.67248e+04 1.86098e+02 2.82661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41938e+04 -2.20173e+03 -1.47643e+05 5.69472e+02 -1.35446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52460e+04 -8.01995e+04 1.05369e+06 3.04155e+02 -7.76336e+01 Constr. rmsd 3.14204e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35824999 vol min/aver 0.292! load imb.: force 7.9% pme mesh/force 1.167 Step Time 35825000 71650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35497e+03 2.40385e+04 1.72092e+04 1.85516e+02 2.82820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40267e+04 -1.73825e+03 -1.48480e+05 5.69300e+02 -1.35059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51620e+04 -7.98968e+04 1.05402e+06 3.03693e+02 3.05703e+02 Constr. rmsd 3.16476e-06 DD step 35829999 vol min/aver 0.319 load imb.: force 7.3% pme mesh/force 1.240 Step Time 35830000 71660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26129e+03 2.40843e+04 1.68426e+04 1.45949e+02 2.87771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38028e+04 -1.88534e+03 -1.49017e+05 6.07041e+02 -1.35887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44704e+04 -8.14162e+04 1.05395e+06 2.99885e+02 2.64008e+01 Constr. rmsd 3.19106e-06 DD step 35834999 vol min/aver 0.329 load imb.: force 6.8% pme mesh/force 1.215 Step Time 35835000 71670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54223e+03 2.41266e+04 1.68087e+04 1.77822e+02 2.87683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37422e+04 -2.04297e+03 -1.48637e+05 5.49053e+02 -1.35341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50485e+04 -8.02929e+04 1.05434e+06 3.03068e+02 1.06017e+02 Constr. rmsd 3.07623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35839999 vol min/aver 0.298! load imb.: force 7.6% pme mesh/force 1.180 Step Time 35840000 71680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45058e+03 2.39619e+04 1.69111e+04 1.63615e+02 2.82974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35388e+04 -2.56590e+03 -1.47946e+05 5.86714e+02 -1.35147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57977e+04 -7.93494e+04 1.05433e+06 3.07192e+02 -3.49453e+02 Constr. rmsd 3.27982e-06 DD step 35844999 vol min/aver 0.300 load imb.: force 8.9% pme mesh/force 1.151 Step Time 35845000 71690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44111e+03 2.34954e+04 1.69511e+04 1.58256e+02 2.78754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36964e+04 -1.85779e+03 -1.48915e+05 5.57486e+02 -1.36079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45514e+04 -8.15273e+04 1.05453e+06 3.00331e+02 -1.10001e+02 Constr. rmsd 3.13142e-06 DD step 35849999 vol min/aver 0.348 load imb.: force 8.9% pme mesh/force 1.199 Step Time 35850000 71700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42146e+03 2.39960e+04 1.70253e+04 1.75066e+02 2.79752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35076e+04 -2.34711e+03 -1.48322e+05 5.80968e+02 -1.35181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54777e+04 -7.97029e+04 1.05473e+06 3.05430e+02 -3.27119e+02 Constr. rmsd 3.28092e-06 DD step 35854999 vol min/aver 0.319 load imb.: force 7.6% pme mesh/force 1.218 Step Time 35855000 71710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29770e+03 2.35939e+04 1.68767e+04 1.85899e+02 2.81054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35020e+04 -2.50293e+03 -1.48267e+05 5.87659e+02 -1.35919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52370e+04 -8.06823e+04 1.05498e+06 3.04105e+02 3.24147e+02 Constr. rmsd 3.24128e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35859999 vol min/aver 0.310! load imb.: force 6.2% pme mesh/force 1.248 Step Time 35860000 71720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37143e+03 2.40944e+04 1.68265e+04 1.72016e+02 2.76832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34315e+04 -1.99180e+03 -1.49000e+05 6.03940e+02 -1.35586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45833e+04 -8.10031e+04 1.05503e+06 3.00506e+02 6.29613e+01 Constr. rmsd 3.16101e-06 DD step 35864999 vol min/aver 0.334 load imb.: force 5.7% pme mesh/force 1.234 Step Time 35865000 71730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37086e+03 2.38026e+04 1.69338e+04 1.94171e+02 2.79191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38399e+04 -1.85735e+03 -1.49196e+05 5.47240e+02 -1.36252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55290e+04 -8.07233e+04 1.05526e+06 3.05713e+02 2.31678e+02 Constr. rmsd 3.10770e-06 DD step 35869999 vol min/aver 0.348 load imb.: force 9.0% pme mesh/force 1.211 Step Time 35870000 71740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23955e+03 2.38681e+04 1.68764e+04 1.95789e+02 2.85301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35155e+04 -2.94136e+03 -1.48010e+05 5.33964e+02 -1.35900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53731e+04 -8.05271e+04 1.05545e+06 3.04855e+02 5.96014e+01 Constr. rmsd 3.29320e-06 DD step 35874999 vol min/aver 0.340 load imb.: force 6.0% pme mesh/force 1.212 Step Time 35875000 71750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37727e+03 2.40433e+04 1.68442e+04 1.61936e+02 2.75422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36011e+04 -1.77364e+03 -1.48257e+05 5.80679e+02 -1.34870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54002e+04 -7.94700e+04 1.05529e+06 3.05004e+02 1.39644e+01 Constr. rmsd 3.25565e-06 DD step 35879999 vol min/aver 0.404 load imb.: force 5.2% pme mesh/force 1.216 Step Time 35880000 71760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31693e+03 2.37924e+04 1.69031e+04 1.59824e+02 2.86177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36582e+04 -1.19655e+03 -1.49828e+05 5.60705e+02 -1.36088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50927e+04 -8.09954e+04 1.05572e+06 3.03311e+02 3.74186e+02 Constr. rmsd 3.04616e-06 DD step 35884999 vol min/aver 0.340 load imb.: force 4.9% pme mesh/force 1.221 Step Time 35885000 71770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48164e+03 2.38188e+04 1.69703e+04 1.84883e+02 2.85709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38477e+04 -2.61352e+03 -1.47619e+05 5.74571e+02 -1.35193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57044e+04 -7.94891e+04 1.05600e+06 3.06678e+02 7.96187e+01 Constr. rmsd 3.39846e-06 DD step 35889999 vol min/aver 0.351 load imb.: force 8.7% pme mesh/force 1.189 Step Time 35890000 71780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62445e+03 2.39805e+04 1.69700e+04 1.47571e+02 2.79821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34689e+04 -2.03930e+03 -1.48885e+05 6.22494e+02 -1.35250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51863e+04 -8.00641e+04 1.05621e+06 3.03826e+02 8.06694e+01 Constr. rmsd 3.25303e-06 DD step 35894999 vol min/aver 0.350 load imb.: force 9.1% pme mesh/force 1.198 Step Time 35895000 71790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30478e+03 2.38947e+04 1.68095e+04 1.55149e+02 2.84421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33799e+04 -2.29178e+03 -1.48541e+05 5.68952e+02 -1.35635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48069e+04 -8.08286e+04 1.05655e+06 3.01737e+02 8.07141e+01 Constr. rmsd 3.19395e-06 DD step 35899999 vol min/aver 0.363 load imb.: force 6.0% pme mesh/force 1.220 Step Time 35900000 71800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43894e+03 2.36377e+04 1.69174e+04 1.94805e+02 2.74552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39872e+04 -2.54370e+03 -1.48463e+05 5.73004e+02 -1.36487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48396e+04 -8.16472e+04 1.05651e+06 3.01918e+02 -3.90596e+02 Constr. rmsd 3.08458e-06 DD step 35904999 vol min/aver 0.329 load imb.: force 6.6% pme mesh/force 1.206 Step Time 35905000 71810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32966e+03 2.44169e+04 1.70122e+04 1.53011e+02 2.86386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38339e+04 -2.21652e+03 -1.48415e+05 5.91857e+02 -1.35098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48871e+04 -8.02109e+04 1.05677e+06 3.02179e+02 9.94242e+01 Constr. rmsd 3.16217e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35909999 vol min/aver 0.308! load imb.: force 5.1% pme mesh/force 1.205 Step Time 35910000 71820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36506e+03 2.40599e+04 1.68824e+04 2.02626e+02 2.86243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38899e+04 -2.26721e+03 -1.48097e+05 5.80183e+02 -1.35302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53923e+04 -7.99094e+04 1.05694e+06 3.04961e+02 3.06600e+02 Constr. rmsd 3.22224e-06 DD step 35914999 vol min/aver 0.316 load imb.: force 7.3% pme mesh/force 1.181 Step Time 35915000 71830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51445e+03 2.37460e+04 1.70297e+04 1.83498e+02 2.84528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40280e+04 -2.84362e+03 -1.47358e+05 5.86230e+02 -1.35324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49936e+04 -8.03309e+04 1.05711e+06 3.02765e+02 -7.25082e+01 Constr. rmsd 3.27949e-06 DD step 35919999 vol min/aver 0.307 load imb.: force 5.2% pme mesh/force 1.193 Step Time 35920000 71840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37208e+03 2.39903e+04 1.69513e+04 1.83372e+02 2.86668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37481e+04 -2.84708e+03 -1.47560e+05 5.87619e+02 -1.35204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52182e+04 -7.99854e+04 1.05713e+06 3.04002e+02 9.39418e+01 Constr. rmsd 3.12189e-06 DD step 35924999 vol min/aver 0.433 load imb.: force 9.2% pme mesh/force 1.225 Step Time 35925000 71850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40480e+03 2.35525e+04 1.68591e+04 1.66436e+02 2.80648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37038e+04 -2.07306e+03 -1.48506e+05 5.94226e+02 -1.35899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47398e+04 -8.11595e+04 1.05711e+06 3.01368e+02 -1.98368e+02 Constr. rmsd 3.24953e-06 DD step 35929999 vol min/aver 0.357 load imb.: force 7.9% pme mesh/force 1.206 Step Time 35930000 71860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41671e+03 2.42198e+04 1.68535e+04 1.37232e+02 2.80574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39417e+04 -2.16203e+03 -1.47413e+05 5.35706e+02 -1.34548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56255e+04 -7.89226e+04 1.05721e+06 3.06244e+02 -1.16827e+02 Constr. rmsd 3.17308e-06 DD step 35934999 vol min/aver 0.368 load imb.: force 9.4% pme mesh/force 1.147 Step Time 35935000 71870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35633e+03 2.40123e+04 1.69032e+04 2.09260e+02 2.74547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43397e+04 -2.24286e+03 -1.47695e+05 5.60718e+02 -1.35490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57777e+04 -7.97124e+04 1.05753e+06 3.07082e+02 -1.55543e+02 Constr. rmsd 3.20985e-06 DD step 35939999 vol min/aver 0.348 load imb.: force 7.4% pme mesh/force 1.217 Step Time 35940000 71880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21866e+03 2.42225e+04 1.68149e+04 1.64659e+02 2.78127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42196e+04 -2.63010e+03 -1.47955e+05 5.61065e+02 -1.36042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45708e+04 -8.14710e+04 1.05769e+06 3.00437e+02 4.24906e+02 Constr. rmsd 3.09720e-06 DD step 35944999 vol min/aver 0.327 load imb.: force 8.6% pme mesh/force 1.226 Step Time 35945000 71890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20761e+03 2.41354e+04 1.70141e+04 1.79235e+02 2.74841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41944e+04 -1.85849e+03 -1.48440e+05 5.54047e+02 -1.35654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53634e+04 -8.02908e+04 1.05774e+06 3.04801e+02 1.40223e+02 Constr. rmsd 3.27832e-06 DD step 35949999 vol min/aver 0.321 load imb.: force 9.3% pme mesh/force 1.100 Step Time 35950000 71900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40310e+03 2.39141e+04 1.72029e+04 1.67955e+02 2.75447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38542e+04 -2.57013e+03 -1.48162e+05 5.35831e+02 -1.35608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48037e+04 -8.08045e+04 1.05804e+06 3.01720e+02 -1.88657e+01 Constr. rmsd 3.18963e-06 DD step 35954999 vol min/aver 0.328 load imb.: force 6.9% pme mesh/force 1.238 Step Time 35955000 71910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31259e+03 2.43982e+04 1.71074e+04 1.36954e+02 2.80383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39115e+04 -2.31679e+03 -1.47749e+05 5.62723e+02 -1.34656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52024e+04 -7.94536e+04 1.05802e+06 3.03915e+02 -1.03125e+02 Constr. rmsd 3.18692e-06 DD step 35959999 vol min/aver 0.318 load imb.: force 7.6% pme mesh/force 1.189 Step Time 35960000 71920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42988e+03 2.41015e+04 1.70478e+04 1.42483e+02 2.77084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38826e+04 -1.70125e+03 -1.48147e+05 5.84643e+02 -1.34654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54344e+04 -7.92194e+04 1.05815e+06 3.05192e+02 -3.56802e+02 Constr. rmsd 3.34668e-06 DD step 35964999 vol min/aver 0.349 load imb.: force 9.8% pme mesh/force 1.223 Step Time 35965000 71930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42272e+03 2.39226e+04 1.69336e+04 1.44619e+02 2.83764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36991e+04 -2.54263e+03 -1.48238e+05 5.69019e+02 -1.35650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49478e+04 -8.07023e+04 1.05860e+06 3.02513e+02 2.98371e+02 Constr. rmsd 3.29637e-06 DD step 35969999 vol min/aver 0.370 load imb.: force 5.7% pme mesh/force 1.224 Step Time 35970000 71940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35017e+03 2.38448e+04 1.69730e+04 1.80226e+02 2.81978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36640e+04 -2.06590e+03 -1.49556e+05 5.93825e+02 -1.36524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50201e+04 -8.15036e+04 1.05863e+06 3.02911e+02 1.74316e+01 Constr. rmsd 3.28440e-06 DD step 35974999 vol min/aver 0.326 load imb.: force 6.6% pme mesh/force 1.234 Step Time 35975000 71950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17458e+03 2.42393e+04 1.69475e+04 1.90570e+02 2.80657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35420e+04 -2.38648e+03 -1.48153e+05 5.26926e+02 -1.35196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48643e+04 -8.03314e+04 1.05857e+06 3.02054e+02 -6.96595e+01 Constr. rmsd 3.17348e-06 DD step 35979999 vol min/aver 0.335 load imb.: force 7.8% pme mesh/force 1.233 Step Time 35980000 71960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39871e+03 2.40768e+04 1.69000e+04 1.56375e+02 2.76570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34745e+04 -2.89900e+03 -1.47803e+05 5.70434e+02 -1.35309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42306e+04 -8.10785e+04 1.05894e+06 2.98564e+02 3.20893e+02 Constr. rmsd 3.12766e-06 DD step 35984999 vol min/aver 0.352 load imb.: force 7.3% pme mesh/force 1.188 Step Time 35985000 71970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57230e+03 2.41376e+04 1.69972e+04 2.24135e+02 2.82310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34790e+04 -2.26429e+03 -1.47889e+05 5.64774e+02 -1.34313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56202e+04 -7.86932e+04 1.05898e+06 3.06215e+02 1.83706e+01 Constr. rmsd 3.19681e-06 DD step 35989999 vol min/aver 0.360 load imb.: force 5.3% pme mesh/force 1.195 Step Time 35990000 71980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25733e+03 2.36999e+04 1.68995e+04 1.51291e+02 2.80991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33916e+04 -2.38209e+03 -1.48315e+05 5.67632e+02 -1.35703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43708e+04 -8.13322e+04 1.05906e+06 2.99336e+02 -2.44860e+02 Constr. rmsd 3.13545e-06 DD step 35994999 vol min/aver 0.326 load imb.: force 5.6% pme mesh/force 1.217 Step Time 35995000 71990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31680e+03 2.43089e+04 1.68824e+04 1.15132e+02 2.73381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35674e+04 -2.35422e+03 -1.48162e+05 5.64802e+02 -1.35161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48573e+04 -8.03041e+04 1.05926e+06 3.02015e+02 5.05662e+00 Constr. rmsd 3.18342e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 35999999 vol min/aver 0.311! load imb.: force 5.2% pme mesh/force 1.234 Step Time 36000000 72000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62389e+03 2.39271e+04 1.67761e+04 1.98264e+02 2.74021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34863e+04 -3.04851e+03 -1.48084e+05 5.38181e+02 -1.35815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55554e+04 -8.02593e+04 1.05963e+06 3.05858e+02 -9.02081e+02 Constr. rmsd 3.23444e-06 DD step 36004999 vol min/aver 0.327 load imb.: force 31.6% pme mesh/force 1.001 Step Time 36005000 72010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33381e+03 2.41312e+04 1.67761e+04 1.63877e+02 2.77050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31996e+04 -2.28826e+03 -1.48762e+05 6.00049e+02 -1.35475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51199e+04 -8.03547e+04 1.05979e+06 3.03461e+02 -3.80385e+02 Constr. rmsd 3.30960e-06 DD step 36009999 vol min/aver 0.334 load imb.: force 18.4% pme mesh/force 1.165 Step Time 36010000 72020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41556e+03 2.40183e+04 1.70113e+04 1.41862e+02 2.86766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33407e+04 -2.64880e+03 -1.48789e+05 6.19646e+02 -1.35704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46651e+04 -8.10387e+04 1.06004e+06 3.00957e+02 2.37580e+02 Constr. rmsd 3.18797e-06 DD step 36014999 vol min/aver 0.322 load imb.: force 10.2% pme mesh/force 1.114 Step Time 36015000 72030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34512e+03 2.37186e+04 1.68486e+04 1.75242e+02 2.76142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35651e+04 -2.17753e+03 -1.48577e+05 6.43865e+02 -1.35827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46910e+04 -8.11357e+04 1.06007e+06 3.01099e+02 -4.78819e+02 Constr. rmsd 3.20480e-06 DD step 36019999 vol min/aver 0.380 load imb.: force 6.5% pme mesh/force 1.230 Step Time 36020000 72040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39377e+03 2.42773e+04 1.68302e+04 1.82930e+02 2.81175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34668e+04 -2.63732e+03 -1.47532e+05 5.93289e+02 -1.34546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57103e+04 -7.88361e+04 1.06029e+06 3.06711e+02 3.36128e+02 Constr. rmsd 3.14541e-06 DD step 36024999 vol min/aver 0.343 load imb.: force 5.4% pme mesh/force 1.217 Step Time 36025000 72050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48565e+03 2.41200e+04 1.68476e+04 1.53682e+02 2.83011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34909e+04 -2.53745e+03 -1.47679e+05 5.84360e+02 -1.34686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52666e+04 -7.94190e+04 1.06024e+06 3.04268e+02 -3.33950e+02 Constr. rmsd 3.16608e-06 DD step 36029999 vol min/aver 0.448 load imb.: force 7.3% pme mesh/force 1.228 Step Time 36030000 72060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29871e+03 2.41986e+04 1.67402e+04 1.72672e+02 2.76787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32525e+04 -2.51980e+03 -1.48456e+05 5.36736e+02 -1.35514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51133e+04 -8.04005e+04 1.06058e+06 3.03424e+02 -9.34560e+01 Constr. rmsd 3.10828e-06 DD step 36034999 vol min/aver 0.414 load imb.: force 7.5% pme mesh/force 1.243 Step Time 36035000 72070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41377e+03 2.43615e+04 1.70185e+04 2.26802e+02 2.80462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35619e+04 -2.07167e+03 -1.49391e+05 5.60488e+02 -1.35638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57429e+04 -7.98955e+04 1.06084e+06 3.06891e+02 -3.37024e+02 Constr. rmsd 3.14608e-06 DD step 36039999 vol min/aver 0.314 load imb.: force 7.2% pme mesh/force 1.238 Step Time 36040000 72080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37399e+03 2.40293e+04 1.69087e+04 1.85638e+02 2.85259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35673e+04 -1.62100e+03 -1.49624e+05 6.06380e+02 -1.35856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52544e+04 -8.06014e+04 1.06095e+06 3.04201e+02 4.05336e+02 Constr. rmsd 3.20229e-06 DD step 36044999 vol min/aver 0.312 load imb.: force 5.4% pme mesh/force 1.193 Step Time 36045000 72090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42015e+03 2.41784e+04 1.68935e+04 1.73862e+02 2.79235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38015e+04 -3.05288e+03 -1.47726e+05 5.44574e+02 -1.35577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51837e+04 -8.03936e+04 1.06104e+06 3.03812e+02 -2.41912e+02 Constr. rmsd 3.15260e-06 DD step 36049999 vol min/aver 0.332 load imb.: force 5.4% pme mesh/force 1.220 Step Time 36050000 72100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31574e+03 2.43904e+04 1.69229e+04 1.81094e+02 2.79092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36727e+04 -2.55096e+03 -1.47427e+05 5.52347e+02 -1.34497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54451e+04 -7.90524e+04 1.06135e+06 3.05251e+02 2.21605e+02 Constr. rmsd 3.18180e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36054999 vol min/aver 0.316! load imb.: force 8.4% pme mesh/force 1.198 Step Time 36055000 72110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26352e+03 2.39918e+04 1.69761e+04 1.50237e+02 2.97370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38708e+04 -3.11257e+03 -1.47911e+05 5.87314e+02 -1.35952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47333e+04 -8.12189e+04 1.06156e+06 3.01332e+02 9.78577e+01 Constr. rmsd 3.10473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36059999 vol min/aver 0.284! load imb.: force 8.4% pme mesh/force 1.209 Step Time 36060000 72120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44872e+03 2.35312e+04 1.69588e+04 2.20849e+02 2.82932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35569e+04 -2.06019e+03 -1.48729e+05 5.45931e+02 -1.35812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46821e+04 -8.11297e+04 1.06151e+06 3.01050e+02 3.02120e+02 Constr. rmsd 3.15516e-06 DD step 36064999 vol min/aver 0.357 load imb.: force 7.2% pme mesh/force 1.247 Step Time 36065000 72130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35755e+03 2.40363e+04 1.69575e+04 1.67053e+02 2.77908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36371e+04 -2.01856e+03 -1.48106e+05 5.44054e+02 -1.34920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51632e+04 -7.97564e+04 1.06168e+06 3.03699e+02 -4.52825e+01 Constr. rmsd 3.14227e-06 DD step 36069999 vol min/aver 0.310 load imb.: force 9.0% pme mesh/force 1.210 Step Time 36070000 72140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41282e+03 2.39891e+04 1.71224e+04 1.55979e+02 2.83410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36610e+04 -2.05466e+03 -1.48821e+05 5.76651e+02 -1.35446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49829e+04 -8.04627e+04 1.06205e+06 3.02706e+02 2.81772e+02 Constr. rmsd 3.21968e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36074999 vol min/aver 0.273! load imb.: force 8.1% pme mesh/force 1.222 Step Time 36075000 72150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49481e+03 2.40545e+04 1.69879e+04 1.84279e+02 2.84819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38712e+04 -2.10243e+03 -1.47979e+05 5.93157e+02 -1.34790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50605e+04 -7.97296e+04 1.06195e+06 3.03134e+02 5.40373e+01 Constr. rmsd 3.17958e-06 DD step 36079999 vol min/aver 0.274 load imb.: force 8.5% pme mesh/force 1.188 Step Time 36080000 72160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31452e+03 2.38156e+04 1.66897e+04 1.77077e+02 2.86830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34422e+04 -2.04353e+03 -1.48469e+05 5.80156e+02 -1.35510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58567e+04 -7.96530e+04 1.06199e+06 3.07517e+02 3.79163e+02 Constr. rmsd 3.23988e-06 DD step 36084999 vol min/aver 0.360 load imb.: force 14.0% pme mesh/force 1.241 Step Time 36085000 72170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37746e+03 2.40112e+04 1.70484e+04 1.71546e+02 2.78859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35995e+04 -3.12868e+03 -1.47691e+05 5.24907e+02 -1.35497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49296e+04 -8.05672e+04 1.06235e+06 3.02413e+02 -3.75574e+02 Constr. rmsd 3.17652e-06 DD step 36089999 vol min/aver 0.290 load imb.: force 5.8% pme mesh/force 1.189 Step Time 36090000 72180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36673e+03 2.37859e+04 1.66880e+04 1.52757e+02 2.76725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39772e+04 -2.48565e+03 -1.47826e+05 5.94264e+02 -1.35934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55826e+04 -8.03514e+04 1.06226e+06 3.06008e+02 -3.80346e+02 Constr. rmsd 3.27795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36094999 vol min/aver 0.331! load imb.: force 24.6% pme mesh/force 1.010 Step Time 36095000 72190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38536e+03 2.44955e+04 1.69977e+04 1.63837e+02 2.83949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39052e+04 -2.57908e+03 -1.48470e+05 5.79937e+02 -1.35492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49371e+04 -8.05551e+04 1.06262e+06 3.02454e+02 1.48858e+01 Constr. rmsd 3.01398e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36099999 vol min/aver 0.317! load imb.: force 6.0% pme mesh/force 1.196 Step Time 36100000 72200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31211e+03 2.42636e+04 1.67587e+04 2.00364e+02 2.72578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38908e+04 -2.63115e+03 -1.47885e+05 6.04596e+02 -1.35542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55884e+04 -7.99537e+04 1.06289e+06 3.06040e+02 1.17292e+02 Constr. rmsd 3.17900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36104999 vol min/aver 0.305! load imb.: force 9.8% pme mesh/force 1.194 Step Time 36105000 72210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18885e+03 2.43142e+04 1.69645e+04 2.02987e+02 2.87482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38742e+04 -2.28857e+03 -1.47909e+05 5.62326e+02 -1.34964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49800e+04 -7.99842e+04 1.06297e+06 3.02690e+02 2.86460e+02 Constr. rmsd 3.30196e-06 DD step 36109999 vol min/aver 0.347 load imb.: force 5.3% pme mesh/force 1.189 Step Time 36110000 72220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38400e+03 2.37938e+04 1.70129e+04 1.72776e+02 2.76882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38374e+04 -2.29609e+03 -1.48059e+05 5.77352e+02 -1.35482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46770e+04 -8.08053e+04 1.06324e+06 3.01022e+02 -6.95171e+01 Constr. rmsd 3.29269e-06 DD step 36114999 vol min/aver 0.357 load imb.: force 5.9% pme mesh/force 1.210 Step Time 36115000 72230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55352e+03 2.40879e+04 1.69252e+04 1.64193e+02 2.78524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35196e+04 -2.24651e+03 -1.47995e+05 5.93006e+02 -1.34652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48551e+04 -7.97967e+04 1.06320e+06 3.02003e+02 -3.48872e+02 Constr. rmsd 3.16256e-06 DD step 36119999 vol min/aver 0.344 load imb.: force 7.0% pme mesh/force 1.210 Step Time 36120000 72240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42605e+03 2.41486e+04 1.67763e+04 1.53722e+02 2.80909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36695e+04 -1.33330e+03 -1.49822e+05 5.68980e+02 -1.35942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49546e+04 -8.09879e+04 1.06333e+06 3.02550e+02 -2.21279e+02 Constr. rmsd 3.19855e-06 DD step 36124999 vol min/aver 0.347 load imb.: force 5.5% pme mesh/force 1.201 Step Time 36125000 72250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36840e+03 2.39905e+04 1.68152e+04 1.76809e+02 2.76823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37689e+04 -1.96199e+03 -1.48435e+05 5.46362e+02 -1.35501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45060e+04 -8.09945e+04 1.06340e+06 3.00081e+02 -3.06224e+02 Constr. rmsd 3.21483e-06 DD step 36129999 vol min/aver 0.340 load imb.: force 7.0% pme mesh/force 1.187 Step Time 36130000 72260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34286e+03 2.41799e+04 1.70778e+04 1.89343e+02 2.82075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38622e+04 -1.99205e+03 -1.48576e+05 5.50153e+02 -1.35270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53415e+04 -7.99282e+04 1.06364e+06 3.04680e+02 -1.02601e+02 Constr. rmsd 3.25854e-06 DD step 36134999 vol min/aver 0.298 load imb.: force 8.2% pme mesh/force 1.204 Step Time 36135000 72270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22907e+03 2.46317e+04 1.70131e+04 1.77546e+02 2.89563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39342e+04 -2.27620e+03 -1.47750e+05 6.04875e+02 -1.34408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55937e+04 -7.88145e+04 1.06384e+06 3.06069e+02 -3.27555e-02 Constr. rmsd 3.25880e-06 DD step 36139999 vol min/aver 0.307 load imb.: force 7.5% pme mesh/force 1.212 Step Time 36140000 72280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66128e+03 2.45022e+04 1.68270e+04 1.91299e+02 2.89942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39948e+04 -2.52372e+03 -1.47057e+05 5.66177e+02 -1.33928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48214e+04 -7.91068e+04 1.06406e+06 3.01817e+02 5.43523e+01 Constr. rmsd 3.29553e-06 DD step 36144999 vol min/aver 0.315 load imb.: force 4.6% pme mesh/force 1.238 Step Time 36145000 72290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25995e+03 2.37116e+04 1.69547e+04 1.82285e+02 2.81624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38916e+04 -2.73158e+03 -1.47930e+05 5.70318e+02 -1.36058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52147e+04 -8.08430e+04 1.06440e+06 3.03982e+02 -3.26311e+02 Constr. rmsd 3.31522e-06 DD step 36149999 vol min/aver 0.327 load imb.: force 6.5% pme mesh/force 1.233 Step Time 36150000 72300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19429e+03 2.40634e+04 1.69180e+04 1.58527e+02 2.74840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39079e+04 -2.80473e+03 -1.47179e+05 5.89980e+02 -1.35219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57584e+04 -7.94607e+04 1.06452e+06 3.06976e+02 -2.20311e+02 Constr. rmsd 3.31252e-06 DD step 36154999 vol min/aver 0.326 load imb.: force 5.7% pme mesh/force 1.226 Step Time 36155000 72310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31750e+03 2.39159e+04 1.71637e+04 1.91678e+02 2.94254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37576e+04 -1.93111e+03 -1.48379e+05 6.24085e+02 -1.34912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58139e+04 -7.90983e+04 1.06446e+06 3.07281e+02 6.72403e+01 Constr. rmsd 3.10112e-06 DD step 36159999 vol min/aver 0.386 load imb.: force 6.5% pme mesh/force 1.211 Step Time 36160000 72320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30446e+03 2.41509e+04 1.70020e+04 1.37630e+02 2.88294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35574e+04 -2.65786e+03 -1.47995e+05 5.79210e+02 -1.35153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50191e+04 -8.01339e+04 1.06450e+06 3.02906e+02 8.64126e+01 Constr. rmsd 3.17561e-06 DD step 36164999 vol min/aver 0.394 load imb.: force 8.6% pme mesh/force 1.227 Step Time 36165000 72330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44577e+03 2.35855e+04 1.71117e+04 1.86048e+02 2.90334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37940e+04 -2.11271e+03 -1.47967e+05 6.27166e+02 -1.35014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50103e+04 -8.00037e+04 1.06477e+06 3.02857e+02 2.27745e+02 Constr. rmsd 3.26198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36169999 vol min/aver 0.294! load imb.: force 5.8% pme mesh/force 1.183 Step Time 36170000 72340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42803e+03 2.36922e+04 1.70316e+04 1.75940e+02 2.85836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34418e+04 -1.86986e+03 -1.48626e+05 6.11265e+02 -1.35140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50650e+04 -8.00751e+04 1.06490e+06 3.03158e+02 3.40619e+02 Constr. rmsd 3.21439e-06 DD step 36174999 vol min/aver 0.378 load imb.: force 6.6% pme mesh/force 1.222 Step Time 36175000 72350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50329e+03 2.39926e+04 1.70749e+04 1.74903e+02 2.74346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40467e+04 -2.06872e+03 -1.47304e+05 6.08844e+02 -1.34321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53223e+04 -7.89987e+04 1.06507e+06 3.04575e+02 -5.41587e+02 Constr. rmsd 3.12138e-06 DD step 36179999 vol min/aver 0.312 load imb.: force 6.5% pme mesh/force 1.207 Step Time 36180000 72360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28166e+03 2.40130e+04 1.68194e+04 1.70206e+02 2.83847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37451e+04 -2.16931e+03 -1.48312e+05 6.20747e+02 -1.35483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49141e+04 -8.05692e+04 1.06511e+06 3.02327e+02 -1.07374e+02 Constr. rmsd 3.14848e-06 DD step 36184999 vol min/aver 0.323 load imb.: force 7.5% pme mesh/force 1.194 Step Time 36185000 72370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34092e+03 2.41940e+04 1.71497e+04 2.07031e+02 2.99881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37434e+04 -2.24318e+03 -1.48236e+05 6.00222e+02 -1.34732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51013e+04 -7.96309e+04 1.06557e+06 3.03358e+02 2.46496e+02 Constr. rmsd 3.25249e-06 DD step 36189999 vol min/aver 0.385 load imb.: force 5.5% pme mesh/force 1.228 Step Time 36190000 72380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41988e+03 2.41744e+04 1.70778e+04 1.79384e+02 2.76587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41559e+04 -1.94018e+03 -1.47477e+05 5.94926e+02 -1.34360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56853e+04 -7.86750e+04 1.06540e+06 3.06574e+02 3.46257e+01 Constr. rmsd 3.24231e-06 DD step 36194999 vol min/aver 0.343 load imb.: force 6.8% pme mesh/force 1.235 Step Time 36195000 72390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52389e+03 2.38754e+04 1.70385e+04 1.94192e+02 2.84049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39030e+04 -1.71933e+03 -1.48416e+05 6.05072e+02 -1.34960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47138e+04 -8.02465e+04 1.06565e+06 3.01225e+02 4.75774e+02 Constr. rmsd 3.10311e-06 DD step 36199999 vol min/aver 0.303 load imb.: force 6.5% pme mesh/force 1.249 Step Time 36200000 72400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46477e+03 2.42752e+04 1.69750e+04 1.75416e+02 2.85711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37618e+04 -2.19123e+03 -1.47896e+05 5.94793e+02 -1.34507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57267e+04 -7.87804e+04 1.06567e+06 3.06801e+02 -9.30476e+01 Constr. rmsd 3.13509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36204999 vol min/aver 0.284! load imb.: force 7.5% pme mesh/force 1.209 Step Time 36205000 72410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44686e+03 2.44076e+04 1.70720e+04 1.67071e+02 2.88903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41111e+04 -2.32613e+03 -1.47245e+05 6.18758e+02 -1.34080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57956e+04 -7.82849e+04 1.06587e+06 3.07180e+02 2.36239e+02 Constr. rmsd 3.19271e-06 DD step 36209999 vol min/aver 0.295 load imb.: force 6.5% pme mesh/force 1.224 Step Time 36210000 72420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45830e+03 2.37830e+04 1.69573e+04 1.67426e+02 2.83094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40672e+04 -2.25042e+03 -1.48267e+05 5.55197e+02 -1.35832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55563e+04 -8.02759e+04 1.06611e+06 3.05863e+02 3.22103e+02 Constr. rmsd 3.18980e-06 DD step 36214999 vol min/aver 0.309 load imb.: force 8.9% pme mesh/force 1.212 Step Time 36215000 72430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35834e+03 2.39681e+04 1.69823e+04 1.89686e+02 2.78667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40100e+04 -1.69576e+03 -1.48003e+05 5.42053e+02 -1.34882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60421e+04 -7.88398e+04 1.06619e+06 3.08538e+02 1.16731e+02 Constr. rmsd 3.18991e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36219999 vol min/aver 0.298! load imb.: force 8.2% pme mesh/force 1.176 Step Time 36220000 72440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61228e+03 2.41311e+04 1.70495e+04 1.88205e+02 2.84380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40509e+04 -2.15876e+03 -1.47992e+05 6.07918e+02 -1.34769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59817e+04 -7.87868e+04 1.06645e+06 3.08205e+02 -2.05141e+02 Constr. rmsd 3.27674e-06 DD step 36224999 vol min/aver 0.316 load imb.: force 6.2% pme mesh/force 1.225 Step Time 36225000 72450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41897e+03 2.36052e+04 1.68811e+04 1.93750e+02 2.87620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39615e+04 -1.96981e+03 -1.49089e+05 5.89128e+02 -1.36456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49208e+04 -8.15349e+04 1.06667e+06 3.02364e+02 1.28247e+02 Constr. rmsd 3.18988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36229999 vol min/aver 0.298! load imb.: force 6.1% pme mesh/force 1.204 Step Time 36230000 72460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37311e+03 2.43765e+04 1.67987e+04 1.39852e+02 2.72533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39767e+04 -1.94191e+03 -1.48737e+05 5.44282e+02 -1.35698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53152e+04 -8.03826e+04 1.06674e+06 3.04536e+02 -4.35559e+01 Constr. rmsd 3.14685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36234999 vol min/aver 0.296! load imb.: force 5.2% pme mesh/force 1.173 Step Time 36235000 72470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29059e+03 2.38178e+04 1.69800e+04 1.54090e+02 2.96658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38379e+04 -2.15236e+03 -1.48524e+05 5.70045e+02 -1.35735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48655e+04 -8.08694e+04 1.06697e+06 3.02060e+02 1.62651e+02 Constr. rmsd 3.18015e-06 DD step 36239999 vol min/aver 0.313 load imb.: force 7.0% pme mesh/force 1.174 Step Time 36240000 72480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38703e+03 2.38798e+04 1.68070e+04 1.44983e+02 2.78807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36247e+04 -2.37903e+03 -1.48875e+05 5.79286e+02 -1.36293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53220e+04 -8.09707e+04 1.06714e+06 3.04573e+02 -1.42096e+02 Constr. rmsd 3.10790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36244999 vol min/aver 0.302! load imb.: force 7.3% pme mesh/force 1.222 Step Time 36245000 72490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33509e+03 2.40873e+04 1.69477e+04 1.94449e+02 2.77707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36983e+04 -1.94880e+03 -1.49171e+05 5.77809e+02 -1.35899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47052e+04 -8.11935e+04 1.06735e+06 3.01177e+02 1.84160e+02 Constr. rmsd 3.03199e-06 DD step 36249999 vol min/aver 0.316 load imb.: force 6.9% pme mesh/force 1.222 Step Time 36250000 72500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34286e+03 2.38308e+04 1.69419e+04 1.69425e+02 2.85576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37403e+04 -2.15258e+03 -1.48533e+05 5.38125e+02 -1.35747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45997e+04 -8.11471e+04 1.06752e+06 3.00597e+02 -1.05698e+02 Constr. rmsd 3.17407e-06 DD step 36254999 vol min/aver 0.325 load imb.: force 8.7% pme mesh/force 1.219 Step Time 36255000 72510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41426e+03 2.35575e+04 1.69343e+04 1.59341e+02 2.95086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38915e+04 -2.25344e+03 -1.48096e+05 5.72904e+02 -1.35652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53905e+04 -8.02612e+04 1.06754e+06 3.04951e+02 1.43870e+02 Constr. rmsd 3.08159e-06 DD step 36259999 vol min/aver 0.306 load imb.: force 8.9% pme mesh/force 1.204 Step Time 36260000 72520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33127e+03 2.43571e+04 1.69869e+04 1.62814e+02 2.79474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37786e+04 -2.24567e+03 -1.47502e+05 5.87894e+02 -1.34305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54954e+04 -7.88097e+04 1.06754e+06 3.05528e+02 -1.99501e+02 Constr. rmsd 3.26514e-06 DD step 36264999 vol min/aver 0.314 load imb.: force 6.4% pme mesh/force 1.153 Step Time 36265000 72530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40491e+03 2.40585e+04 1.69684e+04 2.03859e+02 2.89551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37738e+04 -2.53706e+03 -1.47779e+05 5.97243e+02 -1.34961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51982e+04 -7.97631e+04 1.06797e+06 3.03892e+02 2.51390e+02 Constr. rmsd 3.16513e-06 DD step 36269999 vol min/aver 0.310 load imb.: force 8.5% pme mesh/force 1.207 Step Time 36270000 72540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43557e+03 2.37683e+04 1.69962e+04 1.52852e+02 2.85090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37919e+04 -1.54234e+03 -1.48804e+05 5.90995e+02 -1.35343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54539e+04 -7.98895e+04 1.06802e+06 3.05299e+02 4.77169e+02 Constr. rmsd 3.20771e-06 DD step 36274999 vol min/aver 0.365 load imb.: force 7.1% pme mesh/force 1.255 Step Time 36275000 72550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46032e+03 2.39380e+04 1.70246e+04 1.74615e+02 2.82870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40398e+04 -2.53153e+03 -1.46899e+05 5.99946e+02 -1.34444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54979e+04 -7.89462e+04 1.06808e+06 3.05542e+02 2.47863e+02 Constr. rmsd 3.26255e-06 DD step 36279999 vol min/aver 0.319 load imb.: force 6.0% pme mesh/force 1.239 Step Time 36280000 72560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40750e+03 2.41721e+04 1.69701e+04 1.88388e+02 2.75017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39227e+04 -2.86282e+03 -1.47137e+05 6.11453e+02 -1.34823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60418e+04 -7.87809e+04 1.06845e+06 3.08536e+02 1.75506e+02 Constr. rmsd 3.43190e-06 DD step 36284999 vol min/aver 0.358 load imb.: force 7.8% pme mesh/force 1.181 Step Time 36285000 72570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48920e+03 2.40656e+04 1.69991e+04 1.68686e+02 2.84031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33904e+04 -1.73220e+03 -1.49100e+05 5.96896e+02 -1.35063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58928e+04 -7.91705e+04 1.06862e+06 3.07716e+02 3.59632e+02 Constr. rmsd 3.23115e-06 DD step 36289999 vol min/aver 0.392 load imb.: force 5.8% pme mesh/force 1.247 Step Time 36290000 72580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58269e+03 2.41816e+04 1.68655e+04 2.06130e+02 2.77613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34202e+04 -3.16246e+03 -1.47306e+05 5.51272e+02 -1.34725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53770e+04 -7.93484e+04 1.06859e+06 3.04876e+02 -3.73734e+02 Constr. rmsd 3.25336e-06 DD step 36294999 vol min/aver 0.349 load imb.: force 7.5% pme mesh/force 1.201 Step Time 36295000 72590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44231e+03 2.38898e+04 1.72394e+04 1.98256e+02 2.84217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38298e+04 -2.37859e+03 -1.48150e+05 5.89674e+02 -1.35157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51342e+04 -8.00230e+04 1.06892e+06 3.03539e+02 -3.95108e+00 Constr. rmsd 3.31121e-06 DD step 36299999 vol min/aver 0.394 load imb.: force 8.2% pme mesh/force 1.217 Step Time 36300000 72600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40139e+03 2.41580e+04 1.70106e+04 1.71502e+02 2.82168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35746e+04 -1.82422e+03 -1.48196e+05 5.66422e+02 -1.34465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45282e+04 -7.99372e+04 1.06893e+06 3.00203e+02 -2.66273e+02 Constr. rmsd 3.07946e-06 DD step 36304999 vol min/aver 0.365 load imb.: force 6.3% pme mesh/force 1.264 Step Time 36305000 72610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42858e+03 2.39426e+04 1.68898e+04 1.95538e+02 2.72494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36449e+04 -2.06201e+03 -1.48244e+05 5.50985e+02 -1.35218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47136e+04 -8.05044e+04 1.06900e+06 3.01224e+02 1.15182e+02 Constr. rmsd 3.11526e-06 DD step 36309999 vol min/aver 0.334 load imb.: force 13.0% pme mesh/force 1.237 Step Time 36310000 72620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38267e+03 2.37804e+04 1.68359e+04 1.76765e+02 2.81882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35331e+04 -2.76444e+03 -1.48051e+05 5.85794e+02 -1.35768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52401e+04 -8.05284e+04 1.06936e+06 3.04122e+02 -3.98289e+02 Constr. rmsd 3.25937e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36314999 vol min/aver 0.327! load imb.: force 6.3% pme mesh/force 1.206 Step Time 36315000 72630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39765e+03 2.39226e+04 1.68237e+04 1.73398e+02 2.77752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38884e+04 -2.40747e+03 -1.48249e+05 5.79250e+02 -1.35871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53256e+04 -8.05455e+04 1.06951e+06 3.04593e+02 -9.69742e+01 Constr. rmsd 3.18715e-06 DD step 36319999 vol min/aver 0.319 load imb.: force 7.7% pme mesh/force 1.232 Step Time 36320000 72640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41577e+03 2.39362e+04 1.68910e+04 2.11246e+02 2.82420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39243e+04 -2.31056e+03 -1.48317e+05 5.77984e+02 -1.35696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54985e+04 -8.01971e+04 1.06993e+06 3.05545e+02 -1.63628e+02 Constr. rmsd 3.10151e-06 DD step 36324999 vol min/aver 0.323 load imb.: force 8.5% pme mesh/force 1.173 Step Time 36325000 72650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42809e+03 2.37963e+04 1.68936e+04 1.57168e+02 2.78451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36442e+04 -2.84528e+03 -1.48347e+05 5.69282e+02 -1.36208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45220e+04 -8.16859e+04 1.07008e+06 3.00169e+02 1.30108e+02 Constr. rmsd 3.17961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36329999 vol min/aver 0.328! load imb.: force 7.4% pme mesh/force 1.259 Step Time 36330000 72660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30917e+03 2.40032e+04 1.68744e+04 1.80026e+02 2.80986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37144e+04 -2.07993e+03 -1.49162e+05 6.07285e+02 -1.36172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45638e+04 -8.16085e+04 1.07009e+06 3.00399e+02 1.32208e+01 Constr. rmsd 3.21109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36334999 vol min/aver 0.330! load imb.: force 5.3% pme mesh/force 1.218 Step Time 36335000 72670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46842e+03 2.41837e+04 1.67756e+04 1.74412e+02 2.78195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36554e+04 -2.65880e+03 -1.48099e+05 5.54048e+02 -1.35475e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51361e+04 -8.03387e+04 1.07039e+06 3.03550e+02 -1.34924e+02 Constr. rmsd 3.14303e-06 DD step 36339999 vol min/aver 0.332 load imb.: force 7.1% pme mesh/force 1.240 Step Time 36340000 72680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40762e+03 2.38912e+04 1.69246e+04 2.14391e+02 2.92711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34838e+04 -1.94470e+03 -1.49117e+05 5.52818e+02 -1.35627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47156e+04 -8.09116e+04 1.07024e+06 3.01235e+02 -3.65953e+02 Constr. rmsd 3.21148e-06 DD step 36344999 vol min/aver 0.327 load imb.: force 6.6% pme mesh/force 1.209 Step Time 36345000 72690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41127e+03 2.41275e+04 1.70819e+04 1.32874e+02 2.92666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37238e+04 -2.43795e+03 -1.47857e+05 5.77184e+02 -1.34762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52052e+04 -7.95564e+04 1.07044e+06 3.03930e+02 3.12192e+02 Constr. rmsd 3.16506e-06 DD step 36349999 vol min/aver 0.337 load imb.: force 8.2% pme mesh/force 1.204 Step Time 36350000 72700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51110e+03 2.42251e+04 1.70290e+04 1.75527e+02 2.85721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34023e+04 -2.75831e+03 -1.48126e+05 5.69991e+02 -1.34919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50329e+04 -7.98862e+04 1.07044e+06 3.02982e+02 -3.53771e+02 Constr. rmsd 3.08257e-06 DD step 36354999 vol min/aver 0.341 load imb.: force 8.4% pme mesh/force 1.193 Step Time 36355000 72710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27416e+03 2.37567e+04 1.69389e+04 2.12515e+02 2.80112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39136e+04 -1.89202e+03 -1.48736e+05 5.58757e+02 -1.35999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43142e+04 -8.16852e+04 1.07065e+06 2.99025e+02 3.39591e+02 Constr. rmsd 3.06764e-06 DD step 36359999 vol min/aver 0.328 load imb.: force 6.5% pme mesh/force 1.216 Step Time 36360000 72720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25637e+03 2.38318e+04 1.70849e+04 1.72336e+02 2.75444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39396e+04 -2.17870e+03 -1.48686e+05 6.08522e+02 -1.36096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48581e+04 -8.12381e+04 1.07080e+06 3.02019e+02 -4.23898e+02 Constr. rmsd 3.06758e-06 DD step 36364999 vol min/aver 0.327 load imb.: force 7.3% pme mesh/force 1.234 Step Time 36365000 72730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44182e+03 2.39885e+04 1.69696e+04 1.64966e+02 2.73838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39796e+04 -2.36859e+03 -1.48496e+05 5.62292e+02 -1.35978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49067e+04 -8.10715e+04 1.07119e+06 3.02287e+02 -3.02009e+02 Constr. rmsd 3.09573e-06 DD step 36369999 vol min/aver 0.330 load imb.: force 8.5% pme mesh/force 1.179 Step Time 36370000 72740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36914e+03 2.40557e+04 1.70401e+04 1.39553e+02 2.88480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36039e+04 -1.68793e+03 -1.48765e+05 5.78969e+02 -1.34988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55824e+04 -7.94057e+04 1.07125e+06 3.06007e+02 1.39360e+02 Constr. rmsd 3.22257e-06 DD step 36374999 vol min/aver 0.326 load imb.: force 6.9% pme mesh/force 1.244 Step Time 36375000 72750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50669e+03 2.45342e+04 1.70289e+04 1.91842e+02 2.73787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37582e+04 -2.72603e+03 -1.47078e+05 5.72377e+02 -1.33990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58438e+04 -7.81460e+04 1.07136e+06 3.07446e+02 -6.87311e+02 Constr. rmsd 3.17111e-06 DD step 36379999 vol min/aver 0.370 load imb.: force 6.1% pme mesh/force 1.266 Step Time 36380000 72760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49223e+03 2.42896e+04 1.69363e+04 1.57163e+02 2.75277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38285e+04 -2.34830e+03 -1.48330e+05 5.51688e+02 -1.35327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47908e+04 -8.05365e+04 1.07153e+06 3.01648e+02 -5.51096e+02 Constr. rmsd 3.01777e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36384999 vol min/aver 0.310! load imb.: force 5.7% pme mesh/force 1.225 Step Time 36385000 72770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33878e+03 2.38197e+04 1.70570e+04 1.87981e+02 2.77638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38142e+04 -1.79558e+03 -1.48567e+05 6.05906e+02 -1.35391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46666e+04 -8.07246e+04 1.07158e+06 3.00965e+02 8.97652e+01 Constr. rmsd 2.95974e-06 DD step 36389999 vol min/aver 0.317 load imb.: force 7.6% pme mesh/force 1.256 Step Time 36390000 72780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44106e+03 2.36030e+04 1.70699e+04 1.63719e+02 2.81230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34965e+04 -2.52781e+03 -1.48171e+05 6.49114e+02 -1.35457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57399e+04 -7.97167e+04 1.07169e+06 3.06874e+02 -3.69468e+02 Constr. rmsd 3.23798e-06 DD step 36394999 vol min/aver 0.322 load imb.: force 8.4% pme mesh/force 1.205 Step Time 36395000 72790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49396e+03 2.37609e+04 1.71139e+04 1.85193e+02 2.91310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37744e+04 -1.73523e+03 -1.49173e+05 5.91004e+02 -1.35625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51702e+04 -8.04544e+04 1.07180e+06 3.03737e+02 1.09318e+02 Constr. rmsd 3.12985e-06 DD step 36399999 vol min/aver 0.426 load imb.: force 6.1% pme mesh/force 1.212 Step Time 36400000 72800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46232e+03 2.43243e+04 1.70992e+04 1.64221e+02 2.85647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35513e+04 -1.72217e+03 -1.48953e+05 5.84272e+02 -1.34735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51033e+04 -7.96321e+04 1.07229e+06 3.03369e+02 3.28450e+02 Constr. rmsd 3.12356e-06 DD step 36404999 vol min/aver 0.326 load imb.: force 6.2% pme mesh/force 1.231 Step Time 36405000 72810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31455e+03 2.41725e+04 1.69997e+04 1.76527e+02 2.76943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38420e+04 -2.22502e+03 -1.48863e+05 5.90089e+02 -1.35908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53111e+04 -8.05966e+04 1.07230e+06 3.04513e+02 -3.07856e+02 Constr. rmsd 3.17945e-06 DD step 36409999 vol min/aver 0.350 load imb.: force 5.9% pme mesh/force 1.259 Step Time 36410000 72820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47784e+03 2.40078e+04 1.70717e+04 1.90811e+02 2.80225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35344e+04 -2.49368e+03 -1.48613e+05 5.89638e+02 -1.35501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49385e+04 -8.05621e+04 1.07246e+06 3.02462e+02 2.25389e+02 Constr. rmsd 3.24689e-06 DD step 36414999 vol min/aver 0.315 load imb.: force 5.6% pme mesh/force 1.195 Step Time 36415000 72830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33602e+03 2.40963e+04 1.70409e+04 1.94498e+02 2.72159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38318e+04 -2.35867e+03 -1.48395e+05 5.69986e+02 -1.35626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50155e+04 -8.06106e+04 1.07273e+06 3.02886e+02 2.81633e+02 Constr. rmsd 3.15273e-06 DD step 36419999 vol min/aver 0.296 load imb.: force 5.6% pme mesh/force 1.247 Step Time 36420000 72840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38406e+03 2.40265e+04 1.70691e+04 1.70592e+02 2.88710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35858e+04 -2.02449e+03 -1.48856e+05 5.86180e+02 -1.35343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52294e+04 -8.01135e+04 1.07292e+06 3.04063e+02 1.29543e+02 Constr. rmsd 3.14291e-06 DD step 36424999 vol min/aver 0.313 load imb.: force 9.2% pme mesh/force 1.237 Step Time 36425000 72850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39356e+03 2.37028e+04 1.70372e+04 1.59813e+02 2.90229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35588e+04 -2.22259e+03 -1.48829e+05 6.09133e+02 -1.35805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45242e+04 -8.12810e+04 1.07313e+06 3.00181e+02 2.41502e+02 Constr. rmsd 3.09955e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36429999 vol min/aver 0.313! load imb.: force 6.4% pme mesh/force 1.164 Step Time 36430000 72860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31500e+03 2.38169e+04 1.69713e+04 1.55163e+02 2.83001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38391e+04 -2.36165e+03 -1.48374e+05 5.98025e+02 -1.35889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48728e+04 -8.10157e+04 1.07307e+06 3.02100e+02 1.34438e+02 Constr. rmsd 3.33746e-06 DD step 36434999 vol min/aver 0.356 load imb.: force 5.9% pme mesh/force 1.218 Step Time 36435000 72870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31353e+03 2.42187e+04 1.69856e+04 1.74436e+02 2.80098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34931e+04 -2.75874e+03 -1.48619e+05 5.55302e+02 -1.35823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43799e+04 -8.14429e+04 1.07356e+06 2.99387e+02 6.57482e+01 Constr. rmsd 3.13915e-06 DD step 36439999 vol min/aver 0.326 load imb.: force 6.5% pme mesh/force 1.245 Step Time 36440000 72880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53640e+03 2.40236e+04 1.71547e+04 1.73364e+02 2.85900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35777e+04 -2.61521e+03 -1.47839e+05 5.88935e+02 -1.34696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51489e+04 -7.95468e+04 1.07334e+06 3.03620e+02 -2.03838e+02 Constr. rmsd 3.17982e-06 DD step 36444999 vol min/aver 0.344 load imb.: force 7.9% pme mesh/force 1.212 Step Time 36445000 72890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34400e+03 2.42541e+04 1.69627e+04 1.82939e+02 2.81035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34749e+04 -2.08120e+03 -1.48147e+05 5.60937e+02 -1.34589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54934e+04 -7.90952e+04 1.07361e+06 3.05517e+02 4.08051e+02 Constr. rmsd 3.22866e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36449999 vol min/aver 0.328! load imb.: force 5.3% pme mesh/force 1.240 Step Time 36450000 72900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46165e+03 2.42595e+04 1.70142e+04 1.36310e+02 2.78889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36575e+04 -2.03994e+03 -1.47787e+05 5.77085e+02 -1.34247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51440e+04 -7.91030e+04 1.07362e+06 3.03593e+02 -3.51304e+02 Constr. rmsd 3.23342e-06 DD step 36454999 vol min/aver 0.336 load imb.: force 7.2% pme mesh/force 1.203 Step Time 36455000 72910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51231e+03 2.38198e+04 1.68356e+04 1.76814e+02 2.73055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37714e+04 -2.76706e+03 -1.47344e+05 5.66205e+02 -1.35242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54238e+04 -7.98178e+04 1.07380e+06 3.05134e+02 -1.71346e+02 Constr. rmsd 3.19427e-06 DD step 36459999 vol min/aver 0.379 load imb.: force 6.1% pme mesh/force 1.180 Step Time 36460000 72920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27771e+03 2.40714e+04 1.68717e+04 1.69474e+02 2.86080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36469e+04 -2.60130e+03 -1.48035e+05 6.18355e+02 -1.35414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50293e+04 -8.03844e+04 1.07419e+06 3.02962e+02 -2.09490e+02 Constr. rmsd 3.11188e-06 DD step 36464999 vol min/aver 0.376 load imb.: force 8.9% pme mesh/force 1.212 Step Time 36465000 72930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32932e+03 2.42338e+04 1.69136e+04 1.69474e+02 2.82822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35401e+04 -2.51117e+03 -1.49160e+05 5.52768e+02 -1.36184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47776e+04 -8.14060e+04 1.07444e+06 3.01576e+02 -1.93618e+02 Constr. rmsd 3.04913e-06 DD step 36469999 vol min/aver 0.311 load imb.: force 7.1% pme mesh/force 1.156 Step Time 36470000 72940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41720e+03 2.40288e+04 1.68563e+04 1.75884e+02 2.79595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34821e+04 -1.69534e+03 -1.48863e+05 5.94753e+02 -1.35172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55321e+04 -7.96398e+04 1.07459e+06 3.05730e+02 1.63737e+02 Constr. rmsd 3.31453e-06 DD step 36474999 vol min/aver 0.346 load imb.: force 6.5% pme mesh/force 1.223 Step Time 36475000 72950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23616e+03 2.37032e+04 1.69497e+04 1.45761e+02 2.78021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32919e+04 -2.57363e+03 -1.49318e+05 5.61779e+02 -1.36807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48401e+04 -8.19669e+04 1.07464e+06 3.01920e+02 -9.26155e+01 Constr. rmsd 3.17104e-06 DD step 36479999 vol min/aver 0.424 load imb.: force 7.3% pme mesh/force 1.225 Step Time 36480000 72960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33613e+03 2.44047e+04 1.69107e+04 1.92746e+02 2.96009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34814e+04 -2.54531e+03 -1.47508e+05 5.99402e+02 -1.34131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52577e+04 -7.88731e+04 1.07472e+06 3.04219e+02 3.41724e+02 Constr. rmsd 3.31550e-06 DD step 36484999 vol min/aver 0.327 load imb.: force 7.7% pme mesh/force 1.214 Step Time 36485000 72970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31374e+03 2.37971e+04 1.71445e+04 1.96768e+02 2.80658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35825e+04 -3.01240e+03 -1.47209e+05 6.08365e+02 -1.34937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46598e+04 -8.02770e+04 1.07490e+06 3.00928e+02 9.14786e+01 Constr. rmsd 3.24311e-06 DD step 36489999 vol min/aver 0.305 load imb.: force 5.6% pme mesh/force 1.182 Step Time 36490000 72980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22323e+03 2.40410e+04 1.69483e+04 1.69640e+02 2.93771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33140e+04 -2.12520e+03 -1.48828e+05 5.74400e+02 -1.35373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54112e+04 -7.99617e+04 1.07531e+06 3.05064e+02 4.78589e+02 Constr. rmsd 3.21300e-06 DD step 36494999 vol min/aver 0.334 load imb.: force 6.2% pme mesh/force 1.233 Step Time 36495000 72990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28005e+03 2.39600e+04 1.67852e+04 1.95144e+02 2.82240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35112e+04 -1.41196e+03 -1.50239e+05 5.79879e+02 -1.36540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52296e+04 -8.13104e+04 1.07526e+06 3.04064e+02 1.60849e+02 Constr. rmsd 3.17757e-06 DD step 36499999 vol min/aver 0.310 load imb.: force 6.6% pme mesh/force 1.226 Step Time 36500000 73000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22603e+03 2.38604e+04 1.68091e+04 2.22484e+02 2.82712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37963e+04 -2.51994e+03 -1.48232e+05 6.22278e+02 -1.35981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44186e+04 -8.15625e+04 1.07533e+06 2.99600e+02 -6.58952e+01 Constr. rmsd 3.15464e-06 DD step 36504999 vol min/aver 0.326 load imb.: force 9.0% pme mesh/force 1.261 Step Time 36505000 73010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41863e+03 2.38665e+04 1.68821e+04 1.79120e+02 2.90787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36262e+04 -2.57497e+03 -1.48323e+05 5.67499e+02 -1.35703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53661e+04 -8.03365e+04 1.07563e+06 3.04816e+02 9.68890e+01 Constr. rmsd 3.27696e-06 DD step 36509999 vol min/aver 0.315 load imb.: force 4.3% pme mesh/force 1.236 Step Time 36510000 73020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38413e+03 2.38505e+04 1.67529e+04 1.43856e+02 2.85999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35376e+04 -2.60150e+03 -1.48165e+05 5.35245e+02 -1.35777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45467e+04 -8.12305e+04 1.07585e+06 3.00305e+02 1.06183e+02 Constr. rmsd 3.05108e-06 DD step 36514999 vol min/aver 0.349 load imb.: force 6.8% pme mesh/force 1.205 Step Time 36515000 73030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26761e+03 2.42744e+04 1.67520e+04 1.77533e+02 2.75004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34942e+04 -2.33817e+03 -1.48296e+05 5.83740e+02 -1.35323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51744e+04 -8.01486e+04 1.07593e+06 3.03760e+02 -8.60913e+01 Constr. rmsd 3.02681e-06 DD step 36519999 vol min/aver 0.348 load imb.: force 6.0% pme mesh/force 1.179 Step Time 36520000 73040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32409e+03 2.39665e+04 1.68231e+04 1.76273e+02 2.84039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34649e+04 -2.27938e+03 -1.48154e+05 5.63699e+02 -1.35205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54457e+04 -7.97590e+04 1.07608e+06 3.05254e+02 3.38880e+02 Constr. rmsd 3.32497e-06 DD step 36524999 vol min/aver 0.311 load imb.: force 5.8% pme mesh/force 1.208 Step Time 36525000 73050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48287e+03 2.37478e+04 1.69059e+04 1.50714e+02 2.87322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37291e+04 -2.44465e+03 -1.48753e+05 5.79805e+02 -1.36187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52820e+04 -8.09050e+04 1.07621e+06 3.04353e+02 1.03769e+02 Constr. rmsd 3.18275e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36529999 vol min/aver 0.341! load imb.: force 8.5% pme mesh/force 1.186 Step Time 36530000 73060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39475e+03 2.38512e+04 1.67846e+04 1.79386e+02 2.79374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32101e+04 -2.01593e+03 -1.49399e+05 5.80329e+02 -1.36041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50684e+04 -8.09726e+04 1.07624e+06 3.03177e+02 4.49981e+01 Constr. rmsd 3.04984e-06 DD step 36534999 vol min/aver 0.334 load imb.: force 6.8% pme mesh/force 1.199 Step Time 36535000 73070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27271e+03 2.39475e+04 1.68833e+04 1.65939e+02 2.83686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32050e+04 -2.79332e+03 -1.48214e+05 5.79589e+02 -1.35527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51290e+04 -8.03976e+04 1.07665e+06 3.03510e+02 -3.03642e+02 Constr. rmsd 3.22503e-06 DD step 36539999 vol min/aver 0.360 load imb.: force 12.1% pme mesh/force 1.091 Step Time 36540000 73080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30485e+03 2.39219e+04 1.68278e+04 1.31296e+02 2.87267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34977e+04 -1.71195e+03 -1.49510e+05 5.95578e+02 -1.36066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57701e+04 -8.02958e+04 1.07687e+06 3.07040e+02 7.60059e+02 Constr. rmsd 3.27962e-06 DD step 36544999 vol min/aver 0.324 load imb.: force 5.6% pme mesh/force 1.185 Step Time 36545000 73090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30078e+03 2.41759e+04 1.68542e+04 1.46735e+02 2.83019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32386e+04 -1.78833e+03 -1.49270e+05 6.13571e+02 -1.35375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57005e+04 -7.96747e+04 1.07685e+06 3.06657e+02 5.66486e+01 Constr. rmsd 3.23134e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36549999 vol min/aver 0.362! load imb.: force 7.5% pme mesh/force 1.207 Step Time 36550000 73100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48984e+03 2.42770e+04 1.66706e+04 1.85662e+02 2.82743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34249e+04 -2.52288e+03 -1.48270e+05 5.66549e+02 -1.35201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47356e+04 -8.04652e+04 1.07716e+06 3.01345e+02 3.22591e+02 Constr. rmsd 3.01713e-06 DD step 36554999 vol min/aver 0.333 load imb.: force 5.6% pme mesh/force 1.207 Step Time 36555000 73110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51127e+03 2.40037e+04 1.70469e+04 1.63639e+02 2.79453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31678e+04 -2.95498e+03 -1.47757e+05 5.96919e+02 -1.34762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48491e+04 -7.99133e+04 1.07729e+06 3.01970e+02 -5.95098e+01 Constr. rmsd 3.19039e-06 DD step 36559999 vol min/aver 0.313 load imb.: force 8.8% pme mesh/force 1.205 Step Time 36560000 73120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32142e+03 2.43994e+04 1.67866e+04 1.43296e+02 2.88641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31428e+04 -1.93681e+03 -1.48378e+05 6.12110e+02 -1.34309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62220e+04 -7.80868e+04 1.07752e+06 3.09528e+02 4.81249e+02 Constr. rmsd 3.34501e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36564999 vol min/aver 0.299! load imb.: force 8.9% pme mesh/force 1.198 Step Time 36565000 73130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19282e+03 2.41415e+04 1.67283e+04 1.93134e+02 2.77788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32130e+04 -2.40480e+03 -1.48417e+05 5.94622e+02 -1.35407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51037e+04 -8.03031e+04 1.07765e+06 3.03372e+02 1.50851e+02 Constr. rmsd 3.20631e-06 DD step 36569999 vol min/aver 0.330 load imb.: force 4.8% pme mesh/force 1.196 Step Time 36570000 73140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44883e+03 2.38805e+04 1.68453e+04 1.79947e+02 2.85363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29544e+04 -2.53425e+03 -1.48611e+05 5.93611e+02 -1.35298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42073e+04 -8.10908e+04 1.07765e+06 2.98436e+02 -3.87539e+01 Constr. rmsd 2.94437e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36574999 vol min/aver 0.320! load imb.: force 6.6% pme mesh/force 1.206 Step Time 36575000 73150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36218e+03 2.46822e+04 1.68150e+04 1.71600e+02 2.75300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30042e+04 -3.09284e+03 -1.47300e+05 5.85488e+02 -1.34027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52161e+04 -7.88112e+04 1.07779e+06 3.03990e+02 -4.43111e+02 Constr. rmsd 3.16638e-06 DD step 36579999 vol min/aver 0.412 load imb.: force 8.5% pme mesh/force 1.207 Step Time 36580000 73160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45280e+03 2.39318e+04 1.69911e+04 1.86690e+02 2.86096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34144e+04 -2.12749e+03 -1.49306e+05 5.69897e+02 -1.35854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49835e+04 -8.08708e+04 1.07816e+06 3.02710e+02 2.03620e+02 Constr. rmsd 3.08181e-06 DD step 36584999 vol min/aver 0.360 load imb.: force 8.1% pme mesh/force 1.185 Step Time 36585000 73170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34960e+03 2.39589e+04 1.68314e+04 1.68902e+02 2.78402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32665e+04 -2.50554e+03 -1.48050e+05 5.68396e+02 -1.35160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51533e+04 -8.00072e+04 1.07812e+06 3.03644e+02 -1.91259e+02 Constr. rmsd 3.18347e-06 DD step 36589999 vol min/aver 0.358 load imb.: force 5.9% pme mesh/force 1.234 Step Time 36590000 73180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37946e+03 2.34794e+04 1.67507e+04 1.71208e+02 2.76977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31256e+04 -2.92811e+03 -1.48747e+05 5.63148e+02 -1.36687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41414e+04 -8.25457e+04 1.07824e+06 2.98074e+02 -8.39010e+02 Constr. rmsd 3.05278e-06 DD step 36594999 vol min/aver 0.357 load imb.: force 5.9% pme mesh/force 1.225 Step Time 36595000 73190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25449e+03 2.39023e+04 1.68841e+04 1.75999e+02 2.84512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33877e+04 -2.33721e+03 -1.48918e+05 5.75956e+02 -1.36005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49047e+04 -8.10999e+04 1.07842e+06 3.02276e+02 2.68187e+01 Constr. rmsd 3.17604e-06 DD step 36599999 vol min/aver 0.302 load imb.: force 4.9% pme mesh/force 1.211 Step Time 36600000 73200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41266e+03 2.40920e+04 1.67777e+04 1.71735e+02 2.81816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33381e+04 -2.42782e+03 -1.48897e+05 5.69915e+02 -1.35821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53959e+04 -8.04252e+04 1.07875e+06 3.04980e+02 7.44380e+01 Constr. rmsd 3.22139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36604999 vol min/aver 0.313! load imb.: force 9.5% pme mesh/force 1.188 Step Time 36605000 73210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32995e+03 2.42397e+04 1.64400e+04 1.60017e+02 2.77915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33224e+04 -2.54687e+03 -1.48641e+05 5.93582e+02 -1.35968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51923e+04 -8.07757e+04 1.07879e+06 3.03859e+02 -2.76190e+01 Constr. rmsd 3.16594e-06 DD step 36609999 vol min/aver 0.302 load imb.: force 7.6% pme mesh/force 1.170 Step Time 36610000 73220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52087e+03 2.40613e+04 1.67780e+04 1.64867e+02 2.71974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32906e+04 -2.35390e+03 -1.48002e+05 5.60880e+02 -1.34841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46540e+04 -8.01866e+04 1.07894e+06 3.00896e+02 8.46738e+01 Constr. rmsd 3.20561e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36614999 vol min/aver 0.303! load imb.: force 7.0% pme mesh/force 1.237 Step Time 36615000 73230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43406e+03 2.39887e+04 1.67291e+04 1.72253e+02 2.79148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28253e+04 -3.03442e+03 -1.48343e+05 5.83775e+02 -1.35504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54955e+04 -8.00082e+04 1.07919e+06 3.05529e+02 -7.39023e+01 Constr. rmsd 3.21803e-06 DD step 36619999 vol min/aver 0.296 load imb.: force 9.6% pme mesh/force 1.202 Step Time 36620000 73240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38832e+03 2.37106e+04 1.68838e+04 2.04744e+02 2.75529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32222e+04 -2.82703e+03 -1.48357e+05 5.76042e+02 -1.35887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47790e+04 -8.11084e+04 1.07925e+06 3.01584e+02 -3.63740e+02 Constr. rmsd 3.17105e-06 DD step 36624999 vol min/aver 0.352 load imb.: force 7.9% pme mesh/force 1.181 Step Time 36625000 73250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38723e+03 2.38128e+04 1.64067e+04 1.96219e+02 2.85624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29628e+04 -2.22071e+03 -1.49317e+05 5.40174e+02 -1.36301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45421e+04 -8.17590e+04 1.07946e+06 3.00279e+02 2.15630e+02 Constr. rmsd 3.04625e-06 DD step 36629999 vol min/aver 0.308 load imb.: force 7.6% pme mesh/force 1.221 Step Time 36630000 73260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50832e+03 2.41775e+04 1.65939e+04 1.94227e+02 2.77723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35201e+04 -2.33377e+03 -1.49070e+05 5.71155e+02 -1.36102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54697e+04 -8.06320e+04 1.07961e+06 3.05387e+02 4.40969e+02 Constr. rmsd 3.26335e-06 DD step 36634999 vol min/aver 0.299 load imb.: force 8.7% pme mesh/force 1.175 Step Time 36635000 73270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39192e+03 2.38286e+04 1.68732e+04 1.65155e+02 2.72564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33774e+04 -2.27370e+03 -1.49104e+05 5.73264e+02 -1.36197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51866e+04 -8.10107e+04 1.07970e+06 3.03828e+02 -2.51471e+02 Constr. rmsd 3.10734e-06 DD step 36639999 vol min/aver 0.297 load imb.: force 12.1% pme mesh/force 1.219 Step Time 36640000 73280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54604e+03 2.41064e+04 1.68915e+04 2.03671e+02 2.81152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37601e+04 -2.12982e+03 -1.48274e+05 5.83641e+02 -1.35022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50258e+04 -7.99957e+04 1.07966e+06 3.02942e+02 1.23096e+02 Constr. rmsd 3.23579e-06 DD step 36644999 vol min/aver 0.329 load imb.: force 8.3% pme mesh/force 1.163 Step Time 36645000 73290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32213e+03 2.39464e+04 1.68248e+04 1.47457e+02 2.87501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30380e+04 -2.20357e+03 -1.49218e+05 5.96053e+02 -1.35748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53422e+04 -8.04056e+04 1.08007e+06 3.04685e+02 -5.56377e+01 Constr. rmsd 3.06056e-06 DD step 36649999 vol min/aver 0.316 load imb.: force 5.8% pme mesh/force 1.218 Step Time 36650000 73300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44457e+03 2.41507e+04 1.66950e+04 1.64473e+02 2.80904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30958e+04 -2.89399e+03 -1.47652e+05 5.64504e+02 -1.34813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50805e+04 -7.97329e+04 1.08038e+06 3.03244e+02 -1.74200e+02 Constr. rmsd 3.31117e-06 DD step 36654999 vol min/aver 0.316 load imb.: force 5.9% pme mesh/force 1.239 Step Time 36655000 73310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43608e+03 2.40217e+04 1.67358e+04 2.00876e+02 2.79336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33332e+04 -2.36065e+03 -1.49585e+05 5.60514e+02 -1.36530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48205e+04 -8.17097e+04 1.08039e+06 3.01812e+02 -4.57695e+01 Constr. rmsd 3.07100e-06 DD step 36659999 vol min/aver 0.334 load imb.: force 9.2% pme mesh/force 1.238 Step Time 36660000 73320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52408e+03 2.37931e+04 1.66359e+04 1.46189e+02 2.84033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31457e+04 -1.68400e+03 -1.48887e+05 5.98063e+02 -1.35179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50131e+04 -8.01660e+04 1.08039e+06 3.02873e+02 2.40592e+02 Constr. rmsd 3.14342e-06 DD step 36664999 vol min/aver 0.306 load imb.: force 6.5% pme mesh/force 1.209 Step Time 36665000 73330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41635e+03 2.37365e+04 1.67292e+04 1.45392e+02 2.76126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34608e+04 -2.42860e+03 -1.48762e+05 5.72359e+02 -1.36290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49805e+04 -8.13097e+04 1.08060e+06 3.02693e+02 -1.83518e+02 Constr. rmsd 3.20227e-06 DD step 36669999 vol min/aver 0.372 load imb.: force 6.3% pme mesh/force 1.220 Step Time 36670000 73340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28221e+03 2.39251e+04 1.65168e+04 1.85821e+02 2.81552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36337e+04 -2.10130e+03 -1.49047e+05 5.53586e+02 -1.36503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45548e+04 -8.19486e+04 1.08073e+06 3.00349e+02 2.11003e+02 Constr. rmsd 3.04205e-06 DD step 36674999 vol min/aver 0.314 load imb.: force 9.2% pme mesh/force 1.204 Step Time 36675000 73350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16702e+03 2.42146e+04 1.67269e+04 1.47374e+02 2.83403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34182e+04 -1.65355e+03 -1.49698e+05 5.74580e+02 -1.36105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47459e+04 -8.13595e+04 1.08099e+06 3.01402e+02 -1.66329e+02 Constr. rmsd 3.25855e-06 DD step 36679999 vol min/aver 0.308 load imb.: force 8.0% pme mesh/force 1.221 Step Time 36680000 73360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44041e+03 2.43803e+04 1.67244e+04 1.70708e+02 2.71226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34005e+04 -2.10268e+03 -1.48708e+05 5.95724e+02 -1.35187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55489e+04 -7.96380e+04 1.08103e+06 3.05823e+02 1.30616e+02 Constr. rmsd 3.18273e-06 DD step 36684999 vol min/aver 0.317 load imb.: force 7.1% pme mesh/force 1.232 Step Time 36685000 73370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37140e+03 2.37094e+04 1.67458e+04 1.23732e+02 2.89539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35171e+04 -1.71504e+03 -1.49416e+05 5.70211e+02 -1.36233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46946e+04 -8.15381e+04 1.08136e+06 3.01119e+02 6.66844e+02 Constr. rmsd 3.12223e-06 DD step 36689999 vol min/aver 0.308 load imb.: force 5.9% pme mesh/force 1.237 Step Time 36690000 73380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49242e+03 2.39444e+04 1.68595e+04 1.75733e+02 2.78814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31838e+04 -2.09312e+03 -1.49219e+05 6.13279e+02 -1.35623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51044e+04 -8.05184e+04 1.08147e+06 3.03375e+02 2.63163e+02 Constr. rmsd 3.25754e-06 DD step 36694999 vol min/aver 0.330 load imb.: force 12.8% pme mesh/force 1.254 Step Time 36695000 73390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27735e+03 2.40766e+04 1.68319e+04 1.82828e+02 2.96998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30561e+04 -2.95189e+03 -1.48428e+05 6.02720e+02 -1.35494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45947e+04 -8.08996e+04 1.08161e+06 3.00569e+02 -1.55273e+02 Constr. rmsd 3.22915e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 36699999 vol min/aver 0.337! load imb.: force 7.0% pme mesh/force 1.235 Step Time 36700000 73400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36484e+03 2.38748e+04 1.67303e+04 1.69061e+02 2.83558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28583e+04 -2.42316e+03 -1.49361e+05 5.90177e+02 -1.36078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43444e+04 -8.17333e+04 1.08192e+06 2.99191e+02 -5.95273e+01 Constr. rmsd 3.17037e-06 DD step 36704999 vol min/aver 0.374 load imb.: force 8.1% pme mesh/force 1.196 Step Time 36705000 73410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42577e+03 2.41049e+04 1.66160e+04 1.68972e+02 2.65742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32951e+04 -2.30745e+03 -1.48844e+05 5.46257e+02 -1.35928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49720e+04 -8.09558e+04 1.08187e+06 3.02646e+02 -5.07905e+02 Constr. rmsd 3.11575e-06 DD step 36709999 vol min/aver 0.322 load imb.: force 6.9% pme mesh/force 1.228 Step Time 36710000 73420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33736e+03 2.38796e+04 1.66080e+04 1.93676e+02 2.78227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34758e+04 -2.53355e+03 -1.48669e+05 5.83843e+02 -1.36293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55423e+04 -8.07510e+04 1.08209e+06 3.05786e+02 -5.15164e+02 Constr. rmsd 3.18386e-06 DD step 36714999 vol min/aver 0.350 load imb.: force 4.3% pme mesh/force 1.205 Step Time 36715000 73430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21010e+03 2.41674e+04 1.67210e+04 1.88901e+02 2.73358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36670e+04 -1.77690e+03 -1.48848e+05 5.58842e+02 -1.35712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53263e+04 -8.03855e+04 1.08207e+06 3.04597e+02 -6.59799e+01 Constr. rmsd 3.21766e-06 DD step 36719999 vol min/aver 0.352 load imb.: force 10.9% pme mesh/force 1.227 Step Time 36720000 73440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34505e+03 2.38662e+04 1.67993e+04 1.92854e+02 2.83053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32301e+04 -2.90818e+03 -1.48487e+05 6.14423e+02 -1.35977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52354e+04 -8.07414e+04 1.08257e+06 3.04096e+02 -6.35210e+01 Constr. rmsd 3.14437e-06 DD step 36724999 vol min/aver 0.363 load imb.: force 6.9% pme mesh/force 1.191 Step Time 36725000 73450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52850e+03 2.41055e+04 1.67803e+04 1.74880e+02 2.92161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31753e+04 -2.71583e+03 -1.48399e+05 5.61948e+02 -1.35217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51581e+04 -8.00592e+04 1.08260e+06 3.03671e+02 -3.36018e+02 Constr. rmsd 3.26003e-06 DD step 36729999 vol min/aver 0.396 load imb.: force 6.4% pme mesh/force 1.253 Step Time 36730000 73460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39964e+03 2.36868e+04 1.67342e+04 1.72249e+02 2.87636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33484e+04 -2.54722e+03 -1.48840e+05 5.87313e+02 -1.36279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41969e+04 -8.20820e+04 1.08273e+06 2.98379e+02 -1.16043e+02 Constr. rmsd 3.04231e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36734999 vol min/aver 0.316! load imb.: force 6.1% pme mesh/force 1.220 Step Time 36735000 73470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35136e+03 2.39232e+04 1.68162e+04 1.75532e+02 2.90557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34232e+04 -2.73657e+03 -1.48440e+05 6.01038e+02 -1.35827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52488e+04 -8.05781e+04 1.08291e+06 3.04170e+02 -8.86175e+01 Constr. rmsd 3.30312e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36739999 vol min/aver 0.296! load imb.: force 7.0% pme mesh/force 1.209 Step Time 36740000 73480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37524e+03 2.41734e+04 1.68651e+04 1.89095e+02 2.83870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37297e+04 -2.64728e+03 -1.47704e+05 6.13929e+02 -1.35025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54606e+04 -7.95648e+04 1.08328e+06 3.05336e+02 -2.04892e+02 Constr. rmsd 3.36191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36744999 vol min/aver 0.367! load imb.: force 5.8% pme mesh/force 1.208 Step Time 36745000 73490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40898e+03 2.37985e+04 1.67374e+04 1.54191e+02 2.81360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36870e+04 -2.66178e+03 -1.48410e+05 5.56537e+02 -1.36290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52973e+04 -8.09926e+04 1.08314e+06 3.04437e+02 -3.32434e+01 Constr. rmsd 3.24858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36749999 vol min/aver 0.330! load imb.: force 5.7% pme mesh/force 1.232 Step Time 36750000 73500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37530e+03 2.36613e+04 1.67227e+04 1.70460e+02 2.80455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37989e+04 -2.11511e+03 -1.48497e+05 5.89307e+02 -1.36087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58386e+04 -8.02488e+04 1.08331e+06 3.07417e+02 2.54181e+01 Constr. rmsd 3.22876e-06 DD step 36754999 vol min/aver 0.382 load imb.: force 6.0% pme mesh/force 1.211 Step Time 36755000 73510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48221e+03 2.39013e+04 1.69371e+04 1.57459e+02 2.85753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36039e+04 -2.58983e+03 -1.47982e+05 5.94988e+02 -1.35245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53288e+04 -7.99166e+04 1.08355e+06 3.04611e+02 -1.86263e+02 Constr. rmsd 3.27914e-06 DD step 36759999 vol min/aver 0.318 load imb.: force 5.4% pme mesh/force 1.211 Step Time 36760000 73520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13404e+03 2.43322e+04 1.70148e+04 1.80233e+02 2.85044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35684e+04 -1.81081e+03 -1.49450e+05 5.67544e+02 -1.35750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43351e+04 -8.14148e+04 1.08375e+06 2.99140e+02 -4.98622e+01 Constr. rmsd 3.22069e-06 DD step 36764999 vol min/aver 0.321 load imb.: force 7.7% pme mesh/force 1.232 Step Time 36765000 73530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28212e+03 2.42894e+04 1.67489e+04 1.53330e+02 2.87949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32638e+04 -2.27129e+03 -1.48814e+05 5.62318e+02 -1.35434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49158e+04 -8.05178e+04 1.08404e+06 3.02337e+02 3.25647e+02 Constr. rmsd 3.16055e-06 DD step 36769999 vol min/aver 0.433 load imb.: force 6.7% pme mesh/force 1.262 Step Time 36770000 73540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31135e+03 2.41404e+04 1.67580e+04 1.60593e+02 2.84352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36673e+04 -2.34035e+03 -1.48924e+05 5.50093e+02 -1.36168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50097e+04 -8.11580e+04 1.08434e+06 3.02854e+02 5.55350e+02 Constr. rmsd 3.23118e-06 DD step 36774999 vol min/aver 0.394 load imb.: force 5.5% pme mesh/force 1.219 Step Time 36775000 73550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14658e+03 2.43483e+04 1.68765e+04 1.69098e+02 2.78722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38698e+04 -2.72073e+03 -1.47693e+05 5.33963e+02 -1.35422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49938e+04 -8.04282e+04 1.08426e+06 3.02766e+02 -8.57027e+01 Constr. rmsd 3.07842e-06 DD step 36779999 vol min/aver 0.501 load imb.: force 5.3% pme mesh/force 1.231 Step Time 36780000 73560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32957e+03 2.43582e+04 1.68596e+04 1.94644e+02 2.90854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36202e+04 -1.94619e+03 -1.48301e+05 5.79224e+02 -1.34638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56015e+04 -7.90361e+04 1.08433e+06 3.06112e+02 -3.16501e+02 Constr. rmsd 3.11120e-06 DD step 36784999 vol min/aver 0.360 load imb.: force 8.5% pme mesh/force 1.249 Step Time 36785000 73570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43600e+03 2.43515e+04 1.67649e+04 2.05589e+02 2.78854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39446e+04 -2.68705e+03 -1.47737e+05 5.90482e+02 -1.35231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48808e+04 -8.03505e+04 1.08456e+06 3.02144e+02 -2.55226e+02 Constr. rmsd 3.11296e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36789999 vol min/aver 0.314! load imb.: force 5.9% pme mesh/force 1.219 Step Time 36790000 73580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37293e+03 2.41665e+04 1.68562e+04 2.10880e+02 2.79319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38901e+04 -3.07908e+03 -1.47349e+05 5.87785e+02 -1.35331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47257e+04 -8.06055e+04 1.08490e+06 3.01290e+02 -2.61626e+02 Constr. rmsd 3.06842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36794999 vol min/aver 0.315! load imb.: force 6.5% pme mesh/force 1.216 Step Time 36795000 73590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47746e+03 2.40203e+04 1.67716e+04 1.47587e+02 2.82462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39242e+04 -2.03686e+03 -1.49271e+05 5.71295e+02 -1.36419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49172e+04 -8.15017e+04 1.08499e+06 3.02345e+02 5.33464e+02 Constr. rmsd 3.04617e-06 DD step 36799999 vol min/aver 0.336 load imb.: force 6.1% pme mesh/force 1.208 Step Time 36800000 73600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41394e+03 2.43299e+04 1.68863e+04 1.40553e+02 2.90815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36781e+04 -2.66579e+03 -1.47871e+05 5.93382e+02 -1.34943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53267e+04 -7.96159e+04 1.08514e+06 3.04599e+02 -2.18304e+01 Constr. rmsd 3.14792e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36804999 vol min/aver 0.293! load imb.: force 8.2% pme mesh/force 1.217 Step Time 36805000 73610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17383e+03 2.40571e+04 1.69441e+04 1.77146e+02 2.92897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38750e+04 -2.44000e+03 -1.48701e+05 5.97528e+02 -1.36137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53371e+04 -8.08004e+04 1.08514e+06 3.04656e+02 2.29459e+02 Constr. rmsd 3.21783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36809999 vol min/aver 0.294! load imb.: force 6.7% pme mesh/force 1.236 Step Time 36810000 73620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43987e+03 2.35714e+04 1.68063e+04 1.94035e+02 2.89033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39597e+04 -2.57908e+03 -1.48495e+05 5.82513e+02 -1.36550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48614e+04 -8.16883e+04 1.08538e+06 3.02037e+02 1.41083e+02 Constr. rmsd 3.27673e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36814999 vol min/aver 0.324! load imb.: force 8.5% pme mesh/force 1.236 Step Time 36815000 73630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54204e+03 2.41946e+04 1.67023e+04 2.00814e+02 2.70569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39521e+04 -2.15867e+03 -1.48325e+05 5.87880e+02 -1.35503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54795e+04 -8.00231e+04 1.08544e+06 3.05441e+02 3.38016e+02 Constr. rmsd 3.26061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36819999 vol min/aver 0.322! load imb.: force 6.5% pme mesh/force 1.202 Step Time 36820000 73640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33370e+03 2.39610e+04 1.69311e+04 1.88147e+02 2.61289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39111e+04 -2.64897e+03 -1.48093e+05 5.96307e+02 -1.36030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50349e+04 -8.09955e+04 1.08578e+06 3.02992e+02 -7.67315e+02 Constr. rmsd 3.23921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36824999 vol min/aver 0.299! load imb.: force 6.9% pme mesh/force 1.244 Step Time 36825000 73650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23228e+03 2.41229e+04 1.68962e+04 1.43377e+02 2.78350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37756e+04 -2.14846e+03 -1.48562e+05 5.70835e+02 -1.35737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56418e+04 -8.00952e+04 1.08595e+06 3.06334e+02 -1.73051e+02 Constr. rmsd 3.31905e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36829999 vol min/aver 0.304! load imb.: force 8.5% pme mesh/force 1.224 Step Time 36830000 73660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31760e+03 2.39608e+04 1.67924e+04 2.19302e+02 2.85238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39611e+04 -2.48804e+03 -1.48459e+05 5.90667e+02 -1.36175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58193e+04 -8.03561e+04 1.08628e+06 3.07311e+02 5.01351e+02 Constr. rmsd 3.24576e-06 DD step 36834999 vol min/aver 0.349 load imb.: force 6.7% pme mesh/force 1.163 Step Time 36835000 73670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43510e+03 2.37436e+04 1.67688e+04 1.81911e+02 2.81618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39481e+04 -2.53529e+03 -1.48042e+05 5.71793e+02 -1.36008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56497e+04 -8.03587e+04 1.08609e+06 3.06378e+02 -1.82274e+02 Constr. rmsd 3.23438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36839999 vol min/aver 0.334! load imb.: force 6.9% pme mesh/force 1.195 Step Time 36840000 73680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16575e+03 2.36210e+04 1.70778e+04 1.94498e+02 2.82966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37628e+04 -1.99048e+03 -1.49024e+05 6.17400e+02 -1.36271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47594e+04 -8.15113e+04 1.08633e+06 3.01476e+02 2.03481e+02 Constr. rmsd 3.31105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36844999 vol min/aver 0.298! load imb.: force 8.7% pme mesh/force 1.176 Step Time 36845000 73690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33519e+03 2.38685e+04 1.69238e+04 1.70722e+02 2.84688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40147e+04 -2.61503e+03 -1.48248e+05 5.71109e+02 -1.36162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56077e+04 -8.05543e+04 1.08644e+06 3.06146e+02 4.23024e+02 Constr. rmsd 3.15634e-06 DD step 36849999 vol min/aver 0.326 load imb.: force 5.2% pme mesh/force 1.236 Step Time 36850000 73700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28694e+03 2.35332e+04 1.68688e+04 1.46407e+02 2.86702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38734e+04 -1.80062e+03 -1.49328e+05 5.71131e+02 -1.36729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49152e+04 -8.18138e+04 1.08655e+06 3.02334e+02 3.37502e+02 Constr. rmsd 3.17513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36854999 vol min/aver 0.322! load imb.: force 8.1% pme mesh/force 1.195 Step Time 36855000 73710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32605e+03 2.43897e+04 1.70987e+04 1.63197e+02 2.77421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37886e+04 -2.08682e+03 -1.49310e+05 5.90586e+02 -1.35843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43528e+04 -8.14903e+04 1.08691e+06 2.99237e+02 -1.20996e+02 Constr. rmsd 3.08439e-06 DD step 36859999 vol min/aver 0.340 load imb.: force 6.0% pme mesh/force 1.225 Step Time 36860000 73720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29792e+03 2.41197e+04 1.69628e+04 1.79195e+02 2.80022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38574e+04 -2.08229e+03 -1.48218e+05 5.42491e+02 -1.35255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56528e+04 -7.96022e+04 1.08697e+06 3.06395e+02 4.46393e+02 Constr. rmsd 3.21358e-06 DD step 36864999 vol min/aver 0.375 load imb.: force 7.5% pme mesh/force 1.180 Step Time 36865000 73730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36759e+03 2.37551e+04 1.70928e+04 1.78094e+02 2.83883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35022e+04 -2.12193e+03 -1.48297e+05 5.82230e+02 -1.35106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52864e+04 -7.98197e+04 1.08692e+06 3.04377e+02 1.23298e+02 Constr. rmsd 3.22960e-06 DD step 36869999 vol min/aver 0.351 load imb.: force 5.7% pme mesh/force 1.217 Step Time 36870000 73740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30967e+03 2.45316e+04 1.67772e+04 1.51216e+02 2.78424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37910e+04 -3.05266e+03 -1.46999e+05 5.84150e+02 -1.34705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51561e+04 -7.95487e+04 1.08719e+06 3.03660e+02 -1.99348e+02 Constr. rmsd 3.19022e-06 DD step 36874999 vol min/aver 0.337 load imb.: force 4.6% pme mesh/force 1.228 Step Time 36875000 73750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31532e+03 2.41453e+04 1.70252e+04 1.73619e+02 2.84131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40587e+04 -2.78355e+03 -1.48741e+05 5.95544e+02 -1.36487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50253e+04 -8.14620e+04 1.08749e+06 3.02940e+02 -1.34166e+02 Constr. rmsd 3.06015e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36879999 vol min/aver 0.304! load imb.: force 6.3% pme mesh/force 1.227 Step Time 36880000 73760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42401e+03 2.37049e+04 1.69526e+04 1.74972e+02 2.84834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35715e+04 -3.32309e+03 -1.47542e+05 5.67588e+02 -1.35764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51404e+04 -8.06240e+04 1.08744e+06 3.03573e+02 1.10812e+01 Constr. rmsd 3.23756e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36884999 vol min/aver 0.310! load imb.: force 8.0% pme mesh/force 1.212 Step Time 36885000 73770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35821e+03 2.40682e+04 1.71425e+04 1.89242e+02 2.83946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34956e+04 -2.27150e+03 -1.49267e+05 5.73693e+02 -1.35862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48390e+04 -8.10234e+04 1.08770e+06 3.01914e+02 -9.81108e+00 Constr. rmsd 3.20054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36889999 vol min/aver 0.302! load imb.: force 6.6% pme mesh/force 1.197 Step Time 36890000 73780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20288e+03 2.39988e+04 1.69630e+04 1.59959e+02 2.82011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36342e+04 -2.71072e+03 -1.48795e+05 6.02817e+02 -1.36392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49571e+04 -8.14350e+04 1.08802e+06 3.02564e+02 -2.89671e+02 Constr. rmsd 3.10938e-06 DD step 36894999 vol min/aver 0.408 load imb.: force 8.3% pme mesh/force 1.215 Step Time 36895000 73790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36902e+03 2.38133e+04 1.70701e+04 1.78373e+02 2.86178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37170e+04 -2.54570e+03 -1.48331e+05 5.95284e+02 -1.35706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48207e+04 -8.08852e+04 1.08793e+06 3.01813e+02 -4.03643e+02 Constr. rmsd 3.25104e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36899999 vol min/aver 0.296! load imb.: force 12.8% pme mesh/force 1.258 Step Time 36900000 73800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58161e+03 2.37695e+04 1.70253e+04 1.45827e+02 2.90520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38175e+04 -2.99739e+03 -1.46996e+05 5.85252e+02 -1.34798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48482e+04 -7.99499e+04 1.08800e+06 3.01965e+02 -1.48942e+02 Constr. rmsd 3.32110e-06 DD step 36904999 vol min/aver 0.314 load imb.: force 6.7% pme mesh/force 1.219 Step Time 36905000 73810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37194e+03 2.41660e+04 1.70347e+04 2.02029e+02 2.74712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39571e+04 -2.86940e+03 -1.48240e+05 5.93884e+02 -1.35951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52267e+04 -8.07245e+04 1.08836e+06 3.04049e+02 -1.25418e+01 Constr. rmsd 3.17518e-06 DD step 36909999 vol min/aver 0.461 load imb.: force 7.0% pme mesh/force 1.198 Step Time 36910000 73820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48386e+03 2.40721e+04 1.68168e+04 1.62037e+02 2.81051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39253e+04 -2.45894e+03 -1.48848e+05 5.54277e+02 -1.36332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48578e+04 -8.14746e+04 1.08887e+06 3.02017e+02 1.17605e+02 Constr. rmsd 3.12177e-06 DD step 36914999 vol min/aver 0.356 load imb.: force 8.8% pme mesh/force 1.222 Step Time 36915000 73830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37776e+03 2.43031e+04 1.68814e+04 1.41424e+02 2.74502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40582e+04 -3.00463e+03 -1.47428e+05 5.58918e+02 -1.35483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48513e+04 -8.06314e+04 1.08880e+06 3.01982e+02 -3.37913e+02 Constr. rmsd 3.17527e-06 DD step 36919999 vol min/aver 0.339 load imb.: force 12.2% pme mesh/force 1.203 Step Time 36920000 73840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28297e+03 2.37013e+04 1.68163e+04 1.50537e+02 2.81523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36310e+04 -1.39341e+03 -1.50033e+05 5.43798e+02 -1.36747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49415e+04 -8.18059e+04 1.08874e+06 3.02479e+02 2.15562e+02 Constr. rmsd 3.24872e-06 DD step 36924999 vol min/aver 0.389 load imb.: force 7.5% pme mesh/force 1.225 Step Time 36925000 73850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32916e+03 2.41342e+04 1.69900e+04 1.48336e+02 2.75841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35539e+04 -2.68363e+03 -1.48263e+05 6.03381e+02 -1.35537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44552e+04 -8.10820e+04 1.08911e+06 2.99801e+02 7.21893e+00 Constr. rmsd 3.21731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36929999 vol min/aver 0.289! load imb.: force 4.9% pme mesh/force 1.235 Step Time 36930000 73860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51671e+03 2.40725e+04 1.69869e+04 1.56473e+02 2.84624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35526e+04 -2.02635e+03 -1.48744e+05 5.47684e+02 -1.35197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51783e+04 -8.00185e+04 1.08937e+06 3.03782e+02 8.96182e+01 Constr. rmsd 3.26087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36934999 vol min/aver 0.279! load imb.: force 5.6% pme mesh/force 1.178 Step Time 36935000 73870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43482e+03 2.42647e+04 1.70375e+04 1.57599e+02 2.85987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37299e+04 -2.63411e+03 -1.48552e+05 5.78758e+02 -1.35582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53889e+04 -8.01934e+04 1.08980e+06 3.04942e+02 1.74361e+02 Constr. rmsd 3.24656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36939999 vol min/aver 0.280! load imb.: force 6.1% pme mesh/force 1.180 Step Time 36940000 73880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43165e+03 2.41435e+04 1.68916e+04 1.52969e+02 2.85936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38359e+04 -3.10155e+03 -1.47612e+05 6.35612e+02 -1.35435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55200e+04 -7.99151e+04 1.08951e+06 3.05663e+02 -3.88422e+02 Constr. rmsd 3.36403e-06 DD step 36944999 vol min/aver 0.404 load imb.: force 5.7% pme mesh/force 1.243 Step Time 36945000 73890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35434e+03 2.40418e+04 1.69825e+04 1.88849e+02 2.79785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43756e+04 -2.72050e+03 -1.47717e+05 5.96548e+02 -1.35851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48501e+04 -8.10010e+04 1.08989e+06 3.01975e+02 -1.73919e+02 Constr. rmsd 3.15078e-06 DD step 36949999 vol min/aver 0.462 load imb.: force 5.7% pme mesh/force 1.238 Step Time 36950000 73900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33241e+03 2.41121e+04 1.66394e+04 1.58694e+02 2.93852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40600e+04 -2.67189e+03 -1.47005e+05 6.22413e+02 -1.34934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52543e+04 -7.96793e+04 1.08968e+06 3.04201e+02 2.48970e+01 Constr. rmsd 3.28093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36954999 vol min/aver 0.334! load imb.: force 7.2% pme mesh/force 1.203 Step Time 36955000 73910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38770e+03 2.38859e+04 1.68863e+04 1.50178e+02 2.77982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40232e+04 -2.77304e+03 -1.48318e+05 6.01130e+02 -1.36423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41767e+04 -8.22462e+04 1.08990e+06 2.98268e+02 -5.28868e+02 Constr. rmsd 3.16303e-06 DD step 36959999 vol min/aver 0.410 load imb.: force 6.1% pme mesh/force 1.179 Step Time 36960000 73920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38403e+03 2.44475e+04 1.65911e+04 1.54492e+02 2.82569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40443e+04 -2.09374e+03 -1.48249e+05 5.41282e+02 -1.35443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46397e+04 -8.08035e+04 1.09029e+06 3.00817e+02 5.88776e+02 Constr. rmsd 3.14989e-06 DD step 36964999 vol min/aver 0.377 load imb.: force 7.6% pme mesh/force 1.217 Step Time 36965000 73930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26094e+03 2.40992e+04 1.66891e+04 2.00096e+02 2.78453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39433e+04 -2.24403e+03 -1.48583e+05 5.75110e+02 -1.36161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52687e+04 -8.08927e+04 1.09031e+06 3.04280e+02 3.24033e+02 Constr. rmsd 3.16787e-06 DD step 36969999 vol min/aver 0.336 load imb.: force 4.2% pme mesh/force 1.238 Step Time 36970000 73940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26716e+03 2.35725e+04 1.67865e+04 2.03658e+02 2.85583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38683e+04 -2.73954e+03 -1.47991e+05 5.79103e+02 -1.36334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49657e+04 -8.13681e+04 1.09034e+06 3.02612e+02 -2.24111e+02 Constr. rmsd 3.18851e-06 DD step 36974999 vol min/aver 0.301 load imb.: force 5.5% pme mesh/force 1.170 Step Time 36975000 73950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29590e+03 2.36346e+04 1.69440e+04 1.83958e+02 2.88663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40017e+04 -2.40070e+03 -1.48510e+05 5.93882e+02 -1.36373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51585e+04 -8.12149e+04 1.09078e+06 3.03673e+02 6.16496e+02 Constr. rmsd 3.28936e-06 DD step 36979999 vol min/aver 0.358 load imb.: force 6.5% pme mesh/force 1.218 Step Time 36980000 73960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38179e+03 2.45079e+04 1.66889e+04 1.70456e+02 2.79485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39220e+04 -2.54221e+03 -1.48700e+05 5.71296e+02 -1.36049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43832e+04 -8.16663e+04 1.09103e+06 2.99404e+02 1.80031e+02 Constr. rmsd 3.07210e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36984999 vol min/aver 0.371! load imb.: force 8.4% pme mesh/force 1.195 Step Time 36985000 73970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40483e+03 2.43155e+04 1.68853e+04 1.43130e+02 2.78274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39038e+04 -2.65122e+03 -1.47490e+05 6.10148e+02 -1.34904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54238e+04 -7.94797e+04 1.09113e+06 3.05134e+02 -7.82762e+00 Constr. rmsd 3.22781e-06 DD step 36989999 vol min/aver 0.312 load imb.: force 8.9% pme mesh/force 1.209 Step Time 36990000 73980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52024e+03 2.40327e+04 1.67976e+04 1.58414e+02 2.80403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36928e+04 -2.80157e+03 -1.47893e+05 5.89884e+02 -1.35484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51802e+04 -8.03043e+04 1.09138e+06 3.03793e+02 -2.63994e+02 Constr. rmsd 3.25203e-06 DD step 36994999 vol min/aver 0.339 load imb.: force 4.7% pme mesh/force 1.236 Step Time 36995000 73990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38040e+03 2.36561e+04 1.66691e+04 1.63385e+02 2.78833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36838e+04 -2.75323e+03 -1.48286e+05 5.93401e+02 -1.36472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48305e+04 -8.16417e+04 1.09139e+06 3.01867e+02 9.43395e+01 Constr. rmsd 3.25978e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 36999999 vol min/aver 0.302! load imb.: force 7.1% pme mesh/force 1.217 Step Time 37000000 74000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35986e+03 2.38676e+04 1.67808e+04 1.89773e+02 2.67948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37072e+04 -1.77397e+03 -1.49420e+05 5.69278e+02 -1.36455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54744e+04 -8.09803e+04 1.09156e+06 3.05412e+02 -5.71398e+01 Constr. rmsd 3.14791e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37004999 vol min/aver 0.381! load imb.: force 15.4% pme mesh/force 1.169 Step Time 37005000 74010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28491e+03 2.41318e+04 1.70451e+04 1.54498e+02 2.81107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36539e+04 -1.50505e+03 -1.49919e+05 5.51373e+02 -1.36099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53588e+04 -8.07404e+04 1.09179e+06 3.04776e+02 -9.86869e+01 Constr. rmsd 3.18274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37009999 vol min/aver 0.291! load imb.: force 7.3% pme mesh/force 1.218 Step Time 37010000 74020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38501e+03 2.38678e+04 1.69868e+04 1.83319e+02 2.81976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35609e+04 -2.43571e+03 -1.49044e+05 5.67641e+02 -1.36231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53552e+04 -8.08755e+04 1.09209e+06 3.04756e+02 9.13936e+01 Constr. rmsd 3.15765e-06 DD step 37014999 vol min/aver 0.331 load imb.: force 6.8% pme mesh/force 1.180 Step Time 37015000 74030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17487e+03 2.35037e+04 1.68697e+04 1.56368e+02 2.88099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34024e+04 -2.11290e+03 -1.48920e+05 5.54114e+02 -1.36296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50158e+04 -8.12803e+04 1.09206e+06 3.02887e+02 3.90616e+02 Constr. rmsd 3.25938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37019999 vol min/aver 0.336! load imb.: force 5.0% pme mesh/force 1.233 Step Time 37020000 74040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21512e+03 2.37596e+04 1.69956e+04 1.77325e+02 2.97244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35567e+04 -2.15136e+03 -1.48570e+05 5.47844e+02 -1.35610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60190e+04 -7.95907e+04 1.09235e+06 3.08410e+02 1.10264e+03 Constr. rmsd 3.31901e-06 DD step 37024999 vol min/aver 0.330 load imb.: force 5.3% pme mesh/force 1.199 Step Time 37025000 74050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47437e+03 2.40241e+04 1.67687e+04 1.92866e+02 2.68423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37275e+04 -1.65163e+03 -1.49410e+05 5.49404e+02 -1.36095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48994e+04 -8.11957e+04 1.09255e+06 3.02247e+02 1.65900e+01 Constr. rmsd 3.13369e-06 DD step 37029999 vol min/aver 0.309 load imb.: force 4.0% pme mesh/force 1.216 Step Time 37030000 74060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33377e+03 2.41251e+04 1.69165e+04 1.60137e+02 2.80985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38165e+04 -2.46335e+03 -1.47852e+05 6.01438e+02 -1.35185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55728e+04 -7.96118e+04 1.09257e+06 3.05954e+02 8.09564e+01 Constr. rmsd 3.08738e-06 DD step 37034999 vol min/aver 0.310 load imb.: force 8.8% pme mesh/force 1.216 Step Time 37035000 74070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27499e+03 2.39423e+04 1.67175e+04 1.76895e+02 2.83456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39001e+04 -1.89872e+03 -1.48600e+05 5.79236e+02 -1.35873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48431e+04 -8.10303e+04 1.09272e+06 3.01937e+02 2.10728e+02 Constr. rmsd 3.21613e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37039999 vol min/aver 0.329! load imb.: force 8.2% pme mesh/force 1.211 Step Time 37040000 74080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40624e+03 2.42749e+04 1.69150e+04 1.82790e+02 2.82958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35393e+04 -2.03718e+03 -1.49181e+05 5.77060e+02 -1.35572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40371e+04 -8.15351e+04 1.09308e+06 2.97499e+02 1.73919e+02 Constr. rmsd 3.11706e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37044999 vol min/aver 0.292! load imb.: force 5.6% pme mesh/force 1.195 Step Time 37045000 74090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38261e+03 2.41211e+04 1.68733e+04 1.65061e+02 2.83672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33843e+04 -1.97356e+03 -1.48487e+05 5.87613e+02 -1.34879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50757e+04 -7.98031e+04 1.09297e+06 3.03217e+02 4.20771e+02 Constr. rmsd 3.28958e-06 DD step 37049999 vol min/aver 0.301 load imb.: force 8.0% pme mesh/force 1.218 Step Time 37050000 74100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45445e+03 2.39118e+04 1.67171e+04 1.94269e+02 2.80694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33762e+04 -3.09764e+03 -1.47483e+05 5.99994e+02 -1.35272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50469e+04 -8.02252e+04 1.09327e+06 3.03059e+02 -1.21051e+01 Constr. rmsd 3.22546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37054999 vol min/aver 0.288! load imb.: force 8.6% pme mesh/force 1.247 Step Time 37055000 74110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24692e+03 2.38643e+04 1.68297e+04 1.60041e+02 2.92507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34141e+04 -2.56171e+03 -1.48206e+05 5.88341e+02 -1.35568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50091e+04 -8.05586e+04 1.09326e+06 3.02851e+02 1.10841e+02 Constr. rmsd 3.16605e-06 DD step 37059999 vol min/aver 0.346 load imb.: force 6.3% pme mesh/force 1.236 Step Time 37060000 74120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28261e+03 2.40673e+04 1.68033e+04 1.33127e+02 2.83208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35346e+04 -1.96077e+03 -1.49405e+05 6.05702e+02 -1.36177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45257e+04 -8.16509e+04 1.09329e+06 3.00189e+02 -2.69050e+01 Constr. rmsd 3.16282e-06 DD step 37064999 vol min/aver 0.318 load imb.: force 6.8% pme mesh/force 1.180 Step Time 37065000 74130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32518e+03 2.37366e+04 1.69093e+04 1.49246e+02 2.90925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38798e+04 -2.39768e+03 -1.49066e+05 6.00974e+02 -1.36713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50560e+04 -8.16568e+04 1.09376e+06 3.03109e+02 -1.48261e+02 Constr. rmsd 3.20766e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37069999 vol min/aver 0.290! load imb.: force 6.7% pme mesh/force 1.218 Step Time 37070000 74140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45376e+03 2.43577e+04 1.71213e+04 1.70395e+02 2.79583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36748e+04 -2.43215e+03 -1.48602e+05 5.78956e+02 -1.35232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47137e+04 -8.05178e+04 1.09387e+06 3.01224e+02 8.52768e+01 Constr. rmsd 3.22899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37074999 vol min/aver 0.305! load imb.: force 6.4% pme mesh/force 1.224 Step Time 37075000 74150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30742e+03 2.41739e+04 1.66992e+04 1.88102e+02 2.81725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36177e+04 -2.62368e+03 -1.48174e+05 5.81233e+02 -1.35648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48794e+04 -8.07686e+04 1.09404e+06 3.02136e+02 -5.93628e+01 Constr. rmsd 3.25658e-06 DD step 37079999 vol min/aver 0.325 load imb.: force 5.5% pme mesh/force 1.205 Step Time 37080000 74160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28292e+03 2.39833e+04 1.70139e+04 1.51231e+02 2.83333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36283e+04 -2.06700e+03 -1.49928e+05 5.82162e+02 -1.36777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46564e+04 -8.21204e+04 1.09448e+06 3.00909e+02 4.91808e+02 Constr. rmsd 3.22538e-06 DD step 37084999 vol min/aver 0.327 load imb.: force 4.8% pme mesh/force 1.193 Step Time 37085000 74170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51044e+03 2.42631e+04 1.70712e+04 1.97285e+02 2.71526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40662e+04 -2.42913e+03 -1.48132e+05 6.51287e+02 -1.35219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54624e+04 -7.97566e+04 1.09440e+06 3.05346e+02 -1.34508e+02 Constr. rmsd 3.15889e-06 DD step 37089999 vol min/aver 0.330 load imb.: force 6.0% pme mesh/force 1.219 Step Time 37090000 74180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21871e+03 2.37994e+04 1.71205e+04 1.51609e+02 2.97130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36639e+04 -2.07118e+03 -1.48959e+05 5.74958e+02 -1.35858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46311e+04 -8.12270e+04 1.09455e+06 3.00769e+02 1.05186e+02 Constr. rmsd 3.26306e-06 DD step 37094999 vol min/aver 0.305 load imb.: force 6.0% pme mesh/force 1.208 Step Time 37095000 74190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39994e+03 2.43553e+04 1.70745e+04 1.84066e+02 2.84640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37440e+04 -2.43516e+03 -1.48889e+05 6.04236e+02 -1.35603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56623e+04 -7.99410e+04 1.09482e+06 3.06447e+02 -2.25588e+02 Constr. rmsd 3.31103e-06 DD step 37099999 vol min/aver 0.346 load imb.: force 6.4% pme mesh/force 1.194 Step Time 37100000 74200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16450e+03 2.40125e+04 1.69291e+04 1.84884e+02 2.79205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37306e+04 -1.88417e+03 -1.48988e+05 5.54552e+02 -1.35965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48307e+04 -8.11346e+04 1.09499e+06 3.01869e+02 2.47522e+02 Constr. rmsd 3.14910e-06 DD step 37104999 vol min/aver 0.372 load imb.: force 24.3% pme mesh/force 1.036 Step Time 37105000 74210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42327e+03 2.37915e+04 1.68306e+04 1.59373e+02 2.77562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34525e+04 -2.51922e+03 -1.48722e+05 6.28170e+02 -1.36085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51310e+04 -8.09544e+04 1.09491e+06 3.03522e+02 4.63312e+02 Constr. rmsd 3.23741e-06 DD step 37109999 vol min/aver 0.321 load imb.: force 6.3% pme mesh/force 1.183 Step Time 37110000 74220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33803e+03 2.43623e+04 1.69943e+04 2.11465e+02 2.81158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36936e+04 -2.62145e+03 -1.48077e+05 5.70550e+02 -1.35104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46196e+04 -8.04842e+04 1.09513e+06 3.00706e+02 -1.83290e+01 Constr. rmsd 3.21825e-06 DD step 37114999 vol min/aver 0.302 load imb.: force 5.5% pme mesh/force 1.226 Step Time 37115000 74230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55463e+03 2.38956e+04 1.67898e+04 1.66643e+02 2.89785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36727e+04 -2.92263e+03 -1.47903e+05 5.95531e+02 -1.35599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44933e+04 -8.11054e+04 1.09512e+06 3.00011e+02 -2.34454e+02 Constr. rmsd 3.13006e-06 DD step 37119999 vol min/aver 0.333 load imb.: force 6.4% pme mesh/force 1.209 Step Time 37120000 74240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35203e+03 2.37024e+04 1.68230e+04 1.54588e+02 2.77577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37689e+04 -2.02414e+03 -1.48659e+05 6.25786e+02 -1.36018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45431e+04 -8.14750e+04 1.09548e+06 3.00285e+02 -3.00720e+02 Constr. rmsd 3.20928e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37124999 vol min/aver 0.364! load imb.: force 4.7% pme mesh/force 1.217 Step Time 37125000 74250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50101e+03 2.39836e+04 1.68010e+04 1.88812e+02 2.72278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40831e+04 -2.57672e+03 -1.48001e+05 5.83219e+02 -1.35880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54091e+04 -8.04714e+04 1.09556e+06 3.05053e+02 -1.92368e+02 Constr. rmsd 3.06481e-06 DD step 37129999 vol min/aver 0.321 load imb.: force 7.3% pme mesh/force 1.206 Step Time 37130000 74260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39976e+03 2.35932e+04 1.67526e+04 1.82896e+02 2.89876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39651e+04 -2.22812e+03 -1.48347e+05 5.79887e+02 -1.36133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48734e+04 -8.12596e+04 1.09544e+06 3.02104e+02 3.61530e+02 Constr. rmsd 3.22118e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37134999 vol min/aver 0.304! load imb.: force 8.7% pme mesh/force 1.145 Step Time 37135000 74270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22177e+03 2.37583e+04 1.69313e+04 1.25653e+02 2.84084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36324e+04 -2.96967e+03 -1.47813e+05 5.92454e+02 -1.35945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52236e+04 -8.07214e+04 1.09594e+06 3.04032e+02 -3.78008e+02 Constr. rmsd 3.35880e-06 DD step 37139999 vol min/aver 0.302 load imb.: force 4.3% pme mesh/force 1.230 Step Time 37140000 74280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43384e+03 2.38115e+04 1.67238e+04 1.81863e+02 2.87158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33092e+04 -1.81888e+03 -1.49609e+05 6.16546e+02 -1.36098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45439e+04 -8.15543e+04 1.09622e+06 3.00289e+02 2.21100e+02 Constr. rmsd 3.08223e-06 DD step 37144999 vol min/aver 0.310 load imb.: force 7.2% pme mesh/force 1.204 Step Time 37145000 74290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42193e+03 2.38790e+04 1.71487e+04 1.51379e+02 2.79448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35776e+04 -1.89431e+03 -1.49135e+05 5.55846e+02 -1.35655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50721e+04 -8.05831e+04 1.09630e+06 3.03198e+02 -3.79389e+02 Constr. rmsd 3.29725e-06 DD step 37149999 vol min/aver 0.309 load imb.: force 4.9% pme mesh/force 1.210 Step Time 37150000 74300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41942e+03 2.38052e+04 1.68404e+04 1.34558e+02 2.90939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35490e+04 -2.53861e+03 -1.48880e+05 5.89611e+02 -1.36269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50940e+04 -8.11752e+04 1.09652e+06 3.03318e+02 -2.52597e+01 Constr. rmsd 3.38305e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37154999 vol min/aver 0.299! load imb.: force 6.0% pme mesh/force 1.198 Step Time 37155000 74310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29470e+03 2.40292e+04 1.68783e+04 1.70144e+02 2.84673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34928e+04 -2.95059e+03 -1.48177e+05 5.79812e+02 -1.35821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49677e+04 -8.08534e+04 1.09678e+06 3.02623e+02 -5.46257e+02 Constr. rmsd 3.23135e-06 DD step 37159999 vol min/aver 0.306 load imb.: force 6.6% pme mesh/force 1.192 Step Time 37160000 74320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35953e+03 2.42340e+04 1.66962e+04 1.84717e+02 2.80230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32825e+04 -2.35378e+03 -1.48785e+05 6.00375e+02 -1.35544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53392e+04 -8.02045e+04 1.09684e+06 3.04668e+02 -1.79400e+02 Constr. rmsd 3.09678e-06 DD step 37164999 vol min/aver 0.311 load imb.: force 9.8% pme mesh/force 1.235 Step Time 37165000 74330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41579e+03 2.43045e+04 1.71185e+04 2.26623e+02 2.83196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35715e+04 -2.83995e+03 -1.47695e+05 5.81583e+02 -1.34627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56812e+04 -7.89460e+04 1.09700e+06 3.06551e+02 -3.97480e+02 Constr. rmsd 3.14749e-06 DD step 37169999 vol min/aver 0.328 load imb.: force 9.3% pme mesh/force 1.181 Step Time 37170000 74340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53628e+03 2.41261e+04 1.68228e+04 1.47715e+02 2.81017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34532e+04 -2.11571e+03 -1.49360e+05 5.65986e+02 -1.35920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43172e+04 -8.16025e+04 1.09718e+06 2.99041e+02 -5.78265e+01 Constr. rmsd 3.13913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37174999 vol min/aver 0.316! load imb.: force 5.1% pme mesh/force 1.230 Step Time 37175000 74350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35474e+03 2.38396e+04 1.67100e+04 1.54169e+02 2.85015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31809e+04 -2.18555e+03 -1.49869e+05 6.02952e+02 -1.36724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46903e+04 -8.20334e+04 1.09747e+06 3.01096e+02 -3.04184e+02 Constr. rmsd 3.09315e-06 DD step 37179999 vol min/aver 0.310 load imb.: force 6.1% pme mesh/force 1.222 Step Time 37180000 74360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55271e+03 2.42021e+04 1.67889e+04 1.94116e+02 2.82390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39068e+04 -2.56365e+03 -1.48562e+05 6.05813e+02 -1.35865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50907e+04 -8.07740e+04 1.09737e+06 3.03300e+02 -2.25128e+02 Constr. rmsd 3.17167e-06 DD step 37184999 vol min/aver 0.332 load imb.: force 6.9% pme mesh/force 1.203 Step Time 37185000 74370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45416e+03 2.41351e+04 1.68091e+04 1.57887e+02 2.90661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36488e+04 -2.35900e+03 -1.47282e+05 5.87040e+02 -1.34240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54169e+04 -7.88229e+04 1.09727e+06 3.05096e+02 -1.08226e+01 Constr. rmsd 3.10794e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37189999 vol min/aver 0.295! load imb.: force 6.5% pme mesh/force 1.223 Step Time 37190000 74380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47733e+03 2.37786e+04 1.68552e+04 1.73653e+02 2.81720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38083e+04 -2.29522e+03 -1.47830e+05 5.70555e+02 -1.35260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48663e+04 -8.03942e+04 1.09769e+06 3.02064e+02 -5.62280e+01 Constr. rmsd 3.31116e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37194999 vol min/aver 0.300! load imb.: force 4.6% pme mesh/force 1.210 Step Time 37195000 74390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44540e+03 2.38687e+04 1.69304e+04 1.66090e+02 2.92162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34040e+04 -2.53501e+03 -1.48276e+05 6.36445e+02 -1.35247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48515e+04 -8.03950e+04 1.09800e+06 3.01983e+02 2.12404e+02 Constr. rmsd 3.17598e-06 DD step 37199999 vol min/aver 0.328 load imb.: force 6.7% pme mesh/force 1.236 Step Time 37200000 74400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51381e+03 2.40927e+04 1.67552e+04 1.43437e+02 2.83463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30910e+04 -2.13346e+03 -1.49082e+05 6.01891e+02 -1.35365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49181e+04 -8.04471e+04 1.09809e+06 3.02350e+02 1.37414e+02 Constr. rmsd 3.15271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37204999 vol min/aver 0.319! load imb.: force 5.7% pme mesh/force 1.213 Step Time 37205000 74410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43658e+03 2.39007e+04 1.68826e+04 1.67905e+02 2.86638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31367e+04 -1.87228e+03 -1.49041e+05 6.01344e+02 -1.35195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53898e+04 -7.98052e+04 1.09815e+06 3.04946e+02 -6.53425e+01 Constr. rmsd 3.30803e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37209999 vol min/aver 0.318! load imb.: force 8.4% pme mesh/force 1.178 Step Time 37210000 74420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23509e+03 2.36820e+04 1.67791e+04 1.73142e+02 2.75631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37543e+04 -1.84368e+03 -1.48589e+05 5.98861e+02 -1.35963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47223e+04 -8.12403e+04 1.09834e+06 3.01271e+02 2.55199e+02 Constr. rmsd 3.23363e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37214999 vol min/aver 0.351! load imb.: force 5.9% pme mesh/force 1.217 Step Time 37215000 74430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48623e+03 2.34978e+04 1.69670e+04 1.86866e+02 2.81343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37155e+04 -1.96109e+03 -1.49278e+05 5.64749e+02 -1.36439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41429e+04 -8.22960e+04 1.09861e+06 2.98082e+02 -5.31379e+01 Constr. rmsd 3.09419e-06 DD step 37219999 vol min/aver 0.316 load imb.: force 6.5% pme mesh/force 1.233 Step Time 37220000 74440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28268e+03 2.37894e+04 1.70310e+04 1.73198e+02 2.84123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34407e+04 -2.25301e+03 -1.48557e+05 5.97009e+02 -1.35536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56753e+04 -7.98609e+04 1.09871e+06 3.06519e+02 1.23926e+02 Constr. rmsd 3.28745e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37224999 vol min/aver 0.305! load imb.: force 6.6% pme mesh/force 1.242 Step Time 37225000 74450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32069e+03 2.40417e+04 1.71113e+04 1.61178e+02 2.93350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38856e+04 -2.18140e+03 -1.49002e+05 5.61603e+02 -1.35939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52100e+04 -8.07294e+04 1.09901e+06 3.03957e+02 -8.98804e+01 Constr. rmsd 3.29308e-06 DD step 37229999 vol min/aver 0.345 load imb.: force 4.8% pme mesh/force 1.201 Step Time 37230000 74460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41192e+03 2.36458e+04 1.69240e+04 2.04042e+02 2.93179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35575e+04 -2.56900e+03 -1.48740e+05 5.53751e+02 -1.36195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43376e+04 -8.18571e+04 1.09921e+06 2.99154e+02 -2.76342e+02 Constr. rmsd 3.06511e-06 DD step 37234999 vol min/aver 0.316 load imb.: force 9.6% pme mesh/force 1.202 Step Time 37235000 74470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46193e+03 2.38053e+04 1.69186e+04 1.71942e+02 2.78592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41253e+04 -2.11649e+03 -1.48792e+05 5.74843e+02 -1.36315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54422e+04 -8.08726e+04 1.09906e+06 3.05235e+02 -3.43512e+02 Constr. rmsd 3.25260e-06 DD step 37239999 vol min/aver 0.317 load imb.: force 7.5% pme mesh/force 1.184 Step Time 37240000 74480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30006e+03 2.42686e+04 1.68669e+04 1.82171e+02 2.81195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36632e+04 -2.84947e+03 -1.47557e+05 5.72005e+02 -1.35068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52642e+04 -7.98033e+04 1.09916e+06 3.04255e+02 -4.92086e+02 Constr. rmsd 3.17187e-06 DD step 37244999 vol min/aver 0.343 load imb.: force 4.3% pme mesh/force 1.230 Step Time 37245000 74490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21009e+03 2.41489e+04 1.67713e+04 1.59924e+02 2.84751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36593e+04 -2.76411e+03 -1.47253e+05 6.07868e+02 -1.34931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42413e+04 -8.06900e+04 1.09932e+06 2.98624e+02 -2.67375e+02 Constr. rmsd 3.25828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37249999 vol min/aver 0.309! load imb.: force 6.6% pme mesh/force 1.208 Step Time 37250000 74500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39495e+03 2.40775e+04 1.66869e+04 1.81497e+02 2.78374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34104e+04 -2.34205e+03 -1.48126e+05 5.85419e+02 -1.35168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47051e+04 -8.04629e+04 1.09956e+06 3.01177e+02 -3.29595e+02 Constr. rmsd 3.24330e-06 DD step 37254999 vol min/aver 0.315 load imb.: force 15.1% pme mesh/force 1.142 Step Time 37255000 74510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31874e+03 2.41983e+04 1.65574e+04 1.47300e+02 2.74396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36891e+04 -2.34128e+03 -1.48611e+05 5.57138e+02 -1.36118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44791e+04 -8.16392e+04 1.09971e+06 2.99933e+02 1.14245e+02 Constr. rmsd 3.14587e-06 DD step 37259999 vol min/aver 0.314 load imb.: force 6.3% pme mesh/force 1.239 Step Time 37260000 74520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23468e+03 2.35747e+04 1.66425e+04 1.78285e+02 2.77789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35956e+04 -2.25239e+03 -1.48680e+05 5.82760e+02 -1.36537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42399e+04 -8.22973e+04 1.09982e+06 2.98616e+02 -6.81987e+01 Constr. rmsd 3.22207e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37264999 vol min/aver 0.307! load imb.: force 12.3% pme mesh/force 1.200 Step Time 37265000 74530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45666e+03 2.44047e+04 1.66185e+04 1.54878e+02 2.75989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31936e+04 -2.61836e+03 -1.48235e+05 5.68510e+02 -1.35084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45527e+04 -8.05312e+04 1.09995e+06 3.00338e+02 -3.40460e+02 Constr. rmsd 3.17167e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37269999 vol min/aver 0.334! load imb.: force 7.0% pme mesh/force 1.210 Step Time 37270000 74540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51240e+03 2.35832e+04 1.68709e+04 1.68764e+02 2.94439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36127e+04 -2.18778e+03 -1.48437e+05 6.09107e+02 -1.35549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49182e+04 -8.06308e+04 1.10014e+06 3.02350e+02 2.05496e+02 Constr. rmsd 3.18272e-06 DD step 37274999 vol min/aver 0.303 load imb.: force 10.1% pme mesh/force 1.229 Step Time 37275000 74550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59653e+03 2.40381e+04 1.67627e+04 1.95184e+02 2.84503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37287e+04 -2.52912e+03 -1.47796e+05 5.75008e+02 -1.35041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47802e+04 -8.02612e+04 1.10028e+06 3.01591e+02 -3.48967e+02 Constr. rmsd 3.10599e-06 DD step 37279999 vol min/aver 0.299 load imb.: force 7.4% pme mesh/force 1.241 Step Time 37280000 74560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36762e+03 2.39336e+04 1.68107e+04 1.90691e+02 2.84226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33399e+04 -2.83191e+03 -1.47843e+05 5.90724e+02 -1.35280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51724e+04 -8.01073e+04 1.10070e+06 3.03750e+02 1.70045e+02 Constr. rmsd 3.10439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37284999 vol min/aver 0.337! load imb.: force 5.5% pme mesh/force 1.246 Step Time 37285000 74570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.08574e+03 2.39822e+04 1.68448e+04 1.44469e+02 2.93835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34376e+04 -2.59412e+03 -1.47767e+05 5.86337e+02 -1.35217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47721e+04 -8.04446e+04 1.10094e+06 3.01546e+02 2.74509e+02 Constr. rmsd 3.17364e-06 DD step 37289999 vol min/aver 0.353 load imb.: force 4.7% pme mesh/force 1.216 Step Time 37290000 74580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38098e+03 2.39893e+04 1.67695e+04 1.78844e+02 2.75515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35535e+04 -2.10178e+03 -1.49503e+05 6.36366e+02 -1.36448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47474e+04 -8.17003e+04 1.10109e+06 3.01410e+02 -4.56995e+01 Constr. rmsd 3.29447e-06 DD step 37294999 vol min/aver 0.304 load imb.: force 7.1% pme mesh/force 1.223 Step Time 37295000 74590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37116e+03 2.43947e+04 1.67725e+04 1.59451e+02 2.85792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35146e+04 -3.14476e+03 -1.47607e+05 5.83770e+02 -1.35127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46634e+04 -8.04638e+04 1.10107e+06 3.00947e+02 -2.63374e+02 Constr. rmsd 3.24113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37299999 vol min/aver 0.316! load imb.: force 12.2% pme mesh/force 1.163 Step Time 37300000 74600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34279e+03 2.45321e+04 1.69273e+04 2.00072e+02 2.86263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33600e+04 -2.80327e+03 -1.47868e+05 5.94702e+02 -1.34572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59191e+04 -7.86528e+04 1.10130e+06 3.07860e+02 6.84335e+01 Constr. rmsd 3.22572e-06 DD step 37304999 vol min/aver 0.311 load imb.: force 8.4% pme mesh/force 1.187 Step Time 37305000 74610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50927e+03 2.36230e+04 1.69341e+04 1.92618e+02 2.80359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33977e+04 -2.28089e+03 -1.48364e+05 5.86883e+02 -1.35393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52888e+04 -8.01043e+04 1.10142e+06 3.04391e+02 5.79836e+00 Constr. rmsd 3.16861e-06 DD step 37309999 vol min/aver 0.318 load imb.: force 5.8% pme mesh/force 1.199 Step Time 37310000 74620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35498e+03 2.37723e+04 1.68470e+04 1.91310e+02 2.87273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34592e+04 -2.06380e+03 -1.48584e+05 5.51882e+02 -1.35516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49549e+04 -8.05614e+04 1.10153e+06 3.02552e+02 2.10518e+02 Constr. rmsd 3.15695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37314999 vol min/aver 0.323! load imb.: force 6.5% pme mesh/force 1.195 Step Time 37315000 74630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31220e+03 2.37666e+04 1.68799e+04 1.41395e+02 2.89406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37672e+04 -3.47683e+03 -1.47618e+05 5.62313e+02 -1.36306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53893e+04 -8.09165e+04 1.10180e+06 3.04944e+02 -1.52318e+02 Constr. rmsd 3.14316e-06 DD step 37319999 vol min/aver 0.425 load imb.: force 6.1% pme mesh/force 1.213 Step Time 37320000 74640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18929e+03 2.41836e+04 1.67356e+04 1.58855e+02 2.86026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36326e+04 -1.92461e+03 -1.49076e+05 6.15487e+02 -1.35890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48340e+04 -8.10561e+04 1.10188e+06 3.01886e+02 -1.55213e+01 Constr. rmsd 3.17160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37324999 vol min/aver 0.328! load imb.: force 5.5% pme mesh/force 1.174 Step Time 37325000 74650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46434e+03 2.37797e+04 1.68582e+04 1.68946e+02 2.78324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34089e+04 -2.56191e+03 -1.48683e+05 6.05667e+02 -1.35994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52267e+04 -8.07671e+04 1.10194e+06 3.04049e+02 -3.23832e+02 Constr. rmsd 3.23927e-06 DD step 37329999 vol min/aver 0.336 load imb.: force 7.3% pme mesh/force 1.223 Step Time 37330000 74660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40597e+03 2.39916e+04 1.70104e+04 1.23752e+02 2.80008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33103e+04 -2.08142e+03 -1.49001e+05 5.81859e+02 -1.35479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52634e+04 -8.02154e+04 1.10213e+06 3.04250e+02 -1.92831e+02 Constr. rmsd 3.23231e-06 DD step 37334999 vol min/aver 0.364 load imb.: force 9.0% pme mesh/force 1.216 Step Time 37335000 74670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45397e+03 2.40994e+04 1.70228e+04 1.73421e+02 2.88717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34899e+04 -1.68572e+03 -1.48911e+05 5.66967e+02 -1.34883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52994e+04 -7.95832e+04 1.10228e+06 3.04449e+02 3.51388e+02 Constr. rmsd 3.25866e-06 Writing checkpoint, step 37339600 at Wed Mar 8 02:27:19 2023 DD step 37339999 vol min/aver 0.326 load imb.: force 6.8% pme mesh/force 1.202 Step Time 37340000 74680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55892e+03 2.43084e+04 1.69209e+04 1.86449e+02 2.81583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33656e+04 -2.28697e+03 -1.48047e+05 5.54336e+02 -1.34355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50170e+04 -7.93377e+04 1.10236e+06 3.02894e+02 -1.48481e+02 Constr. rmsd 3.08959e-06 DD step 37344999 vol min/aver 0.338 load imb.: force 8.9% pme mesh/force 1.179 Step Time 37345000 74690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29221e+03 2.46046e+04 1.67696e+04 1.44397e+02 2.77422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32283e+04 -2.68298e+03 -1.47171e+05 5.80533e+02 -1.33916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56989e+04 -7.82175e+04 1.10251e+06 3.06648e+02 -9.46707e+01 Constr. rmsd 3.06420e-06 DD step 37349999 vol min/aver 0.364 load imb.: force 5.2% pme mesh/force 1.211 Step Time 37350000 74700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53058e+03 2.36651e+04 1.67844e+04 1.79399e+02 2.89798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32005e+04 -2.94128e+03 -1.47230e+05 5.53768e+02 -1.34761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57175e+04 -7.90433e+04 1.10261e+06 3.06751e+02 7.89647e+01 Constr. rmsd 3.17533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37354999 vol min/aver 0.307! load imb.: force 8.2% pme mesh/force 1.212 Step Time 37355000 74710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45540e+03 2.36473e+04 1.68211e+04 1.60822e+02 2.80325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33946e+04 -3.30593e+03 -1.47905e+05 5.51609e+02 -1.36167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50076e+04 -8.11590e+04 1.10292e+06 3.02842e+02 -5.52224e+02 Constr. rmsd 3.23790e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37359999 vol min/aver 0.387! load imb.: force 8.7% pme mesh/force 1.223 Step Time 37360000 74720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51775e+03 2.37520e+04 1.70993e+04 1.43092e+02 2.84609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31536e+04 -2.35784e+03 -1.48716e+05 5.66148e+02 -1.35304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39621e+04 -8.13414e+04 1.10299e+06 2.97086e+02 -6.66401e+02 Constr. rmsd 3.05675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37364999 vol min/aver 0.330! load imb.: force 7.7% pme mesh/force 1.235 Step Time 37365000 74730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50775e+03 2.40860e+04 1.68131e+04 1.54513e+02 2.82086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33219e+04 -1.87167e+03 -1.49392e+05 5.54061e+02 -1.35649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46680e+04 -8.09812e+04 1.10339e+06 3.00973e+02 -1.47173e+02 Constr. rmsd 3.16883e-06 DD step 37369999 vol min/aver 0.291 load imb.: force 7.4% pme mesh/force 1.192 Step Time 37370000 74740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29422e+03 2.41894e+04 1.68912e+04 1.67633e+02 2.86725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33803e+04 -2.35310e+03 -1.49083e+05 5.51857e+02 -1.35855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61486e+04 -7.97064e+04 1.10377e+06 3.09124e+02 1.90449e+02 Constr. rmsd 3.35314e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37374999 vol min/aver 0.318! load imb.: force 5.6% pme mesh/force 1.230 Step Time 37375000 74750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31259e+03 2.39028e+04 1.69496e+04 1.98033e+02 2.88765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29707e+04 -1.45944e+03 -1.49800e+05 6.08770e+02 -1.35371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51514e+04 -8.02191e+04 1.10351e+06 3.03634e+02 -5.74221e+01 Constr. rmsd 3.21668e-06 DD step 37379999 vol min/aver 0.286 load imb.: force 7.5% pme mesh/force 1.192 Step Time 37380000 74760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61818e+03 2.41448e+04 1.66454e+04 1.38905e+02 2.74728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30913e+04 -2.76968e+03 -1.48436e+05 5.82320e+02 -1.35420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51401e+04 -8.02802e+04 1.10365e+06 3.03572e+02 -5.03156e+02 Constr. rmsd 3.28241e-06 DD step 37384999 vol min/aver 0.340 load imb.: force 5.9% pme mesh/force 1.159 Step Time 37385000 74770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25326e+03 2.39971e+04 1.69296e+04 1.59140e+02 2.90165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37006e+04 -2.59689e+03 -1.48721e+05 5.93615e+02 -1.36184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45222e+04 -8.16614e+04 1.10410e+06 3.00170e+02 3.14748e+02 Constr. rmsd 3.10042e-06 DD step 37389999 vol min/aver 0.319 load imb.: force 6.3% pme mesh/force 1.186 Step Time 37390000 74780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40498e+03 2.37143e+04 1.69196e+04 1.60236e+02 2.85683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32449e+04 -2.31243e+03 -1.48519e+05 5.71878e+02 -1.35449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54229e+04 -8.00259e+04 1.10448e+06 3.05129e+02 2.42269e+02 Constr. rmsd 3.23015e-06 DD step 37394999 vol min/aver 0.377 load imb.: force 5.8% pme mesh/force 1.217 Step Time 37395000 74790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27074e+03 2.38300e+04 1.70172e+04 1.44806e+02 2.79290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35142e+04 -2.74535e+03 -1.48661e+05 5.49999e+02 -1.36315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47099e+04 -8.16052e+04 1.10438e+06 3.01204e+02 -2.55822e+01 Constr. rmsd 3.16900e-06 DD step 37399999 vol min/aver 0.328 load imb.: force 12.9% pme mesh/force 1.168 Step Time 37400000 74800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50608e+03 2.43579e+04 1.70816e+04 1.90978e+02 2.75199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36801e+04 -3.18884e+03 -1.47273e+05 5.90038e+02 -1.34664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54868e+04 -7.91767e+04 1.10450e+06 3.05481e+02 -4.47527e+02 Constr. rmsd 3.32843e-06 DD step 37404999 vol min/aver 0.346 load imb.: force 5.7% pme mesh/force 1.215 Step Time 37405000 74810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26019e+03 2.37354e+04 1.70376e+04 1.69869e+02 2.82077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36172e+04 -2.64434e+03 -1.48425e+05 5.47652e+02 -1.36115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45158e+04 -8.15989e+04 1.10470e+06 3.00135e+02 1.54821e+02 Constr. rmsd 3.08971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37409999 vol min/aver 0.314! load imb.: force 5.7% pme mesh/force 1.244 Step Time 37410000 74820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23227e+03 2.39273e+04 1.67895e+04 1.93343e+02 2.83507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34378e+04 -2.25647e+03 -1.48478e+05 5.53466e+02 -1.35641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57643e+04 -7.98769e+04 1.10484e+06 3.07008e+02 -1.94415e+01 Constr. rmsd 3.30733e-06 DD step 37414999 vol min/aver 0.322 load imb.: force 9.0% pme mesh/force 1.196 Step Time 37415000 74830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32518e+03 2.40227e+04 1.69093e+04 1.88959e+02 2.80688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37649e+04 -2.33406e+03 -1.47642e+05 5.75661e+02 -1.34912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44348e+04 -8.04776e+04 1.10491e+06 2.99689e+02 6.62428e+01 Constr. rmsd 3.07066e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37419999 vol min/aver 0.327! load imb.: force 5.0% pme mesh/force 1.234 Step Time 37420000 74840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43143e+03 2.38735e+04 1.69818e+04 1.52810e+02 2.96173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34793e+04 -2.34828e+03 -1.48041e+05 5.70955e+02 -1.34897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54702e+04 -7.94265e+04 1.10495e+06 3.05389e+02 9.95616e+01 Constr. rmsd 3.34518e-06 DD step 37424999 vol min/aver 0.377 load imb.: force 5.9% pme mesh/force 1.212 Step Time 37425000 74850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34788e+03 2.40462e+04 1.69779e+04 1.69693e+02 2.83736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33435e+04 -2.48771e+03 -1.48691e+05 5.34652e+02 -1.35609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53243e+04 -8.02844e+04 1.10532e+06 3.04586e+02 -2.46637e+02 Constr. rmsd 3.15895e-06 DD step 37429999 vol min/aver 0.403 load imb.: force 6.1% pme mesh/force 1.219 Step Time 37430000 74860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29681e+03 2.43690e+04 1.68726e+04 2.06190e+02 2.74050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33819e+04 -2.69917e+03 -1.48152e+05 5.55470e+02 -1.35192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50434e+04 -8.01488e+04 1.10526e+06 3.03039e+02 -6.11227e+02 Constr. rmsd 3.16747e-06 DD step 37434999 vol min/aver 0.318 load imb.: force 5.3% pme mesh/force 1.197 Step Time 37435000 74870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40345e+03 2.41792e+04 1.68726e+04 1.67654e+02 2.77382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32213e+04 -2.39343e+03 -1.48015e+05 5.95600e+02 -1.34638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54920e+04 -7.91455e+04 1.10563e+06 3.05509e+02 7.15310e+01 Constr. rmsd 3.32277e-06 DD step 37439999 vol min/aver 0.335 load imb.: force 7.0% pme mesh/force 1.232 Step Time 37440000 74880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23144e+03 2.40110e+04 1.67875e+04 1.64700e+02 2.85197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36904e+04 -1.75152e+03 -1.49134e+05 5.61314e+02 -1.35968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45230e+04 -8.14447e+04 1.10600e+06 3.00174e+02 1.75964e+02 Constr. rmsd 3.02301e-06 DD step 37444999 vol min/aver 0.323 load imb.: force 6.9% pme mesh/force 1.212 Step Time 37445000 74890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23496e+03 2.40208e+04 1.69289e+04 1.81639e+02 2.85216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36200e+04 -2.50780e+03 -1.48086e+05 5.80835e+02 -1.35414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48391e+04 -8.05752e+04 1.10592e+06 3.01915e+02 5.54311e+01 Constr. rmsd 3.20034e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37449999 vol min/aver 0.344! load imb.: force 8.0% pme mesh/force 1.210 Step Time 37450000 74900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45499e+03 2.35718e+04 1.70595e+04 1.89969e+02 2.82277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36361e+04 -1.77495e+03 -1.49106e+05 5.89765e+02 -1.35829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57462e+04 -8.00824e+04 1.10602e+06 3.06909e+02 7.94842e+02 Constr. rmsd 3.14318e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37454999 vol min/aver 0.387! load imb.: force 5.7% pme mesh/force 1.222 Step Time 37455000 74910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35167e+03 2.39450e+04 1.69880e+04 1.75770e+02 2.83485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39160e+04 -2.53547e+03 -1.47999e+05 5.97442e+02 -1.35557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48627e+04 -8.06945e+04 1.10626e+06 3.02045e+02 4.90296e+02 Constr. rmsd 3.11091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37459999 vol min/aver 0.372! load imb.: force 6.9% pme mesh/force 1.216 Step Time 37460000 74920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51858e+03 2.40483e+04 1.69892e+04 1.73565e+02 2.79055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37604e+04 -2.10411e+03 -1.48530e+05 5.41319e+02 -1.35333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52062e+04 -8.01266e+04 1.10638e+06 3.03935e+02 -7.36788e+01 Constr. rmsd 3.25517e-06 DD step 37464999 vol min/aver 0.370 load imb.: force 7.0% pme mesh/force 1.224 Step Time 37465000 74930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32334e+03 2.37370e+04 1.70237e+04 1.45942e+02 2.78284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38433e+04 -2.18581e+03 -1.48793e+05 5.86052e+02 -1.36223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50456e+04 -8.11774e+04 1.10644e+06 3.03052e+02 -8.57908e+01 Constr. rmsd 3.07982e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37469999 vol min/aver 0.316! load imb.: force 6.3% pme mesh/force 1.200 Step Time 37470000 74940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26767e+03 2.36524e+04 1.69095e+04 1.89187e+02 2.82104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37300e+04 -1.96838e+03 -1.49013e+05 5.70635e+02 -1.36301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50036e+04 -8.12973e+04 1.10657e+06 3.02820e+02 -5.67297e+01 Constr. rmsd 3.20018e-06 DD step 37474999 vol min/aver 0.316 load imb.: force 6.5% pme mesh/force 1.199 Step Time 37475000 74950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40847e+03 2.37559e+04 1.71601e+04 2.26486e+02 2.78288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38562e+04 -2.85924e+03 -1.47892e+05 6.25274e+02 -1.35648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55636e+04 -8.00848e+04 1.10686e+06 3.05904e+02 -7.41832e+02 Constr. rmsd 3.26939e-06 DD step 37479999 vol min/aver 0.369 load imb.: force 9.8% pme mesh/force 1.196 Step Time 37480000 74960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24548e+03 2.40238e+04 1.71869e+04 1.40638e+02 2.80682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42104e+04 -2.58627e+03 -1.48495e+05 6.06094e+02 -1.36282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53265e+04 -8.09551e+04 1.10732e+06 3.04598e+02 2.42243e+02 Constr. rmsd 3.19191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37484999 vol min/aver 0.306! load imb.: force 8.1% pme mesh/force 1.172 Step Time 37485000 74970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40029e+03 2.37494e+04 1.71188e+04 1.75536e+02 2.87437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41653e+04 -2.83061e+03 -1.47634e+05 5.64090e+02 -1.35748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51433e+04 -8.06044e+04 1.10735e+06 3.03589e+02 -4.69167e+02 Constr. rmsd 3.18701e-06 DD step 37489999 vol min/aver 0.324 load imb.: force 5.5% pme mesh/force 1.208 Step Time 37490000 74980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40490e+03 2.39557e+04 1.68636e+04 2.07475e+02 2.70435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35675e+04 -2.75962e+03 -1.48062e+05 5.73484e+02 -1.35679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49005e+04 -8.07786e+04 1.10747e+06 3.02253e+02 -4.63224e+02 Constr. rmsd 3.19375e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37494999 vol min/aver 0.326! load imb.: force 10.5% pme mesh/force 1.202 Step Time 37495000 74990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49100e+03 2.38510e+04 1.68695e+04 1.72505e+02 2.85766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36135e+04 -2.35409e+03 -1.48932e+05 5.90038e+02 -1.36068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46461e+04 -8.14214e+04 1.10782e+06 3.00852e+02 1.44519e+01 Constr. rmsd 3.20378e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37499999 vol min/aver 0.322! load imb.: force 8.0% pme mesh/force 1.184 Step Time 37500000 75000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28644e+03 2.37178e+04 1.69295e+04 1.56357e+02 2.86473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37670e+04 -2.54496e+03 -1.48702e+05 5.71437e+02 -1.36487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44073e+04 -8.20800e+04 1.10795e+06 2.99538e+02 -6.31684e+01 Constr. rmsd 3.07035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37504999 vol min/aver 0.312! load imb.: force 5.9% pme mesh/force 1.234 Step Time 37505000 75010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41250e+03 2.39892e+04 1.69219e+04 1.83029e+02 2.81401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35768e+04 -2.43827e+03 -1.48110e+05 5.78128e+02 -1.35227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49859e+04 -8.02406e+04 1.10800e+06 3.02723e+02 -6.24149e+01 Constr. rmsd 3.42837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37509999 vol min/aver 0.315! load imb.: force 8.2% pme mesh/force 1.186 Step Time 37510000 75020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48239e+03 2.39655e+04 1.70485e+04 1.71728e+02 2.83438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38864e+04 -3.06868e+03 -1.47299e+05 5.86398e+02 -1.35166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50122e+04 -8.01535e+04 1.10818e+06 3.02868e+02 -9.35413e+01 Constr. rmsd 3.19508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37514999 vol min/aver 0.338! load imb.: force 5.4% pme mesh/force 1.216 Step Time 37515000 75030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27007e+03 2.38989e+04 1.65528e+04 1.49904e+02 2.73708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31697e+04 -2.40515e+03 -1.49359e+05 5.45791e+02 -1.36779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50280e+04 -8.17512e+04 1.10829e+06 3.02955e+02 -2.40495e+02 Constr. rmsd 3.33030e-06 DD step 37519999 vol min/aver 0.324 load imb.: force 5.8% pme mesh/force 1.190 Step Time 37520000 75040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38431e+03 2.36723e+04 1.68148e+04 2.01289e+02 2.85786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35233e+04 -1.97482e+03 -1.49011e+05 5.23415e+02 -1.36055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61879e+04 -7.98676e+04 1.10842e+06 3.09340e+02 1.43150e+02 Constr. rmsd 3.18617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37524999 vol min/aver 0.301! load imb.: force 8.5% pme mesh/force 1.205 Step Time 37525000 75050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17015e+03 2.40134e+04 1.67027e+04 1.63610e+02 2.91893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37007e+04 -1.85481e+03 -1.48288e+05 5.70014e+02 -1.35304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47641e+04 -8.05401e+04 1.10838e+06 3.01502e+02 2.73076e+02 Constr. rmsd 3.15674e-06 DD step 37529999 vol min/aver 0.377 load imb.: force 8.2% pme mesh/force 1.223 Step Time 37530000 75060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27280e+03 2.40124e+04 1.71037e+04 1.45743e+02 2.88973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40469e+04 -2.25920e+03 -1.48048e+05 5.88158e+02 -1.35341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59780e+04 -7.93632e+04 1.10848e+06 3.08185e+02 3.56511e+02 Constr. rmsd 3.21118e-06 DD step 37534999 vol min/aver 0.344 load imb.: force 6.4% pme mesh/force 1.200 Step Time 37535000 75070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35899e+03 2.40765e+04 1.70047e+04 1.50559e+02 2.83624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40696e+04 -2.24758e+03 -1.47986e+05 5.62442e+02 -1.35313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51362e+04 -8.01773e+04 1.10886e+06 3.03550e+02 -3.28658e+02 Constr. rmsd 3.19425e-06 DD step 37539999 vol min/aver 0.343 load imb.: force 8.7% pme mesh/force 1.190 Step Time 37540000 75080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22976e+03 2.37691e+04 1.69758e+04 1.77813e+02 2.89106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36345e+04 -2.05551e+03 -1.48690e+05 6.04049e+02 -1.35732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46355e+04 -8.10965e+04 1.10897e+06 3.00794e+02 1.56720e+02 Constr. rmsd 2.98852e-06 DD step 37544999 vol min/aver 0.318 load imb.: force 5.2% pme mesh/force 1.218 Step Time 37545000 75090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34237e+03 2.39321e+04 1.69707e+04 1.92014e+02 2.78403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34230e+04 -2.99903e+03 -1.47712e+05 5.59614e+02 -1.35353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44786e+04 -8.08740e+04 1.10922e+06 2.99930e+02 1.10134e+02 Constr. rmsd 3.03029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37549999 vol min/aver 0.323! load imb.: force 5.3% pme mesh/force 1.254 Step Time 37550000 75100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35929e+03 2.43355e+04 1.68816e+04 1.57366e+02 2.81027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34832e+04 -2.33502e+03 -1.48500e+05 5.51610e+02 -1.35222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53158e+04 -7.99067e+04 1.10941e+06 3.04539e+02 -9.93334e+01 Constr. rmsd 3.14290e-06 DD step 37554999 vol min/aver 0.295 load imb.: force 4.4% pme mesh/force 1.207 Step Time 37555000 75110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30737e+03 2.40872e+04 1.68980e+04 1.49700e+02 2.89125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38615e+04 -3.07540e+03 -1.47442e+05 5.84806e+02 -1.35461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53562e+04 -8.01047e+04 1.10950e+06 3.04762e+02 3.46528e+02 Constr. rmsd 3.14417e-06 DD step 37559999 vol min/aver 0.320 load imb.: force 6.7% pme mesh/force 1.223 Step Time 37560000 75120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45429e+03 2.43882e+04 1.69338e+04 1.82795e+02 2.83447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34238e+04 -3.32932e+03 -1.47414e+05 5.70528e+02 -1.34803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57820e+04 -7.90206e+04 1.10988e+06 3.07106e+02 -4.61102e+02 Constr. rmsd 3.13461e-06 DD step 37564999 vol min/aver 0.321 load imb.: force 8.1% pme mesh/force 1.219 Step Time 37565000 75130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24890e+03 2.39792e+04 1.69033e+04 1.44894e+02 2.77772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35142e+04 -1.83985e+03 -1.48483e+05 5.55431e+02 -1.35227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44114e+04 -8.08161e+04 1.10979e+06 2.99560e+02 8.56661e+01 Constr. rmsd 3.21849e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37569999 vol min/aver 0.303! load imb.: force 6.2% pme mesh/force 1.195 Step Time 37570000 75140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45681e+03 2.39181e+04 1.70101e+04 1.41311e+02 2.96227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37464e+04 -2.20205e+03 -1.48816e+05 5.79430e+02 -1.35696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54091e+04 -8.02873e+04 1.11013e+06 3.05053e+02 7.92883e+01 Constr. rmsd 3.18832e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37574999 vol min/aver 0.306! load imb.: force 5.9% pme mesh/force 1.205 Step Time 37575000 75150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30436e+03 2.42615e+04 1.68848e+04 1.59855e+02 2.78351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37476e+04 -2.01768e+03 -1.49363e+05 5.70723e+02 -1.36163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50672e+04 -8.10960e+04 1.11028e+06 3.03170e+02 1.54173e+02 Constr. rmsd 3.12638e-06 DD step 37579999 vol min/aver 0.316 load imb.: force 7.5% pme mesh/force 1.231 Step Time 37580000 75160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25727e+03 2.41592e+04 1.69285e+04 1.64819e+02 2.84177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33726e+04 -1.86289e+03 -1.49721e+05 5.96450e+02 -1.36009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55705e+04 -8.04381e+04 1.11047e+06 3.05941e+02 -3.23654e+01 Constr. rmsd 3.20018e-06 DD step 37584999 vol min/aver 0.345 load imb.: force 8.2% pme mesh/force 1.203 Step Time 37585000 75170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27906e+03 2.37835e+04 1.70882e+04 2.03572e+02 2.86075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33064e+04 -1.92500e+03 -1.49093e+05 5.67735e+02 -1.35542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42711e+04 -8.12707e+04 1.11037e+06 2.98788e+02 3.85796e+02 Constr. rmsd 3.14629e-06 DD step 37589999 vol min/aver 0.332 load imb.: force 5.9% pme mesh/force 1.220 Step Time 37590000 75180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25324e+03 2.36453e+04 1.68578e+04 1.69222e+02 2.79471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34232e+04 -2.01973e+03 -1.49629e+05 5.77893e+02 -1.36774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43672e+04 -8.24069e+04 1.11041e+06 2.99317e+02 4.92758e+01 Constr. rmsd 3.27374e-06 DD step 37594999 vol min/aver 0.336 load imb.: force 6.6% pme mesh/force 1.208 Step Time 37595000 75190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41801e+03 2.40183e+04 1.68309e+04 1.38985e+02 2.86059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34805e+04 -2.32926e+03 -1.47958e+05 5.87841e+02 -1.34913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57847e+04 -7.91285e+04 1.11068e+06 3.07121e+02 2.61695e+02 Constr. rmsd 3.20322e-06 DD step 37599999 vol min/aver 0.362 load imb.: force 7.6% pme mesh/force 1.181 Step Time 37600000 75200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42409e+03 2.43064e+04 1.68338e+04 1.57621e+02 2.78886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31425e+04 -2.38053e+03 -1.48430e+05 5.18084e+02 -1.34924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51231e+04 -7.98012e+04 1.11129e+06 3.03478e+02 -3.22150e+02 Constr. rmsd 3.15448e-06 DD step 37604999 vol min/aver 0.322 load imb.: force 5.2% pme mesh/force 1.219 Step Time 37605000 75210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23711e+03 2.42134e+04 1.68622e+04 1.64526e+02 2.88419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33107e+04 -3.13805e+03 -1.47693e+05 5.61936e+02 -1.35219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55074e+04 -7.97111e+04 1.11129e+06 3.05594e+02 2.32217e+02 Constr. rmsd 3.22450e-06 DD step 37609999 vol min/aver 0.299 load imb.: force 7.0% pme mesh/force 1.206 Step Time 37610000 75220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61439e+03 2.38259e+04 1.68844e+04 2.16139e+02 2.81663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35437e+04 -2.21100e+03 -1.48351e+05 5.62778e+02 -1.35185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51310e+04 -8.00542e+04 1.11132e+06 3.03522e+02 4.90891e+02 Constr. rmsd 3.21045e-06 DD step 37614999 vol min/aver 0.303 load imb.: force 5.2% pme mesh/force 1.211 Step Time 37615000 75230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29729e+03 2.43337e+04 1.69169e+04 1.77025e+02 2.84363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33856e+04 -2.24782e+03 -1.48537e+05 5.65450e+02 -1.35037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55505e+04 -7.94860e+04 1.11156e+06 3.05832e+02 1.92814e+02 Constr. rmsd 3.23852e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37619999 vol min/aver 0.363! load imb.: force 8.2% pme mesh/force 1.191 Step Time 37620000 75240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42539e+03 2.38215e+04 1.68556e+04 1.53416e+02 2.85966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34053e+04 -1.85114e+03 -1.49316e+05 5.60224e+02 -1.35896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53691e+04 -8.05272e+04 1.11185e+06 3.04833e+02 3.49604e+02 Constr. rmsd 3.14874e-06 DD step 37624999 vol min/aver 0.359 load imb.: force 6.6% pme mesh/force 1.212 Step Time 37625000 75250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30597e+03 2.38831e+04 1.68755e+04 1.57633e+02 2.87043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37862e+04 -2.20225e+03 -1.48841e+05 5.65696e+02 -1.36171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50256e+04 -8.11457e+04 1.11207e+06 3.02942e+02 -8.92758e+01 Constr. rmsd 3.02612e-06 DD step 37629999 vol min/aver 0.321 load imb.: force 8.1% pme mesh/force 1.198 Step Time 37630000 75260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18736e+03 2.41314e+04 1.71114e+04 1.89120e+02 2.91605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36299e+04 -2.24425e+03 -1.48550e+05 5.65855e+02 -1.35323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47510e+04 -8.05720e+04 1.11192e+06 3.01430e+02 9.97570e+01 Constr. rmsd 3.06712e-06 DD step 37634999 vol min/aver 0.360 load imb.: force 5.2% pme mesh/force 1.227 Step Time 37635000 75270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48734e+03 2.38259e+04 1.69792e+04 1.73615e+02 2.76712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37723e+04 -2.24900e+03 -1.48952e+05 6.12451e+02 -1.36128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54981e+04 -8.06301e+04 1.11202e+06 3.05543e+02 -5.94695e+02 Constr. rmsd 3.37228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37639999 vol min/aver 0.333! load imb.: force 8.5% pme mesh/force 1.202 Step Time 37640000 75280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29697e+03 2.40187e+04 1.68434e+04 1.78874e+02 2.76319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37487e+04 -2.62277e+03 -1.47807e+05 5.53237e+02 -1.35524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52694e+04 -8.02544e+04 1.11220e+06 3.04284e+02 -1.42438e+02 Constr. rmsd 3.17385e-06 DD step 37644999 vol min/aver 0.392 load imb.: force 6.3% pme mesh/force 1.201 Step Time 37645000 75290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44458e+03 2.39798e+04 1.69100e+04 1.41750e+02 2.87446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36572e+04 -2.74962e+03 -1.47972e+05 5.66109e+02 -1.35463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47940e+04 -8.06685e+04 1.11242e+06 3.01667e+02 -1.56410e+02 Constr. rmsd 3.18402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37649999 vol min/aver 0.304! load imb.: force 7.3% pme mesh/force 1.196 Step Time 37650000 75300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41453e+03 2.38736e+04 1.69474e+04 1.89850e+02 2.86423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35841e+04 -2.06161e+03 -1.48587e+05 5.70865e+02 -1.35372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49519e+04 -8.04200e+04 1.11241e+06 3.02536e+02 1.24161e+02 Constr. rmsd 3.15778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37654999 vol min/aver 0.367! load imb.: force 7.4% pme mesh/force 1.222 Step Time 37655000 75310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40270e+03 2.36276e+04 1.68692e+04 1.54481e+02 2.71196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36570e+04 -2.12751e+03 -1.48406e+05 5.94038e+02 -1.35830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43179e+04 -8.15123e+04 1.11266e+06 2.99045e+02 1.00138e+02 Constr. rmsd 3.16517e-06 DD step 37659999 vol min/aver 0.327 load imb.: force 7.5% pme mesh/force 1.165 Step Time 37660000 75320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44712e+03 2.39635e+04 1.69262e+04 1.92818e+02 2.86453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33515e+04 -2.57470e+03 -1.47843e+05 5.36806e+02 -1.34838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50122e+04 -7.98260e+04 1.11277e+06 3.02868e+02 5.05324e+01 Constr. rmsd 3.10088e-06 DD step 37664999 vol min/aver 0.314 load imb.: force 5.8% pme mesh/force 1.197 Step Time 37665000 75330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31536e+03 2.35484e+04 1.67642e+04 1.32592e+02 2.93821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33369e+04 -1.85938e+03 -1.49240e+05 5.68060e+02 -1.36169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53795e+04 -8.07899e+04 1.11298e+06 3.04890e+02 3.87908e+02 Constr. rmsd 3.22051e-06 DD step 37669999 vol min/aver 0.391 load imb.: force 5.7% pme mesh/force 1.183 Step Time 37670000 75340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39721e+03 2.37026e+04 1.69390e+04 1.90631e+02 2.80950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37770e+04 -2.15440e+03 -1.47956e+05 5.79214e+02 -1.35269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53792e+04 -7.98900e+04 1.11311e+06 3.04888e+02 -2.04097e+02 Constr. rmsd 3.21500e-06 DD step 37674999 vol min/aver 0.344 load imb.: force 6.9% pme mesh/force 1.196 Step Time 37675000 75350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37675e+03 2.39347e+04 1.68700e+04 1.37124e+02 2.86915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38524e+04 -2.50758e+03 -1.48229e+05 5.52482e+02 -1.35849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54409e+04 -8.04078e+04 1.11327e+06 3.05228e+02 -6.26733e+02 Constr. rmsd 3.29290e-06 DD step 37679999 vol min/aver 0.320 load imb.: force 6.6% pme mesh/force 1.177 Step Time 37680000 75360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63374e+03 2.40255e+04 1.66313e+04 1.60530e+02 2.83728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32775e+04 -1.99476e+03 -1.48624e+05 5.75502e+02 -1.35032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52474e+04 -7.97846e+04 1.11343e+06 3.04163e+02 1.46268e+02 Constr. rmsd 3.15112e-06 DD step 37684999 vol min/aver 0.333 load imb.: force 4.9% pme mesh/force 1.204 Step Time 37685000 75370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56368e+03 2.37953e+04 1.69880e+04 1.82869e+02 2.84036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38427e+04 -2.16724e+03 -1.48724e+05 5.43510e+02 -1.35820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42777e+04 -8.15420e+04 1.11362e+06 2.98824e+02 -1.88007e+02 Constr. rmsd 3.12211e-06 DD step 37689999 vol min/aver 0.366 load imb.: force 7.9% pme mesh/force 1.192 Step Time 37690000 75380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31365e+03 2.35244e+04 1.70769e+04 1.55676e+02 2.79109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37373e+04 -1.57366e+03 -1.49782e+05 5.83166e+02 -1.36648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45389e+04 -8.21091e+04 1.11372e+06 3.00262e+02 3.06708e+02 Constr. rmsd 3.01326e-06 DD step 37694999 vol min/aver 0.347 load imb.: force 4.6% pme mesh/force 1.191 Step Time 37695000 75390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20793e+03 2.38181e+04 1.67409e+04 1.44440e+02 2.80944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35945e+04 -2.63168e+03 -1.48640e+05 5.57707e+02 -1.36588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55765e+04 -8.10112e+04 1.11392e+06 3.05974e+02 8.59801e+01 Constr. rmsd 3.17339e-06 DD step 37699999 vol min/aver 0.303 load imb.: force 5.8% pme mesh/force 1.196 Step Time 37700000 75400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33136e+03 2.37918e+04 1.66053e+04 1.78467e+02 2.83229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35500e+04 -1.94415e+03 -1.49270e+05 5.90219e+02 -1.36435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51448e+04 -8.12898e+04 1.11412e+06 3.03598e+02 5.69330e+02 Constr. rmsd 3.13698e-06 DD step 37704999 vol min/aver 0.321 load imb.: force 7.0% pme mesh/force 1.229 Step Time 37705000 75410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35278e+03 2.42735e+04 1.70797e+04 1.88763e+02 2.83613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40092e+04 -2.73208e+03 -1.46801e+05 5.64496e+02 -1.34247e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48379e+04 -7.94092e+04 1.11412e+06 3.01908e+02 5.19214e+02 Constr. rmsd 3.35769e-06 DD step 37709999 vol min/aver 0.305 load imb.: force 6.3% pme mesh/force 1.186 Step Time 37710000 75420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40588e+03 2.39061e+04 1.70922e+04 1.63228e+02 2.85312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32383e+04 -2.58621e+03 -1.48474e+05 5.60042e+02 -1.35318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47764e+04 -8.05411e+04 1.11455e+06 3.01570e+02 2.77929e+01 Constr. rmsd 3.15175e-06 DD step 37714999 vol min/aver 0.301 load imb.: force 3.4% pme mesh/force 1.226 Step Time 37715000 75430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31093e+03 2.37678e+04 1.69626e+04 1.44308e+02 2.71780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34101e+04 -2.70800e+03 -1.48904e+05 5.39898e+02 -1.36579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48994e+04 -8.16793e+04 1.11483e+06 3.02247e+02 -3.17247e+02 Constr. rmsd 3.12303e-06 DD step 37719999 vol min/aver 0.303 load imb.: force 6.2% pme mesh/force 1.187 Step Time 37720000 75440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54502e+03 2.39798e+04 1.70152e+04 1.80068e+02 2.81662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32267e+04 -2.24128e+03 -1.48708e+05 5.78900e+02 -1.35061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43954e+04 -8.06653e+04 1.11463e+06 2.99472e+02 6.71061e+01 Constr. rmsd 3.10766e-06 DD step 37724999 vol min/aver 0.312 load imb.: force 5.8% pme mesh/force 1.191 Step Time 37725000 75450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36539e+03 2.40046e+04 1.70221e+04 1.74841e+02 2.89700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33902e+04 -2.55412e+03 -1.48438e+05 5.57455e+02 -1.35361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53359e+04 -8.00254e+04 1.11496e+06 3.04650e+02 3.56492e+02 Constr. rmsd 3.19298e-06 DD step 37729999 vol min/aver 0.379 load imb.: force 6.2% pme mesh/force 1.230 Step Time 37730000 75460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12736e+03 2.37499e+04 1.68587e+04 1.91928e+02 2.76802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37204e+04 -2.45583e+03 -1.49245e+05 5.78211e+02 -1.37147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46667e+04 -8.24807e+04 1.11513e+06 3.00966e+02 1.64033e+02 Constr. rmsd 3.23350e-06 DD step 37734999 vol min/aver 0.317 load imb.: force 5.5% pme mesh/force 1.220 Step Time 37735000 75470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28731e+03 2.39644e+04 1.67542e+04 1.67441e+02 2.86147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35587e+04 -1.92808e+03 -1.48626e+05 5.71230e+02 -1.35507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47889e+04 -8.07183e+04 1.11533e+06 3.01638e+02 6.52451e+02 Constr. rmsd 2.99524e-06 DD step 37739999 vol min/aver 0.344 load imb.: force 6.9% pme mesh/force 1.224 Step Time 37740000 75480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39423e+03 2.40461e+04 1.67708e+04 1.66066e+02 2.85701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32817e+04 -3.03766e+03 -1.48031e+05 5.87295e+02 -1.35529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52717e+04 -8.02571e+04 1.11535e+06 3.04296e+02 -4.07738e+02 Constr. rmsd 3.06389e-06 DD step 37744999 vol min/aver 0.322 load imb.: force 6.7% pme mesh/force 1.198 Step Time 37745000 75490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39808e+03 2.44127e+04 1.69890e+04 1.97822e+02 2.73199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34489e+04 -2.52843e+03 -1.47970e+05 5.99594e+02 -1.34619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56368e+04 -7.89818e+04 1.11555e+06 3.06306e+02 -1.58333e+02 Constr. rmsd 3.27899e-06 DD step 37749999 vol min/aver 0.321 load imb.: force 6.7% pme mesh/force 1.215 Step Time 37750000 75500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52275e+03 2.38383e+04 1.66157e+04 1.86072e+02 2.79477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33162e+04 -1.87641e+03 -1.48734e+05 5.77451e+02 -1.35391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49858e+04 -8.04054e+04 1.11576e+06 3.02722e+02 2.74570e+02 Constr. rmsd 3.14344e-06 DD step 37754999 vol min/aver 0.359 load imb.: force 6.9% pme mesh/force 1.223 Step Time 37755000 75510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43893e+03 2.39909e+04 1.69175e+04 1.66284e+02 2.78481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38431e+04 -2.65146e+03 -1.48355e+05 5.65161e+02 -1.35986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54178e+04 -8.05687e+04 1.11610e+06 3.05101e+02 -1.04880e+02 Constr. rmsd 3.21905e-06 DD step 37759999 vol min/aver 0.386 load imb.: force 7.3% pme mesh/force 1.183 Step Time 37760000 75520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43537e+03 2.38044e+04 1.66480e+04 1.58411e+02 2.87957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34282e+04 -2.21691e+03 -1.48224e+05 6.00516e+02 -1.35343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52065e+04 -8.01364e+04 1.11595e+06 3.03937e+02 1.27331e+02 Constr. rmsd 3.15098e-06 DD step 37764999 vol min/aver 0.331 load imb.: force 5.9% pme mesh/force 1.191 Step Time 37765000 75530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22896e+03 2.40863e+04 1.69301e+04 1.55473e+02 2.86853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36631e+04 -2.61072e+03 -1.47916e+05 5.91537e+02 -1.35329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51670e+04 -8.01622e+04 1.11630e+06 3.03720e+02 2.29385e+02 Constr. rmsd 3.29886e-06 DD step 37769999 vol min/aver 0.317 load imb.: force 6.9% pme mesh/force 1.205 Step Time 37770000 75540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33843e+03 2.35949e+04 1.69539e+04 1.65454e+02 2.94886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35940e+04 -2.62530e+03 -1.47908e+05 5.85727e+02 -1.35540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52096e+04 -8.03306e+04 1.11658e+06 3.03954e+02 -1.21880e+02 Constr. rmsd 3.18015e-06 DD step 37774999 vol min/aver 0.322 load imb.: force 9.2% pme mesh/force 1.196 Step Time 37775000 75550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26579e+03 2.37535e+04 1.69404e+04 1.58971e+02 2.83495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31804e+04 -2.51631e+03 -1.49195e+05 5.63607e+02 -1.36374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52835e+04 -8.10907e+04 1.11684e+06 3.04361e+02 1.21899e+02 Constr. rmsd 3.30080e-06 DD step 37779999 vol min/aver 0.306 load imb.: force 5.9% pme mesh/force 1.216 Step Time 37780000 75560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36105e+03 2.39182e+04 1.66856e+04 1.52638e+02 2.87561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31946e+04 -2.21289e+03 -1.49014e+05 5.59959e+02 -1.35869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51087e+04 -8.07600e+04 1.11688e+06 3.03399e+02 4.82703e+02 Constr. rmsd 3.21305e-06 DD step 37784999 vol min/aver 0.382 load imb.: force 6.8% pme mesh/force 1.214 Step Time 37785000 75570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38353e+03 2.41741e+04 1.69207e+04 2.19817e+02 2.81366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33604e+04 -1.68802e+03 -1.49325e+05 5.11114e+02 -1.35350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53787e+04 -7.99716e+04 1.11688e+06 3.04886e+02 3.26722e+02 Constr. rmsd 3.02818e-06 DD step 37789999 vol min/aver 0.350 load imb.: force 6.9% pme mesh/force 1.243 Step Time 37790000 75580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40782e+03 2.36378e+04 1.66628e+04 1.65297e+02 2.91205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28722e+04 -2.57230e+03 -1.48723e+05 6.48328e+02 -1.35733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43249e+04 -8.14085e+04 1.11698e+06 2.99084e+02 -2.23433e+02 Constr. rmsd 3.13420e-06 DD step 37794999 vol min/aver 0.387 load imb.: force 6.2% pme mesh/force 1.226 Step Time 37795000 75590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43952e+03 2.39423e+04 1.69722e+04 1.84304e+02 2.84187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32362e+04 -1.76788e+03 -1.48584e+05 5.28696e+02 -1.34680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48717e+04 -7.98079e+04 1.11689e+06 3.02094e+02 -3.84281e+02 Constr. rmsd 3.35677e-06 DD step 37799999 vol min/aver 0.328 load imb.: force 7.3% pme mesh/force 1.217 Step Time 37800000 75600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58198e+03 2.40048e+04 1.69193e+04 2.15249e+02 2.82400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31481e+04 -2.84729e+03 -1.48230e+05 5.47571e+02 -1.35133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53770e+04 -7.97557e+04 1.11746e+06 3.04876e+02 -2.73779e+02 Constr. rmsd 3.18537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37804999 vol min/aver 0.311! load imb.: force 5.8% pme mesh/force 1.236 Step Time 37805000 75610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27461e+03 2.38599e+04 1.70338e+04 1.48276e+02 2.84008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37473e+04 -2.99193e+03 -1.47765e+05 5.37730e+02 -1.35810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52602e+04 -8.05501e+04 1.11748e+06 3.04233e+02 6.91434e+01 Constr. rmsd 3.17442e-06 DD step 37809999 vol min/aver 0.329 load imb.: force 6.8% pme mesh/force 1.214 Step Time 37810000 75620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24415e+03 2.40439e+04 1.70789e+04 1.75244e+02 2.90358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35950e+04 -2.26376e+03 -1.48796e+05 5.38309e+02 -1.35671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51448e+04 -8.05261e+04 1.11754e+06 3.03597e+02 2.33265e+01 Constr. rmsd 3.21635e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37814999 vol min/aver 0.292! load imb.: force 10.0% pme mesh/force 1.153 Step Time 37815000 75630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36800e+03 2.42174e+04 1.70348e+04 1.92888e+02 2.82191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35270e+04 -2.78562e+03 -1.47666e+05 5.97197e+02 -1.34747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51316e+04 -7.96151e+04 1.11803e+06 3.03525e+02 -7.78993e+01 Constr. rmsd 3.16935e-06 DD step 37819999 vol min/aver 0.322 load imb.: force 6.8% pme mesh/force 1.243 Step Time 37820000 75640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24243e+03 2.37674e+04 1.67810e+04 1.82412e+02 2.77456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33685e+04 -1.83850e+03 -1.49232e+05 5.78732e+02 -1.36113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52773e+04 -8.08354e+04 1.11789e+06 3.04327e+02 1.36334e+02 Constr. rmsd 3.20560e-06 DD step 37824999 vol min/aver 0.386 load imb.: force 7.8% pme mesh/force 1.234 Step Time 37825000 75650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46558e+03 2.40200e+04 1.69288e+04 2.01057e+02 2.79098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35184e+04 -2.61113e+03 -1.48118e+05 5.85123e+02 -1.35256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57512e+04 -7.95048e+04 1.11828e+06 3.06936e+02 -7.05219e+02 Constr. rmsd 3.22611e-06 DD step 37829999 vol min/aver 0.319 load imb.: force 6.1% pme mesh/force 1.207 Step Time 37830000 75660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36956e+03 2.36168e+04 1.69604e+04 1.75823e+02 2.89088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38397e+04 -3.20298e+03 -1.47771e+05 5.67996e+02 -1.36232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48749e+04 -8.13574e+04 1.11847e+06 3.02112e+02 3.12639e+02 Constr. rmsd 3.17726e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37834999 vol min/aver 0.309! load imb.: force 6.1% pme mesh/force 1.224 Step Time 37835000 75670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33253e+03 2.42313e+04 1.67982e+04 1.95373e+02 2.91849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34039e+04 -2.11830e+03 -1.49775e+05 5.56506e+02 -1.36265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55552e+04 -8.07096e+04 1.11860e+06 3.05857e+02 -2.71302e+02 Constr. rmsd 3.24701e-06 DD step 37839999 vol min/aver 0.320 load imb.: force 6.9% pme mesh/force 1.206 Step Time 37840000 75680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45266e+03 2.40579e+04 1.67643e+04 1.73152e+02 2.78232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34046e+04 -2.13209e+03 -1.48384e+05 5.37292e+02 -1.35153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49578e+04 -8.01955e+04 1.11848e+06 3.02568e+02 -2.86234e+02 Constr. rmsd 3.03083e-06 DD step 37844999 vol min/aver 0.320 load imb.: force 4.5% pme mesh/force 1.243 Step Time 37845000 75690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17349e+03 2.41835e+04 1.68026e+04 1.65350e+02 2.76395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36372e+04 -2.66019e+03 -1.47974e+05 5.58802e+02 -1.35624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54462e+04 -8.01773e+04 1.11863e+06 3.05257e+02 -5.59450e+02 Constr. rmsd 3.22208e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37849999 vol min/aver 0.292! load imb.: force 5.8% pme mesh/force 1.234 Step Time 37850000 75700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33415e+03 2.41979e+04 1.67728e+04 2.31583e+02 2.83363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36029e+04 -2.20311e+03 -1.48418e+05 5.82060e+02 -1.35272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47685e+04 -8.05037e+04 1.11902e+06 3.01526e+02 1.43065e+02 Constr. rmsd 3.17329e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37854999 vol min/aver 0.290! load imb.: force 5.2% pme mesh/force 1.232 Step Time 37855000 75710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41805e+03 2.43409e+04 1.69228e+04 1.92915e+02 2.82095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36311e+04 -2.66061e+03 -1.47656e+05 6.14022e+02 -1.34638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55902e+04 -7.90478e+04 1.11914e+06 3.06050e+02 4.76822e+02 Constr. rmsd 3.17613e-06 DD step 37859999 vol min/aver 0.313 load imb.: force 7.6% pme mesh/force 1.204 Step Time 37860000 75720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44512e+03 2.39109e+04 1.68220e+04 1.85743e+02 2.81130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36530e+04 -2.18821e+03 -1.49141e+05 5.90214e+02 -1.36217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55866e+04 -8.06304e+04 1.11954e+06 3.06030e+02 5.65709e+01 Constr. rmsd 3.27235e-06 DD step 37864999 vol min/aver 0.316 load imb.: force 4.1% pme mesh/force 1.236 Step Time 37865000 75730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43291e+03 2.39219e+04 1.68711e+04 1.69612e+02 2.80313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35528e+04 -1.99438e+03 -1.48802e+05 5.75657e+02 -1.35574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47863e+04 -8.07882e+04 1.11957e+06 3.01624e+02 5.78136e+02 Constr. rmsd 3.15969e-06 DD step 37869999 vol min/aver 0.317 load imb.: force 5.3% pme mesh/force 1.194 Step Time 37870000 75740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32099e+03 2.39835e+04 1.68400e+04 1.82612e+02 2.85359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30942e+04 -2.36911e+03 -1.48724e+05 5.78872e+02 -1.35427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50249e+04 -8.04025e+04 1.11962e+06 3.02938e+02 5.72392e+01 Constr. rmsd 3.10317e-06 DD step 37874999 vol min/aver 0.341 load imb.: force 6.6% pme mesh/force 1.205 Step Time 37875000 75750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34554e+03 2.43202e+04 1.68599e+04 1.70191e+02 2.86231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34018e+04 -2.40729e+03 -1.48312e+05 5.64964e+02 -1.34998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45716e+04 -8.04268e+04 1.11971e+06 3.00442e+02 -9.08297e+01 Constr. rmsd 3.10595e-06 DD step 37879999 vol min/aver 0.339 load imb.: force 6.3% pme mesh/force 1.229 Step Time 37880000 75760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42109e+03 2.40583e+04 1.70893e+04 1.74387e+02 2.77623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33717e+04 -2.34983e+03 -1.48468e+05 5.93693e+02 -1.35077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54465e+04 -7.96303e+04 1.11983e+06 3.05258e+02 -3.88706e+02 Constr. rmsd 3.28033e-06 DD step 37884999 vol min/aver 0.375 load imb.: force 5.7% pme mesh/force 1.196 Step Time 37885000 75770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35253e+03 2.43359e+04 1.70686e+04 1.66474e+02 2.77254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36146e+04 -2.08504e+03 -1.48337e+05 5.78472e+02 -1.34763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51436e+04 -7.96190e+04 1.12002e+06 3.03591e+02 -2.49400e+02 Constr. rmsd 3.18839e-06 DD step 37889999 vol min/aver 0.395 load imb.: force 7.1% pme mesh/force 1.205 Step Time 37890000 75780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46164e+03 2.43877e+04 1.69439e+04 1.77838e+02 2.74737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38147e+04 -2.76384e+03 -1.47526e+05 5.80750e+02 -1.34805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48225e+04 -7.99827e+04 1.12000e+06 3.01823e+02 -8.59924e+02 Constr. rmsd 3.03273e-06 DD step 37894999 vol min/aver 0.420 load imb.: force 8.2% pme mesh/force 1.210 Step Time 37895000 75790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27539e+03 2.41372e+04 1.69905e+04 1.80684e+02 2.73373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35828e+04 -2.01875e+03 -1.48324e+05 5.92917e+02 -1.35015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47399e+04 -8.02748e+04 1.12047e+06 3.01369e+02 1.50937e+02 Constr. rmsd 3.20985e-06 DD step 37899999 vol min/aver 0.358 load imb.: force 5.4% pme mesh/force 1.182 Step Time 37900000 75800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47821e+03 2.40084e+04 1.67740e+04 1.71359e+02 2.83645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37171e+04 -2.49871e+03 -1.48384e+05 5.61840e+02 -1.35770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56535e+04 -8.01165e+04 1.12061e+06 3.06398e+02 -3.96954e+02 Constr. rmsd 3.26999e-06 DD step 37904999 vol min/aver 0.323 load imb.: force 7.3% pme mesh/force 1.186 Step Time 37905000 75810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39003e+03 2.38876e+04 1.68213e+04 1.45121e+02 2.80166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35732e+04 -2.82161e+03 -1.48287e+05 5.41506e+02 -1.36094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42971e+04 -8.17971e+04 1.12059e+06 2.98931e+02 -1.37836e+02 Constr. rmsd 3.13341e-06 DD step 37909999 vol min/aver 0.336 load imb.: force 6.7% pme mesh/force 1.230 Step Time 37910000 75820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21733e+03 2.38830e+04 1.70179e+04 1.82777e+02 2.71323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39350e+04 -2.42726e+03 -1.48437e+05 5.87738e+02 -1.36197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47832e+04 -8.14136e+04 1.12086e+06 3.01607e+02 -1.96301e+02 Constr. rmsd 3.06981e-06 DD step 37914999 vol min/aver 0.356 load imb.: force 11.9% pme mesh/force 1.172 Step Time 37915000 75830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39351e+03 2.42172e+04 1.69612e+04 1.66306e+02 2.81051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36652e+04 -1.91475e+03 -1.47735e+05 5.50710e+02 -1.34216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53822e+04 -7.88338e+04 1.12100e+06 3.04905e+02 1.50217e+01 Constr. rmsd 3.30280e-06 DD step 37919999 vol min/aver 0.386 load imb.: force 7.1% pme mesh/force 1.192 Step Time 37920000 75840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54968e+03 2.42887e+04 1.67846e+04 1.57728e+02 2.89545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37549e+04 -2.34893e+03 -1.48180e+05 5.69809e+02 -1.35038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55022e+04 -7.95360e+04 1.12122e+06 3.05565e+02 -2.09275e+02 Constr. rmsd 3.19455e-06 DD step 37924999 vol min/aver 0.377 load imb.: force 6.7% pme mesh/force 1.209 Step Time 37925000 75850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25488e+03 2.38365e+04 1.68933e+04 1.66256e+02 2.75926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34258e+04 -2.06776e+03 -1.48646e+05 5.70795e+02 -1.35658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50686e+04 -8.05895e+04 1.12129e+06 3.03178e+02 -2.49288e+02 Constr. rmsd 3.32061e-06 DD step 37929999 vol min/aver 0.337 load imb.: force 5.5% pme mesh/force 1.198 Step Time 37930000 75860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48472e+03 2.40145e+04 1.68727e+04 1.79680e+02 2.75195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38272e+04 -2.34915e+03 -1.48614e+05 5.59382e+02 -1.35928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51550e+04 -8.07729e+04 1.12182e+06 3.03654e+02 -2.48392e+02 Constr. rmsd 3.09810e-06 DD step 37934999 vol min/aver 0.313 load imb.: force 7.2% pme mesh/force 1.197 Step Time 37935000 75870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17157e+03 2.41000e+04 1.68242e+04 1.52837e+02 2.73433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38834e+04 -2.13360e+03 -1.49001e+05 5.35007e+02 -1.36500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50225e+04 -8.14775e+04 1.12179e+06 3.02924e+02 -3.14811e+01 Constr. rmsd 3.37895e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37939999 vol min/aver 0.292! load imb.: force 9.7% pme mesh/force 1.185 Step Time 37940000 75880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31272e+03 2.41252e+04 1.68718e+04 1.78431e+02 2.82251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34216e+04 -2.10500e+03 -1.49359e+05 5.58619e+02 -1.36017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51324e+04 -8.08842e+04 1.12215e+06 3.03529e+02 5.08671e+02 Constr. rmsd 3.07684e-06 DD step 37944999 vol min/aver 0.337 load imb.: force 7.3% pme mesh/force 1.224 Step Time 37945000 75890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49673e+03 2.40030e+04 1.67799e+04 1.95634e+02 2.80394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34827e+04 -2.47635e+03 -1.48608e+05 5.47389e+02 -1.35741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49912e+04 -8.07495e+04 1.12207e+06 3.02752e+02 -6.74247e+02 Constr. rmsd 3.13899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37949999 vol min/aver 0.299! load imb.: force 7.6% pme mesh/force 1.238 Step Time 37950000 75900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44200e+03 2.40951e+04 1.71416e+04 1.70940e+02 2.83940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36975e+04 -2.40282e+03 -1.48207e+05 6.00484e+02 -1.35018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57247e+04 -7.92929e+04 1.12234e+06 3.06790e+02 -6.21826e-01 Constr. rmsd 3.34017e-06 DD step 37954999 vol min/aver 0.344 load imb.: force 5.6% pme mesh/force 1.213 Step Time 37955000 75910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46304e+03 2.41332e+04 1.67894e+04 1.95726e+02 2.77903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36368e+04 -2.37652e+03 -1.48181e+05 5.40285e+02 -1.35293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48330e+04 -8.04604e+04 1.12234e+06 3.01881e+02 1.50297e+02 Constr. rmsd 3.18260e-06 DD step 37959999 vol min/aver 0.341 load imb.: force 9.2% pme mesh/force 1.247 Step Time 37960000 75920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56002e+03 2.40655e+04 1.71527e+04 2.08221e+02 2.79958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40335e+04 -2.52960e+03 -1.46881e+05 5.59105e+02 -1.34099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52659e+04 -7.88327e+04 1.12249e+06 3.04265e+02 -3.17450e+02 Constr. rmsd 3.14442e-06 DD step 37964999 vol min/aver 0.334 load imb.: force 6.6% pme mesh/force 1.245 Step Time 37965000 75930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35688e+03 2.38915e+04 1.69391e+04 2.11367e+02 2.80329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41091e+04 -2.39393e+03 -1.48048e+05 5.85655e+02 -1.35764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53415e+04 -8.04222e+04 1.12279e+06 3.04681e+02 2.50732e+02 Constr. rmsd 3.49356e-06 DD step 37969999 vol min/aver 0.353 load imb.: force 8.2% pme mesh/force 1.259 Step Time 37970000 75940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58537e+03 2.40043e+04 1.68007e+04 1.88783e+02 2.77550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45842e+04 -1.99002e+03 -1.48311e+05 5.98064e+02 -1.35933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46465e+04 -8.12862e+04 1.12276e+06 3.00855e+02 -1.66225e+02 Constr. rmsd 3.27095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37974999 vol min/aver 0.314! load imb.: force 8.6% pme mesh/force 1.197 Step Time 37975000 75950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37054e+03 2.39625e+04 1.69789e+04 1.50351e+02 2.77428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42065e+04 -1.65237e+03 -1.49664e+05 5.48434e+02 -1.36738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46273e+04 -8.21108e+04 1.12311e+06 3.00748e+02 1.99431e+02 Constr. rmsd 3.02434e-06 DD step 37979999 vol min/aver 0.449 load imb.: force 5.4% pme mesh/force 1.224 Step Time 37980000 75960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28699e+03 2.42864e+04 1.69383e+04 1.97660e+02 2.81045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41961e+04 -2.44462e+03 -1.47673e+05 5.87643e+02 -1.35207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57240e+04 -7.94826e+04 1.12349e+06 3.06787e+02 6.94052e+02 Constr. rmsd 3.25076e-06 DD step 37984999 vol min/aver 0.397 load imb.: force 6.5% pme mesh/force 1.217 Step Time 37985000 75970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37627e+03 2.42351e+04 1.69059e+04 1.68557e+02 2.77038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37026e+04 -2.35512e+03 -1.48311e+05 5.52621e+02 -1.35359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51222e+04 -8.02372e+04 1.12348e+06 3.03473e+02 -2.31795e+02 Constr. rmsd 3.07450e-06 DD step 37989999 vol min/aver 0.352 load imb.: force 5.9% pme mesh/force 1.225 Step Time 37990000 75980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46384e+03 2.41477e+04 1.69322e+04 1.57473e+02 2.75929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38885e+04 -2.86988e+03 -1.47618e+05 5.92812e+02 -1.35324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51050e+04 -8.02185e+04 1.12354e+06 3.03379e+02 -3.72035e+02 Constr. rmsd 3.12641e-06 DD step 37994999 vol min/aver 0.448 load imb.: force 7.4% pme mesh/force 1.200 Step Time 37995000 75990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41442e+03 2.39408e+04 1.68904e+04 1.57616e+02 2.79899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36802e+04 -2.34045e+03 -1.48975e+05 5.75550e+02 -1.36218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45910e+04 -8.16267e+04 1.12365e+06 3.00549e+02 -3.18478e+02 Constr. rmsd 3.09473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 37999999 vol min/aver 0.319! load imb.: force 11.7% pme mesh/force 1.136 Step Time 38000000 76000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31788e+03 2.41641e+04 1.71099e+04 1.60357e+02 2.94171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35963e+04 -1.60823e+03 -1.49392e+05 5.65195e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54594e+04 -7.98778e+04 1.12382e+06 3.05330e+02 6.20746e+02 Constr. rmsd 3.20635e-06 DD step 38004999 vol min/aver 0.318 load imb.: force 5.0% pme mesh/force 1.215 Step Time 38005000 76010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44027e+03 2.41715e+04 1.68481e+04 2.05480e+02 2.83536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33182e+04 -2.29737e+03 -1.48456e+05 5.66330e+02 -1.35005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53011e+04 -7.97038e+04 1.12398e+06 3.04458e+02 -2.69597e+02 Constr. rmsd 3.21819e-06 DD step 38009999 vol min/aver 0.348 load imb.: force 8.7% pme mesh/force 1.199 Step Time 38010000 76020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52276e+03 2.42678e+04 1.70678e+04 1.76458e+02 2.81784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35916e+04 -2.03923e+03 -1.48299e+05 5.39441e+02 -1.34537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45786e+04 -7.99587e+04 1.12421e+06 3.00480e+02 1.16376e+02 Constr. rmsd 3.16990e-06 DD step 38014999 vol min/aver 0.341 load imb.: force 7.2% pme mesh/force 1.215 Step Time 38015000 76030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55313e+03 2.41399e+04 1.68245e+04 1.86308e+02 2.67780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36218e+04 -1.89552e+03 -1.49163e+05 5.58385e+02 -1.35740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46241e+04 -8.11160e+04 1.12414e+06 3.00731e+02 -1.56014e+02 Constr. rmsd 3.10545e-06 DD step 38019999 vol min/aver 0.409 load imb.: force 6.2% pme mesh/force 1.211 Step Time 38020000 76040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35743e+03 2.40292e+04 1.68354e+04 1.43645e+02 2.84946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36245e+04 -2.09116e+03 -1.48758e+05 5.68668e+02 -1.35690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60082e+04 -7.96817e+04 1.12439e+06 3.08351e+02 9.61751e+01 Constr. rmsd 3.24803e-06 DD step 38024999 vol min/aver 0.455 load imb.: force 7.6% pme mesh/force 1.194 Step Time 38025000 76050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34317e+03 2.40734e+04 1.68462e+04 1.77028e+02 2.84022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33167e+04 -1.70688e+03 -1.49721e+05 5.56983e+02 -1.35907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52410e+04 -8.06663e+04 1.12479e+06 3.04127e+02 -1.93773e+01 Constr. rmsd 3.10050e-06 DD step 38029999 vol min/aver 0.365 load imb.: force 4.9% pme mesh/force 1.211 Step Time 38030000 76060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35421e+03 2.43663e+04 1.70061e+04 1.73876e+02 2.86980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34046e+04 -2.57724e+03 -1.48462e+05 5.67746e+02 -1.35106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47657e+04 -8.03400e+04 1.12466e+06 3.01510e+02 -1.92084e+02 Constr. rmsd 3.15048e-06 DD step 38034999 vol min/aver 0.468 load imb.: force 6.3% pme mesh/force 1.228 Step Time 38035000 76070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38980e+03 2.40403e+04 1.70342e+04 1.65164e+02 2.90919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34004e+04 -2.81597e+03 -1.48115e+05 5.50455e+02 -1.35242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47218e+04 -8.05200e+04 1.12491e+06 3.01269e+02 -5.54588e+02 Constr. rmsd 3.21544e-06 DD step 38039999 vol min/aver 0.415 load imb.: force 11.1% pme mesh/force 1.196 Step Time 38040000 76080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38754e+03 2.42996e+04 1.70725e+04 1.96952e+02 2.85450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33651e+04 -2.13538e+03 -1.49007e+05 5.94354e+02 -1.35102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57001e+04 -7.94021e+04 1.12497e+06 3.06655e+02 4.28874e+02 Constr. rmsd 3.30029e-06 DD step 38044999 vol min/aver 0.428 load imb.: force 7.4% pme mesh/force 1.207 Step Time 38045000 76090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46683e+03 2.43521e+04 1.70447e+04 1.98172e+02 2.73380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33757e+04 -2.16938e+03 -1.48568e+05 5.90213e+02 -1.34728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57088e+04 -7.90188e+04 1.12514e+06 3.06703e+02 -7.59967e+01 Constr. rmsd 3.33006e-06 DD step 38049999 vol min/aver 0.435 load imb.: force 6.1% pme mesh/force 1.203 Step Time 38050000 76100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27388e+03 2.40235e+04 1.67256e+04 1.41433e+02 2.75327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34522e+04 -2.34817e+03 -1.48680e+05 5.64124e+02 -1.35999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46479e+04 -8.13510e+04 1.12548e+06 3.00862e+02 2.17107e+02 Constr. rmsd 3.37952e-06 DD step 38054999 vol min/aver 0.470 load imb.: force 10.0% pme mesh/force 1.244 Step Time 38055000 76110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39078e+03 2.43544e+04 1.68724e+04 1.82361e+02 2.74572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37726e+04 -1.59895e+03 -1.49081e+05 5.51238e+02 -1.35356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47581e+04 -8.05978e+04 1.12568e+06 3.01469e+02 2.02097e+02 Constr. rmsd 3.11606e-06 DD step 38059999 vol min/aver 0.394 load imb.: force 6.2% pme mesh/force 1.263 Step Time 38060000 76120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40235e+03 2.43260e+04 1.68652e+04 1.69605e+02 2.81736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37510e+04 -2.67728e+03 -1.48044e+05 5.55236e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54448e+04 -7.98919e+04 1.12569e+06 3.05249e+02 -5.60046e+02 Constr. rmsd 3.09255e-06 DD step 38064999 vol min/aver 0.341 load imb.: force 7.4% pme mesh/force 1.231 Step Time 38065000 76130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36835e+03 2.40179e+04 1.71023e+04 1.97701e+02 2.84681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34625e+04 -1.73504e+03 -1.48959e+05 5.67297e+02 -1.35056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55504e+04 -7.95055e+04 1.12580e+06 3.05831e+02 2.64691e+02 Constr. rmsd 3.10456e-06 DD step 38069999 vol min/aver 0.476 load imb.: force 11.6% pme mesh/force 1.222 Step Time 38070000 76140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43544e+03 2.37657e+04 1.68512e+04 1.43685e+02 2.92913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31674e+04 -2.73484e+03 -1.48532e+05 5.75292e+02 -1.35734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52596e+04 -8.04744e+04 1.12585e+06 3.04230e+02 -2.42408e+02 Constr. rmsd 3.22297e-06 DD step 38074999 vol min/aver 0.383 load imb.: force 7.4% pme mesh/force 1.213 Step Time 38075000 76150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43982e+03 2.38317e+04 1.69705e+04 1.46109e+02 2.90086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35659e+04 -2.03422e+03 -1.49256e+05 5.81963e+02 -1.35985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45216e+04 -8.14635e+04 1.12623e+06 3.00167e+02 2.82773e+02 Constr. rmsd 3.06630e-06 DD step 38079999 vol min/aver 0.389 load imb.: force 7.5% pme mesh/force 1.227 Step Time 38080000 76160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24492e+03 2.43392e+04 1.69376e+04 1.60436e+02 2.80546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34724e+04 -2.21005e+03 -1.48478e+05 5.71264e+02 -1.35102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49115e+04 -8.01906e+04 1.12632e+06 3.02313e+02 4.71288e+02 Constr. rmsd 3.09433e-06 DD step 38084999 vol min/aver 0.333 load imb.: force 7.7% pme mesh/force 1.227 Step Time 38085000 76170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44216e+03 2.40980e+04 1.71426e+04 1.64673e+02 2.75883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35640e+04 -2.06376e+03 -1.48574e+05 5.92867e+02 -1.35002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38603e+04 -8.11421e+04 1.12638e+06 2.96526e+02 -2.53974e+02 Constr. rmsd 3.12463e-06 DD step 38089999 vol min/aver 0.315 load imb.: force 15.8% pme mesh/force 1.137 Step Time 38090000 76180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58987e+03 2.40210e+04 1.69392e+04 1.33825e+02 2.88476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36189e+04 -2.79401e+03 -1.48389e+05 5.85383e+02 -1.35648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54353e+04 -8.02127e+04 1.12692e+06 3.05197e+02 -1.36079e+02 Constr. rmsd 3.16865e-06 DD step 38094999 vol min/aver 0.367 load imb.: force 6.0% pme mesh/force 1.202 Step Time 38095000 76190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27001e+03 2.38473e+04 1.71770e+04 1.88918e+02 2.85183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38841e+04 -2.82010e+03 -1.47705e+05 5.94472e+02 -1.35480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53410e+04 -8.01388e+04 1.12678e+06 3.04678e+02 -4.91275e+01 Constr. rmsd 3.27347e-06 DD step 38099999 vol min/aver 0.335 load imb.: force 5.7% pme mesh/force 1.187 Step Time 38100000 76200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29538e+03 2.41612e+04 1.70551e+04 1.89016e+02 2.83812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36314e+04 -2.32665e+03 -1.49225e+05 5.95607e+02 -1.36049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58245e+04 -8.02242e+04 1.12700e+06 3.07340e+02 1.43636e+02 Constr. rmsd 3.15483e-06 DD step 38104999 vol min/aver 0.326 load imb.: force 6.6% pme mesh/force 1.220 Step Time 38105000 76210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40514e+03 2.36603e+04 1.69082e+04 1.72202e+02 2.89306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38074e+04 -2.02289e+03 -1.48447e+05 5.59151e+02 -1.35679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47578e+04 -8.09213e+04 1.12717e+06 3.01467e+02 -1.18372e+02 Constr. rmsd 3.36094e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38109999 vol min/aver 0.292! load imb.: force 5.1% pme mesh/force 1.229 Step Time 38110000 76220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45647e+03 2.39156e+04 1.68913e+04 1.69317e+02 2.75736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33134e+04 -1.87309e+03 -1.48456e+05 5.83805e+02 -1.34869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52472e+04 -7.96216e+04 1.12715e+06 3.04161e+02 1.39086e+02 Constr. rmsd 3.26185e-06 DD step 38114999 vol min/aver 0.342 load imb.: force 8.1% pme mesh/force 1.234 Step Time 38115000 76230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37068e+03 2.37457e+04 1.69321e+04 1.55596e+02 2.81636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34318e+04 -1.94598e+03 -1.49093e+05 5.51931e+02 -1.35899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45709e+04 -8.13280e+04 1.12728e+06 3.00438e+02 -2.24203e+02 Constr. rmsd 3.26911e-06 DD step 38119999 vol min/aver 0.319 load imb.: force 7.2% pme mesh/force 1.208 Step Time 38120000 76240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33786e+03 2.39670e+04 1.69586e+04 1.94210e+02 2.85208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35718e+04 -1.93397e+03 -1.49230e+05 5.73426e+02 -1.35853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41838e+04 -8.16691e+04 1.12770e+06 2.98307e+02 4.41084e+02 Constr. rmsd 3.08171e-06 DD step 38124999 vol min/aver 0.311 load imb.: force 6.6% pme mesh/force 1.229 Step Time 38125000 76250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42172e+03 2.39506e+04 1.69578e+04 1.81569e+02 2.86247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38655e+04 -2.25724e+03 -1.48486e+05 5.66333e+02 -1.35668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43827e+04 -8.12851e+04 1.12764e+06 2.99402e+02 -1.47647e+02 Constr. rmsd 3.12006e-06 DD step 38129999 vol min/aver 0.346 load imb.: force 6.7% pme mesh/force 1.244 Step Time 38130000 76260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41836e+03 2.41158e+04 1.69384e+04 1.66585e+02 2.75745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34440e+04 -2.32126e+03 -1.48456e+05 5.75680e+02 -1.35249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42875e+04 -8.09614e+04 1.12769e+06 2.98878e+02 1.51541e+02 Constr. rmsd 3.17889e-06 DD step 38134999 vol min/aver 0.339 load imb.: force 6.1% pme mesh/force 1.197 Step Time 38135000 76270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31899e+03 2.42397e+04 1.68561e+04 1.31610e+02 2.76405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35459e+04 -1.58594e+03 -1.49290e+05 5.56194e+02 -1.35555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46012e+04 -8.09543e+04 1.12780e+06 3.00605e+02 -2.68166e+02 Constr. rmsd 3.13470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38139999 vol min/aver 0.293! load imb.: force 8.0% pme mesh/force 1.254 Step Time 38140000 76280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25000e+03 2.41252e+04 1.67886e+04 1.67353e+02 2.90162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34058e+04 -2.43748e+03 -1.48548e+05 5.90397e+02 -1.35568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47553e+04 -8.08128e+04 1.12815e+06 3.01453e+02 4.21615e+02 Constr. rmsd 3.11340e-06 DD step 38144999 vol min/aver 0.303 load imb.: force 26.5% pme mesh/force 1.066 Step Time 38145000 76290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39487e+03 2.40244e+04 1.68061e+04 1.63875e+02 2.81154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37776e+04 -2.34771e+03 -1.48741e+05 6.13818e+02 -1.36051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42060e+04 -8.18455e+04 1.12839e+06 2.98429e+02 9.80982e+01 Constr. rmsd 3.13236e-06 DD step 38149999 vol min/aver 0.317 load imb.: force 5.3% pme mesh/force 1.232 Step Time 38150000 76300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33231e+03 2.38622e+04 1.70071e+04 1.39604e+02 2.81993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34710e+04 -2.73844e+03 -1.48015e+05 5.56497e+02 -1.35507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49496e+04 -8.05574e+04 1.12860e+06 3.02523e+02 2.21372e+02 Constr. rmsd 3.06988e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38154999 vol min/aver 0.298! load imb.: force 6.8% pme mesh/force 1.228 Step Time 38155000 76310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43713e+03 2.38725e+04 1.68489e+04 1.74547e+02 2.86073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32615e+04 -1.73244e+03 -1.49648e+05 5.53484e+02 -1.35894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44341e+04 -8.14600e+04 1.12893e+06 2.99685e+02 6.44326e+01 Constr. rmsd 3.06899e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38159999 vol min/aver 0.310! load imb.: force 5.3% pme mesh/force 1.196 Step Time 38160000 76320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46055e+03 2.41768e+04 1.69190e+04 1.71784e+02 2.87965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35263e+04 -2.33524e+03 -1.49120e+05 5.65314e+02 -1.35808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58573e+04 -7.99511e+04 1.12888e+06 3.07520e+02 3.44183e+02 Constr. rmsd 3.21494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38164999 vol min/aver 0.315! load imb.: force 5.2% pme mesh/force 1.247 Step Time 38165000 76330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51104e+03 2.40261e+04 1.70493e+04 2.01511e+02 2.81099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38350e+04 -2.25980e+03 -1.48117e+05 5.72240e+02 -1.35041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48202e+04 -8.02207e+04 1.12901e+06 3.01810e+02 -1.85572e+02 Constr. rmsd 3.31964e-06 DD step 38169999 vol min/aver 0.336 load imb.: force 5.8% pme mesh/force 1.212 Step Time 38170000 76340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43678e+03 2.42387e+04 1.67955e+04 1.85374e+02 2.74948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34369e+04 -2.05481e+03 -1.49284e+05 6.00921e+02 -1.35769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45512e+04 -8.12176e+04 1.12923e+06 3.00330e+02 5.83204e+01 Constr. rmsd 3.11027e-06 DD step 38174999 vol min/aver 0.339 load imb.: force 6.1% pme mesh/force 1.220 Step Time 38175000 76350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24948e+03 2.41711e+04 1.69498e+04 1.64489e+02 2.86564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37441e+04 -2.33442e+03 -1.48550e+05 5.78888e+02 -1.35649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49983e+04 -8.06504e+04 1.12936e+06 3.02791e+02 -1.74240e+02 Constr. rmsd 3.13507e-06 DD step 38179999 vol min/aver 0.329 load imb.: force 7.8% pme mesh/force 1.164 Step Time 38180000 76360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19110e+03 2.37486e+04 1.69628e+04 1.41598e+02 2.84774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38350e+04 -2.02920e+03 -1.48662e+05 5.77594e+02 -1.36057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53158e+04 -8.07410e+04 1.12911e+06 3.04539e+02 1.48137e+02 Constr. rmsd 3.25763e-06 DD step 38184999 vol min/aver 0.349 load imb.: force 14.2% pme mesh/force 1.123 Step Time 38185000 76370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48630e+03 2.38392e+04 1.66994e+04 1.63637e+02 2.81928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35515e+04 -2.07136e+03 -1.48815e+05 5.87639e+02 -1.35842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51627e+04 -8.06794e+04 1.12948e+06 3.03696e+02 -2.59837e+02 Constr. rmsd 3.20152e-06 DD step 38189999 vol min/aver 0.328 load imb.: force 5.9% pme mesh/force 1.234 Step Time 38190000 76380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28617e+03 2.39485e+04 1.68778e+04 1.90399e+02 2.73456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35115e+04 -2.28576e+03 -1.48659e+05 5.59240e+02 -1.35860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51252e+04 -8.07344e+04 1.12951e+06 3.03490e+02 -1.49561e+02 Constr. rmsd 3.32858e-06 DD step 38194999 vol min/aver 0.315 load imb.: force 4.4% pme mesh/force 1.226 Step Time 38195000 76390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39858e+03 2.39142e+04 1.67620e+04 1.32136e+02 2.69684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36614e+04 -1.85244e+03 -1.48906e+05 6.41736e+02 -1.35874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48485e+04 -8.10256e+04 1.12987e+06 3.01966e+02 -7.46712e+02 Constr. rmsd 3.12527e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38199999 vol min/aver 0.305! load imb.: force 23.1% pme mesh/force 1.019 Step Time 38200000 76400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33419e+03 2.41226e+04 1.69094e+04 1.51510e+02 2.80155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36826e+04 -1.91315e+03 -1.48887e+05 5.81755e+02 -1.35582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49754e+04 -8.06062e+04 1.12989e+06 3.02665e+02 3.40649e+01 Constr. rmsd 3.07522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38204999 vol min/aver 0.274! load imb.: force 13.1% pme mesh/force 1.140 Step Time 38205000 76410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38198e+03 2.40082e+04 1.68476e+04 1.67410e+02 2.76780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37233e+04 -2.29615e+03 -1.47872e+05 5.81785e+02 -1.35137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52312e+04 -7.99056e+04 1.12994e+06 3.04073e+02 6.17248e+01 Constr. rmsd 3.23898e-06 DD step 38209999 vol min/aver 0.302 load imb.: force 6.6% pme mesh/force 1.189 Step Time 38210000 76420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31568e+03 2.39231e+04 1.69512e+04 1.33965e+02 2.88851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32712e+04 -1.82863e+03 -1.48816e+05 6.13413e+02 -1.35090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50084e+04 -8.00819e+04 1.13004e+06 3.02847e+02 3.23759e+02 Constr. rmsd 3.23652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38214999 vol min/aver 0.293! load imb.: force 6.1% pme mesh/force 1.206 Step Time 38215000 76430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54182e+03 2.40338e+04 1.68423e+04 1.68851e+02 2.81938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31155e+04 -2.85347e+03 -1.48278e+05 5.73967e+02 -1.35267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50670e+04 -8.01998e+04 1.13039e+06 3.03169e+02 -4.74338e+02 Constr. rmsd 3.12923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38219999 vol min/aver 0.287! load imb.: force 6.7% pme mesh/force 1.202 Step Time 38220000 76440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24328e+03 2.40991e+04 1.67614e+04 1.49005e+02 2.85352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33934e+04 -2.07343e+03 -1.48320e+05 5.94475e+02 -1.35086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47409e+04 -8.03453e+04 1.13022e+06 3.01374e+02 1.08570e+02 Constr. rmsd 3.25236e-06 DD step 38224999 vol min/aver 0.301 load imb.: force 6.3% pme mesh/force 1.182 Step Time 38225000 76450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41919e+03 2.36632e+04 1.68005e+04 1.37741e+02 2.79007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35909e+04 -2.06472e+03 -1.48040e+05 5.53830e+02 -1.35331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47396e+04 -8.05915e+04 1.13060e+06 3.01367e+02 4.09753e+02 Constr. rmsd 3.08535e-06 DD step 38229999 vol min/aver 0.330 load imb.: force 6.7% pme mesh/force 1.184 Step Time 38230000 76460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29893e+03 2.39574e+04 1.68059e+04 1.53977e+02 2.76654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34918e+04 -2.26298e+03 -1.48855e+05 6.02692e+02 -1.36024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51307e+04 -8.08938e+04 1.13091e+06 3.03520e+02 1.47602e+02 Constr. rmsd 3.39069e-06 DD step 38234999 vol min/aver 0.322 load imb.: force 6.8% pme mesh/force 1.226 Step Time 38235000 76470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48483e+03 2.39702e+04 1.67374e+04 1.47610e+02 2.82880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31110e+04 -2.06205e+03 -1.49805e+05 5.96984e+02 -1.36212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45064e+04 -8.17057e+04 1.13108e+06 3.00083e+02 2.11182e+02 Constr. rmsd 3.11919e-06 DD step 38239999 vol min/aver 0.330 load imb.: force 9.5% pme mesh/force 1.231 Step Time 38240000 76480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25764e+03 2.38502e+04 1.68253e+04 1.80805e+02 2.77356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31458e+04 -2.55141e+03 -1.48708e+05 6.43940e+02 -1.35874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50728e+04 -8.08009e+04 1.13115e+06 3.03201e+02 1.82055e+02 Constr. rmsd 3.38559e-06 DD step 38244999 vol min/aver 0.421 load imb.: force 6.7% pme mesh/force 1.178 Step Time 38245000 76490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28951e+03 2.40161e+04 1.69479e+04 1.36941e+02 2.77582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32982e+04 -2.58916e+03 -1.48415e+05 6.21062e+02 -1.35515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54733e+04 -8.00416e+04 1.13142e+06 3.05406e+02 2.26114e+02 Constr. rmsd 3.20324e-06 DD step 38249999 vol min/aver 0.446 load imb.: force 5.8% pme mesh/force 1.231 Step Time 38250000 76500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47070e+03 2.44510e+04 1.69305e+04 1.71341e+02 2.83079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28719e+04 -2.19752e+03 -1.49359e+05 5.59313e+02 -1.35014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57376e+04 -7.92768e+04 1.13158e+06 3.06861e+02 -3.71632e+02 Constr. rmsd 3.12690e-06 DD step 38254999 vol min/aver 0.398 load imb.: force 13.6% pme mesh/force 1.178 Step Time 38255000 76510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49572e+03 2.45452e+04 1.68363e+04 1.81895e+02 2.86355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33376e+04 -2.31551e+03 -1.49076e+05 5.82520e+02 -1.35224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51026e+04 -8.01213e+04 1.13183e+06 3.03365e+02 -6.56262e+01 Constr. rmsd 3.05922e-06 DD step 38259999 vol min/aver 0.360 load imb.: force 6.2% pme mesh/force 1.220 Step Time 38260000 76520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46868e+03 2.40729e+04 1.68967e+04 1.96662e+02 2.84925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33459e+04 -2.95863e+03 -1.48317e+05 5.37709e+02 -1.35600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52517e+04 -8.03483e+04 1.13188e+06 3.04186e+02 1.50382e+02 Constr. rmsd 3.09902e-06 DD step 38264999 vol min/aver 0.361 load imb.: force 5.1% pme mesh/force 1.202 Step Time 38265000 76530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23735e+03 2.42461e+04 1.67572e+04 1.65380e+02 2.90541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31403e+04 -2.42308e+03 -1.47935e+05 5.52942e+02 -1.34634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56576e+04 -7.89768e+04 1.13198e+06 3.06421e+02 2.52371e+02 Constr. rmsd 3.38821e-06 DD step 38269999 vol min/aver 0.321 load imb.: force 5.1% pme mesh/force 1.231 Step Time 38270000 76540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25020e+03 2.37531e+04 1.67849e+04 1.72177e+02 2.91585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29579e+04 -1.96395e+03 -1.49988e+05 5.47185e+02 -1.36486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49683e+04 -8.15177e+04 1.13221e+06 3.02626e+02 9.57909e+01 Constr. rmsd 3.25114e-06 DD step 38274999 vol min/aver 0.330 load imb.: force 10.2% pme mesh/force 1.164 Step Time 38275000 76550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40551e+03 2.35066e+04 1.66904e+04 1.48645e+02 2.84815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33635e+04 -2.21631e+03 -1.48827e+05 5.89464e+02 -1.36218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43881e+04 -8.18303e+04 1.13233e+06 2.99432e+02 2.57024e+02 Constr. rmsd 3.11440e-06 DD step 38279999 vol min/aver 0.362 load imb.: force 7.8% pme mesh/force 1.188 Step Time 38280000 76560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41455e+03 2.37585e+04 1.64650e+04 1.81945e+02 2.77814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35320e+04 -9.97253e+02 -1.50480e+05 5.41635e+02 -1.36869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42044e+04 -8.26650e+04 1.13250e+06 2.98421e+02 2.41984e+02 Constr. rmsd 3.21006e-06 DD step 38284999 vol min/aver 0.340 load imb.: force 6.2% pme mesh/force 1.208 Step Time 38285000 76570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28706e+03 2.42302e+04 1.67281e+04 1.67177e+02 2.74580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30328e+04 -2.35377e+03 -1.49522e+05 5.35560e+02 -1.36214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56905e+04 -8.05239e+04 1.13281e+06 3.06602e+02 5.00211e+00 Constr. rmsd 3.33480e-06 DD step 38289999 vol min/aver 0.393 load imb.: force 6.8% pme mesh/force 1.195 Step Time 38290000 76580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37091e+03 2.38615e+04 1.68297e+04 1.83675e+02 2.84255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29783e+04 -2.72948e+03 -1.48685e+05 5.46131e+02 -1.35758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43004e+04 -8.14579e+04 1.13264e+06 2.98949e+02 -3.55650e+02 Constr. rmsd 3.12696e-06 DD step 38294999 vol min/aver 0.360 load imb.: force 7.5% pme mesh/force 1.222 Step Time 38295000 76590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33721e+03 2.39193e+04 1.68506e+04 1.87956e+02 2.82016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31572e+04 -2.36288e+03 -1.49077e+05 6.01266e+02 -1.35880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48753e+04 -8.10051e+04 1.13284e+06 3.02114e+02 -6.32809e+01 Constr. rmsd 3.04980e-06 DD step 38299999 vol min/aver 0.327 load imb.: force 5.7% pme mesh/force 1.180 Step Time 38300000 76600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32913e+03 2.40895e+04 1.68290e+04 1.63660e+02 2.70662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34054e+04 -2.46578e+03 -1.48817e+05 5.44025e+02 -1.36026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52711e+04 -8.07547e+04 1.13285e+06 3.04293e+02 -4.89392e+02 Constr. rmsd 3.19178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38304999 vol min/aver 0.290! load imb.: force 9.9% pme mesh/force 1.187 Step Time 38305000 76610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32701e+03 2.42178e+04 1.66891e+04 1.50052e+02 2.73661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32329e+04 -2.32552e+03 -1.48746e+05 5.81357e+02 -1.35602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51180e+04 -8.04841e+04 1.13320e+06 3.03450e+02 -2.26458e+02 Constr. rmsd 3.13271e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38309999 vol min/aver 0.275! load imb.: force 12.5% pme mesh/force 1.181 Step Time 38310000 76620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35629e+03 2.38956e+04 1.66632e+04 1.44295e+02 2.69082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32584e+04 -2.38763e+03 -1.49039e+05 5.38554e+02 -1.36397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45004e+04 -8.18964e+04 1.13343e+06 3.00050e+02 1.27695e+02 Constr. rmsd 3.00407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38314999 vol min/aver 0.283! load imb.: force 6.8% pme mesh/force 1.174 Step Time 38315000 76630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30462e+03 2.39502e+04 1.67777e+04 1.70659e+02 2.78943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31064e+04 -2.49843e+03 -1.48800e+05 5.70400e+02 -1.35842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51495e+04 -8.06928e+04 1.13334e+06 3.03624e+02 -9.32007e+01 Constr. rmsd 3.40772e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38319999 vol min/aver 0.279! load imb.: force 9.7% pme mesh/force 1.162 Step Time 38320000 76640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25605e+03 2.38895e+04 1.67435e+04 1.52863e+02 2.85367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34662e+04 -2.57744e+03 -1.48514e+05 5.66108e+02 -1.36095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49471e+04 -8.11484e+04 1.13389e+06 3.02509e+02 2.18797e+02 Constr. rmsd 3.24218e-06 DD step 38324999 vol min/aver 0.297 load imb.: force 6.8% pme mesh/force 1.188 Step Time 38325000 76650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58141e+03 2.42063e+04 1.66578e+04 1.55515e+02 2.90823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32609e+04 -2.38387e+03 -1.48637e+05 5.57914e+02 -1.35215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50211e+04 -8.01938e+04 1.13382e+06 3.02917e+02 -2.49977e+02 Constr. rmsd 3.09498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38329999 vol min/aver 0.313! load imb.: force 4.5% pme mesh/force 1.245 Step Time 38330000 76660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38355e+03 2.38027e+04 1.68238e+04 1.64081e+02 2.85972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32070e+04 -2.32486e+03 -1.49286e+05 5.56980e+02 -1.36227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44417e+04 -8.17853e+04 1.13397e+06 2.99727e+02 7.83575e+01 Constr. rmsd 3.13035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38334999 vol min/aver 0.297! load imb.: force 6.8% pme mesh/force 1.175 Step Time 38335000 76670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57167e+03 2.43907e+04 1.68258e+04 1.78634e+02 2.78796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35819e+04 -2.62414e+03 -1.47916e+05 5.94762e+02 -1.34773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57055e+04 -7.90675e+04 1.13420e+06 3.06685e+02 3.09642e+02 Constr. rmsd 3.24704e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38339999 vol min/aver 0.299! load imb.: force 6.0% pme mesh/force 1.209 Step Time 38340000 76680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39999e+03 2.45646e+04 1.68945e+04 1.64935e+02 2.90775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34061e+04 -2.20263e+03 -1.48924e+05 6.11501e+02 -1.34989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43454e+04 -8.06439e+04 1.13454e+06 2.99197e+02 7.26246e+02 Constr. rmsd 3.02508e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38344999 vol min/aver 0.298! load imb.: force 6.2% pme mesh/force 1.198 Step Time 38345000 76690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36285e+03 2.43452e+04 1.65911e+04 1.62364e+02 2.75888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31577e+04 -2.49863e+03 -1.48998e+05 6.03017e+02 -1.35831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49500e+04 -8.08812e+04 1.13448e+06 3.02525e+02 -2.64542e+02 Constr. rmsd 3.14577e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38349999 vol min/aver 0.282! load imb.: force 6.6% pme mesh/force 1.175 Step Time 38350000 76700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38535e+03 2.36550e+04 1.68831e+04 1.97810e+02 2.83549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31820e+04 -2.74048e+03 -1.48533e+05 5.57924e+02 -1.35941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56315e+04 -8.03096e+04 1.13451e+06 3.06277e+02 -1.77457e+02 Constr. rmsd 3.11711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38354999 vol min/aver 0.299! load imb.: force 7.0% pme mesh/force 1.208 Step Time 38355000 76710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57028e+03 2.40832e+04 1.68048e+04 1.78117e+02 2.78217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35482e+04 -2.24819e+03 -1.48701e+05 5.70366e+02 -1.35508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44504e+04 -8.10578e+04 1.13459e+06 2.99775e+02 -1.54789e+02 Constr. rmsd 3.07047e-06 DD step 38359999 vol min/aver 0.301 load imb.: force 6.2% pme mesh/force 1.207 Step Time 38360000 76720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39451e+03 2.38858e+04 1.68270e+04 1.98956e+02 2.86456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33092e+04 -2.65221e+03 -1.49099e+05 5.76627e+02 -1.36313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54570e+04 -8.08557e+04 1.13504e+06 3.05316e+02 7.16943e+01 Constr. rmsd 3.14935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38364999 vol min/aver 0.283! load imb.: force 15.3% pme mesh/force 1.173 Step Time 38365000 76730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19065e+03 2.40651e+04 1.68934e+04 1.81669e+02 2.75788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34660e+04 -2.53401e+03 -1.48089e+05 5.94276e+02 -1.35406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53317e+04 -8.00743e+04 1.13498e+06 3.04627e+02 -1.87690e+02 Constr. rmsd 3.18302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38369999 vol min/aver 0.303! load imb.: force 6.6% pme mesh/force 1.203 Step Time 38370000 76740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34657e+03 2.42783e+04 1.69177e+04 1.95069e+02 2.85303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33431e+04 -2.22424e+03 -1.48396e+05 5.81811e+02 -1.34791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57109e+04 -7.90798e+04 1.13514e+06 3.06714e+02 2.25396e+02 Constr. rmsd 3.40005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38374999 vol min/aver 0.286! load imb.: force 6.2% pme mesh/force 1.183 Step Time 38375000 76750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37960e+03 2.38366e+04 1.65656e+04 1.69135e+02 2.81920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.25201e+04 -1.67576e+03 -1.50067e+05 5.50099e+02 -1.35943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46507e+04 -8.12922e+04 1.13552e+06 3.00877e+02 4.91711e+02 Constr. rmsd 3.18404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38379999 vol min/aver 0.302! load imb.: force 7.1% pme mesh/force 1.228 Step Time 38380000 76760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20584e+03 2.41573e+04 1.66016e+04 2.04317e+02 2.83962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30111e+04 -2.35077e+03 -1.49255e+05 5.97002e+02 -1.36011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52738e+04 -8.07372e+04 1.13560e+06 3.04308e+02 3.48506e+02 Constr. rmsd 3.13270e-06 DD step 38384999 vol min/aver 0.322 load imb.: force 8.1% pme mesh/force 1.220 Step Time 38385000 76770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36146e+03 2.38257e+04 1.68670e+04 1.84383e+02 2.91028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31320e+04 -2.65569e+03 -1.49079e+05 5.52797e+02 -1.36165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50514e+04 -8.11140e+04 1.13576e+06 3.03083e+02 -1.63399e+02 Constr. rmsd 3.14610e-06 DD step 38389999 vol min/aver 0.303 load imb.: force 5.1% pme mesh/force 1.212 Step Time 38390000 76780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48978e+03 2.42673e+04 1.67102e+04 1.60439e+02 2.81963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33742e+04 -2.29328e+03 -1.48493e+05 5.52608e+02 -1.35160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57333e+04 -7.94272e+04 1.13562e+06 3.06837e+02 1.30198e+02 Constr. rmsd 3.11552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38394999 vol min/aver 0.285! load imb.: force 5.7% pme mesh/force 1.174 Step Time 38395000 76790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42901e+03 2.41786e+04 1.67470e+04 2.06167e+02 2.85302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31382e+04 -2.17861e+03 -1.49083e+05 5.47026e+02 -1.35439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56630e+04 -7.97764e+04 1.13588e+06 3.06450e+02 2.77935e+02 Constr. rmsd 3.10099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38399999 vol min/aver 0.286! load imb.: force 6.5% pme mesh/force 1.170 Step Time 38400000 76800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34264e+03 2.37623e+04 1.67212e+04 1.69262e+02 2.72748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34001e+04 -1.80480e+03 -1.49413e+05 5.58559e+02 -1.36337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49738e+04 -8.13630e+04 1.13602e+06 3.02656e+02 4.14256e+02 Constr. rmsd 3.17241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38404999 vol min/aver 0.293! load imb.: force 8.6% pme mesh/force 1.169 Step Time 38405000 76810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47796e+03 2.40773e+04 1.67737e+04 2.10891e+02 2.77387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34025e+04 -1.78499e+03 -1.48964e+05 5.60089e+02 -1.35277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52178e+04 -8.00596e+04 1.13627e+06 3.03999e+02 1.61051e+02 Constr. rmsd 3.18425e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38409999 vol min/aver 0.283! load imb.: force 6.4% pme mesh/force 1.198 Step Time 38410000 76820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42032e+03 2.37607e+04 1.67848e+04 1.54536e+02 2.73207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32245e+04 -2.03752e+03 -1.49433e+05 5.77923e+02 -1.36265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42955e+04 -8.19694e+04 1.13633e+06 2.98922e+02 -2.57908e+02 Constr. rmsd 3.07081e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38414999 vol min/aver 0.281! load imb.: force 5.1% pme mesh/force 1.201 Step Time 38415000 76830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40623e+03 2.36428e+04 1.68702e+04 1.53176e+02 2.76530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32206e+04 -2.79239e+03 -1.48946e+05 5.72964e+02 -1.36548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50739e+04 -8.14742e+04 1.13651e+06 3.03208e+02 -4.85929e+02 Constr. rmsd 3.19160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38419999 vol min/aver 0.280! load imb.: force 7.8% pme mesh/force 1.208 Step Time 38420000 76840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34728e+03 2.40133e+04 1.69393e+04 1.91863e+02 2.84292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32785e+04 -2.49598e+03 -1.48089e+05 6.29232e+02 -1.34900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50281e+04 -7.98715e+04 1.13671e+06 3.02955e+02 4.64319e+01 Constr. rmsd 3.26934e-06 DD step 38424999 vol min/aver 0.318 load imb.: force 4.7% pme mesh/force 1.182 Step Time 38425000 76850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50652e+03 2.37084e+04 1.68801e+04 1.68324e+02 2.84175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36663e+04 -2.21124e+03 -1.48826e+05 5.46755e+02 -1.36051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45409e+04 -8.15103e+04 1.13708e+06 3.00273e+02 -4.92377e+02 Constr. rmsd 3.09395e-06 DD step 38429999 vol min/aver 0.321 load imb.: force 5.3% pme mesh/force 1.194 Step Time 38430000 76860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22760e+03 2.40322e+04 1.67081e+04 1.48861e+02 2.78138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34031e+04 -2.80002e+03 -1.48855e+05 5.72512e+02 -1.36587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54684e+04 -8.11191e+04 1.13742e+06 3.05379e+02 1.69808e+02 Constr. rmsd 3.28127e-06 DD step 38434999 vol min/aver 0.310 load imb.: force 7.8% pme mesh/force 1.202 Step Time 38435000 76870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28847e+03 2.40366e+04 1.69056e+04 1.51674e+02 2.79614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31659e+04 -1.96643e+03 -1.49051e+05 5.59765e+02 -1.35446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48782e+04 -8.05674e+04 1.13716e+06 3.02130e+02 -1.88569e+02 Constr. rmsd 3.08735e-06 DD step 38439999 vol min/aver 0.299 load imb.: force 7.5% pme mesh/force 1.185 Step Time 38440000 76880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40542e+03 2.44035e+04 1.68236e+04 1.78291e+02 2.77335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39175e+04 -2.18577e+03 -1.48410e+05 5.57488e+02 -1.35372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49773e+04 -8.03943e+04 1.13728e+06 3.02675e+02 -3.02632e+01 Constr. rmsd 3.19533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38444999 vol min/aver 0.298! load imb.: force 7.3% pme mesh/force 1.240 Step Time 38445000 76890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55338e+03 2.42353e+04 1.68549e+04 1.61652e+02 2.75153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35762e+04 -2.49876e+03 -1.47334e+05 5.93669e+02 -1.34258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59307e+04 -7.83273e+04 1.13732e+06 3.07925e+02 2.69832e+02 Constr. rmsd 3.23092e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38449999 vol min/aver 0.285! load imb.: force 8.3% pme mesh/force 1.208 Step Time 38450000 76900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19448e+03 2.38219e+04 1.67398e+04 1.99851e+02 2.79409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35336e+04 -2.85354e+03 -1.48739e+05 5.68502e+02 -1.36808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48103e+04 -8.19976e+04 1.13782e+06 3.01756e+02 5.92247e+01 Constr. rmsd 3.00692e-06 DD step 38454999 vol min/aver 0.321 load imb.: force 8.4% pme mesh/force 1.251 Step Time 38455000 76910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42850e+03 2.40067e+04 1.69412e+04 1.95390e+02 2.80215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33932e+04 -1.80383e+03 -1.49346e+05 5.53098e+02 -1.35616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58413e+04 -7.97749e+04 1.13781e+06 3.07432e+02 2.42406e+02 Constr. rmsd 3.13442e-06 DD step 38459999 vol min/aver 0.302 load imb.: force 7.5% pme mesh/force 1.233 Step Time 38460000 76920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40525e+03 2.39438e+04 1.68423e+04 1.62845e+02 2.73571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32684e+04 -2.37091e+03 -1.49066e+05 5.66080e+02 -1.36049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47410e+04 -8.13082e+04 1.13799e+06 3.01375e+02 1.50971e+02 Constr. rmsd 3.36543e-06 DD step 38464999 vol min/aver 0.310 load imb.: force 5.9% pme mesh/force 1.231 Step Time 38465000 76930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56260e+03 2.37952e+04 1.68599e+04 1.67277e+02 2.81583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33892e+04 -2.02696e+03 -1.49083e+05 5.47198e+02 -1.35751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54111e+04 -8.03397e+04 1.13829e+06 3.05064e+02 2.88719e+02 Constr. rmsd 3.25111e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38469999 vol min/aver 0.278! load imb.: force 5.6% pme mesh/force 1.211 Step Time 38470000 76940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22916e+03 2.42998e+04 1.68462e+04 1.63584e+02 2.72867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33459e+04 -2.33977e+03 -1.48829e+05 5.89162e+02 -1.35658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48146e+04 -8.08437e+04 1.13833e+06 3.01780e+02 -1.41364e+02 Constr. rmsd 3.14024e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38474999 vol min/aver 0.286! load imb.: force 6.1% pme mesh/force 1.194 Step Time 38475000 76950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42051e+03 2.40894e+04 1.69086e+04 1.66321e+02 2.85832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34897e+04 -2.23321e+03 -1.48655e+05 5.71755e+02 -1.35363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51772e+04 -8.01861e+04 1.13850e+06 3.03776e+02 -1.04895e+02 Constr. rmsd 3.31074e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38479999 vol min/aver 0.288! load imb.: force 8.0% pme mesh/force 1.173 Step Time 38480000 76960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44077e+03 2.44211e+04 1.69565e+04 1.59408e+02 2.83742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37924e+04 -2.53384e+03 -1.47209e+05 6.34338e+02 -1.34086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56758e+04 -7.84098e+04 1.13847e+06 3.06521e+02 -2.62494e+01 Constr. rmsd 3.14826e-06 DD step 38484999 vol min/aver 0.291 load imb.: force 6.7% pme mesh/force 1.203 Step Time 38485000 76970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28639e+03 2.33966e+04 1.68888e+04 1.73148e+02 2.81083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34860e+04 -3.28741e+03 -1.47421e+05 6.04365e+02 -1.36034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43522e+04 -8.16821e+04 1.13852e+06 2.99234e+02 -3.94475e+02 Constr. rmsd 3.07122e-06 DD step 38489999 vol min/aver 0.303 load imb.: force 12.0% pme mesh/force 1.225 Step Time 38490000 76980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34104e+03 2.43904e+04 1.68610e+04 1.60582e+02 2.82132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38991e+04 -2.22662e+03 -1.47675e+05 5.47138e+02 -1.34680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48528e+04 -7.98267e+04 1.13878e+06 3.01990e+02 -7.90677e+01 Constr. rmsd 3.24731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38494999 vol min/aver 0.300! load imb.: force 12.3% pme mesh/force 1.171 Step Time 38495000 76990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52310e+03 2.42898e+04 1.69779e+04 1.75696e+02 2.77026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36337e+04 -2.87263e+03 -1.48429e+05 5.57275e+02 -1.35641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53312e+04 -8.03100e+04 1.13931e+06 3.04624e+02 -6.48475e+02 Constr. rmsd 3.27228e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38499999 vol min/aver 0.291! load imb.: force 6.1% pme mesh/force 1.222 Step Time 38500000 77000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34264e+03 2.42011e+04 1.66763e+04 1.77068e+02 2.74540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32109e+04 -2.82128e+03 -1.48303e+05 5.39752e+02 -1.35653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44488e+04 -8.12037e+04 1.13925e+06 2.99766e+02 -5.01463e+02 Constr. rmsd 3.13538e-06 DD step 38504999 vol min/aver 0.317 load imb.: force 5.1% pme mesh/force 1.238 Step Time 38505000 77010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32351e+03 2.41968e+04 1.67542e+04 1.55481e+02 2.77146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33787e+04 -2.34515e+03 -1.49141e+05 5.46417e+02 -1.36117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45188e+04 -8.15987e+04 1.13954e+06 3.00151e+02 -4.01515e+02 Constr. rmsd 3.14962e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38509999 vol min/aver 0.304! load imb.: force 7.5% pme mesh/force 1.217 Step Time 38510000 77020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57917e+03 2.44302e+04 1.69006e+04 1.50851e+02 2.81721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37599e+04 -2.43072e+03 -1.48474e+05 5.32452e+02 -1.35254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55061e+04 -7.97483e+04 1.13954e+06 3.05587e+02 -1.61119e+02 Constr. rmsd 3.32985e-06 DD step 38514999 vol min/aver 0.339 load imb.: force 5.9% pme mesh/force 1.206 Step Time 38515000 77030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23281e+03 2.42248e+04 1.67913e+04 1.58869e+02 2.81848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37761e+04 -2.62406e+03 -1.48128e+05 5.60083e+02 -1.35742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51796e+04 -8.05627e+04 1.13970e+06 3.03789e+02 -3.74547e+01 Constr. rmsd 3.20101e-06 DD step 38519999 vol min/aver 0.343 load imb.: force 5.0% pme mesh/force 1.192 Step Time 38520000 77040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32418e+03 2.39564e+04 1.66407e+04 1.74084e+02 2.74369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35094e+04 -1.89781e+03 -1.49452e+05 5.69411e+02 -1.36451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47731e+04 -8.16780e+04 1.13994e+06 3.01551e+02 2.52920e+02 Constr. rmsd 3.23499e-06 DD step 38524999 vol min/aver 0.338 load imb.: force 6.0% pme mesh/force 1.197 Step Time 38525000 77050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37164e+03 2.41811e+04 1.69312e+04 1.53925e+02 2.78992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33478e+04 -2.37147e+03 -1.49093e+05 5.77317e+02 -1.35807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48503e+04 -8.09564e+04 1.13994e+06 3.01977e+02 -2.95573e+01 Constr. rmsd 3.17245e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38529999 vol min/aver 0.400! load imb.: force 7.8% pme mesh/force 1.206 Step Time 38530000 77060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22515e+03 2.39361e+04 1.68055e+04 1.37091e+02 2.90149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34736e+04 -1.77967e+03 -1.48698e+05 6.09246e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44974e+04 -8.08391e+04 1.13994e+06 3.00034e+02 7.50189e+02 Constr. rmsd 3.26793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38534999 vol min/aver 0.311! load imb.: force 4.8% pme mesh/force 1.226 Step Time 38535000 77070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43639e+03 2.43032e+04 1.70080e+04 2.20363e+02 2.71232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34459e+04 -1.98204e+03 -1.48479e+05 5.52541e+02 -1.34674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57551e+04 -7.89189e+04 1.14000e+06 3.06957e+02 -3.15971e+02 Constr. rmsd 3.45236e-06 DD step 38539999 vol min/aver 0.329 load imb.: force 5.7% pme mesh/force 1.219 Step Time 38540000 77080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37441e+03 2.38064e+04 1.67949e+04 1.68376e+02 2.74584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36652e+04 -2.29328e+03 -1.49166e+05 5.52791e+02 -1.36682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53285e+04 -8.13534e+04 1.14033e+06 3.04609e+02 -3.14977e+02 Constr. rmsd 3.24784e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38544999 vol min/aver 0.285! load imb.: force 8.2% pme mesh/force 1.193 Step Time 38545000 77090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53673e+03 2.40412e+04 1.69093e+04 2.02078e+02 2.85046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34132e+04 -2.55141e+03 -1.48016e+05 5.73044e+02 -1.34868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51728e+04 -7.96953e+04 1.14047e+06 3.03752e+02 -1.99045e+02 Constr. rmsd 3.17723e-06 DD step 38549999 vol min/aver 0.297 load imb.: force 5.7% pme mesh/force 1.177 Step Time 38550000 77100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37409e+03 2.41714e+04 1.67402e+04 1.78146e+02 2.83808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35008e+04 -2.58453e+03 -1.48213e+05 5.86232e+02 -1.35410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51701e+04 -8.02398e+04 1.14088e+06 3.03737e+02 5.14131e+02 Constr. rmsd 3.11257e-06 DD step 38554999 vol min/aver 0.324 load imb.: force 7.9% pme mesh/force 1.189 Step Time 38555000 77110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43900e+03 2.38953e+04 1.68161e+04 1.78549e+02 2.70828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34198e+04 -1.84382e+03 -1.49912e+05 5.52279e+02 -1.36586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47102e+04 -8.18753e+04 1.14107e+06 3.01205e+02 -4.17209e+02 Constr. rmsd 3.09863e-06 DD step 38559999 vol min/aver 0.320 load imb.: force 5.8% pme mesh/force 1.205 Step Time 38560000 77120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18447e+03 2.39983e+04 1.68798e+04 2.18819e+02 2.87866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37512e+04 -1.65996e+03 -1.49428e+05 5.89487e+02 -1.36090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56912e+04 -8.03988e+04 1.14095e+06 3.06606e+02 3.54386e+02 Constr. rmsd 3.18322e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38564999 vol min/aver 0.293! load imb.: force 7.2% pme mesh/force 1.210 Step Time 38565000 77130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25214e+03 2.43937e+04 1.67144e+04 1.60628e+02 2.81006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34480e+04 -2.40227e+03 -1.48261e+05 5.97669e+02 -1.35183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46217e+04 -8.05611e+04 1.14140e+06 3.00718e+02 4.88409e+02 Constr. rmsd 3.05549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38569999 vol min/aver 0.286! load imb.: force 6.8% pme mesh/force 1.229 Step Time 38570000 77140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47053e+03 2.41718e+04 1.68241e+04 1.29292e+02 2.85643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32123e+04 -2.09230e+03 -1.49121e+05 5.89322e+02 -1.35384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58837e+04 -7.95000e+04 1.14149e+06 3.07666e+02 1.96470e+01 Constr. rmsd 3.13092e-06 DD step 38574999 vol min/aver 0.320 load imb.: force 6.7% pme mesh/force 1.231 Step Time 38575000 77150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48629e+03 2.40267e+04 1.67604e+04 1.79994e+02 2.84840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34990e+04 -1.91709e+03 -1.49336e+05 5.89424e+02 -1.35861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45955e+04 -8.12654e+04 1.14172e+06 3.00574e+02 1.28278e+01 Constr. rmsd 3.17161e-06 DD step 38579999 vol min/aver 0.366 load imb.: force 7.6% pme mesh/force 1.201 Step Time 38580000 77160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42289e+03 2.40924e+04 1.67812e+04 1.45446e+02 2.66401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32930e+04 -2.34620e+03 -1.48311e+05 5.63328e+02 -1.35281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55711e+04 -7.97103e+04 1.14180e+06 3.05944e+02 2.06152e+02 Constr. rmsd 3.14268e-06 DD step 38584999 vol min/aver 0.459 load imb.: force 15.7% pme mesh/force 1.180 Step Time 38585000 77170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43489e+03 2.41133e+04 1.68837e+04 1.76070e+02 2.84366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34626e+04 -2.57727e+03 -1.48050e+05 5.90752e+02 -1.35047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55049e+04 -7.95422e+04 1.14187e+06 3.05580e+02 6.20382e+02 Constr. rmsd 3.22181e-06 DD step 38589999 vol min/aver 0.362 load imb.: force 6.2% pme mesh/force 1.205 Step Time 38590000 77180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39642e+03 2.40072e+04 1.69433e+04 1.51856e+02 2.74595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38172e+04 -2.31357e+03 -1.48977e+05 6.05012e+02 -1.36258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47488e+04 -8.15088e+04 1.14192e+06 3.01418e+02 -2.14465e+02 Constr. rmsd 3.06760e-06 DD step 38594999 vol min/aver 0.394 load imb.: force 7.8% pme mesh/force 1.195 Step Time 38595000 77190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51546e+03 2.38640e+04 1.68100e+04 1.38684e+02 2.84265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36093e+04 -2.05511e+03 -1.48764e+05 5.49227e+02 -1.35708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48035e+04 -8.09047e+04 1.14216e+06 3.01719e+02 9.84190e+01 Constr. rmsd 3.12056e-06 DD step 38599999 vol min/aver 0.377 load imb.: force 6.1% pme mesh/force 1.212 Step Time 38600000 77200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29752e+03 2.41131e+04 1.67508e+04 1.54419e+02 2.77956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36347e+04 -2.30253e+03 -1.48827e+05 5.56530e+02 -1.36113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45193e+04 -8.15933e+04 1.14236e+06 3.00154e+02 6.43820e+01 Constr. rmsd 3.01618e-06 DD step 38604999 vol min/aver 0.334 load imb.: force 7.5% pme mesh/force 1.185 Step Time 38605000 77210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30427e+03 2.42181e+04 1.68123e+04 1.61932e+02 2.83175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34511e+04 -2.45635e+03 -1.48690e+05 5.53364e+02 -1.35715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45293e+04 -8.11859e+04 1.14260e+06 3.00209e+02 3.61231e+02 Constr. rmsd 3.06334e-06 DD step 38609999 vol min/aver 0.311 load imb.: force 9.1% pme mesh/force 1.205 Step Time 38610000 77220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26973e+03 2.38875e+04 1.67160e+04 1.88718e+02 2.74296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36218e+04 -2.64565e+03 -1.48792e+05 5.77678e+02 -1.36677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47881e+04 -8.18889e+04 1.14267e+06 3.01634e+02 -3.96239e+02 Constr. rmsd 3.43138e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38614999 vol min/aver 0.313! load imb.: force 6.5% pme mesh/force 1.200 Step Time 38615000 77230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37531e+03 2.39167e+04 1.68334e+04 1.68164e+02 2.81860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36486e+04 -2.15525e+03 -1.48744e+05 5.37831e+02 -1.35897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53197e+04 -8.05776e+04 1.14283e+06 3.04561e+02 1.14153e+02 Constr. rmsd 3.15403e-06 DD step 38619999 vol min/aver 0.319 load imb.: force 6.0% pme mesh/force 1.225 Step Time 38620000 77240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33346e+03 2.39497e+04 1.68419e+04 1.68439e+02 2.86234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35130e+04 -2.33531e+03 -1.48808e+05 5.84839e+02 -1.35915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48868e+04 -8.10285e+04 1.14283e+06 3.02177e+02 -2.66948e+02 Constr. rmsd 3.22173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38624999 vol min/aver 0.363! load imb.: force 9.4% pme mesh/force 1.197 Step Time 38625000 77250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33152e+03 2.37784e+04 1.69101e+04 1.55834e+02 2.77181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37189e+04 -2.56350e+03 -1.48797e+05 5.63852e+02 -1.36568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49307e+04 -8.16369e+04 1.14310e+06 3.02419e+02 -1.79155e+02 Constr. rmsd 3.13594e-06 DD step 38629999 vol min/aver 0.352 load imb.: force 7.2% pme mesh/force 1.250 Step Time 38630000 77260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18443e+03 2.41509e+04 1.68133e+04 1.87787e+02 2.77417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32625e+04 -2.61145e+03 -1.48860e+05 5.67304e+02 -1.36056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50358e+04 -8.10198e+04 1.14333e+06 3.02997e+02 -1.81242e+02 Constr. rmsd 3.22612e-06 DD step 38634999 vol min/aver 0.339 load imb.: force 7.2% pme mesh/force 1.213 Step Time 38635000 77270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63522e+03 2.39865e+04 1.65190e+04 2.06416e+02 2.81962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33521e+04 -2.03769e+03 -1.48446e+05 6.19658e+02 -1.35050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50019e+04 -8.00478e+04 1.14359e+06 3.02811e+02 3.92186e+02 Constr. rmsd 3.10095e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38639999 vol min/aver 0.300! load imb.: force 14.4% pme mesh/force 1.195 Step Time 38640000 77280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44489e+03 2.40450e+04 1.68095e+04 1.92886e+02 2.78196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32184e+04 -3.30343e+03 -1.47661e+05 5.47685e+02 -1.35361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57062e+04 -7.96548e+04 1.14372e+06 3.06689e+02 -1.39593e+02 Constr. rmsd 3.16331e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38644999 vol min/aver 0.311! load imb.: force 5.1% pme mesh/force 1.209 Step Time 38645000 77290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39803e+03 2.36938e+04 1.66531e+04 1.65640e+02 2.83024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35372e+04 -2.94096e+03 -1.48248e+05 5.52917e+02 -1.36432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53111e+04 -8.11210e+04 1.14389e+06 3.04513e+02 7.81984e+01 Constr. rmsd 3.23580e-06 DD step 38649999 vol min/aver 0.316 load imb.: force 6.0% pme mesh/force 1.173 Step Time 38650000 77300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51323e+03 2.38965e+04 1.65610e+04 1.86716e+02 2.86706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33599e+04 -2.13054e+03 -1.48359e+05 5.80268e+02 -1.35245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49576e+04 -8.02869e+04 1.14403e+06 3.02567e+02 3.52004e+02 Constr. rmsd 3.36306e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38654999 vol min/aver 0.329! load imb.: force 10.1% pme mesh/force 1.121 Step Time 38655000 77310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59408e+03 2.40063e+04 1.68348e+04 1.86583e+02 2.87058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36789e+04 -2.51823e+03 -1.47763e+05 5.84128e+02 -1.34883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50747e+04 -7.98086e+04 1.14401e+06 3.03212e+02 3.14905e+02 Constr. rmsd 3.30353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38659999 vol min/aver 0.294! load imb.: force 4.4% pme mesh/force 1.176 Step Time 38660000 77320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46012e+03 2.39087e+04 1.69659e+04 1.69214e+02 2.85263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33316e+04 -2.49270e+03 -1.48097e+05 5.82150e+02 -1.34983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50656e+04 -7.99171e+04 1.14422e+06 3.03162e+02 -2.31077e+02 Constr. rmsd 3.17939e-06 DD step 38664999 vol min/aver 0.314 load imb.: force 8.1% pme mesh/force 1.232 Step Time 38665000 77330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41507e+03 2.38383e+04 1.69866e+04 2.06147e+02 2.86638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33960e+04 -2.48018e+03 -1.47994e+05 5.68236e+02 -1.34989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54024e+04 -7.95866e+04 1.14434e+06 3.05016e+02 -4.09821e+01 Constr. rmsd 3.18999e-06 DD step 38669999 vol min/aver 0.314 load imb.: force 8.4% pme mesh/force 1.212 Step Time 38670000 77340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54787e+03 2.36562e+04 1.67936e+04 1.75219e+02 2.91984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34678e+04 -2.42837e+03 -1.47639e+05 5.75569e+02 -1.34867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48160e+04 -8.00513e+04 1.14426e+06 3.01787e+02 3.46830e+02 Constr. rmsd 3.38139e-06 DD step 38674999 vol min/aver 0.332 load imb.: force 7.4% pme mesh/force 1.196 Step Time 38675000 77350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.10353e+03 2.35444e+04 1.67340e+04 1.75696e+02 2.85152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35078e+04 -2.37871e+03 -1.48567e+05 5.47197e+02 -1.36497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44641e+04 -8.20332e+04 1.14466e+06 2.99850e+02 -1.17065e+01 Constr. rmsd 3.13789e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38679999 vol min/aver 0.295! load imb.: force 7.4% pme mesh/force 1.177 Step Time 38680000 77360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28842e+03 2.42406e+04 1.69351e+04 1.86313e+02 2.80069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33562e+04 -2.15818e+03 -1.48491e+05 5.67091e+02 -1.34987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55905e+04 -7.93962e+04 1.14496e+06 3.06052e+02 1.95908e+02 Constr. rmsd 3.14394e-06 DD step 38684999 vol min/aver 0.328 load imb.: force 4.9% pme mesh/force 1.216 Step Time 38685000 77370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42860e+03 2.40675e+04 1.67293e+04 1.51633e+02 2.94912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33654e+04 -2.83825e+03 -1.48113e+05 5.71496e+02 -1.35419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55165e+04 -7.99022e+04 1.14501e+06 3.05644e+02 1.40395e+02 Constr. rmsd 3.16335e-06 DD step 38689999 vol min/aver 0.321 load imb.: force 7.2% pme mesh/force 1.173 Step Time 38690000 77380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39240e+03 2.36766e+04 1.66917e+04 1.36163e+02 2.79870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30759e+04 -1.52900e+03 -1.49886e+05 5.60831e+02 -1.36234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56253e+04 -8.06088e+04 1.14523e+06 3.06243e+02 3.10921e+02 Constr. rmsd 3.24788e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38694999 vol min/aver 0.292! load imb.: force 11.4% pme mesh/force 1.218 Step Time 38695000 77390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51475e+03 2.40742e+04 1.69692e+04 1.80074e+02 2.79854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29337e+04 -2.62508e+03 -1.48424e+05 5.64246e+02 -1.34882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49593e+04 -7.99225e+04 1.14561e+06 3.02576e+02 -5.74792e+02 Constr. rmsd 3.09205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38699999 vol min/aver 0.294! load imb.: force 9.1% pme mesh/force 1.143 Step Time 38700000 77400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29200e+03 2.41285e+04 1.66593e+04 1.83016e+02 2.86361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30435e+04 -2.20034e+03 -1.48901e+05 5.67066e+02 -1.35451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49853e+04 -8.04658e+04 1.14553e+06 3.02720e+02 1.36045e+02 Constr. rmsd 3.21407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38704999 vol min/aver 0.299! load imb.: force 8.1% pme mesh/force 1.214 Step Time 38705000 77410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50858e+03 2.36247e+04 1.69264e+04 1.65820e+02 2.90787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32829e+04 -2.25107e+03 -1.48341e+05 5.96688e+02 -1.35144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52479e+04 -7.98966e+04 1.14564e+06 3.04165e+02 3.47296e+02 Constr. rmsd 3.28136e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38709999 vol min/aver 0.315! load imb.: force 5.0% pme mesh/force 1.239 Step Time 38710000 77420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42448e+03 2.37780e+04 1.67172e+04 1.86824e+02 2.69342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32622e+04 -2.47961e+03 -1.48933e+05 5.65551e+02 -1.36310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46058e+04 -8.17037e+04 1.14582e+06 3.00630e+02 -4.93011e+02 Constr. rmsd 3.19302e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38714999 vol min/aver 0.303! load imb.: force 6.7% pme mesh/force 1.239 Step Time 38715000 77430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41637e+03 2.37812e+04 1.66964e+04 1.59107e+02 2.83940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29570e+04 -2.43566e+03 -1.49383e+05 5.88885e+02 -1.36294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48578e+04 -8.14364e+04 1.14618e+06 3.02018e+02 -1.50568e+02 Constr. rmsd 3.18195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38719999 vol min/aver 0.310! load imb.: force 6.7% pme mesh/force 1.220 Step Time 38720000 77440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42249e+03 2.36381e+04 1.66370e+04 1.63469e+02 2.87301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31737e+04 -2.97555e+03 -1.47749e+05 5.77283e+02 -1.35587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48650e+04 -8.07215e+04 1.14616e+06 3.02057e+02 -3.80989e+02 Constr. rmsd 3.11065e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38724999 vol min/aver 0.312! load imb.: force 6.4% pme mesh/force 1.255 Step Time 38725000 77450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39896e+03 2.39904e+04 1.69205e+04 1.72859e+02 2.82611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30372e+04 -2.34924e+03 -1.48507e+05 5.94530e+02 -1.34990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52180e+04 -7.97719e+04 1.14637e+06 3.04001e+02 8.28266e+01 Constr. rmsd 3.12565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38729999 vol min/aver 0.292! load imb.: force 5.7% pme mesh/force 1.202 Step Time 38730000 77460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36656e+03 2.41134e+04 1.68225e+04 1.82726e+02 2.78981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33737e+04 -1.57304e+03 -1.49278e+05 5.94826e+02 -1.35355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43556e+04 -8.09993e+04 1.14636e+06 2.99253e+02 -2.45683e+01 Constr. rmsd 3.21536e-06 DD step 38734999 vol min/aver 0.338 load imb.: force 4.2% pme mesh/force 1.213 Step Time 38735000 77470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21375e+03 2.41277e+04 1.68792e+04 1.44519e+02 2.72674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32407e+04 -2.82645e+03 -1.48057e+05 6.14842e+02 -1.35418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52970e+04 -8.01207e+04 1.14666e+06 3.04436e+02 -8.38487e+02 Constr. rmsd 3.15500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38739999 vol min/aver 0.320! load imb.: force 6.5% pme mesh/force 1.242 Step Time 38740000 77480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17023e+03 2.38095e+04 1.68113e+04 1.57470e+02 2.83811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28774e+04 -2.00800e+03 -1.49343e+05 5.75627e+02 -1.35866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48982e+04 -8.09681e+04 1.14688e+06 3.02240e+02 3.43525e+02 Constr. rmsd 3.16450e-06 DD step 38744999 vol min/aver 0.344 load imb.: force 8.5% pme mesh/force 1.221 Step Time 38745000 77490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25110e+03 2.41548e+04 1.69027e+04 1.74240e+02 2.81669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31610e+04 -2.16090e+03 -1.48765e+05 5.83690e+02 -1.35204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47171e+04 -8.04865e+04 1.14689e+06 3.01243e+02 2.09784e+02 Constr. rmsd 3.27689e-06 DD step 38749999 vol min/aver 0.389 load imb.: force 6.2% pme mesh/force 1.207 Step Time 38750000 77500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37586e+03 2.41223e+04 1.68043e+04 1.61174e+02 2.76471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29880e+04 -2.94434e+03 -1.48346e+05 5.83429e+02 -1.35467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52219e+04 -8.02453e+04 1.14705e+06 3.04022e+02 -3.61267e+02 Constr. rmsd 3.27042e-06 DD step 38754999 vol min/aver 0.401 load imb.: force 9.2% pme mesh/force 1.228 Step Time 38755000 77510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30363e+03 2.39814e+04 1.68577e+04 1.45156e+02 2.92929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29514e+04 -2.30664e+03 -1.48398e+05 5.79632e+02 -1.34859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51213e+04 -7.97375e+04 1.14717e+06 3.03468e+02 1.66817e+02 Constr. rmsd 3.14914e-06 DD step 38759999 vol min/aver 0.356 load imb.: force 7.2% pme mesh/force 1.138 Step Time 38760000 77520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45033e+03 2.38999e+04 1.67995e+04 1.76077e+02 2.83136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31984e+04 -2.62795e+03 -1.49083e+05 5.30225e+02 -1.36222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51233e+04 -8.10985e+04 1.14755e+06 3.03479e+02 -3.50297e+02 Constr. rmsd 3.23572e-06 DD step 38764999 vol min/aver 0.336 load imb.: force 7.2% pme mesh/force 1.163 Step Time 38765000 77530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26947e+03 2.40464e+04 1.69169e+04 1.84846e+02 2.76593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37587e+04 -2.47764e+03 -1.47973e+05 6.15231e+02 -1.35410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55426e+04 -7.98675e+04 1.14781e+06 3.05788e+02 -3.73789e+02 Constr. rmsd 3.27062e-06 DD step 38769999 vol min/aver 0.323 load imb.: force 5.5% pme mesh/force 1.188 Step Time 38770000 77540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45432e+03 2.43417e+04 1.68131e+04 1.81653e+02 2.69753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37196e+04 -1.82035e+03 -1.48206e+05 5.85626e+02 -1.34672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47845e+04 -7.98873e+04 1.14757e+06 3.01614e+02 -1.43096e+02 Constr. rmsd 3.03492e-06 DD step 38774999 vol min/aver 0.426 load imb.: force 5.6% pme mesh/force 1.248 Step Time 38775000 77550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39674e+03 2.38752e+04 1.67023e+04 1.71184e+02 2.79373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35164e+04 -1.17197e+03 -1.49700e+05 5.83131e+02 -1.35866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41772e+04 -8.16885e+04 1.14791e+06 2.98271e+02 2.96361e+02 Constr. rmsd 3.10411e-06 DD step 38779999 vol min/aver 0.360 load imb.: force 9.0% pme mesh/force 1.159 Step Time 38780000 77560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45654e+03 2.43861e+04 1.66483e+04 1.82504e+02 2.74251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33723e+04 -2.18995e+03 -1.48779e+05 5.54791e+02 -1.35371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57089e+04 -7.96620e+04 1.14814e+06 3.06703e+02 1.94827e+02 Constr. rmsd 3.30236e-06 DD step 38784999 vol min/aver 0.466 load imb.: force 7.8% pme mesh/force 1.183 Step Time 38785000 77570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55493e+03 2.39929e+04 1.67972e+04 1.35721e+02 2.87700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35448e+04 -1.70228e+03 -1.49441e+05 5.43910e+02 -1.35787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44293e+04 -8.13575e+04 1.14827e+06 2.99658e+02 -1.82537e+02 Constr. rmsd 3.16442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38789999 vol min/aver 0.439! load imb.: force 8.0% pme mesh/force 1.222 Step Time 38790000 77580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43955e+03 2.42709e+04 1.67185e+04 2.00739e+02 2.73792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34955e+04 -2.32859e+03 -1.48495e+05 5.79219e+02 -1.35372e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55090e+04 -7.98633e+04 1.14846e+06 3.05603e+02 1.68981e+02 Constr. rmsd 3.19183e-06 DD step 38794999 vol min/aver 0.514 load imb.: force 7.5% pme mesh/force 1.258 Step Time 38795000 77590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45920e+03 2.43044e+04 1.66642e+04 1.66208e+02 2.81565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34444e+04 -2.37570e+03 -1.47744e+05 5.60887e+02 -1.34593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55799e+04 -7.90136e+04 1.14838e+06 3.05993e+02 -3.09956e+02 Constr. rmsd 3.17464e-06 DD step 38799999 vol min/aver 0.372 load imb.: force 5.6% pme mesh/force 1.166 Step Time 38800000 77600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38758e+03 2.41270e+04 1.69089e+04 1.71025e+02 2.78532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36245e+04 -2.05873e+03 -1.48267e+05 5.71506e+02 -1.34999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54123e+04 -7.95865e+04 1.14868e+06 3.05070e+02 -3.29162e+02 Constr. rmsd 3.23390e-06 DD step 38804999 vol min/aver 0.359 load imb.: force 12.0% pme mesh/force 1.202 Step Time 38805000 77610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55871e+03 2.38837e+04 1.68746e+04 1.89817e+02 2.90700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33813e+04 -2.17358e+03 -1.48817e+05 5.43398e+02 -1.35414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52479e+04 -8.01664e+04 1.14883e+06 3.04165e+02 -3.96395e+02 Constr. rmsd 3.13396e-06 DD step 38809999 vol min/aver 0.422 load imb.: force 6.6% pme mesh/force 1.230 Step Time 38810000 77620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44418e+03 2.37837e+04 1.68429e+04 1.79632e+02 2.85882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31831e+04 -2.70221e+03 -1.48882e+05 5.70676e+02 -1.36087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47483e+04 -8.13392e+04 1.14920e+06 3.01415e+02 -2.15082e+02 Constr. rmsd 3.20853e-06 DD step 38814999 vol min/aver 0.323 load imb.: force 6.8% pme mesh/force 1.232 Step Time 38815000 77630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22446e+03 2.39233e+04 1.67386e+04 1.67602e+02 2.84589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32857e+04 -2.52154e+03 -1.48818e+05 5.81217e+02 -1.36145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52421e+04 -8.09024e+04 1.14911e+06 3.04133e+02 -2.62494e+02 Constr. rmsd 3.39499e-06 DD step 38819999 vol min/aver 0.340 load imb.: force 10.7% pme mesh/force 1.172 Step Time 38820000 77640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26012e+03 2.38559e+04 1.68017e+04 1.94037e+02 2.81250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31457e+04 -1.70910e+03 -1.49596e+05 5.92988e+02 -1.35933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44995e+04 -8.14336e+04 1.14924e+06 3.00045e+02 1.75298e+02 Constr. rmsd 3.22619e-06 DD step 38824999 vol min/aver 0.417 load imb.: force 4.9% pme mesh/force 1.237 Step Time 38825000 77650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35022e+03 2.39050e+04 1.68906e+04 1.45985e+02 2.88027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32492e+04 -2.35101e+03 -1.48214e+05 5.98014e+02 -1.35044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55349e+04 -7.95095e+04 1.14931e+06 3.05745e+02 7.11379e+01 Constr. rmsd 3.21633e-06 DD step 38829999 vol min/aver 0.384 load imb.: force 10.0% pme mesh/force 1.178 Step Time 38830000 77660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37266e+03 2.41372e+04 1.66932e+04 1.62902e+02 2.83968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30742e+04 -2.82562e+03 -1.48286e+05 5.85307e+02 -1.35395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51932e+04 -8.02014e+04 1.14965e+06 3.03864e+02 7.25043e+01 Constr. rmsd 3.31967e-06 DD step 38834999 vol min/aver 0.353 load imb.: force 6.7% pme mesh/force 1.247 Step Time 38835000 77670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26476e+03 2.38766e+04 1.69824e+04 1.99351e+02 2.77104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31116e+04 -2.26385e+03 -1.49296e+05 5.83982e+02 -1.35994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47018e+04 -8.12918e+04 1.14972e+06 3.01159e+02 -1.10986e+02 Constr. rmsd 3.17983e-06 DD step 38839999 vol min/aver 0.311 load imb.: force 6.9% pme mesh/force 1.248 Step Time 38840000 77680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46517e+03 2.43782e+04 1.67943e+04 1.45395e+02 2.83647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30652e+04 -2.57296e+03 -1.48250e+05 5.50882e+02 -1.34718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50837e+04 -7.96344e+04 1.14991e+06 3.03261e+02 -2.32406e+02 Constr. rmsd 3.22748e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38844999 vol min/aver 0.304! load imb.: force 8.5% pme mesh/force 1.248 Step Time 38845000 77690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33846e+03 2.39835e+04 1.69047e+04 1.57035e+02 2.83601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30517e+04 -1.92254e+03 -1.49210e+05 5.74662e+02 -1.35390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55638e+04 -7.98260e+04 1.15004e+06 3.05904e+02 1.39419e+02 Constr. rmsd 3.43921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38849999 vol min/aver 0.291! load imb.: force 8.6% pme mesh/force 1.229 Step Time 38850000 77700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26865e+03 2.43201e+04 1.69396e+04 1.57846e+02 2.88813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30677e+04 -2.03985e+03 -1.49234e+05 5.78048e+02 -1.35189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46862e+04 -8.05027e+04 1.15026e+06 3.01073e+02 8.04397e+02 Constr. rmsd 3.04760e-06 DD step 38854999 vol min/aver 0.307 load imb.: force 6.0% pme mesh/force 1.186 Step Time 38855000 77710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48005e+03 2.42215e+04 1.68142e+04 1.87598e+02 2.77683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35129e+04 -2.00298e+03 -1.48706e+05 5.88638e+02 -1.35153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53208e+04 -7.98319e+04 1.15044e+06 3.04567e+02 -7.27651e+01 Constr. rmsd 3.27743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38859999 vol min/aver 0.289! load imb.: force 8.1% pme mesh/force 1.221 Step Time 38860000 77720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37915e+03 2.40015e+04 1.68997e+04 1.52552e+02 2.77808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32134e+04 -2.42505e+03 -1.48339e+05 5.66759e+02 -1.35200e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52946e+04 -7.99052e+04 1.15045e+06 3.04423e+02 2.86614e+01 Constr. rmsd 3.28441e-06 DD step 38864999 vol min/aver 0.304 load imb.: force 7.8% pme mesh/force 1.225 Step Time 38865000 77730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45035e+03 2.38990e+04 1.68849e+04 1.91273e+02 2.82488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31815e+04 -2.39573e+03 -1.48473e+05 5.92831e+02 -1.35207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50737e+04 -8.01332e+04 1.15077e+06 3.03206e+02 1.16469e+02 Constr. rmsd 3.27906e-06 DD step 38869999 vol min/aver 0.324 load imb.: force 8.7% pme mesh/force 1.194 Step Time 38870000 77740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50916e+03 2.41841e+04 1.67513e+04 1.59703e+02 2.80658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27850e+04 -1.72691e+03 -1.49978e+05 6.10494e+02 -1.35469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55553e+04 -7.99137e+04 1.15100e+06 3.05857e+02 9.17766e+01 Constr. rmsd 3.17754e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38874999 vol min/aver 0.313! load imb.: force 7.0% pme mesh/force 1.205 Step Time 38875000 77750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36839e+03 2.39319e+04 1.67951e+04 1.66371e+02 2.82441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27697e+04 -1.96310e+03 -1.49367e+05 5.76755e+02 -1.35437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56533e+04 -7.97838e+04 1.15082e+06 3.06397e+02 2.20820e+02 Constr. rmsd 3.40000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38879999 vol min/aver 0.288! load imb.: force 6.3% pme mesh/force 1.190 Step Time 38880000 77760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33552e+03 2.44157e+04 1.66539e+04 1.78391e+02 2.70294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31847e+04 -1.78654e+03 -1.49598e+05 5.94793e+02 -1.35688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51638e+04 -8.05243e+04 1.15110e+06 3.03702e+02 1.31583e+02 Constr. rmsd 3.21453e-06 DD step 38884999 vol min/aver 0.317 load imb.: force 5.0% pme mesh/force 1.207 Step Time 38885000 77770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50721e+03 2.40624e+04 1.66929e+04 1.67898e+02 2.79212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28917e+04 -1.94031e+03 -1.49299e+05 5.95358e+02 -1.35313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48155e+04 -8.04980e+04 1.15130e+06 3.01785e+02 2.94435e+02 Constr. rmsd 3.16735e-06 DD step 38889999 vol min/aver 0.314 load imb.: force 8.5% pme mesh/force 1.212 Step Time 38890000 77780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37601e+03 2.41268e+04 1.67587e+04 1.37820e+02 2.82007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34708e+04 -2.14044e+03 -1.47817e+05 5.59242e+02 -1.34650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50497e+04 -7.95998e+04 1.15130e+06 3.03074e+02 6.95470e+02 Constr. rmsd 3.25879e-06 DD step 38894999 vol min/aver 0.301 load imb.: force 7.0% pme mesh/force 1.221 Step Time 38895000 77790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37151e+03 2.38925e+04 1.69934e+04 1.79793e+02 2.81230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32994e+04 -1.75426e+03 -1.48966e+05 5.89457e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53337e+04 -7.98468e+04 1.15148e+06 3.04638e+02 1.86996e+02 Constr. rmsd 3.14597e-06 DD step 38899999 vol min/aver 0.312 load imb.: force 8.4% pme mesh/force 1.169 Step Time 38900000 77800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46494e+03 2.39123e+04 1.67061e+04 1.95181e+02 2.76716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32893e+04 -2.75208e+03 -1.47665e+05 5.58753e+02 -1.35102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52002e+04 -7.99019e+04 1.15180e+06 3.03903e+02 -3.47130e+01 Constr. rmsd 3.34943e-06 DD step 38904999 vol min/aver 0.291 load imb.: force 6.2% pme mesh/force 1.197 Step Time 38905000 77810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38897e+03 2.42934e+04 1.65440e+04 2.24351e+02 2.77738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34412e+04 -1.25263e+03 -1.49608e+05 5.74416e+02 -1.35500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48026e+04 -8.06970e+04 1.15191e+06 3.01714e+02 3.43499e+02 Constr. rmsd 3.03012e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38909999 vol min/aver 0.286! load imb.: force 11.2% pme mesh/force 1.201 Step Time 38910000 77820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27504e+03 2.43715e+04 1.67821e+04 1.72645e+02 2.84749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34836e+04 -2.69305e+03 -1.47601e+05 5.78316e+02 -1.34750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47839e+04 -7.99665e+04 1.15196e+06 3.01611e+02 -1.26467e+02 Constr. rmsd 3.15924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38914999 vol min/aver 0.289! load imb.: force 8.8% pme mesh/force 1.159 Step Time 38915000 77830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45811e+03 2.38451e+04 1.65725e+04 1.60309e+02 2.72988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32733e+04 -2.07626e+03 -1.49206e+05 5.67982e+02 -1.36222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51527e+04 -8.10691e+04 1.15234e+06 3.03641e+02 6.41948e+00 Constr. rmsd 3.23861e-06 DD step 38919999 vol min/aver 0.319 load imb.: force 5.6% pme mesh/force 1.242 Step Time 38920000 77840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37469e+03 2.36388e+04 1.68759e+04 1.53481e+02 2.90377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32469e+04 -1.93879e+03 -1.48943e+05 5.82635e+02 -1.35599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50865e+04 -8.05125e+04 1.15227e+06 3.03277e+02 -3.92849e+01 Constr. rmsd 3.20010e-06 DD step 38924999 vol min/aver 0.308 load imb.: force 6.6% pme mesh/force 1.181 Step Time 38925000 77850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29649e+03 2.35680e+04 1.67970e+04 1.70673e+02 2.77190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31743e+04 -1.97444e+03 -1.49524e+05 5.87943e+02 -1.36481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40390e+04 -8.24416e+04 1.15249e+06 2.97510e+02 1.81277e+02 Constr. rmsd 3.09958e-06 DD step 38929999 vol min/aver 0.308 load imb.: force 10.9% pme mesh/force 1.135 Step Time 38930000 77860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49508e+03 2.40639e+04 1.68383e+04 1.76295e+02 2.83242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32485e+04 -1.93940e+03 -1.49027e+05 6.03734e+02 -1.35205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47523e+04 -8.04529e+04 1.15282e+06 3.01437e+02 7.88642e+01 Constr. rmsd 3.08907e-06 DD step 38934999 vol min/aver 0.343 load imb.: force 6.1% pme mesh/force 1.178 Step Time 38935000 77870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19599e+03 2.40000e+04 1.70172e+04 1.48062e+02 2.94799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30850e+04 -2.18215e+03 -1.49375e+05 5.97535e+02 -1.35735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50124e+04 -8.07227e+04 1.15300e+06 3.02869e+02 4.64000e+02 Constr. rmsd 3.25532e-06 DD step 38939999 vol min/aver 0.318 load imb.: force 5.4% pme mesh/force 1.193 Step Time 38940000 77880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46994e+03 2.41369e+04 1.67019e+04 1.47700e+02 2.81629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30104e+04 -2.42259e+03 -1.48804e+05 5.82294e+02 -1.35382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53905e+04 -7.99913e+04 1.15326e+06 3.04950e+02 -6.91557e+01 Constr. rmsd 3.26485e-06 DD step 38944999 vol min/aver 0.322 load imb.: force 4.9% pme mesh/force 1.199 Step Time 38945000 77890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38138e+03 2.40035e+04 1.67896e+04 1.56851e+02 2.76357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31878e+04 -1.99806e+03 -1.49559e+05 5.57294e+02 -1.36093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51951e+04 -8.08979e+04 1.15333e+06 3.03875e+02 -1.29864e+02 Constr. rmsd 3.12883e-06 DD step 38949999 vol min/aver 0.350 load imb.: force 7.1% pme mesh/force 1.202 Step Time 38950000 77900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24712e+03 2.42573e+04 1.65590e+04 1.85493e+02 2.79844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32582e+04 -2.45846e+03 -1.49080e+05 5.61928e+02 -1.36187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53987e+04 -8.07883e+04 1.15349e+06 3.04995e+02 8.45602e+01 Constr. rmsd 3.07921e-06 DD step 38954999 vol min/aver 0.515 load imb.: force 8.8% pme mesh/force 1.175 Step Time 38955000 77910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37848e+03 2.37287e+04 1.68551e+04 1.82629e+02 2.92588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33405e+04 -2.57114e+03 -1.48339e+05 5.88923e+02 -1.35591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55627e+04 -8.00287e+04 1.15347e+06 3.05898e+02 2.59614e+01 Constr. rmsd 3.15430e-06 DD step 38959999 vol min/aver 0.381 load imb.: force 4.9% pme mesh/force 1.248 Step Time 38960000 77920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38980e+03 2.37470e+04 1.67256e+04 1.71900e+02 2.76735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33303e+04 -1.87972e+03 -1.49451e+05 5.79501e+02 -1.36279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47579e+04 -8.15215e+04 1.15351e+06 3.01468e+02 2.41257e+02 Constr. rmsd 3.25018e-06 DD step 38964999 vol min/aver 0.318 load imb.: force 7.7% pme mesh/force 1.228 Step Time 38965000 77930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32927e+03 2.41573e+04 1.67215e+04 1.62355e+02 2.76128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34217e+04 -1.90498e+03 -1.48542e+05 5.61277e+02 -1.35176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53858e+04 -7.97899e+04 1.15379e+06 3.04924e+02 -7.99571e+01 Constr. rmsd 3.18548e-06 DD step 38969999 vol min/aver 0.312 load imb.: force 6.0% pme mesh/force 1.247 Step Time 38970000 77940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45564e+03 2.36808e+04 1.68058e+04 1.47947e+02 2.76735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35935e+04 -1.86301e+03 -1.48840e+05 5.69677e+02 -1.35869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55743e+04 -8.02948e+04 1.15389e+06 3.05962e+02 4.41691e-02 Constr. rmsd 3.16191e-06 DD step 38974999 vol min/aver 0.315 load imb.: force 6.7% pme mesh/force 1.190 Step Time 38975000 77950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39104e+03 2.37948e+04 1.69205e+04 1.43766e+02 2.85862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35466e+04 -2.39320e+03 -1.48420e+05 5.88891e+02 -1.35662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48340e+04 -8.08284e+04 1.15435e+06 3.01886e+02 1.97774e+02 Constr. rmsd 3.23038e-06 DD step 38979999 vol min/aver 0.338 load imb.: force 5.7% pme mesh/force 1.219 Step Time 38980000 77960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34258e+03 2.42625e+04 1.68216e+04 1.80584e+02 2.87660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34700e+04 -2.64366e+03 -1.48303e+05 5.22182e+02 -1.35411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48851e+04 -8.05257e+04 1.15461e+06 3.02168e+02 5.73660e+02 Constr. rmsd 3.13010e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38984999 vol min/aver 0.315! load imb.: force 6.0% pme mesh/force 1.144 Step Time 38985000 77970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33396e+03 2.42926e+04 1.68657e+04 1.79063e+02 2.81169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31845e+04 -1.56009e+03 -1.49942e+05 5.91190e+02 -1.35612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53625e+04 -8.02497e+04 1.15463e+06 3.04796e+02 3.38322e+02 Constr. rmsd 3.16693e-06 Writing checkpoint, step 38986900 at Wed Mar 8 02:42:19 2023 DD step 38989999 vol min/aver 0.323 load imb.: force 6.4% pme mesh/force 1.224 Step Time 38990000 77980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26944e+03 2.38154e+04 1.67957e+04 1.97256e+02 2.86066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30049e+04 -2.22305e+03 -1.49558e+05 5.83451e+02 -1.36264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49160e+04 -8.13481e+04 1.15472e+06 3.02338e+02 -1.83474e+02 Constr. rmsd 3.23824e-06 DD step 38994999 vol min/aver 0.322 load imb.: force 5.0% pme mesh/force 1.198 Step Time 38995000 77990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35137e+03 2.39363e+04 1.67985e+04 1.59104e+02 2.72612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35657e+04 -2.24266e+03 -1.48985e+05 5.60158e+02 -1.36262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46844e+04 -8.15775e+04 1.15502e+06 3.01063e+02 -2.99411e+02 Constr. rmsd 3.12617e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38999999 vol min/aver 0.317! load imb.: force 12.0% pme mesh/force 1.112 Step Time 39000000 78000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40759e+03 2.36364e+04 1.67337e+04 1.48698e+02 2.82502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32491e+04 -1.58962e+03 -1.50218e+05 5.43777e+02 -1.36762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47686e+04 -8.19931e+04 1.15506e+06 3.01526e+02 1.07106e+02 Constr. rmsd 3.19868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39004999 vol min/aver 0.318! load imb.: force 7.1% pme mesh/force 1.215 Step Time 39005000 78010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26972e+03 2.41946e+04 1.65589e+04 2.08005e+02 2.80386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31851e+04 -2.15685e+03 -1.49501e+05 5.64448e+02 -1.36243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50848e+04 -8.11584e+04 1.15518e+06 3.03268e+02 3.50930e+02 Constr. rmsd 3.29203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39009999 vol min/aver 0.314! load imb.: force 5.7% pme mesh/force 1.213 Step Time 39010000 78020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46814e+03 2.43500e+04 1.69697e+04 1.78454e+02 2.79888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33671e+04 -2.03445e+03 -1.49340e+05 5.95386e+02 -1.35380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53735e+04 -8.00070e+04 1.15535e+06 3.04857e+02 1.91618e+02 Constr. rmsd 3.27869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39014999 vol min/aver 0.314! load imb.: force 5.2% pme mesh/force 1.236 Step Time 39015000 78030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47440e+03 2.42541e+04 1.66157e+04 2.21047e+02 2.84572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38139e+04 -2.34770e+03 -1.48136e+05 5.90662e+02 -1.35296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49758e+04 -8.03207e+04 1.15561e+06 3.02667e+02 2.08814e+02 Constr. rmsd 3.24022e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39019999 vol min/aver 0.285! load imb.: force 6.4% pme mesh/force 1.210 Step Time 39020000 78040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36109e+03 2.41063e+04 1.66536e+04 1.66763e+02 2.82712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37141e+04 -2.48567e+03 -1.48359e+05 5.90410e+02 -1.35854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54635e+04 -8.03901e+04 1.15566e+06 3.05353e+02 6.47119e+02 Constr. rmsd 3.07257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39024999 vol min/aver 0.303! load imb.: force 12.1% pme mesh/force 1.198 Step Time 39025000 78050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46157e+03 2.41951e+04 1.69344e+04 1.71911e+02 2.80666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39431e+04 -2.54695e+03 -1.47942e+05 5.49227e+02 -1.35313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50977e+04 -8.02157e+04 1.15585e+06 3.03338e+02 -6.59973e+02 Constr. rmsd 3.16321e-06 DD step 39029999 vol min/aver 0.322 load imb.: force 8.6% pme mesh/force 1.169 Step Time 39030000 78060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38269e+03 2.38846e+04 1.68666e+04 1.95667e+02 2.85095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38493e+04 -1.88535e+03 -1.48740e+05 5.64247e+02 -1.35730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54997e+04 -8.02299e+04 1.15598e+06 3.05552e+02 2.65657e+02 Constr. rmsd 3.26918e-06 DD step 39034999 vol min/aver 0.345 load imb.: force 10.5% pme mesh/force 1.207 Step Time 39035000 78070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42673e+03 2.39828e+04 1.67041e+04 1.52275e+02 2.84277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35398e+04 -2.09799e+03 -1.48545e+05 5.38421e+02 -1.35535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55640e+04 -7.99715e+04 1.15594e+06 3.05905e+02 -2.49345e+02 Constr. rmsd 3.24443e-06 DD step 39039999 vol min/aver 0.365 load imb.: force 7.0% pme mesh/force 1.221 Step Time 39040000 78080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37155e+03 2.40721e+04 1.68580e+04 1.46714e+02 2.72958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34673e+04 -1.84966e+03 -1.48553e+05 5.39361e+02 -1.35153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49453e+04 -8.02077e+04 1.15601e+06 3.02499e+02 -8.67685e+01 Constr. rmsd 3.32616e-06 DD step 39044999 vol min/aver 0.356 load imb.: force 5.6% pme mesh/force 1.259 Step Time 39045000 78090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32534e+03 2.38722e+04 1.68394e+04 1.81683e+02 2.85662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38438e+04 -2.27508e+03 -1.48214e+05 5.88911e+02 -1.35669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46779e+04 -8.09908e+04 1.15633e+06 3.01027e+02 -1.01074e+02 Constr. rmsd 3.11618e-06 DD step 39049999 vol min/aver 0.296 load imb.: force 5.6% pme mesh/force 1.257 Step Time 39050000 78100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53390e+03 2.40732e+04 1.65978e+04 1.88801e+02 2.85538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33690e+04 -2.57341e+03 -1.47713e+05 5.89916e+02 -1.34816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52362e+04 -7.95799e+04 1.15642e+06 3.04101e+02 -1.18503e+02 Constr. rmsd 3.07524e-06 DD step 39054999 vol min/aver 0.317 load imb.: force 6.0% pme mesh/force 1.245 Step Time 39055000 78110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53947e+03 2.41437e+04 1.68756e+04 1.81806e+02 2.90180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36760e+04 -2.51433e+03 -1.47105e+05 5.51856e+02 -1.34101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54462e+04 -7.86548e+04 1.15660e+06 3.05257e+02 -3.79238e+02 Constr. rmsd 3.16368e-06 DD step 39059999 vol min/aver 0.306 load imb.: force 7.0% pme mesh/force 1.208 Step Time 39060000 78120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33152e+03 2.38466e+04 1.67104e+04 1.63602e+02 2.71685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42958e+04 -2.48994e+03 -1.47837e+05 5.54530e+02 -1.36299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49200e+04 -8.13790e+04 1.15672e+06 3.02360e+02 -3.46711e+02 Constr. rmsd 3.21947e-06 DD step 39064999 vol min/aver 0.309 load imb.: force 9.0% pme mesh/force 1.215 Step Time 39065000 78130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15211e+03 2.39690e+04 1.67109e+04 2.01941e+02 2.93643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36844e+04 -2.45097e+03 -1.47817e+05 5.95545e+02 -1.35387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51735e+04 -8.02131e+04 1.15692e+06 3.03756e+02 2.80645e+02 Constr. rmsd 3.29717e-06 DD step 39069999 vol min/aver 0.323 load imb.: force 7.1% pme mesh/force 1.234 Step Time 39070000 78140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51491e+03 2.38432e+04 1.68932e+04 1.54821e+02 2.88604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40081e+04 -2.17967e+03 -1.48144e+05 5.76245e+02 -1.35463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55550e+04 -7.99078e+04 1.15708e+06 3.05856e+02 8.98649e+01 Constr. rmsd 3.17433e-06 DD step 39074999 vol min/aver 0.344 load imb.: force 7.1% pme mesh/force 1.239 Step Time 39075000 78150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51484e+03 2.37830e+04 1.68818e+04 1.72618e+02 2.77942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38370e+04 -1.79491e+03 -1.47694e+05 6.10127e+02 -1.34584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54259e+04 -7.91582e+04 1.15702e+06 3.05145e+02 3.96341e+01 Constr. rmsd 3.33302e-06 DD step 39079999 vol min/aver 0.363 load imb.: force 7.3% pme mesh/force 1.206 Step Time 39080000 78160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34524e+03 2.36479e+04 1.68985e+04 1.72504e+02 2.85676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36394e+04 -2.13957e+03 -1.49279e+05 5.70507e+02 -1.36566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51789e+04 -8.13873e+04 1.15767e+06 3.03785e+02 8.18784e+01 Constr. rmsd 3.21491e-06 DD step 39084999 vol min/aver 0.304 load imb.: force 5.7% pme mesh/force 1.226 Step Time 39085000 78170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16818e+03 2.35923e+04 1.69042e+04 1.51587e+02 2.80573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34912e+04 -2.28335e+03 -1.49261e+05 5.35155e+02 -1.36878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.35365e+04 -8.33417e+04 1.15794e+06 2.94743e+02 4.50686e+02 Constr. rmsd 3.11046e-06 DD step 39089999 vol min/aver 0.348 load imb.: force 11.7% pme mesh/force 1.216 Step Time 39090000 78180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26976e+03 2.38542e+04 1.68455e+04 1.64076e+02 2.76421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36377e+04 -2.08280e+03 -1.49255e+05 5.32108e+02 -1.36546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48698e+04 -8.16762e+04 1.15807e+06 3.02084e+02 1.40816e+02 Constr. rmsd 3.19199e-06 DD step 39094999 vol min/aver 0.388 load imb.: force 7.1% pme mesh/force 1.229 Step Time 39095000 78190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20238e+03 2.40168e+04 1.69228e+04 1.67394e+02 2.92019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37558e+04 -2.23254e+03 -1.48864e+05 5.26644e+02 -1.36096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52836e+04 -8.08126e+04 1.15825e+06 3.04362e+02 2.00329e+02 Constr. rmsd 3.18570e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39099999 vol min/aver 0.302! load imb.: force 7.6% pme mesh/force 1.234 Step Time 39100000 78200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46974e+03 2.35519e+04 1.70517e+04 1.70679e+02 2.76641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39761e+04 -2.11108e+03 -1.48966e+05 5.86912e+02 -1.36456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50459e+04 -8.14097e+04 1.15806e+06 3.03053e+02 -7.66995e+02 Constr. rmsd 3.13507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39104999 vol min/aver 0.300! load imb.: force 5.0% pme mesh/force 1.251 Step Time 39105000 78210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51317e+03 2.40563e+04 1.68974e+04 1.80568e+02 2.83139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39798e+04 -2.50991e+03 -1.48073e+05 5.42509e+02 -1.35541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51326e+04 -8.04088e+04 1.15834e+06 3.03530e+02 -8.65491e+00 Constr. rmsd 3.16413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39109999 vol min/aver 0.309! load imb.: force 6.9% pme mesh/force 1.193 Step Time 39110000 78220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39266e+03 2.41816e+04 1.67897e+04 1.42081e+02 2.80704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38555e+04 -2.50018e+03 -1.48088e+05 5.74776e+02 -1.35556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51834e+04 -8.03722e+04 1.15861e+06 3.03810e+02 2.75027e+02 Constr. rmsd 3.10868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39114999 vol min/aver 0.302! load imb.: force 6.8% pme mesh/force 1.204 Step Time 39115000 78230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21099e+03 2.40993e+04 1.67761e+04 1.20929e+02 2.85129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40588e+04 -2.27101e+03 -1.47939e+05 5.60230e+02 -1.35650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52097e+04 -8.04399e+04 1.15863e+06 3.03955e+02 1.62841e+02 Constr. rmsd 3.26829e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39119999 vol min/aver 0.291! load imb.: force 6.3% pme mesh/force 1.217 Step Time 39120000 78240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29434e+03 2.33556e+04 1.69499e+04 1.67087e+02 2.83780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39896e+04 -1.99793e+03 -1.48268e+05 5.61967e+02 -1.36089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49771e+04 -8.11117e+04 1.15869e+06 3.02675e+02 2.90319e+02 Constr. rmsd 3.13411e-06 DD step 39124999 vol min/aver 0.311 load imb.: force 5.4% pme mesh/force 1.187 Step Time 39125000 78250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42692e+03 2.39725e+04 1.69919e+04 1.81440e+02 2.84154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40633e+04 -2.47782e+03 -1.47179e+05 5.55195e+02 -1.34751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55171e+04 -7.92340e+04 1.15898e+06 3.05647e+02 -2.36575e+02 Constr. rmsd 3.29863e-06 DD step 39129999 vol min/aver 0.314 load imb.: force 5.6% pme mesh/force 1.199 Step Time 39130000 78260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44433e+03 2.40546e+04 1.69930e+04 1.37082e+02 2.87554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36095e+04 -2.31720e+03 -1.48058e+05 5.48913e+02 -1.34931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52809e+04 -7.96505e+04 1.15911e+06 3.04347e+02 4.64751e+01 Constr. rmsd 3.17409e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39134999 vol min/aver 0.310! load imb.: force 7.6% pme mesh/force 1.239 Step Time 39135000 78270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36800e+03 2.39600e+04 1.68139e+04 1.52521e+02 2.88176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36401e+04 -1.56803e+03 -1.49522e+05 5.34686e+02 -1.36019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50425e+04 -8.09765e+04 1.15929e+06 3.03035e+02 1.66249e+02 Constr. rmsd 3.23287e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39139999 vol min/aver 0.296! load imb.: force 6.2% pme mesh/force 1.198 Step Time 39140000 78280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30009e+03 2.38844e+04 1.69238e+04 1.83170e+02 2.91233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35996e+04 -2.34085e+03 -1.47886e+05 5.76853e+02 -1.35046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53849e+04 -7.96614e+04 1.15959e+06 3.04920e+02 3.03030e+02 Constr. rmsd 3.29216e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39144999 vol min/aver 0.284! load imb.: force 7.3% pme mesh/force 1.221 Step Time 39145000 78290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43844e+03 2.41676e+04 1.69085e+04 1.44969e+02 2.88960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36556e+04 -2.37564e+03 -1.47798e+05 5.58989e+02 -1.34721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46793e+04 -8.00420e+04 1.15960e+06 3.01035e+02 -3.42430e+01 Constr. rmsd 3.12828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39149999 vol min/aver 0.295! load imb.: force 5.1% pme mesh/force 1.208 Step Time 39150000 78300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56616e+03 2.38861e+04 1.68854e+04 1.85073e+02 2.78274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37574e+04 -2.10519e+03 -1.48408e+05 5.48804e+02 -1.35416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58208e+04 -7.95950e+04 1.15964e+06 3.07319e+02 -2.75708e+02 Constr. rmsd 3.24342e-06 DD step 39154999 vol min/aver 0.339 load imb.: force 8.3% pme mesh/force 1.183 Step Time 39155000 78310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17253e+03 2.40444e+04 1.66522e+04 1.63400e+02 2.77976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41789e+04 -2.48469e+03 -1.47514e+05 5.93671e+02 -1.35772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40746e+04 -8.16973e+04 1.15985e+06 2.97706e+02 1.30592e+01 Constr. rmsd 3.32995e-06 DD step 39159999 vol min/aver 0.321 load imb.: force 6.0% pme mesh/force 1.213 Step Time 39160000 78320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23398e+03 2.38508e+04 1.67694e+04 1.80239e+02 2.90238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35855e+04 -2.48051e+03 -1.47958e+05 5.75830e+02 -1.35512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51023e+04 -8.04094e+04 1.15996e+06 3.03364e+02 2.68673e+02 Constr. rmsd 3.11003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39164999 vol min/aver 0.346! load imb.: force 5.5% pme mesh/force 1.195 Step Time 39165000 78330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35878e+03 2.39699e+04 1.68650e+04 1.77083e+02 2.73887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39015e+04 -1.65294e+03 -1.48852e+05 5.20686e+02 -1.35776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52564e+04 -8.05200e+04 1.16040e+06 3.04212e+02 1.40482e+02 Constr. rmsd 3.30571e-06 DD step 39169999 vol min/aver 0.328 load imb.: force 6.9% pme mesh/force 1.151 Step Time 39170000 78340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16707e+03 2.37479e+04 1.69736e+04 1.40284e+02 2.78737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38007e+04 -2.83631e+03 -1.47912e+05 5.88919e+02 -1.36144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46594e+04 -8.14849e+04 1.16060e+06 3.00925e+02 4.11085e+02 Constr. rmsd 3.05243e-06 DD step 39174999 vol min/aver 0.359 load imb.: force 5.9% pme mesh/force 1.196 Step Time 39175000 78350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43797e+03 2.39498e+04 1.69714e+04 1.90089e+02 2.91066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41432e+04 -3.23284e+03 -1.47119e+05 5.28478e+02 -1.35507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53768e+04 -8.01304e+04 1.16088e+06 3.04875e+02 1.05545e+02 Constr. rmsd 3.29408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39179999 vol min/aver 0.289! load imb.: force 5.7% pme mesh/force 1.170 Step Time 39180000 78360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32991e+03 2.44434e+04 1.70252e+04 1.73467e+02 2.76018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40804e+04 -2.86214e+03 -1.47134e+05 5.85083e+02 -1.34759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48827e+04 -7.98761e+04 1.16074e+06 3.02155e+02 -2.49061e+02 Constr. rmsd 3.18348e-06 DD step 39184999 vol min/aver 0.323 load imb.: force 9.2% pme mesh/force 1.160 Step Time 39185000 78370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41956e+03 2.39314e+04 1.70256e+04 1.59000e+02 2.78546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40384e+04 -1.91883e+03 -1.48516e+05 5.74740e+02 -1.35577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52265e+04 -8.03508e+04 1.16072e+06 3.04047e+02 1.32364e+02 Constr. rmsd 3.11774e-06 DD step 39189999 vol min/aver 0.371 load imb.: force 5.2% pme mesh/force 1.185 Step Time 39190000 78380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26663e+03 2.43544e+04 1.69027e+04 1.64550e+02 2.83563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37960e+04 -2.46309e+03 -1.48370e+05 5.43636e+02 -1.35562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56037e+04 -7.99581e+04 1.16091e+06 3.06124e+02 -7.25720e+01 Constr. rmsd 3.22161e-06 DD step 39194999 vol min/aver 0.327 load imb.: force 5.1% pme mesh/force 1.250 Step Time 39195000 78390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26855e+03 2.39729e+04 1.69334e+04 1.93205e+02 2.74319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35747e+04 -2.23056e+03 -1.48515e+05 5.51624e+02 -1.35657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50910e+04 -8.05663e+04 1.16114e+06 3.03301e+02 -4.82632e+02 Constr. rmsd 3.28530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39199999 vol min/aver 0.310! load imb.: force 6.5% pme mesh/force 1.184 Step Time 39200000 78400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47109e+03 2.42125e+04 1.68064e+04 2.20737e+02 2.77306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32286e+04 -2.47715e+03 -1.48116e+05 5.04082e+02 -1.34834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56274e+04 -7.92066e+04 1.16139e+06 3.06255e+02 -1.50790e+02 Constr. rmsd 3.20215e-06 DD step 39204999 vol min/aver 0.324 load imb.: force 5.0% pme mesh/force 1.195 Step Time 39205000 78410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32343e+03 2.44411e+04 1.71022e+04 1.83625e+02 2.75586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42208e+04 -2.49716e+03 -1.47388e+05 5.76768e+02 -1.34723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60216e+04 -7.87015e+04 1.16163e+06 3.08425e+02 -1.98621e+02 Constr. rmsd 3.23793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39209999 vol min/aver 0.291! load imb.: force 8.6% pme mesh/force 1.216 Step Time 39210000 78420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28500e+03 2.38857e+04 1.69070e+04 1.72832e+02 2.77051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34813e+04 -2.75351e+03 -1.48358e+05 5.78572e+02 -1.35993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43448e+04 -8.16478e+04 1.16162e+06 2.99194e+02 -2.13453e+02 Constr. rmsd 3.22967e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39214999 vol min/aver 0.300! load imb.: force 5.9% pme mesh/force 1.196 Step Time 39215000 78430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36297e+03 2.39174e+04 1.69699e+04 1.65206e+02 2.71944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39156e+04 -2.29665e+03 -1.48049e+05 5.51207e+02 -1.35575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52952e+04 -8.02796e+04 1.16186e+06 3.04426e+02 -1.01037e+02 Constr. rmsd 3.03705e-06 DD step 39219999 vol min/aver 0.313 load imb.: force 7.3% pme mesh/force 1.231 Step Time 39220000 78440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58190e+03 2.42691e+04 1.69813e+04 1.68214e+02 2.83324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35965e+04 -3.54268e+03 -1.46797e+05 6.24211e+02 -1.34478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53958e+04 -7.90824e+04 1.16193e+06 3.04979e+02 -7.40841e+02 Constr. rmsd 3.24897e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39224999 vol min/aver 0.280! load imb.: force 8.7% pme mesh/force 1.207 Step Time 39225000 78450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46486e+03 2.38907e+04 1.67941e+04 1.70286e+02 2.76226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38519e+04 -2.21094e+03 -1.48900e+05 5.67458e+02 -1.36313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53046e+04 -8.10081e+04 1.16220e+06 3.04478e+02 -1.33470e+02 Constr. rmsd 3.17896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39229999 vol min/aver 0.318! load imb.: force 6.2% pme mesh/force 1.247 Step Time 39230000 78460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40329e+03 2.42000e+04 1.70452e+04 2.04650e+02 2.88065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39776e+04 -2.34798e+03 -1.47885e+05 6.08246e+02 -1.34868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49430e+04 -7.99252e+04 1.16252e+06 3.02486e+02 5.27802e+02 Constr. rmsd 3.35173e-06 DD step 39234999 vol min/aver 0.299 load imb.: force 5.8% pme mesh/force 1.190 Step Time 39235000 78470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36953e+03 2.38179e+04 1.67052e+04 1.66908e+02 2.84348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34972e+04 -1.91134e+03 -1.48817e+05 6.16848e+02 -1.35705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38909e+04 -8.18145e+04 1.16232e+06 2.96695e+02 -2.51331e+02 Constr. rmsd 3.19455e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39239999 vol min/aver 0.310! load imb.: force 6.8% pme mesh/force 1.165 Step Time 39240000 78480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46608e+03 2.43111e+04 1.71044e+04 1.65689e+02 2.90673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40876e+04 -2.28685e+03 -1.48647e+05 5.75649e+02 -1.35492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53087e+04 -8.01832e+04 1.16287e+06 3.04500e+02 4.97954e+02 Constr. rmsd 3.03611e-06 DD step 39244999 vol min/aver 0.330 load imb.: force 7.0% pme mesh/force 1.166 Step Time 39245000 78490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17882e+03 2.39086e+04 1.70590e+04 1.95936e+02 2.83280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39737e+04 -2.49521e+03 -1.47923e+05 5.85901e+02 -1.35631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49995e+04 -8.06317e+04 1.16288e+06 3.02798e+02 1.66094e+02 Constr. rmsd 3.15532e-06 DD step 39249999 vol min/aver 0.318 load imb.: force 7.0% pme mesh/force 1.183 Step Time 39250000 78500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33617e+03 2.36605e+04 1.68975e+04 1.65052e+02 2.88705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35308e+04 -2.65780e+03 -1.48675e+05 6.07799e+02 -1.36310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51908e+04 -8.11192e+04 1.16291e+06 3.03851e+02 -5.54206e+02 Constr. rmsd 3.19764e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39254999 vol min/aver 0.298! load imb.: force 7.0% pme mesh/force 1.209 Step Time 39255000 78510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40376e+03 2.39714e+04 1.69930e+04 1.19973e+02 2.74297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38021e+04 -2.71757e+03 -1.47709e+05 5.85177e+02 -1.35413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50683e+04 -8.03444e+04 1.16296e+06 3.03176e+02 -8.78903e+02 Constr. rmsd 3.21666e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39259999 vol min/aver 0.290! load imb.: force 8.3% pme mesh/force 1.209 Step Time 39260000 78520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48047e+03 2.39611e+04 1.68953e+04 1.76895e+02 2.74899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36885e+04 -2.76083e+03 -1.48248e+05 5.51397e+02 -1.35883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48933e+04 -8.09894e+04 1.16325e+06 3.02213e+02 -4.99416e+02 Constr. rmsd 3.17376e-06 DD step 39264999 vol min/aver 0.317 load imb.: force 10.1% pme mesh/force 1.212 Step Time 39265000 78530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38322e+03 2.37722e+04 1.67972e+04 1.61442e+02 2.86413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36400e+04 -2.64158e+03 -1.48601e+05 5.97472e+02 -1.36307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48794e+04 -8.14272e+04 1.16338e+06 3.02136e+02 -5.15551e+01 Constr. rmsd 3.18674e-06 DD step 39269999 vol min/aver 0.368 load imb.: force 9.4% pme mesh/force 1.218 Step Time 39270000 78540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33065e+03 2.41296e+04 1.71228e+04 1.65172e+02 2.99824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40884e+04 -1.98060e+03 -1.47762e+05 5.70097e+02 -1.34515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54948e+04 -7.90200e+04 1.16343e+06 3.05525e+02 3.82918e+02 Constr. rmsd 3.13622e-06 DD step 39274999 vol min/aver 0.410 load imb.: force 14.7% pme mesh/force 1.065 Step Time 39275000 78550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49967e+03 2.43751e+04 1.68781e+04 1.81416e+02 2.76639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40280e+04 -2.68825e+03 -1.46764e+05 6.35603e+02 -1.34145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65042e+04 -7.76404e+04 1.16341e+06 3.11082e+02 8.22158e+01 Constr. rmsd 3.30905e-06 DD step 39279999 vol min/aver 0.326 load imb.: force 6.7% pme mesh/force 1.214 Step Time 39280000 78560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38127e+03 2.37830e+04 1.67480e+04 1.65011e+02 2.76945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37410e+04 -1.61910e+03 -1.48746e+05 5.85109e+02 -1.35674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47571e+04 -8.09170e+04 1.16367e+06 3.01463e+02 -1.18984e+02 Constr. rmsd 3.14352e-06 DD step 39284999 vol min/aver 0.353 load imb.: force 5.4% pme mesh/force 1.209 Step Time 39285000 78570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20272e+03 2.40359e+04 1.67229e+04 1.54283e+02 2.77552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39278e+04 -2.32137e+03 -1.48297e+05 5.77235e+02 -1.36078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51993e+04 -8.08787e+04 1.16389e+06 3.03898e+02 2.46081e+02 Constr. rmsd 3.26782e-06 DD step 39289999 vol min/aver 0.322 load imb.: force 6.7% pme mesh/force 1.199 Step Time 39290000 78580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33541e+03 2.41891e+04 1.68502e+04 1.66565e+02 2.91202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34815e+04 -1.63110e+03 -1.49029e+05 5.79770e+02 -1.35109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55568e+04 -7.95521e+04 1.16422e+06 3.05866e+02 4.67321e+02 Constr. rmsd 3.22914e-06 DD step 39294999 vol min/aver 0.420 load imb.: force 33.3% pme mesh/force 0.968 Step Time 39295000 78590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30764e+03 2.37440e+04 1.69348e+04 1.99827e+02 2.90700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40709e+04 -2.55798e+03 -1.47493e+05 5.49530e+02 -1.35479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45800e+04 -8.08988e+04 1.16432e+06 3.00488e+02 2.54288e+02 Constr. rmsd 3.12628e-06 DD step 39299999 vol min/aver 0.346 load imb.: force 6.3% pme mesh/force 1.289 Step Time 39300000 78600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29706e+03 2.39760e+04 1.67383e+04 1.66535e+02 2.85096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36423e+04 -2.46042e+03 -1.48840e+05 5.64172e+02 -1.36349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49147e+04 -8.14345e+04 1.16438e+06 3.02331e+02 -3.72186e+02 Constr. rmsd 3.24488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39304999 vol min/aver 0.430! load imb.: force 5.6% pme mesh/force 1.223 Step Time 39305000 78610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45397e+03 2.41383e+04 1.68345e+04 1.65732e+02 2.83744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38349e+04 -2.47634e+03 -1.47508e+05 5.63965e+02 -1.34825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51922e+04 -7.96326e+04 1.16454e+06 3.03859e+02 2.48377e+02 Constr. rmsd 3.25493e-06 DD step 39309999 vol min/aver 0.517 load imb.: force 17.8% pme mesh/force 1.143 Step Time 39310000 78620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42225e+03 2.41129e+04 1.67920e+04 1.56358e+02 2.80305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35701e+04 -2.04803e+03 -1.49576e+05 5.98239e+02 -1.36309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40728e+04 -8.22361e+04 1.16489e+06 2.97696e+02 6.32385e+02 Constr. rmsd 3.04633e-06 DD step 39314999 vol min/aver 0.346 load imb.: force 9.9% pme mesh/force 1.269 Step Time 39315000 78630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52066e+03 2.37890e+04 1.68164e+04 1.49926e+02 2.87433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37111e+04 -2.23268e+03 -1.48482e+05 5.82503e+02 -1.35693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51411e+04 -8.05519e+04 1.16483e+06 3.03577e+02 -3.49838e+02 Constr. rmsd 3.09882e-06 DD step 39319999 vol min/aver 0.351 load imb.: force 6.9% pme mesh/force 1.177 Step Time 39320000 78640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31848e+03 2.37384e+04 1.66927e+04 1.51503e+02 2.81950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37209e+04 -2.04782e+03 -1.48438e+05 5.85289e+02 -1.35901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49406e+04 -8.09600e+04 1.16503e+06 3.02473e+02 3.38194e+01 Constr. rmsd 3.21049e-06 DD step 39324999 vol min/aver 0.354 load imb.: force 5.7% pme mesh/force 1.191 Step Time 39325000 78650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49226e+03 2.36558e+04 1.67409e+04 1.49534e+02 2.92534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36919e+04 -2.55763e+03 -1.48132e+05 5.65479e+02 -1.35852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54207e+04 -8.04311e+04 1.16530e+06 3.05117e+02 -3.00336e+01 Constr. rmsd 3.22301e-06 DD step 39329999 vol min/aver 0.449 load imb.: force 8.6% pme mesh/force 1.233 Step Time 39330000 78660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45744e+03 2.37753e+04 1.67074e+04 1.39461e+02 2.78249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35595e+04 -2.50930e+03 -1.47906e+05 5.57892e+02 -1.35554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53667e+04 -8.01878e+04 1.16540e+06 3.04819e+02 -6.12820e+02 Constr. rmsd 3.20950e-06 DD step 39334999 vol min/aver 0.348 load imb.: force 4.4% pme mesh/force 1.235 Step Time 39335000 78670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49999e+03 2.40025e+04 1.66874e+04 1.45795e+02 2.73035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37175e+04 -3.27175e+03 -1.47905e+05 5.86925e+02 -1.36242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56169e+04 -8.06249e+04 1.16552e+06 3.06197e+02 -5.43913e+02 Constr. rmsd 3.14852e-06 DD step 39339999 vol min/aver 0.331 load imb.: force 7.1% pme mesh/force 1.207 Step Time 39340000 78680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26219e+03 2.36303e+04 1.68670e+04 1.54545e+02 2.83352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35439e+04 -2.19927e+03 -1.49067e+05 5.58411e+02 -1.36504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49776e+04 -8.15268e+04 1.16595e+06 3.02677e+02 1.17499e+02 Constr. rmsd 3.24045e-06 DD step 39344999 vol min/aver 0.359 load imb.: force 15.6% pme mesh/force 1.169 Step Time 39345000 78690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36948e+03 2.36845e+04 1.67183e+04 1.72075e+02 2.80428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34508e+04 -2.66432e+03 -1.48280e+05 6.25013e+02 -1.36021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50826e+04 -8.09388e+04 1.16578e+06 3.03255e+02 8.57372e+01 Constr. rmsd 3.26601e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39349999 vol min/aver 0.324! load imb.: force 12.9% pme mesh/force 1.128 Step Time 39350000 78700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23149e+03 2.37835e+04 1.67942e+04 1.56723e+02 2.95304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31619e+04 -2.69845e+03 -1.48931e+05 5.50394e+02 -1.36322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51375e+04 -8.11848e+04 1.16610e+06 3.03558e+02 2.39331e+02 Constr. rmsd 3.29588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39354999 vol min/aver 0.309! load imb.: force 9.1% pme mesh/force 1.192 Step Time 39355000 78710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44679e+03 2.38549e+04 1.70096e+04 1.53356e+02 2.95772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31740e+04 -2.10534e+03 -1.49526e+05 5.70570e+02 -1.35813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42894e+04 -8.15232e+04 1.16624e+06 2.98888e+02 4.53484e+02 Constr. rmsd 3.12796e-06 DD step 39359999 vol min/aver 0.270 load imb.: force 8.4% pme mesh/force 1.088 Step Time 39360000 78720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47906e+03 2.38039e+04 1.69629e+04 1.83508e+02 2.80313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35120e+04 -1.73234e+03 -1.49104e+05 6.01969e+02 -1.35514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51634e+04 -8.03502e+04 1.16611e+06 3.03700e+02 -1.43775e+02 Constr. rmsd 3.15588e-06 DD step 39364999 vol min/aver 0.320 load imb.: force 21.6% pme mesh/force 1.066 Step Time 39365000 78730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33191e+03 2.37628e+04 1.68766e+04 1.35403e+02 2.85290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31513e+04 -1.56554e+03 -1.49846e+05 5.96443e+02 -1.36007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51713e+04 -8.08358e+04 1.16643e+06 3.03744e+02 1.99855e+02 Constr. rmsd 3.10640e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39369999 vol min/aver 0.299! load imb.: force 6.2% pme mesh/force 1.202 Step Time 39370000 78740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22353e+03 2.38919e+04 1.67603e+04 1.67516e+02 2.82171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32847e+04 -1.97651e+03 -1.49611e+05 6.00171e+02 -1.36407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52278e+04 -8.11792e+04 1.16653e+06 3.04055e+02 -1.59691e+02 Constr. rmsd 3.10592e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39374999 vol min/aver 0.294! load imb.: force 21.2% pme mesh/force 1.118 Step Time 39375000 78750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39646e+03 2.41859e+04 1.67528e+04 1.72655e+02 2.85804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33452e+04 -1.57067e+03 -1.49258e+05 5.78322e+02 -1.35230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52538e+04 -7.99760e+04 1.16687e+06 3.04198e+02 3.83208e+02 Constr. rmsd 3.37733e-06 DD step 39379999 vol min/aver 0.373 load imb.: force 22.9% pme mesh/force 1.035 Step Time 39380000 78760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25918e+03 2.41548e+04 1.66472e+04 1.52246e+02 2.81160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31661e+04 -1.90950e+03 -1.48653e+05 5.61287e+02 -1.35142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45267e+04 -8.06157e+04 1.16667e+06 3.00195e+02 -1.48041e+02 Constr. rmsd 3.16307e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39384999 vol min/aver 0.301! load imb.: force 10.0% pme mesh/force 1.220 Step Time 39385000 78770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36292e+03 2.43417e+04 1.68359e+04 1.50997e+02 2.91506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30393e+04 -2.27494e+03 -1.47971e+05 5.59342e+02 -1.34120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50903e+04 -7.90294e+04 1.16697e+06 3.03298e+02 1.96730e+02 Constr. rmsd 3.12431e-06 DD step 39389999 vol min/aver 0.330 load imb.: force 5.8% pme mesh/force 1.183 Step Time 39390000 78780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24182e+03 2.39635e+04 1.69339e+04 1.75916e+02 2.83270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34624e+04 -2.86470e+03 -1.47212e+05 6.01207e+02 -1.34790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52982e+04 -7.94917e+04 1.16706e+06 3.04442e+02 1.18737e+02 Constr. rmsd 3.15647e-06 DD step 39394999 vol min/aver 0.323 load imb.: force 6.8% pme mesh/force 1.221 Step Time 39395000 78790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43146e+03 2.36940e+04 1.66477e+04 1.16916e+02 2.76419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34383e+04 -2.73333e+03 -1.47345e+05 5.83075e+02 -1.35279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48401e+04 -8.04391e+04 1.16708e+06 3.01920e+02 -8.52571e+02 Constr. rmsd 3.28705e-06 DD step 39399999 vol min/aver 0.401 load imb.: force 8.2% pme mesh/force 1.203 Step Time 39400000 78800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51100e+03 2.40773e+04 1.68334e+04 1.89169e+02 2.78789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35611e+04 -2.06798e+03 -1.47636e+05 5.90938e+02 -1.34276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57061e+04 -7.85696e+04 1.16740e+06 3.06688e+02 -3.34434e+02 Constr. rmsd 3.17807e-06 DD step 39404999 vol min/aver 0.343 load imb.: force 15.1% pme mesh/force 1.072 Step Time 39405000 78810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48956e+03 2.42755e+04 1.65141e+04 1.57904e+02 2.75551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32914e+04 -1.80844e+03 -1.48441e+05 5.66508e+02 -1.34782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50581e+04 -7.97239e+04 1.16753e+06 3.03121e+02 -3.94034e+01 Constr. rmsd 3.23675e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39409999 vol min/aver 0.338! load imb.: force 6.9% pme mesh/force 1.248 Step Time 39410000 78820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55909e+03 2.38822e+04 1.67137e+04 1.41826e+02 2.74817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35413e+04 -2.95150e+03 -1.47965e+05 5.76872e+02 -1.35836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57875e+04 -8.00489e+04 1.16786e+06 3.07136e+02 -3.76654e+02 Constr. rmsd 3.28297e-06 DD step 39414999 vol min/aver 0.327 load imb.: force 6.3% pme mesh/force 1.239 Step Time 39415000 78830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29862e+03 2.38971e+04 1.68712e+04 1.79502e+02 2.87713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34403e+04 -2.92934e+03 -1.47168e+05 6.05211e+02 -1.34809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55175e+04 -7.92913e+04 1.16807e+06 3.05649e+02 3.76406e+02 Constr. rmsd 3.26168e-06 DD step 39419999 vol min/aver 0.355 load imb.: force 5.5% pme mesh/force 1.190 Step Time 39420000 78840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32389e+03 2.39785e+04 1.67364e+04 1.96691e+02 2.75306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32126e+04 -2.71426e+03 -1.48072e+05 5.99742e+02 -1.35411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57141e+04 -7.96970e+04 1.16827e+06 3.06732e+02 -1.07476e+02 Constr. rmsd 3.17565e-06 DD step 39424999 vol min/aver 0.319 load imb.: force 6.2% pme mesh/force 1.220 Step Time 39425000 78850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33385e+03 2.41265e+04 1.67907e+04 1.92227e+02 2.84719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37830e+04 -1.75364e+03 -1.49229e+05 5.94217e+02 -1.35881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51184e+04 -8.07629e+04 1.16844e+06 3.03452e+02 3.26912e+02 Constr. rmsd 3.09923e-06 DD step 39429999 vol min/aver 0.336 load imb.: force 7.6% pme mesh/force 1.163 Step Time 39430000 78860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30104e+03 2.43385e+04 1.67017e+04 1.88193e+02 2.73494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38896e+04 -2.31160e+03 -1.48188e+05 5.99184e+02 -1.35525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46350e+04 -8.08902e+04 1.16850e+06 3.00791e+02 1.49127e+02 Constr. rmsd 3.24576e-06 DD step 39434999 vol min/aver 0.323 load imb.: force 9.7% pme mesh/force 1.234 Step Time 39435000 78870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37799e+03 2.38927e+04 1.70319e+04 2.01517e+02 2.85127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36014e+04 -2.16745e+03 -1.48476e+05 5.67067e+02 -1.35322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54776e+04 -7.98445e+04 1.16856e+06 3.05430e+02 -2.27304e+01 Constr. rmsd 3.22653e-06 DD step 39439999 vol min/aver 0.371 load imb.: force 7.9% pme mesh/force 1.208 Step Time 39440000 78880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50394e+03 2.38747e+04 1.71193e+04 1.56231e+02 2.78121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35849e+04 -1.94210e+03 -1.48405e+05 5.73744e+02 -1.34923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57390e+04 -7.91840e+04 1.16884e+06 3.06869e+02 6.04822e+01 Constr. rmsd 3.31405e-06 DD step 39444999 vol min/aver 0.321 load imb.: force 7.2% pme mesh/force 1.217 Step Time 39445000 78890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52753e+03 2.43726e+04 1.67790e+04 2.39909e+02 2.81551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38224e+04 -1.74000e+03 -1.48692e+05 5.60362e+02 -1.34960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52104e+04 -7.97491e+04 1.16935e+06 3.03959e+02 4.83325e+02 Constr. rmsd 3.21882e-06 DD step 39449999 vol min/aver 0.351 load imb.: force 5.8% pme mesh/force 1.179 Step Time 39450000 78900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42928e+03 2.40798e+04 1.68757e+04 1.56453e+02 2.85425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38071e+04 -2.10716e+03 -1.47897e+05 5.60935e+02 -1.34855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51816e+04 -7.96735e+04 1.16923e+06 3.03800e+02 -1.54407e+02 Constr. rmsd 3.10921e-06 DD step 39454999 vol min/aver 0.322 load imb.: force 6.5% pme mesh/force 1.203 Step Time 39455000 78910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52018e+03 2.42199e+04 1.70745e+04 1.95540e+02 2.76418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37057e+04 -2.56780e+03 -1.48099e+05 5.63822e+02 -1.35035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58342e+04 -7.92005e+04 1.16948e+06 3.07393e+02 -2.35356e+02 Constr. rmsd 3.20837e-06 DD step 39459999 vol min/aver 0.316 load imb.: force 25.1% pme mesh/force 1.000 Step Time 39460000 78920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45592e+03 2.39158e+04 1.68731e+04 1.94995e+02 2.91514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35073e+04 -2.52908e+03 -1.47589e+05 5.54588e+02 -1.34716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55889e+04 -7.91273e+04 1.16967e+06 3.06042e+02 -4.48605e+01 Constr. rmsd 3.31231e-06 DD step 39464999 vol min/aver 0.329 load imb.: force 8.8% pme mesh/force 1.142 Step Time 39465000 78930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18947e+03 2.38164e+04 1.70304e+04 1.79990e+02 2.78023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35623e+04 -1.92830e+03 -1.49078e+05 5.63534e+02 -1.36009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52543e+04 -8.07544e+04 1.16969e+06 3.04200e+02 2.41072e+02 Constr. rmsd 3.37520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39469999 vol min/aver 0.299! load imb.: force 4.8% pme mesh/force 1.210 Step Time 39470000 78940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14585e+03 2.34268e+04 1.68754e+04 1.62046e+02 2.91794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33138e+04 -2.10294e+03 -1.48821e+05 5.81176e+02 -1.36128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44627e+04 -8.16658e+04 1.16987e+06 2.99842e+02 6.56968e+02 Constr. rmsd 3.12143e-06 DD step 39474999 vol min/aver 0.311 load imb.: force 6.2% pme mesh/force 1.227 Step Time 39475000 78950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36110e+03 2.42285e+04 1.67460e+04 1.89171e+02 2.75755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34015e+04 -2.16492e+03 -1.48618e+05 6.05626e+02 -1.35297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44587e+04 -8.08382e+04 1.17005e+06 2.99820e+02 -1.29650e+01 Constr. rmsd 3.04691e-06 DD step 39479999 vol min/aver 0.307 load imb.: force 6.4% pme mesh/force 1.242 Step Time 39480000 78960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35883e+03 2.38220e+04 1.67896e+04 1.63644e+02 2.87981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32732e+04 -2.54733e+03 -1.47893e+05 5.68005e+02 -1.35131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50082e+04 -8.01230e+04 1.17009e+06 3.02845e+02 -4.39486e+01 Constr. rmsd 3.13195e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39484999 vol min/aver 0.294! load imb.: force 8.9% pme mesh/force 1.204 Step Time 39485000 78970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32769e+03 2.44630e+04 1.66816e+04 1.79004e+02 2.88526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31959e+04 -2.14811e+03 -1.48433e+05 5.54946e+02 -1.34686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49137e+04 -7.97719e+04 1.17025e+06 3.02326e+02 2.53806e+02 Constr. rmsd 3.18936e-06 DD step 39489999 vol min/aver 0.316 load imb.: force 5.2% pme mesh/force 1.209 Step Time 39490000 78980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39347e+03 2.35740e+04 1.68200e+04 1.59620e+02 2.81760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33195e+04 -2.16856e+03 -1.48589e+05 5.90221e+02 -1.35722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50176e+04 -8.07045e+04 1.17033e+06 3.02897e+02 4.67748e+00 Constr. rmsd 3.29804e-06 DD step 39494999 vol min/aver 0.321 load imb.: force 6.5% pme mesh/force 1.226 Step Time 39495000 78990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11772e+03 2.42192e+04 1.69237e+04 1.63417e+02 2.88875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38506e+04 -2.76268e+03 -1.47743e+05 5.96290e+02 -1.35448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44805e+04 -8.09671e+04 1.17058e+06 2.99940e+02 -6.17135e+01 Constr. rmsd 3.14537e-06 DD step 39499999 vol min/aver 0.313 load imb.: force 6.4% pme mesh/force 1.180 Step Time 39500000 79000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27780e+03 2.43394e+04 1.67772e+04 1.44520e+02 2.71022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35989e+04 -2.65774e+03 -1.47525e+05 6.09714e+02 -1.34923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53983e+04 -7.95247e+04 1.17063e+06 3.04993e+02 -5.39620e+02 Constr. rmsd 3.30510e-06 DD step 39504999 vol min/aver 0.320 load imb.: force 6.7% pme mesh/force 1.206 Step Time 39505000 79010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42528e+03 2.36495e+04 1.67930e+04 1.95733e+02 2.77584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35411e+04 -2.58565e+03 -1.48554e+05 5.66375e+02 -1.36275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48929e+04 -8.13820e+04 1.17111e+06 3.02211e+02 -8.95699e+01 Constr. rmsd 3.17006e-06 DD step 39509999 vol min/aver 0.340 load imb.: force 5.8% pme mesh/force 1.227 Step Time 39510000 79020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28403e+03 2.42036e+04 1.67326e+04 1.55020e+02 2.74117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39193e+04 -2.70062e+03 -1.47782e+05 6.40077e+02 -1.35646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49923e+04 -8.06533e+04 1.17142e+06 3.02758e+02 -3.86781e+01 Constr. rmsd 3.31424e-06 DD step 39514999 vol min/aver 0.322 load imb.: force 7.1% pme mesh/force 1.195 Step Time 39515000 79030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48610e+03 2.38550e+04 1.68155e+04 1.42790e+02 2.82473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34668e+04 -2.73953e+03 -1.48362e+05 5.75678e+02 -1.35869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47596e+04 -8.11095e+04 1.17137e+06 3.01477e+02 -4.42171e+02 Constr. rmsd 3.10126e-06 DD step 39519999 vol min/aver 0.320 load imb.: force 6.5% pme mesh/force 1.177 Step Time 39520000 79040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33463e+03 2.38803e+04 1.67088e+04 1.45553e+02 2.89499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36591e+04 -2.70395e+03 -1.48392e+05 6.22236e+02 -1.36169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44800e+04 -8.16889e+04 1.17142e+06 2.99938e+02 -7.52149e+01 Constr. rmsd 3.22235e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39524999 vol min/aver 0.289! load imb.: force 6.3% pme mesh/force 1.172 Step Time 39525000 79050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23128e+03 2.38039e+04 1.69689e+04 1.85623e+02 2.93089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36943e+04 -2.40933e+03 -1.48167e+05 5.42524e+02 -1.35607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44471e+04 -8.11601e+04 1.17164e+06 2.99756e+02 2.41679e+02 Constr. rmsd 3.10258e-06 DD step 39529999 vol min/aver 0.307 load imb.: force 5.5% pme mesh/force 1.181 Step Time 39530000 79060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34747e+03 2.42202e+04 1.68493e+04 2.05831e+02 2.84633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39944e+04 -2.56780e+03 -1.47944e+05 5.85326e+02 -1.35452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52262e+04 -8.02255e+04 1.17166e+06 3.04046e+02 1.97818e+02 Constr. rmsd 3.22513e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39534999 vol min/aver 0.295! load imb.: force 6.2% pme mesh/force 1.221 Step Time 39535000 79070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28074e+03 2.33237e+04 1.69670e+04 1.78329e+02 2.88301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34655e+04 -2.77998e+03 -1.48735e+05 5.84311e+02 -1.36763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46767e+04 -8.20866e+04 1.17209e+06 3.01020e+02 -1.42729e+02 Constr. rmsd 3.06019e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39539999 vol min/aver 0.294! load imb.: force 10.0% pme mesh/force 1.219 Step Time 39540000 79080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46394e+03 2.43275e+04 1.68960e+04 1.29907e+02 2.71003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38469e+04 -2.27779e+03 -1.47679e+05 5.96349e+02 -1.34679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57886e+04 -7.88908e+04 1.17189e+06 3.07142e+02 -9.95763e+01 Constr. rmsd 3.31737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39544999 vol min/aver 0.297! load imb.: force 10.5% pme mesh/force 1.148 Step Time 39545000 79090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38853e+03 2.42615e+04 1.68464e+04 1.91922e+02 2.71187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37707e+04 -2.53220e+03 -1.48122e+05 5.74517e+02 -1.35451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53629e+04 -8.00876e+04 1.17222e+06 3.04799e+02 -3.71045e+02 Constr. rmsd 3.24350e-06 DD step 39549999 vol min/aver 0.306 load imb.: force 8.4% pme mesh/force 1.174 Step Time 39550000 79100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30483e+03 2.41270e+04 1.70747e+04 1.86980e+02 2.76147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36639e+04 -2.00373e+03 -1.49122e+05 5.41018e+02 -1.35793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48848e+04 -8.09084e+04 1.17249e+06 3.02166e+02 1.19607e+02 Constr. rmsd 3.09482e-06 DD step 39554999 vol min/aver 0.305 load imb.: force 5.8% pme mesh/force 1.197 Step Time 39555000 79110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17306e+03 2.42082e+04 1.71890e+04 1.73112e+02 2.84836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37595e+04 -2.63611e+03 -1.47985e+05 5.60799e+02 -1.35228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46350e+04 -8.05928e+04 1.17259e+06 3.00791e+02 1.32033e+02 Constr. rmsd 3.11064e-06 DD step 39559999 vol min/aver 0.301 load imb.: force 9.5% pme mesh/force 1.166 Step Time 39560000 79120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49273e+03 2.35404e+04 1.69685e+04 1.59676e+02 2.88842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36621e+04 -2.42700e+03 -1.48789e+05 5.85161e+02 -1.36243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45332e+04 -8.17098e+04 1.17292e+06 3.00230e+02 3.92573e+01 Constr. rmsd 3.21048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39564999 vol min/aver 0.299! load imb.: force 5.7% pme mesh/force 1.196 Step Time 39565000 79130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44320e+03 2.40433e+04 1.68703e+04 1.25759e+02 2.73688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37553e+04 -2.32019e+03 -1.48899e+05 5.48816e+02 -1.36207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51703e+04 -8.10363e+04 1.17283e+06 3.03738e+02 2.22984e+01 Constr. rmsd 3.16918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39569999 vol min/aver 0.294! load imb.: force 22.6% pme mesh/force 1.040 Step Time 39570000 79140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23211e+03 2.40309e+04 1.69387e+04 1.60296e+02 2.78721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37070e+04 -2.98121e+03 -1.47493e+05 5.98782e+02 -1.35433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51582e+04 -8.02748e+04 1.17299e+06 3.03672e+02 2.59258e+02 Constr. rmsd 3.40000e-06 DD step 39574999 vol min/aver 0.317 load imb.: force 6.0% pme mesh/force 1.190 Step Time 39575000 79150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38002e+03 2.38528e+04 1.70525e+04 1.63962e+02 2.78194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35820e+04 -2.25509e+03 -1.48638e+05 5.72972e+02 -1.35671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56359e+04 -8.00353e+04 1.17304e+06 3.06301e+02 -6.73074e+00 Constr. rmsd 3.24622e-06 DD step 39579999 vol min/aver 0.304 load imb.: force 9.6% pme mesh/force 1.196 Step Time 39580000 79160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31570e+03 2.38867e+04 1.69848e+04 1.63935e+02 2.83783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38932e+04 -1.93450e+03 -1.48742e+05 6.01956e+02 -1.35778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47827e+04 -8.09957e+04 1.17296e+06 3.01604e+02 -6.43706e+01 Constr. rmsd 3.18009e-06 DD step 39584999 vol min/aver 0.319 load imb.: force 4.9% pme mesh/force 1.206 Step Time 39585000 79170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22344e+03 2.41320e+04 1.69823e+04 1.44553e+02 2.83230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40601e+04 -2.55430e+03 -1.47530e+05 6.15519e+02 -1.35214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49677e+04 -8.02462e+04 1.17324e+06 3.02623e+02 4.15765e+01 Constr. rmsd 3.15491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39589999 vol min/aver 0.325! load imb.: force 6.7% pme mesh/force 1.225 Step Time 39590000 79180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21078e+03 2.40790e+04 1.68747e+04 1.32822e+02 2.70211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38976e+04 -2.82675e+03 -1.48258e+05 6.13024e+02 -1.36370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44137e+04 -8.19561e+04 1.17362e+06 2.99572e+02 -5.34399e+02 Constr. rmsd 3.08832e-06 DD step 39594999 vol min/aver 0.318 load imb.: force 8.0% pme mesh/force 1.191 Step Time 39595000 79190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32119e+03 2.39073e+04 1.68766e+04 1.71459e+02 2.83141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36127e+04 -3.01878e+03 -1.47632e+05 5.58236e+02 -1.35597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51034e+04 -8.04938e+04 1.17373e+06 3.03370e+02 -4.02396e+02 Constr. rmsd 3.12607e-06 DD step 39599999 vol min/aver 0.316 load imb.: force 9.8% pme mesh/force 1.245 Step Time 39600000 79200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42496e+03 2.38240e+04 1.68456e+04 1.80944e+02 2.78431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38858e+04 -2.62369e+03 -1.48094e+05 5.82569e+02 -1.35961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52067e+04 -8.07547e+04 1.17385e+06 3.03939e+02 -4.01236e+02 Constr. rmsd 3.15580e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39604999 vol min/aver 0.300! load imb.: force 6.2% pme mesh/force 1.205 Step Time 39605000 79210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25525e+03 2.41101e+04 1.67865e+04 1.69181e+02 2.74994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36143e+04 -2.65136e+03 -1.48114e+05 5.82607e+02 -1.35726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51954e+04 -8.05310e+04 1.17387e+06 3.03876e+02 1.03322e-01 Constr. rmsd 3.24985e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39609999 vol min/aver 0.299! load imb.: force 6.8% pme mesh/force 1.216 Step Time 39610000 79220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36844e+03 2.39154e+04 1.69967e+04 1.99808e+02 2.87424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36309e+04 -2.47969e+03 -1.48566e+05 5.87771e+02 -1.35735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53206e+04 -8.04140e+04 1.17410e+06 3.04565e+02 2.39378e+02 Constr. rmsd 3.14588e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39614999 vol min/aver 0.306! load imb.: force 7.9% pme mesh/force 1.213 Step Time 39615000 79230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35843e+03 2.44013e+04 1.68423e+04 1.74674e+02 2.91252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35276e+04 -1.86646e+03 -1.47827e+05 5.88389e+02 -1.33944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53245e+04 -7.86194e+04 1.17416e+06 3.04587e+02 2.08686e+02 Constr. rmsd 3.09974e-06 DD step 39619999 vol min/aver 0.317 load imb.: force 6.2% pme mesh/force 1.202 Step Time 39620000 79240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45543e+03 2.39776e+04 1.67530e+04 1.73302e+02 2.86781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37280e+04 -2.66019e+03 -1.47963e+05 5.88204e+02 -1.35536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46853e+04 -8.08502e+04 1.17429e+06 3.01068e+02 1.57276e+02 Constr. rmsd 3.15308e-06 DD step 39624999 vol min/aver 0.332 load imb.: force 5.7% pme mesh/force 1.172 Step Time 39625000 79250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18541e+03 2.38260e+04 1.69713e+04 1.75143e+02 2.75813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32064e+04 -2.08984e+03 -1.49449e+05 5.99120e+02 -1.36230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49226e+04 -8.13077e+04 1.17464e+06 3.02374e+02 -2.76867e+02 Constr. rmsd 3.16934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39629999 vol min/aver 0.301! load imb.: force 6.8% pme mesh/force 1.195 Step Time 39630000 79260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29786e+03 2.38608e+04 1.69017e+04 1.60409e+02 2.78491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32797e+04 -2.51261e+03 -1.48092e+05 6.10057e+02 -1.35269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46323e+04 -8.06363e+04 1.17479e+06 3.00776e+02 -4.22319e+02 Constr. rmsd 3.30593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39634999 vol min/aver 0.295! load imb.: force 6.9% pme mesh/force 1.178 Step Time 39635000 79270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44193e+03 2.36422e+04 1.66345e+04 1.79990e+02 2.84584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31748e+04 -2.12908e+03 -1.48744e+05 6.12058e+02 -1.35692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49346e+04 -8.07571e+04 1.17473e+06 3.02440e+02 1.47762e+02 Constr. rmsd 3.31090e-06 DD step 39639999 vol min/aver 0.313 load imb.: force 8.8% pme mesh/force 1.177 Step Time 39640000 79280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28607e+03 2.40376e+04 1.68402e+04 1.81141e+02 2.85815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35491e+04 -2.03091e+03 -1.48427e+05 6.06754e+02 -1.35197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51601e+04 -8.00374e+04 1.17490e+06 3.03682e+02 1.02860e+02 Constr. rmsd 3.16362e-06 DD step 39644999 vol min/aver 0.330 load imb.: force 8.3% pme mesh/force 1.210 Step Time 39645000 79290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41865e+03 2.44257e+04 1.68959e+04 2.23295e+02 2.78632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38220e+04 -2.10742e+03 -1.48209e+05 5.54895e+02 -1.34834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56189e+04 -7.92152e+04 1.17530e+06 3.06208e+02 -4.17495e+00 Constr. rmsd 3.23884e-06 DD step 39649999 vol min/aver 0.439 load imb.: force 7.1% pme mesh/force 1.203 Step Time 39650000 79300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42557e+03 2.36269e+04 1.67761e+04 1.71396e+02 2.89018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31488e+04 -2.50930e+03 -1.48248e+05 5.98245e+02 -1.35417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55904e+04 -7.98269e+04 1.17533e+06 3.06051e+02 -2.21333e+02 Constr. rmsd 3.00464e-06 DD step 39654999 vol min/aver 0.309 load imb.: force 5.8% pme mesh/force 1.200 Step Time 39655000 79310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36096e+03 2.42557e+04 1.68683e+04 1.51232e+02 2.79135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35533e+04 -2.62720e+03 -1.47977e+05 6.26580e+02 -1.35103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59157e+04 -7.91874e+04 1.17558e+06 3.07842e+02 1.42377e+02 Constr. rmsd 3.36115e-06 DD step 39659999 vol min/aver 0.346 load imb.: force 7.3% pme mesh/force 1.198 Step Time 39660000 79320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35614e+03 2.37861e+04 1.69008e+04 1.33720e+02 2.78937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37584e+04 -2.61464e+03 -1.48372e+05 5.69442e+02 -1.36209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47766e+04 -8.14329e+04 1.17595e+06 3.01571e+02 1.59684e+02 Constr. rmsd 3.07150e-06 DD step 39664999 vol min/aver 0.344 load imb.: force 6.1% pme mesh/force 1.195 Step Time 39665000 79330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58971e+03 2.36776e+04 1.68513e+04 1.84542e+02 2.81196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35319e+04 -2.03251e+03 -1.48384e+05 5.58725e+02 -1.35275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47709e+04 -8.05038e+04 1.17598e+06 3.01539e+02 1.75555e+02 Constr. rmsd 3.29955e-06 DD step 39669999 vol min/aver 0.336 load imb.: force 6.4% pme mesh/force 1.188 Step Time 39670000 79340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42125e+03 2.39116e+04 1.68587e+04 1.51993e+02 2.78932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37790e+04 -2.82844e+03 -1.47832e+05 5.87416e+02 -1.35719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49050e+04 -8.08136e+04 1.17577e+06 3.02278e+02 -4.35821e+02 Constr. rmsd 3.23426e-06 DD step 39674999 vol min/aver 0.319 load imb.: force 7.0% pme mesh/force 1.162 Step Time 39675000 79350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43018e+03 2.44191e+04 1.71379e+04 2.02631e+02 2.82134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38718e+04 -1.83348e+03 -1.48269e+05 5.82966e+02 -1.34380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47456e+04 -7.96342e+04 1.17614e+06 3.01400e+02 -1.17729e+01 Constr. rmsd 3.04025e-06 DD step 39679999 vol min/aver 0.313 load imb.: force 5.9% pme mesh/force 1.206 Step Time 39680000 79360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23705e+03 2.40906e+04 1.69527e+04 1.73134e+02 2.89116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39531e+04 -2.12023e+03 -1.48773e+05 6.17008e+02 -1.35885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51800e+04 -8.07045e+04 1.17629e+06 3.03792e+02 -3.26138e+01 Constr. rmsd 3.23347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39684999 vol min/aver 0.294! load imb.: force 6.2% pme mesh/force 1.191 Step Time 39685000 79370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33334e+03 2.37190e+04 1.69841e+04 1.48061e+02 2.83816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38067e+04 -3.29388e+03 -1.47301e+05 5.69874e+02 -1.35809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46273e+04 -8.11819e+04 1.17638e+06 3.00749e+02 -4.16386e+02 Constr. rmsd 3.01150e-06 DD step 39689999 vol min/aver 0.319 load imb.: force 6.9% pme mesh/force 1.213 Step Time 39690000 79380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34709e+03 2.38075e+04 1.69566e+04 1.95638e+02 2.89997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35026e+04 -2.88635e+03 -1.47384e+05 6.04888e+02 -1.34961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46390e+04 -8.03218e+04 1.17668e+06 3.00813e+02 -2.44650e+01 Constr. rmsd 3.14841e-06 DD step 39694999 vol min/aver 0.354 load imb.: force 7.0% pme mesh/force 1.202 Step Time 39695000 79390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15306e+03 2.40941e+04 1.69388e+04 1.72150e+02 2.89439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38703e+04 -2.28236e+03 -1.48181e+05 6.24338e+02 -1.35457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65007e+04 -7.89566e+04 1.17678e+06 3.11063e+02 4.70395e+01 Constr. rmsd 3.29073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39699999 vol min/aver 0.307! load imb.: force 6.0% pme mesh/force 1.197 Step Time 39700000 79400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53476e+03 2.40022e+04 1.67185e+04 1.61276e+02 2.79546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35575e+04 -2.44861e+03 -1.47782e+05 5.99036e+02 -1.34977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51925e+04 -7.97843e+04 1.17692e+06 3.03860e+02 -2.61686e+02 Constr. rmsd 3.13958e-06 DD step 39704999 vol min/aver 0.327 load imb.: force 8.7% pme mesh/force 1.147 Step Time 39705000 79410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34074e+03 2.39353e+04 1.68971e+04 1.65636e+02 2.74925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36427e+04 -2.23973e+03 -1.48559e+05 5.67719e+02 -1.35786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55770e+04 -8.02089e+04 1.17713e+06 3.05977e+02 1.14125e+02 Constr. rmsd 3.34178e-06 DD step 39709999 vol min/aver 0.337 load imb.: force 5.6% pme mesh/force 1.233 Step Time 39710000 79420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33427e+03 2.37090e+04 1.67612e+04 1.77966e+02 2.82496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39072e+04 -2.49987e+03 -1.48142e+05 5.56354e+02 -1.36186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51464e+04 -8.10392e+04 1.17733e+06 3.03607e+02 -6.51323e+01 Constr. rmsd 3.11949e-06 DD step 39714999 vol min/aver 0.314 load imb.: force 5.1% pme mesh/force 1.209 Step Time 39715000 79430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52267e+03 2.38324e+04 1.68922e+04 1.59001e+02 2.87829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31953e+04 -9.94579e+02 -1.49241e+05 5.86619e+02 -1.34560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49826e+04 -7.95772e+04 1.17741e+06 3.02704e+02 4.38748e+02 Constr. rmsd 3.24778e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39719999 vol min/aver 0.305! load imb.: force 8.5% pme mesh/force 1.209 Step Time 39720000 79440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46589e+03 2.42327e+04 1.68939e+04 1.83921e+02 2.88593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39222e+04 -2.34316e+03 -1.48041e+05 6.14580e+02 -1.35030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45574e+04 -8.04725e+04 1.17784e+06 3.00364e+02 5.84376e+02 Constr. rmsd 3.27223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39724999 vol min/aver 0.324! load imb.: force 7.0% pme mesh/force 1.230 Step Time 39725000 79450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56660e+03 2.40484e+04 1.70157e+04 1.46709e+02 2.77485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37003e+04 -2.16209e+03 -1.48840e+05 5.66869e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55494e+04 -8.00333e+04 1.17778e+06 3.05825e+02 -3.15534e+02 Constr. rmsd 3.36657e-06 DD step 39729999 vol min/aver 0.365 load imb.: force 6.6% pme mesh/force 1.173 Step Time 39730000 79460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28608e+03 2.44748e+04 1.68455e+04 1.83393e+02 2.82772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36005e+04 -2.95444e+03 -1.46371e+05 6.01771e+02 -1.33706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59733e+04 -7.77331e+04 1.17779e+06 3.08159e+02 1.21354e+02 Constr. rmsd 3.33284e-06 DD step 39734999 vol min/aver 0.306 load imb.: force 23.7% pme mesh/force 1.048 Step Time 39735000 79470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37016e+03 2.40273e+04 1.69688e+04 1.63759e+02 2.77667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37993e+04 -2.53314e+03 -1.47425e+05 5.80261e+02 -1.34871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48633e+04 -8.00072e+04 1.17774e+06 3.02048e+02 -5.80858e+02 Constr. rmsd 3.30003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39739999 vol min/aver 0.304! load imb.: force 6.8% pme mesh/force 1.206 Step Time 39740000 79480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22106e+03 2.41428e+04 1.69636e+04 1.94724e+02 2.84329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34166e+04 -1.99158e+03 -1.48628e+05 6.31790e+02 -1.35039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57522e+04 -7.92872e+04 1.17803e+06 3.06942e+02 -9.25751e+01 Constr. rmsd 3.27332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39744999 vol min/aver 0.305! load imb.: force 7.7% pme mesh/force 1.198 Step Time 39745000 79490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45248e+03 2.36189e+04 1.69830e+04 1.31121e+02 2.82183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33185e+04 -1.72521e+03 -1.49657e+05 5.84315e+02 -1.36109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54491e+04 -8.06603e+04 1.17857e+06 3.05273e+02 6.96366e+00 Constr. rmsd 3.29766e-06 DD step 39749999 vol min/aver 0.325 load imb.: force 4.5% pme mesh/force 1.214 Step Time 39750000 79500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23177e+03 2.37871e+04 1.69169e+04 1.91158e+02 2.91104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33583e+04 -2.14221e+03 -1.48963e+05 6.12278e+02 -1.35813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50751e+04 -8.07378e+04 1.17860e+06 3.03214e+02 7.25416e+01 Constr. rmsd 3.28005e-06 DD step 39754999 vol min/aver 0.331 load imb.: force 5.5% pme mesh/force 1.211 Step Time 39755000 79510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31549e+03 2.38857e+04 1.68839e+04 1.87410e+02 2.85969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33808e+04 -2.28761e+03 -1.48903e+05 5.81376e+02 -1.35858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52965e+04 -8.05616e+04 1.17893e+06 3.04433e+02 -1.82295e+02 Constr. rmsd 3.07686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39759999 vol min/aver 0.291! load imb.: force 6.2% pme mesh/force 1.202 Step Time 39760000 79520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48901e+03 2.35255e+04 1.68446e+04 1.91969e+02 2.93869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31762e+04 -2.70319e+03 -1.48011e+05 5.48227e+02 -1.35353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48116e+04 -8.05413e+04 1.17890e+06 3.01763e+02 4.02799e+02 Constr. rmsd 3.22519e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39764999 vol min/aver 0.282! load imb.: force 7.2% pme mesh/force 1.175 Step Time 39765000 79530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54245e+03 2.44606e+04 1.68764e+04 1.58891e+02 2.77062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35782e+04 -2.45785e+03 -1.47765e+05 5.55514e+02 -1.34436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58478e+04 -7.85885e+04 1.17903e+06 3.07468e+02 8.01441e+01 Constr. rmsd 3.15149e-06 DD step 39769999 vol min/aver 0.322 load imb.: force 6.5% pme mesh/force 1.228 Step Time 39770000 79540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28640e+03 2.41410e+04 1.69301e+04 1.89884e+02 2.78230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36029e+04 -2.15565e+03 -1.48907e+05 5.69598e+02 -1.35766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55392e+04 -8.02271e+04 1.17928e+06 3.05769e+02 4.78506e+01 Constr. rmsd 3.06445e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39774999 vol min/aver 0.288! load imb.: force 8.3% pme mesh/force 1.180 Step Time 39775000 79550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23121e+03 2.42761e+04 1.68223e+04 1.84623e+02 2.97256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34282e+04 -2.09373e+03 -1.49586e+05 5.96451e+02 -1.36025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56591e+04 -8.03654e+04 1.17969e+06 3.06429e+02 8.11751e+02 Constr. rmsd 3.33146e-06 DD step 39779999 vol min/aver 0.305 load imb.: force 8.4% pme mesh/force 1.194 Step Time 39780000 79560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47872e+03 2.37776e+04 1.67881e+04 1.53459e+02 2.72862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30303e+04 -2.36693e+03 -1.49294e+05 5.83304e+02 -1.36182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43390e+04 -8.18428e+04 1.17968e+06 2.99161e+02 -4.98169e+02 Constr. rmsd 3.16246e-06 DD step 39784999 vol min/aver 0.308 load imb.: force 5.3% pme mesh/force 1.212 Step Time 39785000 79570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32787e+03 2.40806e+04 1.68851e+04 1.51585e+02 2.82732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33325e+04 -2.78898e+03 -1.48366e+05 6.01144e+02 -1.35614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49889e+04 -8.06251e+04 1.17981e+06 3.02739e+02 -3.76106e+02 Constr. rmsd 3.27371e-06 DD step 39789999 vol min/aver 0.322 load imb.: force 5.7% pme mesh/force 1.209 Step Time 39790000 79580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31739e+03 2.44254e+04 1.68207e+04 1.62030e+02 2.76208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35345e+04 -1.88045e+03 -1.49093e+05 5.64497e+02 -1.35456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45621e+04 -8.08940e+04 1.18002e+06 3.00389e+02 1.42111e+02 Constr. rmsd 3.11594e-06 DD step 39794999 vol min/aver 0.317 load imb.: force 6.3% pme mesh/force 1.206 Step Time 39795000 79590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30414e+03 2.44785e+04 1.68041e+04 1.74673e+02 2.71226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34676e+04 -2.23932e+03 -1.48745e+05 5.65865e+02 -1.35412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56026e+04 -7.98096e+04 1.17984e+06 3.06118e+02 3.41460e+01 Constr. rmsd 3.10331e-06 DD step 39799999 vol min/aver 0.341 load imb.: force 7.1% pme mesh/force 1.163 Step Time 39800000 79600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29935e+03 2.38652e+04 1.68407e+04 1.53484e+02 2.82332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34156e+04 -2.88838e+03 -1.48609e+05 5.88088e+02 -1.36343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43594e+04 -8.19834e+04 1.18015e+06 2.99274e+02 -4.38781e+02 Constr. rmsd 3.20831e-06 DD step 39804999 vol min/aver 0.314 load imb.: force 5.8% pme mesh/force 1.216 Step Time 39805000 79610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56513e+03 2.39849e+04 1.67852e+04 1.49093e+02 2.85270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34023e+04 -2.03507e+03 -1.48308e+05 5.78717e+02 -1.34830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50415e+04 -7.97883e+04 1.18017e+06 3.03029e+02 9.11637e+01 Constr. rmsd 3.11233e-06 DD step 39809999 vol min/aver 0.329 load imb.: force 5.5% pme mesh/force 1.217 Step Time 39810000 79620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37667e+03 2.38223e+04 1.68888e+04 1.74494e+02 2.79176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33323e+04 -2.53338e+03 -1.48842e+05 5.95326e+02 -1.36059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47408e+04 -8.13180e+04 1.18051e+06 3.01373e+02 -1.65529e+02 Constr. rmsd 3.12124e-06 DD step 39814999 vol min/aver 0.367 load imb.: force 6.7% pme mesh/force 1.182 Step Time 39815000 79630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42778e+03 2.40176e+04 1.69197e+04 1.72090e+02 2.76021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36826e+04 -2.51640e+03 -1.47672e+05 5.81379e+02 -1.34992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56505e+04 -7.93419e+04 1.18058e+06 3.06382e+02 4.61436e+02 Constr. rmsd 3.24851e-06 DD step 39819999 vol min/aver 0.367 load imb.: force 7.0% pme mesh/force 1.183 Step Time 39820000 79640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31781e+03 2.41691e+04 1.68467e+04 2.07709e+02 2.79491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35810e+04 -2.16616e+03 -1.48368e+05 6.02555e+02 -1.35176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44891e+04 -8.06872e+04 1.18087e+06 2.99987e+02 -1.19461e+02 Constr. rmsd 3.15764e-06 DD step 39824999 vol min/aver 0.512 load imb.: force 6.3% pme mesh/force 1.188 Step Time 39825000 79650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40471e+03 2.38301e+04 1.68087e+04 1.55754e+02 2.84215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31706e+04 -2.49028e+03 -1.48480e+05 6.03598e+02 -1.35496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44608e+04 -8.10356e+04 1.18103e+06 2.99832e+02 -2.29360e+01 Constr. rmsd 3.25096e-06 DD step 39829999 vol min/aver 0.327 load imb.: force 5.4% pme mesh/force 1.199 Step Time 39830000 79660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34590e+03 2.38687e+04 1.67794e+04 1.78500e+02 2.88666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34950e+04 -2.39235e+03 -1.48463e+05 5.41917e+02 -1.35749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54178e+04 -8.03312e+04 1.18112e+06 3.05101e+02 3.80988e+02 Constr. rmsd 3.07938e-06 DD step 39834999 vol min/aver 0.323 load imb.: force 8.5% pme mesh/force 1.186 Step Time 39835000 79670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28685e+03 2.39177e+04 1.68078e+04 1.57790e+02 2.88441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33670e+04 -2.10554e+03 -1.48907e+05 5.85963e+02 -1.35740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47302e+04 -8.10093e+04 1.18130e+06 3.01315e+02 4.78119e+02 Constr. rmsd 3.22521e-06 DD step 39839999 vol min/aver 0.375 load imb.: force 6.1% pme mesh/force 1.174 Step Time 39840000 79680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28548e+03 2.40509e+04 1.68917e+04 1.64799e+02 2.81957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32806e+04 -2.22889e+03 -1.49550e+05 5.93277e+02 -1.36254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46004e+04 -8.16538e+04 1.18151e+06 3.00601e+02 -2.15241e+02 Constr. rmsd 3.09008e-06 DD step 39844999 vol min/aver 0.486 load imb.: force 6.3% pme mesh/force 1.207 Step Time 39845000 79690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37303e+03 2.38018e+04 1.69765e+04 1.73358e+02 2.80914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34563e+04 -2.35295e+03 -1.48370e+05 6.11639e+02 -1.35434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47714e+04 -8.06627e+04 1.18162e+06 3.01542e+02 1.89490e+02 Constr. rmsd 3.23801e-06 DD step 39849999 vol min/aver 0.363 load imb.: force 7.4% pme mesh/force 1.176 Step Time 39850000 79700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29242e+03 2.39992e+04 1.69835e+04 1.89860e+02 2.78559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34221e+04 -2.14578e+03 -1.48861e+05 5.61769e+02 -1.35617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51803e+04 -8.04363e+04 1.18167e+06 3.03793e+02 -4.18279e+01 Constr. rmsd 3.24840e-06 DD step 39854999 vol min/aver 0.350 load imb.: force 5.9% pme mesh/force 1.220 Step Time 39855000 79710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47656e+03 2.40873e+04 1.69078e+04 1.75924e+02 2.88847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34738e+04 -2.40219e+03 -1.48669e+05 5.65970e+02 -1.35443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53922e+04 -8.00508e+04 1.18191e+06 3.04960e+02 -2.19575e+02 Constr. rmsd 3.13976e-06 DD step 39859999 vol min/aver 0.384 load imb.: force 5.1% pme mesh/force 1.197 Step Time 39860000 79720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32039e+03 2.41633e+04 1.69805e+04 1.87350e+02 2.84009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36157e+04 -3.16385e+03 -1.46942e+05 5.92498e+02 -1.34637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55560e+04 -7.90809e+04 1.18201e+06 3.05862e+02 1.69102e+02 Constr. rmsd 3.10006e-06 DD step 39864999 vol min/aver 0.350 load imb.: force 6.7% pme mesh/force 1.215 Step Time 39865000 79730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51317e+03 2.42233e+04 1.67736e+04 1.52327e+02 2.86350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30350e+04 -2.92686e+03 -1.48016e+05 5.84223e+02 -1.34867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53095e+04 -7.95579e+04 1.18233e+06 3.04505e+02 -2.10894e+02 Constr. rmsd 3.29024e-06 DD step 39869999 vol min/aver 0.359 load imb.: force 5.6% pme mesh/force 1.177 Step Time 39870000 79740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23725e+03 2.40340e+04 1.69271e+04 1.52846e+02 2.89312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30248e+04 -2.31053e+03 -1.49727e+05 5.68389e+02 -1.36249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53354e+04 -8.09138e+04 1.18235e+06 3.04647e+02 -2.07126e+02 Constr. rmsd 3.16994e-06 DD step 39874999 vol min/aver 0.400 load imb.: force 7.8% pme mesh/force 1.186 Step Time 39875000 79750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31501e+03 2.40909e+04 1.67998e+04 1.87468e+02 2.82027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30997e+04 -1.61057e+03 -1.50155e+05 5.50748e+02 -1.36101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45357e+04 -8.15654e+04 1.18247e+06 3.00244e+02 3.85268e+02 Constr. rmsd 3.10450e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39879999 vol min/aver 0.397! load imb.: force 5.6% pme mesh/force 1.183 Step Time 39880000 79760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36512e+03 2.41273e+04 1.69217e+04 1.43461e+02 2.75100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33295e+04 -2.47516e+03 -1.48509e+05 5.44906e+02 -1.35460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46724e+04 -8.07875e+04 1.18264e+06 3.00997e+02 -5.41849e+01 Constr. rmsd 3.19598e-06 DD step 39884999 vol min/aver 0.336 load imb.: force 8.8% pme mesh/force 1.210 Step Time 39885000 79770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21832e+03 2.41730e+04 1.70501e+04 1.94319e+02 2.81706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35582e+04 -2.62164e+03 -1.48113e+05 5.81661e+02 -1.35259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50521e+04 -8.02067e+04 1.18282e+06 3.03087e+02 4.05574e+01 Constr. rmsd 3.19572e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39889999 vol min/aver 0.319! load imb.: force 6.5% pme mesh/force 1.190 Step Time 39890000 79780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43074e+03 2.39312e+04 1.69323e+04 1.71415e+02 2.75845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38147e+04 -2.87388e+03 -1.47559e+05 5.77024e+02 -1.35446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47772e+04 -8.06688e+04 1.18307e+06 3.01574e+02 1.12205e+02 Constr. rmsd 3.26947e-06 DD step 39894999 vol min/aver 0.323 load imb.: force 7.3% pme mesh/force 1.194 Step Time 39895000 79790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30851e+03 2.42355e+04 1.69977e+04 1.96501e+02 2.84915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35901e+04 -2.46219e+03 -1.48128e+05 6.00660e+02 -1.34992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49449e+04 -8.00469e+04 1.18317e+06 3.02497e+02 1.48921e+02 Constr. rmsd 3.11086e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39899999 vol min/aver 0.299! load imb.: force 5.7% pme mesh/force 1.194 Step Time 39900000 79800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38829e+03 2.37805e+04 1.69209e+04 1.65921e+02 2.80284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39637e+04 -1.97687e+03 -1.48326e+05 5.76035e+02 -1.35632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43977e+04 -8.12342e+04 1.18319e+06 2.99485e+02 1.26249e+02 Constr. rmsd 3.11734e-06 DD step 39904999 vol min/aver 0.312 load imb.: force 6.9% pme mesh/force 1.231 Step Time 39905000 79810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36605e+03 2.40149e+04 1.69575e+04 2.09781e+02 2.78712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35898e+04 -2.28911e+03 -1.48288e+05 6.06132e+02 -1.35225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53300e+04 -7.98954e+04 1.18311e+06 3.04617e+02 1.38578e+02 Constr. rmsd 3.26139e-06 DD step 39909999 vol min/aver 0.312 load imb.: force 9.4% pme mesh/force 1.225 Step Time 39910000 79820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56449e+03 2.42979e+04 1.67358e+04 1.57756e+02 2.78648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32121e+04 -1.22514e+03 -1.49814e+05 5.61989e+02 -1.35147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52340e+04 -7.99128e+04 1.18363e+06 3.04089e+02 5.92102e+02 Constr. rmsd 3.23854e-06 DD step 39914999 vol min/aver 0.337 load imb.: force 11.5% pme mesh/force 1.218 Step Time 39915000 79830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45614e+03 2.37215e+04 1.67684e+04 1.94169e+02 2.84724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33776e+04 -2.28842e+03 -1.48159e+05 5.41815e+02 -1.35296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47222e+04 -8.05733e+04 1.18354e+06 3.01271e+02 1.13572e+02 Constr. rmsd 3.23937e-06 DD step 39919999 vol min/aver 0.325 load imb.: force 7.0% pme mesh/force 1.207 Step Time 39920000 79840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47154e+03 2.38919e+04 1.67980e+04 1.75469e+02 2.86304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32802e+04 -2.78218e+03 -1.48163e+05 6.01767e+02 -1.35423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54466e+04 -7.99767e+04 1.18396e+06 3.05259e+02 1.61048e+02 Constr. rmsd 3.21841e-06 DD step 39924999 vol min/aver 0.341 load imb.: force 6.4% pme mesh/force 1.232 Step Time 39925000 79850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44918e+03 2.42402e+04 1.68961e+04 1.96737e+02 2.85813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34168e+04 -2.08427e+03 -1.48253e+05 6.04423e+02 -1.34509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56050e+04 -7.89044e+04 1.18397e+06 3.06131e+02 3.84342e+02 Constr. rmsd 3.20977e-06 DD step 39929999 vol min/aver 0.327 load imb.: force 7.5% pme mesh/force 1.181 Step Time 39930000 79860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47307e+03 2.38422e+04 1.70248e+04 2.04567e+02 2.76881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36360e+04 -1.38620e+03 -1.49069e+05 5.43807e+02 -1.35234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51042e+04 -8.01301e+04 1.18400e+06 3.03374e+02 -5.72864e+00 Constr. rmsd 3.02288e-06 DD step 39934999 vol min/aver 0.323 load imb.: force 7.4% pme mesh/force 1.180 Step Time 39935000 79870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40611e+03 2.38968e+04 1.68219e+04 1.89310e+02 2.75555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31263e+04 -2.50226e+03 -1.48870e+05 5.99583e+02 -1.35829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46891e+04 -8.11398e+04 1.18415e+06 3.01089e+02 -5.26520e+02 Constr. rmsd 3.11348e-06 DD step 39939999 vol min/aver 0.319 load imb.: force 5.5% pme mesh/force 1.228 Step Time 39940000 79880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53785e+03 2.41194e+04 1.71373e+04 1.74150e+02 2.82510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32540e+04 -2.49734e+03 -1.47029e+05 5.89247e+02 -1.33397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52546e+04 -7.81429e+04 1.18415e+06 3.04202e+02 1.01099e+02 Constr. rmsd 3.26193e-06 DD step 39944999 vol min/aver 0.356 load imb.: force 4.9% pme mesh/force 1.229 Step Time 39945000 79890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44254e+03 2.39696e+04 1.69282e+04 1.34799e+02 2.85067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35613e+04 -2.58191e+03 -1.48079e+05 6.04108e+02 -1.35292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50372e+04 -8.02547e+04 1.18457e+06 3.03005e+02 3.17441e+02 Constr. rmsd 3.25511e-06 DD step 39949999 vol min/aver 0.420 load imb.: force 7.8% pme mesh/force 1.206 Step Time 39950000 79900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40531e+03 2.42094e+04 1.70805e+04 1.50378e+02 2.73461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38427e+04 -2.31747e+03 -1.47958e+05 5.71255e+02 -1.34966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49215e+04 -8.00447e+04 1.18481e+06 3.02369e+02 -2.13539e+02 Constr. rmsd 3.29706e-06 DD step 39954999 vol min/aver 0.326 load imb.: force 6.1% pme mesh/force 1.270 Step Time 39955000 79910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45981e+03 2.41389e+04 1.70121e+04 1.82066e+02 2.72592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39848e+04 -2.36539e+03 -1.48214e+05 5.93039e+02 -1.35452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48770e+04 -8.05751e+04 1.18478e+06 3.02124e+02 -3.70470e+02 Constr. rmsd 3.13689e-06 DD step 39959999 vol min/aver 0.321 load imb.: force 8.1% pme mesh/force 1.223 Step Time 39960000 79920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41785e+03 2.42254e+04 1.69735e+04 1.58703e+02 2.88521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36517e+04 -2.34978e+03 -1.48630e+05 5.56970e+02 -1.35414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53435e+04 -8.00708e+04 1.18511e+06 3.04692e+02 4.67235e+02 Constr. rmsd 3.05315e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 39964999 vol min/aver 0.303! load imb.: force 6.8% pme mesh/force 1.195 Step Time 39965000 79930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34134e+03 2.41380e+04 1.71174e+04 1.40575e+02 2.79087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34956e+04 -2.80262e+03 -1.47724e+05 6.26698e+02 -1.34868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45900e+04 -8.02775e+04 1.18515e+06 3.00544e+02 -3.60000e+02 Constr. rmsd 3.04058e-06 DD step 39969999 vol min/aver 0.342 load imb.: force 6.5% pme mesh/force 1.251 Step Time 39970000 79940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44293e+03 2.38779e+04 1.69831e+04 1.52340e+02 2.87108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33772e+04 -1.88150e+03 -1.49242e+05 5.72930e+02 -1.35601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48256e+04 -8.07750e+04 1.18555e+06 3.01840e+02 1.11554e+01 Constr. rmsd 3.15740e-06 DD step 39974999 vol min/aver 0.322 load imb.: force 4.5% pme mesh/force 1.223 Step Time 39975000 79950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27876e+03 2.42830e+04 1.69765e+04 1.75165e+02 2.71318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37264e+04 -2.16901e+03 -1.48433e+05 5.61182e+02 -1.35341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44404e+04 -8.09004e+04 1.18555e+06 2.99720e+02 -2.35726e+02 Constr. rmsd 3.10214e-06 DD step 39979999 vol min/aver 0.310 load imb.: force 5.7% pme mesh/force 1.180 Step Time 39980000 79960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41823e+03 2.38970e+04 1.69586e+04 1.45835e+02 2.87416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34661e+04 -2.77311e+03 -1.48412e+05 5.83356e+02 -1.35774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50840e+04 -8.06903e+04 1.18578e+06 3.03263e+02 1.19705e+02 Constr. rmsd 3.49085e-06 DD step 39984999 vol min/aver 0.335 load imb.: force 7.0% pme mesh/force 1.225 Step Time 39985000 79970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20681e+03 2.37563e+04 1.68637e+04 2.01456e+02 2.74107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35359e+04 -2.03206e+03 -1.50154e+05 5.85452e+02 -1.37367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47331e+04 -8.26340e+04 1.18616e+06 3.01331e+02 -1.10236e+02 Constr. rmsd 3.09658e-06 DD step 39989999 vol min/aver 0.312 load imb.: force 6.6% pme mesh/force 1.214 Step Time 39990000 79980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37654e+03 2.42485e+04 1.70592e+04 1.55888e+02 2.77889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36579e+04 -2.54054e+03 -1.48507e+05 5.98779e+02 -1.35488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49010e+04 -8.05865e+04 1.18612e+06 3.02255e+02 -3.23964e+01 Constr. rmsd 3.23199e-06 DD step 39994999 vol min/aver 0.310 load imb.: force 5.6% pme mesh/force 1.180 Step Time 39995000 79990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26730e+03 2.38512e+04 1.68300e+04 1.86450e+02 2.85663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33120e+04 -1.99449e+03 -1.49199e+05 6.02335e+02 -1.35911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48404e+04 -8.10711e+04 1.18630e+06 3.01922e+02 7.66367e+02 Constr. rmsd 3.09916e-06 DD step 39999999 vol min/aver 0.357 load imb.: force 4.3% pme mesh/force 1.224 Step Time 40000000 80000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47027e+03 2.43397e+04 1.68043e+04 1.78384e+02 2.73993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35954e+04 -2.40886e+03 -1.48811e+05 6.26569e+02 -1.35656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45391e+04 -8.11170e+04 1.18650e+06 3.00263e+02 -7.33286e+01 Constr. rmsd 3.00243e-06 DD step 40004999 vol min/aver 0.321 load imb.: force 10.1% pme mesh/force 1.212 Step Time 40005000 80010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49361e+03 2.41050e+04 1.70110e+04 1.72630e+02 2.84108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34874e+04 -2.30535e+03 -1.48442e+05 5.84146e+02 -1.35028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47761e+04 -8.02514e+04 1.18675e+06 3.01568e+02 -1.16707e+02 Constr. rmsd 3.10421e-06 DD step 40009999 vol min/aver 0.320 load imb.: force 6.4% pme mesh/force 1.173 Step Time 40010000 80020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53102e+03 2.44767e+04 1.70488e+04 2.08980e+02 2.78152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35639e+04 -2.63677e+03 -1.47947e+05 5.71759e+02 -1.34529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51746e+04 -7.93539e+04 1.18672e+06 3.03762e+02 -1.16842e+01 Constr. rmsd 3.13033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40014999 vol min/aver 0.304! load imb.: force 7.9% pme mesh/force 1.177 Step Time 40015000 80030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25290e+03 2.35683e+04 1.68960e+04 1.59956e+02 2.76284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36019e+04 -2.45703e+03 -1.49611e+05 5.58467e+02 -1.37471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50680e+04 -8.24032e+04 1.18692e+06 3.03175e+02 -1.52673e+01 Constr. rmsd 3.17530e-06 DD step 40019999 vol min/aver 0.320 load imb.: force 5.7% pme mesh/force 1.181 Step Time 40020000 80040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33665e+03 2.42688e+04 1.70271e+04 1.30286e+02 2.79724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37142e+04 -2.83623e+03 -1.48067e+05 6.01484e+02 -1.35456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40373e+04 -8.14186e+04 1.18702e+06 2.97500e+02 -2.87036e+01 Constr. rmsd 3.17985e-06 DD step 40024999 vol min/aver 0.318 load imb.: force 6.6% pme mesh/force 1.242 Step Time 40025000 80050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31175e+03 2.42313e+04 1.68820e+04 1.61591e+02 2.78304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35306e+04 -2.95555e+03 -1.47526e+05 5.48628e+02 -1.35093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46124e+04 -8.04810e+04 1.18716e+06 3.00667e+02 -5.24140e+02 Constr. rmsd 3.23978e-06 DD step 40029999 vol min/aver 0.315 load imb.: force 4.5% pme mesh/force 1.231 Step Time 40030000 80060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39701e+03 2.39066e+04 1.69543e+04 1.40368e+02 2.77969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31129e+04 -2.28990e+03 -1.49291e+05 5.42986e+02 -1.35973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47338e+04 -8.12387e+04 1.18742e+06 3.01335e+02 -3.16116e+02 Constr. rmsd 3.04269e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40034999 vol min/aver 0.293! load imb.: force 6.1% pme mesh/force 1.220 Step Time 40035000 80070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45306e+03 2.41582e+04 1.71381e+04 1.88040e+02 2.84490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33348e+04 -1.65111e+03 -1.49207e+05 5.92025e+02 -1.34818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51005e+04 -7.97179e+04 1.18744e+06 3.03354e+02 -1.91881e+02 Constr. rmsd 3.18023e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40039999 vol min/aver 0.296! load imb.: force 8.0% pme mesh/force 1.221 Step Time 40040000 80080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39185e+03 2.40209e+04 1.67769e+04 1.56770e+02 2.86343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34518e+04 -2.27871e+03 -1.49122e+05 6.10849e+02 -1.36032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48784e+04 -8.11534e+04 1.18770e+06 3.02131e+02 5.13595e+02 Constr. rmsd 3.07885e-06 DD step 40044999 vol min/aver 0.342 load imb.: force 6.2% pme mesh/force 1.229 Step Time 40045000 80090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27914e+03 2.41063e+04 1.70165e+04 1.79963e+02 2.78917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40885e+04 -1.87493e+03 -1.48647e+05 5.72309e+02 -1.35667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47156e+04 -8.09514e+04 1.18777e+06 3.01235e+02 3.96094e+02 Constr. rmsd 3.09806e-06 DD step 40049999 vol min/aver 0.345 load imb.: force 12.6% pme mesh/force 1.218 Step Time 40050000 80100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33622e+03 2.42221e+04 1.67866e+04 1.76463e+02 2.68072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36967e+04 -2.86072e+03 -1.47538e+05 5.69814e+02 -1.35323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52998e+04 -8.00233e+04 1.18775e+06 3.04451e+02 -5.59867e+02 Constr. rmsd 3.21299e-06 DD step 40054999 vol min/aver 0.325 load imb.: force 8.2% pme mesh/force 1.190 Step Time 40055000 80110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41924e+03 2.39538e+04 1.70351e+04 1.90217e+02 2.90430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38878e+04 -2.10026e+03 -1.48085e+05 5.85568e+02 -1.34985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48586e+04 -8.01263e+04 1.18814e+06 3.02022e+02 3.34011e+02 Constr. rmsd 3.24455e-06 DD step 40059999 vol min/aver 0.332 load imb.: force 6.5% pme mesh/force 1.210 Step Time 40060000 80120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30753e+03 2.40531e+04 1.69768e+04 1.34142e+02 2.75747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37991e+04 -2.07351e+03 -1.48008e+05 5.92212e+02 -1.35060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51238e+04 -7.99359e+04 1.18833e+06 3.03482e+02 2.30902e+02 Constr. rmsd 3.10265e-06 DD step 40064999 vol min/aver 0.355 load imb.: force 8.9% pme mesh/force 1.253 Step Time 40065000 80130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24295e+03 2.41191e+04 1.67886e+04 1.76002e+02 2.81322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33469e+04 -2.29120e+03 -1.48925e+05 5.56468e+02 -1.35866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47467e+04 -8.11196e+04 1.18855e+06 3.01406e+02 -3.80604e+01 Constr. rmsd 3.08770e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40069999 vol min/aver 0.323! load imb.: force 6.4% pme mesh/force 1.224 Step Time 40070000 80140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47001e+03 2.40719e+04 1.70487e+04 1.97019e+02 2.87609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38491e+04 -2.24951e+03 -1.48480e+05 5.46581e+02 -1.35368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45020e+04 -8.08661e+04 1.18860e+06 3.00059e+02 3.21151e+02 Constr. rmsd 3.10109e-06 DD step 40074999 vol min/aver 0.346 load imb.: force 7.6% pme mesh/force 1.155 Step Time 40075000 80150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49495e+03 2.41663e+04 1.70651e+04 1.78772e+02 2.84118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34472e+04 -2.26916e+03 -1.48508e+05 5.60130e+02 -1.34918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52933e+04 -7.96250e+04 1.18883e+06 3.04415e+02 -2.31061e+02 Constr. rmsd 3.19696e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40079999 vol min/aver 0.303! load imb.: force 5.4% pme mesh/force 1.176 Step Time 40080000 80160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48355e+03 2.39914e+04 1.68566e+04 1.97892e+02 2.72086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33440e+04 -2.44133e+03 -1.47842e+05 5.32556e+02 -1.34844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47826e+04 -8.00615e+04 1.18915e+06 3.01604e+02 -3.43104e+02 Constr. rmsd 3.28044e-06 DD step 40084999 vol min/aver 0.329 load imb.: force 4.6% pme mesh/force 1.225 Step Time 40085000 80170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52162e+03 2.41568e+04 1.69402e+04 1.95005e+02 2.76489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35932e+04 -3.12078e+03 -1.47324e+05 5.50452e+02 -1.34909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47009e+04 -8.02081e+04 1.18905e+06 3.01154e+02 -1.52810e+02 Constr. rmsd 3.37879e-06 DD step 40089999 vol min/aver 0.374 load imb.: force 5.7% pme mesh/force 1.231 Step Time 40090000 80180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31082e+03 2.37657e+04 1.69255e+04 1.48643e+02 2.92654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33992e+04 -2.57228e+03 -1.48251e+05 5.97323e+02 -1.35548e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43798e+04 -8.11686e+04 1.18934e+06 2.99386e+02 2.16234e+02 Constr. rmsd 3.09611e-06 DD step 40094999 vol min/aver 0.335 load imb.: force 8.3% pme mesh/force 1.231 Step Time 40095000 80190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36620e+03 2.36377e+04 1.68631e+04 1.38426e+02 2.76942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37582e+04 -1.94555e+03 -1.48624e+05 5.65029e+02 -1.35987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47265e+04 -8.12610e+04 1.18953e+06 3.01295e+02 3.53361e+02 Constr. rmsd 3.21524e-06 DD step 40099999 vol min/aver 0.371 load imb.: force 10.8% pme mesh/force 1.178 Step Time 40100000 80200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30850e+03 2.41702e+04 1.69689e+04 1.84525e+02 2.78783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36816e+04 -2.17268e+03 -1.47701e+05 6.14167e+02 -1.34521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46003e+04 -7.99207e+04 1.18953e+06 3.00600e+02 1.93589e+01 Constr. rmsd 3.29536e-06 DD step 40104999 vol min/aver 0.424 load imb.: force 6.3% pme mesh/force 1.223 Step Time 40105000 80210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45941e+03 2.43185e+04 1.68629e+04 1.55756e+02 2.95753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36023e+04 -2.30570e+03 -1.47446e+05 5.71939e+02 -1.34028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51101e+04 -7.89176e+04 1.18957e+06 3.03407e+02 2.24491e+02 Constr. rmsd 3.25374e-06 DD step 40109999 vol min/aver 0.330 load imb.: force 5.5% pme mesh/force 1.209 Step Time 40110000 80220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25914e+03 2.41024e+04 1.69820e+04 1.84560e+02 2.86634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35992e+04 -1.73220e+03 -1.48747e+05 5.87712e+02 -1.35096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47556e+04 -8.03406e+04 1.18982e+06 3.01455e+02 -4.20493e+00 Constr. rmsd 3.11434e-06 DD step 40114999 vol min/aver 0.397 load imb.: force 7.3% pme mesh/force 1.208 Step Time 40115000 80230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36357e+03 2.41668e+04 1.68634e+04 1.69754e+02 2.90718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31050e+04 -2.23188e+03 -1.48088e+05 5.96983e+02 -1.34357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53051e+04 -7.90522e+04 1.18985e+06 3.04480e+02 3.08442e+02 Constr. rmsd 3.18810e-06 DD step 40119999 vol min/aver 0.386 load imb.: force 6.4% pme mesh/force 1.211 Step Time 40120000 80240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38272e+03 2.42716e+04 1.70056e+04 1.93926e+02 2.83820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37158e+04 -2.46992e+03 -1.47732e+05 5.71617e+02 -1.34654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54893e+04 -7.91651e+04 1.18995e+06 3.05494e+02 9.11532e+00 Constr. rmsd 3.15323e-06 DD step 40124999 vol min/aver 0.346 load imb.: force 7.3% pme mesh/force 1.210 Step Time 40125000 80250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38025e+03 2.39702e+04 1.69816e+04 1.70710e+02 2.84763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34554e+04 -2.51918e+03 -1.48213e+05 5.94344e+02 -1.35243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53285e+04 -7.99147e+04 1.19044e+06 3.04609e+02 -1.11394e+02 Constr. rmsd 3.08307e-06 DD step 40129999 vol min/aver 0.324 load imb.: force 5.5% pme mesh/force 1.210 Step Time 40130000 80260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41701e+03 2.40155e+04 1.68616e+04 1.77556e+02 2.88535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35733e+04 -2.85082e+03 -1.47694e+05 5.81503e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51347e+04 -8.00450e+04 1.19052e+06 3.03542e+02 -3.05297e+02 Constr. rmsd 3.18562e-06 DD step 40134999 vol min/aver 0.326 load imb.: force 6.1% pme mesh/force 1.255 Step Time 40135000 80270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56276e+03 2.38392e+04 1.69987e+04 1.88649e+02 2.78827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32003e+04 -2.30651e+03 -1.49121e+05 5.99049e+02 -1.35651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50339e+04 -8.06168e+04 1.19074e+06 3.02987e+02 -4.98801e+02 Constr. rmsd 3.27694e-06 DD step 40139999 vol min/aver 0.329 load imb.: force 6.1% pme mesh/force 1.256 Step Time 40140000 80280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48130e+03 2.38773e+04 1.68687e+04 1.75971e+02 2.79416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33453e+04 -2.40736e+03 -1.48481e+05 5.68667e+02 -1.35467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51528e+04 -8.03144e+04 1.19085e+06 3.03642e+02 -6.36977e+01 Constr. rmsd 3.29596e-06 DD step 40144999 vol min/aver 0.314 load imb.: force 5.8% pme mesh/force 1.233 Step Time 40145000 80290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32912e+03 2.42003e+04 1.68863e+04 1.78883e+02 2.79832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36455e+04 -1.88030e+03 -1.48564e+05 5.49602e+02 -1.35147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50828e+04 -8.00645e+04 1.19084e+06 3.03256e+02 -2.39588e+02 Constr. rmsd 3.03398e-06 DD step 40149999 vol min/aver 0.309 load imb.: force 8.0% pme mesh/force 1.229 Step Time 40150000 80300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46338e+03 2.43941e+04 1.69810e+04 1.67888e+02 2.77339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34509e+04 -2.59628e+03 -1.48012e+05 5.74383e+02 -1.34705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53413e+04 -7.93633e+04 1.19106e+06 3.04680e+02 -1.20892e+02 Constr. rmsd 3.26409e-06 DD step 40154999 vol min/aver 0.311 load imb.: force 6.0% pme mesh/force 1.199 Step Time 40155000 80310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44606e+03 2.41734e+04 1.67912e+04 1.98767e+02 2.71589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33520e+04 -1.77804e+03 -1.49041e+05 5.43396e+02 -1.35302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46810e+04 -8.06209e+04 1.19138e+06 3.01044e+02 -1.78883e+02 Constr. rmsd 3.12561e-06 DD step 40159999 vol min/aver 0.323 load imb.: force 7.4% pme mesh/force 1.215 Step Time 40160000 80320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26326e+03 2.40236e+04 1.69124e+04 1.61655e+02 2.90977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35053e+04 -1.63310e+03 -1.49122e+05 5.81926e+02 -1.35408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46849e+04 -8.07230e+04 1.19144e+06 3.01066e+02 4.22690e+02 Constr. rmsd 3.18122e-06 DD step 40164999 vol min/aver 0.297 load imb.: force 5.9% pme mesh/force 1.236 Step Time 40165000 80330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31476e+03 2.43882e+04 1.67599e+04 1.90652e+02 2.83546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32092e+04 -2.23023e+03 -1.48702e+05 5.62298e+02 -1.35090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51775e+04 -7.99129e+04 1.19156e+06 3.03778e+02 2.58752e+02 Constr. rmsd 3.18266e-06 DD step 40169999 vol min/aver 0.336 load imb.: force 8.4% pme mesh/force 1.216 Step Time 40170000 80340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28387e+03 2.40893e+04 1.69228e+04 1.78229e+02 2.75392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35963e+04 -1.87657e+03 -1.49366e+05 5.31438e+02 -1.36079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50659e+04 -8.10132e+04 1.19184e+06 3.03163e+02 2.86950e+02 Constr. rmsd 3.24226e-06 DD step 40174999 vol min/aver 0.324 load imb.: force 6.2% pme mesh/force 1.208 Step Time 40175000 80350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40849e+03 2.38657e+04 1.69899e+04 1.89163e+02 2.80090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33837e+04 -2.44980e+03 -1.49054e+05 5.57077e+02 -1.36076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50295e+04 -8.10470e+04 1.19214e+06 3.02963e+02 1.32579e+02 Constr. rmsd 3.22735e-06 DD step 40179999 vol min/aver 0.336 load imb.: force 6.5% pme mesh/force 1.215 Step Time 40180000 80360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36606e+03 2.45411e+04 1.69707e+04 1.94160e+02 2.76201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38004e+04 -2.53351e+03 -1.47618e+05 5.86401e+02 -1.34532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51527e+04 -7.93790e+04 1.19198e+06 3.03641e+02 2.00666e+02 Constr. rmsd 3.19388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40184999 vol min/aver 0.314! load imb.: force 5.1% pme mesh/force 1.194 Step Time 40185000 80370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24427e+03 2.39820e+04 1.68157e+04 1.79536e+02 2.70954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32877e+04 -2.09626e+03 -1.48169e+05 5.91765e+02 -1.35030e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.65474e+04 -7.84830e+04 1.19195e+06 3.11320e+02 2.81127e+01 Constr. rmsd 3.40580e-06 DD step 40189999 vol min/aver 0.315 load imb.: force 4.8% pme mesh/force 1.250 Step Time 40190000 80380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26073e+03 2.37387e+04 1.69163e+04 1.72818e+02 2.79483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34375e+04 -2.23157e+03 -1.48412e+05 5.66035e+02 -1.35632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48363e+04 -8.07955e+04 1.19207e+06 3.01899e+02 -2.59507e+02 Constr. rmsd 3.31765e-06 DD step 40194999 vol min/aver 0.324 load imb.: force 6.6% pme mesh/force 1.216 Step Time 40195000 80390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34011e+03 2.38397e+04 1.66830e+04 1.87953e+02 2.82486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30385e+04 -2.02670e+03 -1.49236e+05 6.24913e+02 -1.35800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43217e+04 -8.14787e+04 1.19232e+06 2.99066e+02 -4.27271e+02 Constr. rmsd 3.17001e-06 DD step 40199999 vol min/aver 0.316 load imb.: force 5.4% pme mesh/force 1.206 Step Time 40200000 80400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26042e+03 2.40028e+04 1.68214e+04 1.47231e+02 2.76611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30701e+04 -2.28707e+03 -1.48945e+05 5.76905e+02 -1.35727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47608e+04 -8.09667e+04 1.19262e+06 3.01484e+02 -6.02364e+02 Constr. rmsd 3.26192e-06 DD step 40204999 vol min/aver 0.325 load imb.: force 6.8% pme mesh/force 1.198 Step Time 40205000 80410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36714e+03 2.38173e+04 1.70368e+04 1.56845e+02 2.87225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35190e+04 -1.57923e+03 -1.49018e+05 5.51237e+02 -1.35315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46628e+04 -8.06519e+04 1.19275e+06 3.00944e+02 7.10749e+02 Constr. rmsd 3.14991e-06 DD step 40209999 vol min/aver 0.319 load imb.: force 5.3% pme mesh/force 1.195 Step Time 40210000 80420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34597e+03 2.40393e+04 1.67754e+04 1.65564e+02 2.76105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34133e+04 -2.40144e+03 -1.47980e+05 6.00675e+02 -1.35107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49581e+04 -8.01492e+04 1.19306e+06 3.02570e+02 -6.90873e+01 Constr. rmsd 3.23243e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40214999 vol min/aver 0.308! load imb.: force 9.7% pme mesh/force 1.229 Step Time 40215000 80430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26350e+03 2.39737e+04 1.69074e+04 1.71282e+02 2.89745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32375e+04 -1.41772e+03 -1.49701e+05 5.62542e+02 -1.35580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43430e+04 -8.12372e+04 1.19321e+06 2.99183e+02 5.01855e+02 Constr. rmsd 3.19328e-06 DD step 40219999 vol min/aver 0.311 load imb.: force 4.9% pme mesh/force 1.193 Step Time 40220000 80440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26884e+03 2.40267e+04 1.67259e+04 1.76359e+02 2.77794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36049e+04 -2.06524e+03 -1.48376e+05 6.08736e+02 -1.35462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50995e+04 -8.03625e+04 1.19327e+06 3.03348e+02 1.47151e+02 Constr. rmsd 3.26499e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40224999 vol min/aver 0.295! load imb.: force 6.9% pme mesh/force 1.189 Step Time 40225000 80450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37992e+03 2.40446e+04 1.69880e+04 2.13692e+02 2.80054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34215e+04 -1.86345e+03 -1.49397e+05 5.60736e+02 -1.35695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51804e+04 -8.05142e+04 1.19341e+06 3.03794e+02 7.41758e+01 Constr. rmsd 3.11743e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40229999 vol min/aver 0.300! load imb.: force 6.6% pme mesh/force 1.217 Step Time 40230000 80460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37779e+03 2.40774e+04 1.69530e+04 1.56140e+02 2.88458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32541e+04 -1.78672e+03 -1.49107e+05 5.67448e+02 -1.35131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52483e+04 -7.98830e+04 1.19368e+06 3.04167e+02 3.22504e+02 Constr. rmsd 3.23733e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40234999 vol min/aver 0.276! load imb.: force 6.3% pme mesh/force 1.155 Step Time 40235000 80470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29233e+03 2.38502e+04 1.67910e+04 1.86297e+02 2.85913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33460e+04 -1.06082e+03 -1.49918e+05 6.25010e+02 -1.35721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42666e+04 -8.14539e+04 1.19367e+06 2.98763e+02 2.71687e+02 Constr. rmsd 3.12115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40239999 vol min/aver 0.287! load imb.: force 6.9% pme mesh/force 1.184 Step Time 40240000 80480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37024e+03 2.39117e+04 1.69112e+04 1.65206e+02 2.82450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29677e+04 -2.21824e+03 -1.48617e+05 5.88803e+02 -1.35031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52445e+04 -7.97863e+04 1.19370e+06 3.04147e+02 -4.28013e+02 Constr. rmsd 3.11998e-06 DD step 40244999 vol min/aver 0.311 load imb.: force 7.3% pme mesh/force 1.178 Step Time 40245000 80490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41227e+03 2.41780e+04 1.68345e+04 1.62970e+02 2.73899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34743e+04 -2.35907e+03 -1.48423e+05 5.51380e+02 -1.35378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48876e+04 -8.04904e+04 1.19414e+06 3.02181e+02 3.45803e+01 Constr. rmsd 3.25186e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40249999 vol min/aver 0.304! load imb.: force 7.1% pme mesh/force 1.220 Step Time 40250000 80500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32765e+03 2.34715e+04 1.67395e+04 2.11306e+02 2.82631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31103e+04 -2.38228e+03 -1.48538e+05 5.44582e+02 -1.35910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41286e+04 -8.17813e+04 1.19430e+06 2.98003e+02 -4.32833e+02 Constr. rmsd 3.08791e-06 DD step 40254999 vol min/aver 0.322 load imb.: force 8.9% pme mesh/force 1.176 Step Time 40255000 80510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34317e+03 2.38083e+04 1.70172e+04 1.50162e+02 2.85296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37606e+04 -2.59184e+03 -1.48307e+05 5.78423e+02 -1.35910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43480e+04 -8.15616e+04 1.19438e+06 2.99211e+02 -1.23189e+02 Constr. rmsd 3.22985e-06 DD step 40259999 vol min/aver 0.299 load imb.: force 6.1% pme mesh/force 1.173 Step Time 40260000 80520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42038e+03 2.36255e+04 1.70732e+04 1.81432e+02 2.78846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36263e+04 -1.77051e+03 -1.49378e+05 5.86831e+02 -1.36099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53247e+04 -8.07744e+04 1.19443e+06 3.04588e+02 -1.75791e+02 Constr. rmsd 3.22134e-06 DD step 40264999 vol min/aver 0.318 load imb.: force 5.3% pme mesh/force 1.207 Step Time 40265000 80530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40298e+03 2.40420e+04 1.69669e+04 1.68228e+02 2.75363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32891e+04 -2.56696e+03 -1.47732e+05 6.04388e+02 -1.34650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58432e+04 -7.88071e+04 1.19459e+06 3.07443e+02 2.16849e+01 Constr. rmsd 3.16595e-06 DD step 40269999 vol min/aver 0.330 load imb.: force 7.3% pme mesh/force 1.203 Step Time 40270000 80540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47435e+03 2.41006e+04 1.69530e+04 1.49395e+02 2.78853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34782e+04 -2.12776e+03 -1.48601e+05 5.80242e+02 -1.35161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59527e+04 -7.92082e+04 1.19499e+06 3.08045e+02 -2.04306e+02 Constr. rmsd 3.26466e-06 DD step 40274999 vol min/aver 0.317 load imb.: force 5.9% pme mesh/force 1.208 Step Time 40275000 80550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34267e+03 2.38793e+04 1.67367e+04 1.91761e+02 2.87779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35773e+04 -2.29085e+03 -1.48658e+05 5.82017e+02 -1.35916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57247e+04 -8.01916e+04 1.19485e+06 3.06790e+02 9.22841e+01 Constr. rmsd 3.25500e-06 DD step 40279999 vol min/aver 0.312 load imb.: force 4.5% pme mesh/force 1.191 Step Time 40280000 80560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41510e+03 2.41727e+04 1.67490e+04 1.53125e+02 2.83252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36556e+04 -2.53166e+03 -1.48796e+05 5.67211e+02 -1.36093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46973e+04 -8.13959e+04 1.19519e+06 3.01134e+02 -1.75648e+02 Constr. rmsd 2.98581e-06 DD step 40284999 vol min/aver 0.323 load imb.: force 5.8% pme mesh/force 1.229 Step Time 40285000 80570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32313e+03 2.39010e+04 1.67925e+04 1.80602e+02 2.78417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38124e+04 -2.49711e+03 -1.47759e+05 6.15876e+02 -1.35471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46661e+04 -8.08046e+04 1.19548e+06 3.00962e+02 1.01399e+02 Constr. rmsd 3.19631e-06 DD step 40289999 vol min/aver 0.350 load imb.: force 5.0% pme mesh/force 1.211 Step Time 40290000 80580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57329e+03 2.40478e+04 1.68803e+04 1.45315e+02 2.74765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35635e+04 -2.46017e+03 -1.49121e+05 5.71848e+02 -1.36178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48988e+04 -8.12795e+04 1.19575e+06 3.02244e+02 -5.08405e+02 Constr. rmsd 3.16810e-06 DD step 40294999 vol min/aver 0.340 load imb.: force 7.0% pme mesh/force 1.205 Step Time 40295000 80590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34119e+03 2.38790e+04 1.69323e+04 1.58206e+02 2.84422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34919e+04 -2.45167e+03 -1.48750e+05 5.88093e+02 -1.35950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49712e+04 -8.09791e+04 1.19572e+06 3.02642e+02 1.26197e+02 Constr. rmsd 3.28418e-06 DD step 40299999 vol min/aver 0.311 load imb.: force 6.0% pme mesh/force 1.230 Step Time 40300000 80600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41261e+03 2.40553e+04 1.69615e+04 1.72583e+02 2.90108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32962e+04 -2.62329e+03 -1.47786e+05 5.57957e+02 -1.34644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55686e+04 -7.90754e+04 1.19585e+06 3.05931e+02 -4.35158e+01 Constr. rmsd 3.24896e-06 DD step 40304999 vol min/aver 0.316 load imb.: force 8.9% pme mesh/force 1.194 Step Time 40305000 80610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59080e+03 2.42266e+04 1.67439e+04 1.89530e+02 2.74343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34153e+04 -2.64426e+03 -1.48174e+05 6.07554e+02 -1.35132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54841e+04 -7.96474e+04 1.19598e+06 3.05466e+02 8.76639e+01 Constr. rmsd 3.07063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40309999 vol min/aver 0.291! load imb.: force 6.0% pme mesh/force 1.171 Step Time 40310000 80620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56290e+03 2.38258e+04 1.66957e+04 1.81387e+02 2.88274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33447e+04 -2.37867e+03 -1.48178e+05 5.72939e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57237e+04 -7.94560e+04 1.19604e+06 3.06785e+02 -3.22501e+02 Constr. rmsd 3.16260e-06 DD step 40314999 vol min/aver 0.320 load imb.: force 7.0% pme mesh/force 1.205 Step Time 40315000 80630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25405e+03 2.40869e+04 1.69001e+04 1.42031e+02 2.86265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33384e+04 -2.77969e+03 -1.48554e+05 5.60280e+02 -1.35866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54136e+04 -8.04520e+04 1.19627e+06 3.05078e+02 -4.71701e+02 Constr. rmsd 3.13229e-06 DD step 40319999 vol min/aver 0.304 load imb.: force 7.0% pme mesh/force 1.173 Step Time 40320000 80640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36679e+03 2.43943e+04 1.68317e+04 1.77758e+02 2.93662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35513e+04 -2.32472e+03 -1.47946e+05 5.62594e+02 -1.34552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56566e+04 -7.88956e+04 1.19648e+06 3.06416e+02 3.08746e+02 Constr. rmsd 3.34126e-06 DD step 40324999 vol min/aver 0.310 load imb.: force 7.9% pme mesh/force 1.177 Step Time 40325000 80650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38154e+03 2.42310e+04 1.66050e+04 1.63743e+02 2.86122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38176e+04 -2.49203e+03 -1.48016e+05 5.63983e+02 -1.35519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58105e+04 -7.97084e+04 1.19649e+06 3.07263e+02 5.96865e+01 Constr. rmsd 3.23858e-06 DD step 40329999 vol min/aver 0.315 load imb.: force 7.5% pme mesh/force 1.208 Step Time 40330000 80660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63998e+03 2.36747e+04 1.66533e+04 1.54919e+02 2.81104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33760e+04 -2.32112e+03 -1.47985e+05 6.07051e+02 -1.35141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51468e+04 -7.99943e+04 1.19650e+06 3.03609e+02 -6.53330e+01 Constr. rmsd 3.25902e-06 DD step 40334999 vol min/aver 0.314 load imb.: force 6.7% pme mesh/force 1.245 Step Time 40335000 80670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49125e+03 2.39437e+04 1.66379e+04 1.68572e+02 2.83350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36492e+04 -2.68194e+03 -1.47816e+05 5.93230e+02 -1.35479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53490e+04 -8.01301e+04 1.19695e+06 3.04722e+02 -2.91737e+02 Constr. rmsd 3.21338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40339999 vol min/aver 0.308! load imb.: force 7.1% pme mesh/force 1.224 Step Time 40340000 80680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61766e+03 2.40875e+04 1.66774e+04 1.54362e+02 2.74815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34690e+04 -1.91206e+03 -1.48506e+05 6.28420e+02 -1.34973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59178e+04 -7.90556e+04 1.19704e+06 3.07853e+02 -2.92674e+02 Constr. rmsd 3.14123e-06 DD step 40344999 vol min/aver 0.313 load imb.: force 5.2% pme mesh/force 1.251 Step Time 40345000 80690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49318e+03 2.38094e+04 1.68695e+04 1.36309e+02 2.92965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34904e+04 -1.20862e+03 -1.49440e+05 5.86036e+02 -1.35315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48430e+04 -8.04724e+04 1.19735e+06 3.01936e+02 4.06977e+02 Constr. rmsd 3.15954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40349999 vol min/aver 0.292! load imb.: force 9.4% pme mesh/force 1.194 Step Time 40350000 80700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49595e+03 2.42338e+04 1.69641e+04 1.29581e+02 2.85602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34776e+04 -1.84504e+03 -1.49282e+05 5.93551e+02 -1.35331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42725e+04 -8.10590e+04 1.19763e+06 2.98795e+02 3.35754e+02 Constr. rmsd 3.01896e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40354999 vol min/aver 0.303! load imb.: force 5.0% pme mesh/force 1.210 Step Time 40355000 80710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29784e+03 2.39940e+04 1.67420e+04 1.79893e+02 2.84000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33183e+04 -1.40714e+03 -1.49306e+05 5.72449e+02 -1.35405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44786e+04 -8.09267e+04 1.19738e+06 2.99930e+02 2.87400e+02 Constr. rmsd 3.15900e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40359999 vol min/aver 0.293! load imb.: force 11.6% pme mesh/force 1.191 Step Time 40360000 80720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35603e+03 2.38338e+04 1.67547e+04 1.47333e+02 2.72292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34232e+04 -2.11567e+03 -1.48837e+05 5.81973e+02 -1.35979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45496e+04 -8.14296e+04 1.19775e+06 3.00321e+02 -7.08014e+01 Constr. rmsd 3.10964e-06 DD step 40364999 vol min/aver 0.302 load imb.: force 5.1% pme mesh/force 1.204 Step Time 40365000 80730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37694e+03 2.40121e+04 1.68200e+04 1.67604e+02 2.86963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37911e+04 -2.69550e+03 -1.48192e+05 5.70142e+02 -1.35862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46108e+04 -8.12515e+04 1.19799e+06 3.00658e+02 7.72763e+01 Constr. rmsd 3.02853e-06 DD step 40369999 vol min/aver 0.323 load imb.: force 7.1% pme mesh/force 1.255 Step Time 40370000 80740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39069e+03 2.36977e+04 1.69009e+04 1.56500e+02 2.78032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36567e+04 -2.05443e+03 -1.48787e+05 5.63119e+02 -1.36009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43912e+04 -8.16175e+04 1.19778e+06 2.99449e+02 -1.99685e+02 Constr. rmsd 3.20827e-06 DD step 40374999 vol min/aver 0.306 load imb.: force 8.2% pme mesh/force 1.210 Step Time 40375000 80750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46897e+03 2.40323e+04 1.67085e+04 1.50781e+02 2.87392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38091e+04 -2.52808e+03 -1.47444e+05 5.68533e+02 -1.34978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45519e+04 -8.04264e+04 1.19797e+06 3.00334e+02 2.67709e+02 Constr. rmsd 3.19109e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40379999 vol min/aver 0.322! load imb.: force 5.1% pme mesh/force 1.229 Step Time 40380000 80760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26236e+03 2.40818e+04 1.68549e+04 2.09009e+02 2.84200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37977e+04 -1.72116e+03 -1.49452e+05 5.78242e+02 -1.36143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49449e+04 -8.11978e+04 1.19832e+06 3.02497e+02 1.39686e+02 Constr. rmsd 3.24203e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40384999 vol min/aver 0.311! load imb.: force 5.0% pme mesh/force 1.191 Step Time 40385000 80770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55649e+03 2.45767e+04 1.66342e+04 1.69666e+02 2.82076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35539e+04 -3.23551e+03 -1.47228e+05 5.91275e+02 -1.34668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52866e+04 -7.93816e+04 1.19853e+06 3.04378e+02 9.29945e+01 Constr. rmsd 3.19240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40389999 vol min/aver 0.296! load imb.: force 6.2% pme mesh/force 1.216 Step Time 40390000 80780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44072e+03 2.42630e+04 1.67459e+04 1.80029e+02 2.82542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37353e+04 -1.95321e+03 -1.48171e+05 5.85582e+02 -1.34819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49190e+04 -7.99004e+04 1.19859e+06 3.02354e+02 -2.75914e+01 Constr. rmsd 3.25967e-06 DD step 40394999 vol min/aver 0.325 load imb.: force 6.9% pme mesh/force 1.207 Step Time 40395000 80790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26235e+03 2.40115e+04 1.68748e+04 1.86009e+02 2.83138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38718e+04 -1.77819e+03 -1.48140e+05 6.12264e+02 -1.35011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50311e+04 -7.99802e+04 1.19864e+06 3.02972e+02 2.93785e+02 Constr. rmsd 3.36371e-06 DD step 40399999 vol min/aver 0.326 load imb.: force 4.8% pme mesh/force 1.253 Step Time 40400000 80800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39840e+03 2.37994e+04 1.67473e+04 1.85184e+02 2.85552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35539e+04 -1.86648e+03 -1.48384e+05 5.71113e+02 -1.35248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49016e+04 -8.03460e+04 1.19883e+06 3.02259e+02 2.23442e+02 Constr. rmsd 3.22522e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40404999 vol min/aver 0.304! load imb.: force 7.5% pme mesh/force 1.228 Step Time 40405000 80810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31902e+03 2.42106e+04 1.68579e+04 2.10581e+02 2.85574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35917e+04 -2.20345e+03 -1.48470e+05 5.72973e+02 -1.35239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46876e+04 -8.05510e+04 1.19909e+06 3.01081e+02 6.10036e+02 Constr. rmsd 3.18676e-06 DD step 40409999 vol min/aver 0.310 load imb.: force 5.4% pme mesh/force 1.204 Step Time 40410000 80820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37570e+03 2.38314e+04 1.69800e+04 2.00415e+02 2.87545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36954e+04 -2.48342e+03 -1.48011e+05 6.20482e+02 -1.35307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55882e+04 -7.97187e+04 1.19917e+06 3.06039e+02 1.72710e+02 Constr. rmsd 3.24364e-06 DD step 40414999 vol min/aver 0.326 load imb.: force 9.1% pme mesh/force 1.152 Step Time 40415000 80830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34653e+03 2.39755e+04 1.68269e+04 1.40461e+02 2.90552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36299e+04 -1.85384e+03 -1.48487e+05 6.06847e+02 -1.35169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56625e+04 -7.95066e+04 1.19937e+06 3.06448e+02 3.97989e+02 Constr. rmsd 3.14105e-06 DD step 40419999 vol min/aver 0.326 load imb.: force 10.1% pme mesh/force 1.186 Step Time 40420000 80840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37490e+03 2.41910e+04 1.70687e+04 1.64881e+02 2.85694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39524e+04 -2.41574e+03 -1.47944e+05 6.24777e+02 -1.35031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47638e+04 -8.02674e+04 1.19946e+06 3.01500e+02 1.54414e+01 Constr. rmsd 3.09956e-06 DD step 40424999 vol min/aver 0.336 load imb.: force 8.4% pme mesh/force 1.211 Step Time 40425000 80850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35748e+03 2.37123e+04 1.68778e+04 1.72809e+02 2.93156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43377e+04 -2.12885e+03 -1.47383e+05 6.14706e+02 -1.35183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48500e+04 -8.03326e+04 1.19953e+06 3.01974e+02 5.78636e+02 Constr. rmsd 3.09492e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40429999 vol min/aver 0.308! load imb.: force 5.1% pme mesh/force 1.216 Step Time 40430000 80860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28371e+03 2.41469e+04 1.68984e+04 1.41115e+02 2.74411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38893e+04 -2.21285e+03 -1.48032e+05 6.25505e+02 -1.35294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51001e+04 -8.01938e+04 1.19968e+06 3.03352e+02 -2.92794e+02 Constr. rmsd 3.17929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40434999 vol min/aver 0.293! load imb.: force 9.9% pme mesh/force 1.206 Step Time 40435000 80870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35864e+03 2.38972e+04 1.70324e+04 1.51364e+02 2.69306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38826e+04 -2.54583e+03 -1.47760e+05 5.67068e+02 -1.35488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49935e+04 -8.04949e+04 1.19990e+06 3.02765e+02 -2.08432e+02 Constr. rmsd 3.16608e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40439999 vol min/aver 0.308! load imb.: force 12.1% pme mesh/force 1.195 Step Time 40440000 80880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34003e+03 2.38655e+04 1.70204e+04 1.53526e+02 2.80363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39633e+04 -2.56942e+03 -1.47796e+05 5.94339e+02 -1.35551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49925e+04 -8.05585e+04 1.20011e+06 3.02759e+02 1.39345e+02 Constr. rmsd 3.18139e-06 DD step 40444999 vol min/aver 0.295 load imb.: force 6.0% pme mesh/force 1.229 Step Time 40445000 80890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28581e+03 2.37755e+04 1.68635e+04 1.72216e+02 2.76040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37281e+04 -2.50226e+03 -1.47982e+05 5.74790e+02 -1.35780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49508e+04 -8.08291e+04 1.20023e+06 3.02530e+02 -3.26252e+02 Constr. rmsd 3.19283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40449999 vol min/aver 0.298! load imb.: force 9.5% pme mesh/force 1.162 Step Time 40450000 80900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26338e+03 2.40888e+04 1.69005e+04 1.78761e+02 2.80515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35632e+04 -2.32953e+03 -1.48080e+05 6.04028e+02 -1.35132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51750e+04 -7.99575e+04 1.20029e+06 3.03764e+02 8.78017e+01 Constr. rmsd 3.26433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40454999 vol min/aver 0.284! load imb.: force 6.7% pme mesh/force 1.205 Step Time 40455000 80910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27564e+03 2.38383e+04 1.68145e+04 1.65982e+02 2.77837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41663e+04 -2.12859e+03 -1.48513e+05 5.70222e+02 -1.36365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53466e+04 -8.10179e+04 1.20042e+06 3.04709e+02 -5.55220e+02 Constr. rmsd 3.00929e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40459999 vol min/aver 0.295! load imb.: force 5.2% pme mesh/force 1.239 Step Time 40460000 80920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26423e+03 2.42324e+04 1.70177e+04 1.71767e+02 2.78588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41368e+04 -2.39613e+03 -1.47847e+05 6.11572e+02 -1.35296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50918e+04 -8.02042e+04 1.20086e+06 3.03306e+02 -4.00762e+00 Constr. rmsd 3.19336e-06 DD step 40464999 vol min/aver 0.322 load imb.: force 7.5% pme mesh/force 1.219 Step Time 40465000 80930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61572e+03 2.40510e+04 1.68402e+04 1.69395e+02 2.78390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42745e+04 -2.06043e+03 -1.48507e+05 5.73600e+02 -1.35808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58302e+04 -7.99777e+04 1.20116e+06 3.07371e+02 6.77573e+02 Constr. rmsd 3.36348e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40469999 vol min/aver 0.287! load imb.: force 6.7% pme mesh/force 1.209 Step Time 40470000 80940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27790e+03 2.37931e+04 1.70475e+04 1.88285e+02 2.77769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38327e+04 -2.26429e+03 -1.48475e+05 5.39003e+02 -1.35949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48289e+04 -8.11200e+04 1.20110e+06 3.01858e+02 6.45423e+01 Constr. rmsd 3.25663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40474999 vol min/aver 0.284! load imb.: force 6.8% pme mesh/force 1.227 Step Time 40475000 80950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32241e+03 2.41429e+04 1.68713e+04 1.54810e+02 2.83074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35654e+04 -2.76128e+03 -1.47960e+05 5.79809e+02 -1.35384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55495e+04 -7.98349e+04 1.20144e+06 3.05826e+02 -1.55227e+02 Constr. rmsd 3.11511e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40479999 vol min/aver 0.288! load imb.: force 7.1% pme mesh/force 1.193 Step Time 40480000 80960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26671e+03 2.36570e+04 1.68151e+04 2.05713e+02 2.71945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36638e+04 -2.36665e+03 -1.48491e+05 5.57648e+02 -1.36299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45222e+04 -8.17771e+04 1.20156e+06 3.00170e+02 -2.24352e+02 Constr. rmsd 3.07139e-06 DD step 40484999 vol min/aver 0.303 load imb.: force 5.8% pme mesh/force 1.266 Step Time 40485000 80970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40877e+03 2.41499e+04 1.68699e+04 1.73019e+02 2.83424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34380e+04 -1.97321e+03 -1.49331e+05 5.40642e+02 -1.35766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55461e+04 -8.02201e+04 1.20150e+06 3.05807e+02 -2.01551e+02 Constr. rmsd 3.27300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40489999 vol min/aver 0.315! load imb.: force 8.1% pme mesh/force 1.186 Step Time 40490000 80980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57907e+03 2.42024e+04 1.69116e+04 1.91515e+02 2.78018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37439e+04 -2.28776e+03 -1.48062e+05 5.49288e+02 -1.34879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54533e+04 -7.94262e+04 1.20183e+06 3.05296e+02 -2.23180e+02 Constr. rmsd 3.08751e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40494999 vol min/aver 0.293! load imb.: force 9.8% pme mesh/force 1.139 Step Time 40495000 80990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29689e+03 2.39200e+04 1.68344e+04 1.53466e+02 2.81047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36199e+04 -2.10847e+03 -1.48025e+05 5.34237e+02 -1.35204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58565e+04 -7.93479e+04 1.20186e+06 3.07516e+02 4.93550e+02 Constr. rmsd 3.23648e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40499999 vol min/aver 0.299! load imb.: force 8.5% pme mesh/force 1.188 Step Time 40500000 81000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36479e+03 2.41759e+04 1.68688e+04 1.94984e+02 2.81084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35616e+04 -2.11335e+03 -1.48505e+05 5.70424e+02 -1.35194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43623e+04 -8.08315e+04 1.20194e+06 2.99289e+02 -1.89186e+01 Constr. rmsd 3.19806e-06 DD step 40504999 vol min/aver 0.298 load imb.: force 6.1% pme mesh/force 1.224 Step Time 40505000 81010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37182e+03 2.40929e+04 1.69024e+04 1.65206e+02 2.72353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37317e+04 -2.57076e+03 -1.47511e+05 6.12114e+02 -1.34946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58543e+04 -7.90916e+04 1.20193e+06 3.07504e+02 -3.35795e+02 Constr. rmsd 3.14660e-06 DD step 40509999 vol min/aver 0.331 load imb.: force 5.5% pme mesh/force 1.263 Step Time 40510000 81020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34109e+03 2.41554e+04 1.69589e+04 1.58894e+02 2.81510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37376e+04 -2.30898e+03 -1.48041e+05 5.81941e+02 -1.35076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53432e+04 -7.97328e+04 1.20209e+06 3.04690e+02 -2.29825e+02 Constr. rmsd 3.23546e-06 DD step 40514999 vol min/aver 0.323 load imb.: force 6.8% pme mesh/force 1.218 Step Time 40515000 81030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49937e+03 2.39140e+04 1.70663e+04 1.93124e+02 2.82139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37048e+04 -1.87121e+03 -1.47828e+05 5.61193e+02 -1.34349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52141e+04 -7.91345e+04 1.20209e+06 3.03979e+02 -1.41641e+02 Constr. rmsd 3.30433e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40519999 vol min/aver 0.323! load imb.: force 5.6% pme mesh/force 1.229 Step Time 40520000 81040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58000e+03 2.39828e+04 1.70385e+04 1.83026e+02 2.80896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38230e+04 -1.99676e+03 -1.48054e+05 5.43844e+02 -1.34737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57357e+04 -7.90009e+04 1.20246e+06 3.06851e+02 -8.35373e+01 Constr. rmsd 3.09735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40524999 vol min/aver 0.299! load imb.: force 6.3% pme mesh/force 1.202 Step Time 40525000 81050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22539e+03 2.42924e+04 1.70397e+04 1.60822e+02 2.76735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40298e+04 -2.02115e+03 -1.48905e+05 5.87465e+02 -1.35883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40294e+04 -8.18538e+04 1.20295e+06 2.97457e+02 3.00289e+02 Constr. rmsd 3.10607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40529999 vol min/aver 0.291! load imb.: force 7.0% pme mesh/force 1.233 Step Time 40530000 81060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38732e+03 2.36788e+04 1.70886e+04 1.63275e+02 2.74215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37648e+04 -3.06283e+03 -1.48044e+05 5.59339e+02 -1.36252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51937e+04 -8.10582e+04 1.20307e+06 3.03867e+02 -5.75994e+02 Constr. rmsd 3.10994e-06 DD step 40534999 vol min/aver 0.333 load imb.: force 7.4% pme mesh/force 1.201 Step Time 40535000 81070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27371e+03 2.38375e+04 1.69363e+04 1.64556e+02 2.85326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37606e+04 -2.76464e+03 -1.48220e+05 5.67808e+02 -1.36112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46785e+04 -8.14338e+04 1.20310e+06 3.01030e+02 2.37848e+02 Constr. rmsd 3.09488e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40539999 vol min/aver 0.322! load imb.: force 7.7% pme mesh/force 1.205 Step Time 40540000 81080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53927e+03 2.41490e+04 1.69806e+04 1.82535e+02 2.79532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37725e+04 -1.74111e+03 -1.48342e+05 5.95823e+02 -1.34613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51575e+04 -7.94553e+04 1.20327e+06 3.03668e+02 -2.52962e+02 Constr. rmsd 3.29699e-06 DD step 40544999 vol min/aver 0.323 load imb.: force 8.2% pme mesh/force 1.245 Step Time 40545000 81090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48598e+03 2.38459e+04 1.68316e+04 1.61168e+02 2.75833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32615e+04 -1.87197e+03 -1.49193e+05 5.79025e+02 -1.35665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55362e+04 -8.01284e+04 1.20335e+06 3.05753e+02 -4.10957e+01 Constr. rmsd 3.17673e-06 DD step 40549999 vol min/aver 0.327 load imb.: force 5.8% pme mesh/force 1.243 Step Time 40550000 81100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44360e+03 2.38985e+04 1.69896e+04 1.66999e+02 2.85345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32821e+04 -2.44196e+03 -1.48110e+05 5.64969e+02 -1.34917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54394e+04 -7.94779e+04 1.20368e+06 3.05220e+02 -4.18156e+01 Constr. rmsd 3.13751e-06 DD step 40554999 vol min/aver 0.324 load imb.: force 7.2% pme mesh/force 1.198 Step Time 40555000 81110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41976e+03 2.38892e+04 1.68823e+04 1.49063e+02 2.91778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36500e+04 -2.51721e+03 -1.47924e+05 5.81519e+02 -1.35252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51364e+04 -8.01152e+04 1.20364e+06 3.03551e+02 -5.23333e+01 Constr. rmsd 3.05276e-06 DD step 40559999 vol min/aver 0.333 load imb.: force 5.2% pme mesh/force 1.222 Step Time 40560000 81120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38617e+03 2.39591e+04 1.68019e+04 1.59966e+02 2.94041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36387e+04 -2.78081e+03 -1.47490e+05 5.39048e+02 -1.35123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51168e+04 -8.00058e+04 1.20391e+06 3.03443e+02 5.69727e+01 Constr. rmsd 3.21198e-06 DD step 40564999 vol min/aver 0.334 load imb.: force 7.1% pme mesh/force 1.212 Step Time 40565000 81130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37429e+03 2.40981e+04 1.69461e+04 1.59266e+02 2.76612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38149e+04 -1.65988e+03 -1.49166e+05 5.93737e+02 -1.35703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50631e+04 -8.06400e+04 1.20411e+06 3.03148e+02 2.51472e+02 Constr. rmsd 3.13474e-06 DD step 40569999 vol min/aver 0.326 load imb.: force 5.3% pme mesh/force 1.224 Step Time 40570000 81140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36755e+03 2.44386e+04 1.68466e+04 1.72304e+02 2.73057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38065e+04 -1.99089e+03 -1.47223e+05 5.82885e+02 -1.33881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49253e+04 -7.89561e+04 1.20390e+06 3.02389e+02 -2.59590e+02 Constr. rmsd 3.38562e-06 DD step 40574999 vol min/aver 0.336 load imb.: force 11.5% pme mesh/force 1.214 Step Time 40575000 81150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38829e+03 2.39542e+04 1.69433e+04 2.08245e+02 2.88419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39824e+04 -2.45991e+03 -1.47209e+05 5.57809e+02 -1.34715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53517e+04 -7.93637e+04 1.20411e+06 3.04737e+02 -2.96784e+02 Constr. rmsd 3.20075e-06 DD step 40579999 vol min/aver 0.360 load imb.: force 7.2% pme mesh/force 1.203 Step Time 40580000 81160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42114e+03 2.43954e+04 1.70259e+04 1.48636e+02 2.75865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40406e+04 -1.31685e+03 -1.48513e+05 5.71647e+02 -1.34549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55790e+04 -7.89699e+04 1.20438e+06 3.05988e+02 3.65577e+02 Constr. rmsd 3.23347e-06 DD step 40584999 vol min/aver 0.390 load imb.: force 5.8% pme mesh/force 1.211 Step Time 40585000 81170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14242e+03 2.39662e+04 1.69313e+04 1.48839e+02 2.82621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33927e+04 -2.20873e+03 -1.48256e+05 5.88460e+02 -1.35255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56999e+04 -7.95546e+04 1.20444e+06 3.06654e+02 -2.11079e+02 Constr. rmsd 3.28812e-06 DD step 40589999 vol min/aver 0.320 load imb.: force 9.6% pme mesh/force 1.202 Step Time 40590000 81180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31532e+03 2.41731e+04 1.70238e+04 1.64738e+02 2.84282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33813e+04 -2.43878e+03 -1.48184e+05 6.14854e+02 -1.34869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51479e+04 -7.97216e+04 1.20472e+06 3.03615e+02 2.38161e+02 Constr. rmsd 3.17393e-06 DD step 40594999 vol min/aver 0.355 load imb.: force 5.7% pme mesh/force 1.186 Step Time 40595000 81190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47275e+03 2.42221e+04 1.67428e+04 1.67092e+02 2.77800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34679e+04 -1.58969e+03 -1.48869e+05 5.68405e+02 -1.34976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45457e+04 -8.04301e+04 1.20497e+06 3.00299e+02 -1.49885e+02 Constr. rmsd 3.17547e-06 DD step 40599999 vol min/aver 0.410 load imb.: force 6.3% pme mesh/force 1.238 Step Time 40600000 81200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57495e+03 2.37694e+04 1.68396e+04 1.72587e+02 2.81701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37504e+04 -2.35157e+03 -1.48023e+05 5.80883e+02 -1.35370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45825e+04 -8.07875e+04 1.20535e+06 3.00502e+02 -5.48363e+01 Constr. rmsd 3.25180e-06 DD step 40604999 vol min/aver 0.378 load imb.: force 6.6% pme mesh/force 1.248 Step Time 40605000 81210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33526e+03 2.42065e+04 1.68430e+04 1.51487e+02 2.79129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37320e+04 -2.08756e+03 -1.48686e+05 5.90017e+02 -1.35588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51466e+04 -8.04418e+04 1.20517e+06 3.03608e+02 7.69395e+01 Constr. rmsd 3.12887e-06 DD step 40609999 vol min/aver 0.336 load imb.: force 7.3% pme mesh/force 1.227 Step Time 40610000 81220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27746e+03 2.40085e+04 1.71502e+04 1.64361e+02 2.86213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39133e+04 -2.55262e+03 -1.48045e+05 6.11585e+02 -1.35436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54527e+04 -7.99837e+04 1.20554e+06 3.05293e+02 1.77229e+02 Constr. rmsd 3.36140e-06 DD step 40614999 vol min/aver 0.336 load imb.: force 8.2% pme mesh/force 1.221 Step Time 40615000 81230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46402e+03 2.40285e+04 1.68340e+04 2.03655e+02 2.87012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37314e+04 -2.30326e+03 -1.48105e+05 5.45683e+02 -1.35194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52028e+04 -7.99907e+04 1.20562e+06 3.03917e+02 2.43082e+02 Constr. rmsd 3.14048e-06 DD step 40619999 vol min/aver 0.352 load imb.: force 8.2% pme mesh/force 1.199 Step Time 40620000 81240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44031e+03 2.42088e+04 1.68229e+04 1.62960e+02 2.81721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36336e+04 -2.74919e+03 -1.47581e+05 5.76592e+02 -1.34934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47508e+04 -8.01837e+04 1.20580e+06 3.01428e+02 -2.37939e+02 Constr. rmsd 3.15285e-06 DD step 40624999 vol min/aver 0.337 load imb.: force 7.6% pme mesh/force 1.180 Step Time 40625000 81250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31576e+03 2.42107e+04 1.69344e+04 1.77084e+02 2.89716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36755e+04 -2.39590e+03 -1.48622e+05 5.84220e+02 -1.35574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50683e+04 -8.05055e+04 1.20600e+06 3.03176e+02 1.09458e+02 Constr. rmsd 3.11684e-06 Writing checkpoint, step 40628800 at Wed Mar 8 02:57:19 2023 DD step 40629999 vol min/aver 0.374 load imb.: force 6.4% pme mesh/force 1.220 Step Time 40630000 81260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32828e+03 2.37914e+04 1.68179e+04 1.34523e+02 2.86394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36092e+04 -2.34574e+03 -1.48587e+05 5.57501e+02 -1.36049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52991e+04 -8.07498e+04 1.20601e+06 3.04447e+02 2.93544e+02 Constr. rmsd 3.24981e-06 DD step 40634999 vol min/aver 0.388 load imb.: force 7.5% pme mesh/force 1.183 Step Time 40635000 81270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48726e+03 2.38502e+04 1.68439e+04 1.82511e+02 2.82190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34375e+04 -2.57043e+03 -1.47783e+05 5.62486e+02 -1.35043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51283e+04 -7.99144e+04 1.20635e+06 3.03507e+02 -2.76043e+02 Constr. rmsd 3.09666e-06 DD step 40639999 vol min/aver 0.344 load imb.: force 6.3% pme mesh/force 1.194 Step Time 40640000 81280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52285e+03 2.43119e+04 1.71600e+04 1.99200e+02 2.73569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33580e+04 -1.73218e+03 -1.48864e+05 5.35271e+02 -1.34490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52251e+04 -7.92646e+04 1.20641e+06 3.04040e+02 -4.50970e+01 Constr. rmsd 3.23463e-06 DD step 40644999 vol min/aver 0.335 load imb.: force 6.2% pme mesh/force 1.184 Step Time 40645000 81290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41314e+03 2.37484e+04 1.68707e+04 1.43896e+02 2.90777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33198e+04 -1.62124e+03 -1.49090e+05 5.64485e+02 -1.35382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52414e+04 -8.01408e+04 1.20653e+06 3.04129e+02 1.67216e+02 Constr. rmsd 3.19532e-06 DD step 40649999 vol min/aver 0.349 load imb.: force 6.2% pme mesh/force 1.252 Step Time 40650000 81300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23389e+03 2.39474e+04 1.67337e+04 1.88561e+02 2.77100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35799e+04 -2.06628e+03 -1.48580e+05 5.68770e+02 -1.35783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45842e+04 -8.11988e+04 1.20649e+06 3.00511e+02 1.50223e+02 Constr. rmsd 3.21817e-06 DD step 40654999 vol min/aver 0.327 load imb.: force 8.9% pme mesh/force 1.208 Step Time 40655000 81310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27285e+03 2.41903e+04 1.69566e+04 1.81993e+02 2.73455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35965e+04 -2.40283e+03 -1.48209e+05 5.52251e+02 -1.35320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47449e+04 -8.05750e+04 1.20682e+06 3.01396e+02 8.19349e+01 Constr. rmsd 3.12724e-06 DD step 40659999 vol min/aver 0.329 load imb.: force 7.5% pme mesh/force 1.196 Step Time 40660000 81320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62322e+03 2.38986e+04 1.67912e+04 1.61653e+02 2.80301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34592e+04 -1.60975e+03 -1.48630e+05 5.54470e+02 -1.34866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49152e+04 -7.99512e+04 1.20691e+06 3.02333e+02 -2.87481e+01 Constr. rmsd 3.05820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40664999 vol min/aver 0.336! load imb.: force 16.4% pme mesh/force 1.181 Step Time 40665000 81330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57524e+03 2.42060e+04 1.69814e+04 1.81707e+02 2.83806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36486e+04 -2.60011e+03 -1.47488e+05 6.09632e+02 -1.34345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49680e+04 -7.93767e+04 1.20721e+06 3.02624e+02 -1.90607e+02 Constr. rmsd 3.17703e-06 DD step 40669999 vol min/aver 0.350 load imb.: force 5.6% pme mesh/force 1.230 Step Time 40670000 81340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54958e+03 2.45139e+04 1.69099e+04 1.81864e+02 2.75374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36689e+04 -2.64097e+03 -1.47757e+05 5.74515e+02 -1.34584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50391e+04 -7.95446e+04 1.20747e+06 3.03016e+02 1.60496e+02 Constr. rmsd 3.19998e-06 DD step 40674999 vol min/aver 0.340 load imb.: force 7.4% pme mesh/force 1.189 Step Time 40675000 81350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31888e+03 2.40864e+04 1.68920e+04 1.84493e+02 2.78942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32666e+04 -2.15886e+03 -1.48588e+05 5.46843e+02 -1.35196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58410e+04 -7.93547e+04 1.20742e+06 3.07431e+02 3.64158e+01 Constr. rmsd 3.32702e-06 DD step 40679999 vol min/aver 0.370 load imb.: force 7.4% pme mesh/force 1.207 Step Time 40680000 81360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29925e+03 2.39208e+04 1.70077e+04 1.81686e+02 2.86057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38231e+04 -2.22855e+03 -1.48020e+05 5.68437e+02 -1.35234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53161e+04 -7.99175e+04 1.20777e+06 3.04541e+02 -1.80594e+02 Constr. rmsd 3.18091e-06 DD step 40684999 vol min/aver 0.344 load imb.: force 6.3% pme mesh/force 1.205 Step Time 40685000 81370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30714e+03 2.39239e+04 1.71956e+04 1.66106e+02 2.75900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37962e+04 -2.31911e+03 -1.48307e+05 5.78581e+02 -1.35492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46339e+04 -8.08576e+04 1.20801e+06 3.00785e+02 -7.70755e+01 Constr. rmsd 3.29357e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40689999 vol min/aver 0.306! load imb.: force 4.4% pme mesh/force 1.211 Step Time 40690000 81380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42735e+03 2.41497e+04 1.66164e+04 1.90985e+02 2.71283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36169e+04 -2.03333e+03 -1.48070e+05 5.71335e+02 -1.35052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50191e+04 -8.00327e+04 1.20789e+06 3.02906e+02 -1.93791e+02 Constr. rmsd 3.12718e-06 DD step 40694999 vol min/aver 0.455 load imb.: force 12.9% pme mesh/force 1.253 Step Time 40695000 81390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23641e+03 2.34963e+04 1.70540e+04 1.83135e+02 2.96855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32015e+04 -2.42027e+03 -1.48483e+05 5.77845e+02 -1.35589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58646e+04 -7.97240e+04 1.20815e+06 3.07561e+02 2.60439e+02 Constr. rmsd 3.26245e-06 DD step 40699999 vol min/aver 0.328 load imb.: force 8.8% pme mesh/force 1.221 Step Time 40700000 81400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34437e+03 2.46825e+04 1.70391e+04 1.59977e+02 2.78764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37802e+04 -2.46842e+03 -1.48399e+05 5.99446e+02 -1.35034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58608e+04 -7.91736e+04 1.20854e+06 3.07540e+02 -1.71999e+02 Constr. rmsd 3.19506e-06 DD step 40704999 vol min/aver 0.340 load imb.: force 5.4% pme mesh/force 1.201 Step Time 40705000 81410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26099e+03 2.41733e+04 1.68372e+04 2.12946e+02 2.85518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35767e+04 -2.54000e+03 -1.48711e+05 5.43369e+02 -1.35945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53532e+04 -8.05919e+04 1.20865e+06 3.04745e+02 -3.71256e+01 Constr. rmsd 3.18887e-06 DD step 40709999 vol min/aver 0.322 load imb.: force 5.7% pme mesh/force 1.275 Step Time 40710000 81420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23089e+03 2.37192e+04 1.67904e+04 1.67131e+02 2.78878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34682e+04 -2.08827e+03 -1.48366e+05 5.74422e+02 -1.35651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52781e+04 -8.03733e+04 1.20862e+06 3.04332e+02 -9.70765e+00 Constr. rmsd 3.13175e-06 DD step 40714999 vol min/aver 0.319 load imb.: force 6.1% pme mesh/force 1.232 Step Time 40715000 81430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50937e+03 2.35094e+04 1.67257e+04 1.92841e+02 2.79908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37384e+04 -1.54640e+03 -1.49657e+05 5.78504e+02 -1.36627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51666e+04 -8.14606e+04 1.20893e+06 3.03718e+02 6.68902e+01 Constr. rmsd 3.14989e-06 DD step 40719999 vol min/aver 0.318 load imb.: force 9.8% pme mesh/force 1.234 Step Time 40720000 81440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22414e+03 2.41739e+04 1.69517e+04 2.08018e+02 2.88823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37277e+04 -2.06393e+03 -1.48995e+05 5.72633e+02 -1.35768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48386e+04 -8.09291e+04 1.20916e+06 3.01912e+02 4.28026e+02 Constr. rmsd 2.98806e-06 DD step 40724999 vol min/aver 0.344 load imb.: force 8.9% pme mesh/force 1.222 Step Time 40725000 81450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57133e+03 2.40871e+04 1.69548e+04 1.53796e+02 2.79797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38599e+04 -2.36705e+03 -1.48262e+05 6.25151e+02 -1.35299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44162e+04 -8.08824e+04 1.20927e+06 2.99586e+02 -2.72311e+02 Constr. rmsd 2.98906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40729999 vol min/aver 0.329! load imb.: force 5.1% pme mesh/force 1.263 Step Time 40730000 81460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38230e+03 2.39356e+04 1.68284e+04 2.03658e+02 2.75318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39364e+04 -1.91656e+03 -1.49400e+05 5.43193e+02 -1.36606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41615e+04 -8.24447e+04 1.20916e+06 2.98184e+02 -4.19751e+02 Constr. rmsd 3.16475e-06 DD step 40734999 vol min/aver 0.345 load imb.: force 6.7% pme mesh/force 1.245 Step Time 40735000 81470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19678e+03 2.41348e+04 1.66718e+04 1.36873e+02 2.83998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35127e+04 -2.48242e+03 -1.49032e+05 5.74451e+02 -1.36473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51273e+04 -8.13452e+04 1.20956e+06 3.03501e+02 2.99190e+02 Constr. rmsd 3.23205e-06 DD step 40739999 vol min/aver 0.426 load imb.: force 6.9% pme mesh/force 1.247 Step Time 40740000 81480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35771e+03 2.41089e+04 1.69621e+04 1.87977e+02 2.68880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38846e+04 -2.68465e+03 -1.47853e+05 5.71496e+02 -1.35545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50353e+04 -8.05099e+04 1.20957e+06 3.02995e+02 -8.05660e+02 Constr. rmsd 3.11864e-06 DD step 40744999 vol min/aver 0.329 load imb.: force 4.8% pme mesh/force 1.219 Step Time 40745000 81490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42593e+03 2.39416e+04 1.67666e+04 1.71133e+02 2.76460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37968e+04 -1.65912e+03 -1.48235e+05 5.52297e+02 -1.35069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51003e+04 -7.99684e+04 1.20975e+06 3.03353e+02 7.27867e+02 Constr. rmsd 3.26561e-06 DD step 40749999 vol min/aver 0.362 load imb.: force 7.8% pme mesh/force 1.201 Step Time 40750000 81500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58167e+03 2.42873e+04 1.68316e+04 1.72287e+02 2.82127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37734e+04 -2.14996e+03 -1.49538e+05 5.87312e+02 -1.36180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49420e+04 -8.12381e+04 1.21013e+06 3.02481e+02 1.96720e+02 Constr. rmsd 3.18480e-06 DD step 40754999 vol min/aver 0.332 load imb.: force 7.5% pme mesh/force 1.232 Step Time 40755000 81510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43875e+03 2.36612e+04 1.68883e+04 1.87619e+02 2.87029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36891e+04 -2.16668e+03 -1.48777e+05 5.73743e+02 -1.36013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46558e+04 -8.13571e+04 1.20996e+06 3.00906e+02 8.65039e+01 Constr. rmsd 3.16275e-06 DD step 40759999 vol min/aver 0.323 load imb.: force 7.0% pme mesh/force 1.183 Step Time 40760000 81520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25138e+03 2.42154e+04 1.70036e+04 1.97877e+02 2.89933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38760e+04 -2.04932e+03 -1.48339e+05 5.68295e+02 -1.35128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50201e+04 -8.01081e+04 1.21053e+06 3.02911e+02 1.01649e+03 Constr. rmsd 3.20277e-06 DD step 40764999 vol min/aver 0.355 load imb.: force 6.5% pme mesh/force 1.221 Step Time 40765000 81530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23480e+03 2.38418e+04 1.69034e+04 1.46651e+02 2.85175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36679e+04 -2.36902e+03 -1.48881e+05 5.59118e+02 -1.36381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52650e+04 -8.11157e+04 1.21066e+06 3.04260e+02 1.23382e+02 Constr. rmsd 3.28451e-06 DD step 40769999 vol min/aver 0.364 load imb.: force 8.9% pme mesh/force 1.213 Step Time 40770000 81540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38101e+03 2.38890e+04 1.67865e+04 1.97040e+02 2.81760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34325e+04 -1.91646e+03 -1.49090e+05 6.42046e+02 -1.35726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56273e+04 -8.00988e+04 1.21055e+06 3.06254e+02 -3.18893e+02 Constr. rmsd 3.16776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40774999 vol min/aver 0.320! load imb.: force 7.8% pme mesh/force 1.166 Step Time 40775000 81550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40616e+03 2.41483e+04 1.68931e+04 1.37208e+02 2.86018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36561e+04 -2.60229e+03 -1.47810e+05 5.98759e+02 -1.35025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50115e+04 -8.00133e+04 1.21075e+06 3.02864e+02 3.80778e+02 Constr. rmsd 3.12008e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40779999 vol min/aver 0.339! load imb.: force 6.1% pme mesh/force 1.191 Step Time 40780000 81560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58093e+03 2.42476e+04 1.68555e+04 1.99337e+02 2.77379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33434e+04 -2.60062e+03 -1.48270e+05 5.84840e+02 -1.34973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57334e+04 -7.92392e+04 1.21109e+06 3.06838e+02 -3.35080e+02 Constr. rmsd 3.28240e-06 DD step 40784999 vol min/aver 0.316 load imb.: force 5.8% pme mesh/force 1.192 Step Time 40785000 81570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30788e+03 2.39324e+04 1.70487e+04 1.90933e+02 2.82430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36602e+04 -2.48144e+03 -1.48106e+05 5.82563e+02 -1.35361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55144e+04 -7.98464e+04 1.21114e+06 3.05633e+02 -1.27503e+02 Constr. rmsd 3.17986e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40789999 vol min/aver 0.303! load imb.: force 5.4% pme mesh/force 1.195 Step Time 40790000 81580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35135e+03 2.39863e+04 1.69896e+04 1.52404e+02 2.81698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38363e+04 -2.09088e+03 -1.47676e+05 5.75867e+02 -1.34731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51938e+04 -7.95370e+04 1.21143e+06 3.03867e+02 2.64893e+01 Constr. rmsd 3.23428e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40794999 vol min/aver 0.294! load imb.: force 4.9% pme mesh/force 1.188 Step Time 40795000 81590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42828e+03 2.40008e+04 1.69484e+04 1.97794e+02 2.80682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38889e+04 -2.09797e+03 -1.48008e+05 5.78124e+02 -1.35035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56957e+04 -7.93392e+04 1.21127e+06 3.06630e+02 -9.21924e+00 Constr. rmsd 3.23053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40799999 vol min/aver 0.307! load imb.: force 7.7% pme mesh/force 1.214 Step Time 40800000 81600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52070e+03 2.43757e+04 1.66630e+04 1.69149e+02 2.80012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38392e+04 -2.70700e+03 -1.46785e+05 5.64314e+02 -1.34238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55658e+04 -7.86726e+04 1.21130e+06 3.05915e+02 -6.82664e+02 Constr. rmsd 3.28732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40804999 vol min/aver 0.308! load imb.: force 7.5% pme mesh/force 1.172 Step Time 40805000 81610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35775e+03 2.38015e+04 1.68095e+04 1.86561e+02 2.80727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36288e+04 -2.27633e+03 -1.49073e+05 5.91194e+02 -1.36424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51004e+04 -8.13240e+04 1.21180e+06 3.03353e+02 -2.98543e+02 Constr. rmsd 3.06541e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40809999 vol min/aver 0.294! load imb.: force 6.2% pme mesh/force 1.223 Step Time 40810000 81620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33137e+03 2.42528e+04 1.67649e+04 1.47688e+02 2.83031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41169e+04 -2.52040e+03 -1.47560e+05 5.55032e+02 -1.35315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52717e+04 -8.00433e+04 1.21207e+06 3.04296e+02 4.70462e+02 Constr. rmsd 2.98511e-06 DD step 40814999 vol min/aver 0.314 load imb.: force 7.4% pme mesh/force 1.194 Step Time 40815000 81630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30566e+03 2.44066e+04 1.69811e+04 1.94048e+02 2.94727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39049e+04 -2.40191e+03 -1.48841e+05 5.63283e+02 -1.35749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52199e+04 -8.05296e+04 1.21216e+06 3.04011e+02 6.83609e+01 Constr. rmsd 3.05181e-06 DD step 40819999 vol min/aver 0.314 load imb.: force 6.8% pme mesh/force 1.143 Step Time 40820000 81640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40549e+03 2.43473e+04 1.69135e+04 1.68243e+02 2.72331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40709e+04 -2.32267e+03 -1.47942e+05 5.99513e+02 -1.35178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51313e+04 -8.00469e+04 1.21221e+06 3.03524e+02 6.32020e+01 Constr. rmsd 3.11616e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40824999 vol min/aver 0.321! load imb.: force 6.8% pme mesh/force 1.216 Step Time 40825000 81650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37468e+03 2.39582e+04 1.67544e+04 1.81004e+02 2.81234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42401e+04 -2.72897e+03 -1.47254e+05 5.72474e+02 -1.35570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48320e+04 -8.07376e+04 1.21202e+06 3.01876e+02 -5.03075e+02 Constr. rmsd 3.10142e-06 DD step 40829999 vol min/aver 0.321 load imb.: force 10.1% pme mesh/force 1.230 Step Time 40830000 81660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37154e+03 2.39462e+04 1.67615e+04 1.64607e+02 2.77989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38464e+04 -1.78362e+03 -1.48404e+05 5.34330e+02 -1.35476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41186e+04 -8.13570e+04 1.21210e+06 2.97948e+02 -2.43970e+02 Constr. rmsd 3.03675e-06 DD step 40834999 vol min/aver 0.313 load imb.: force 7.6% pme mesh/force 1.132 Step Time 40835000 81670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20521e+03 2.37243e+04 1.69181e+04 1.85995e+02 2.83990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37895e+04 -2.07369e+03 -1.48375e+05 5.72385e+02 -1.35792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44961e+04 -8.12957e+04 1.21237e+06 3.00026e+02 1.65101e+02 Constr. rmsd 3.05823e-06 DD step 40839999 vol min/aver 0.303 load imb.: force 6.2% pme mesh/force 1.198 Step Time 40840000 81680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41766e+03 2.39360e+04 1.68185e+04 1.85960e+02 2.68359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37115e+04 -2.24895e+03 -1.48077e+05 5.80810e+02 -1.35415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44784e+04 -8.09363e+04 1.21278e+06 2.99929e+02 -8.06336e+00 Constr. rmsd 3.30484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40844999 vol min/aver 0.322! load imb.: force 6.4% pme mesh/force 1.219 Step Time 40845000 81690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36464e+03 2.37573e+04 1.68300e+04 2.05941e+02 2.84966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36077e+04 -2.52084e+03 -1.48638e+05 5.84172e+02 -1.36175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50284e+04 -8.11465e+04 1.21284e+06 3.02957e+02 -1.66814e+02 Constr. rmsd 3.08730e-06 DD step 40849999 vol min/aver 0.313 load imb.: force 7.7% pme mesh/force 1.193 Step Time 40850000 81700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35871e+03 2.39536e+04 1.67123e+04 1.96179e+02 2.82148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37757e+04 -2.34934e+03 -1.48308e+05 5.78826e+02 -1.35811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49717e+04 -8.08398e+04 1.21323e+06 3.02645e+02 6.42813e+02 Constr. rmsd 3.14558e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40854999 vol min/aver 0.333! load imb.: force 6.5% pme mesh/force 1.242 Step Time 40855000 81710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42627e+03 2.41026e+04 1.69222e+04 1.84614e+02 2.88688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39781e+04 -2.02734e+03 -1.48750e+05 5.89593e+02 -1.35644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49786e+04 -8.06649e+04 1.21321e+06 3.02683e+02 8.39193e+02 Constr. rmsd 3.18876e-06 DD step 40859999 vol min/aver 0.315 load imb.: force 7.6% pme mesh/force 1.221 Step Time 40860000 81720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41316e+03 2.43561e+04 1.69557e+04 1.49074e+02 2.60452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34031e+04 -1.32728e+03 -1.50016e+05 5.76773e+02 -1.35691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46198e+04 -8.10712e+04 1.21346e+06 3.00708e+02 -2.29054e+02 Constr. rmsd 3.15904e-06 DD step 40864999 vol min/aver 0.360 load imb.: force 5.4% pme mesh/force 1.202 Step Time 40865000 81730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40946e+03 2.38432e+04 1.69915e+04 1.38482e+02 2.75819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39232e+04 -2.88614e+03 -1.47241e+05 5.85551e+02 -1.35324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50439e+04 -8.02798e+04 1.21354e+06 3.03042e+02 -1.84299e+02 Constr. rmsd 3.15381e-06 DD step 40869999 vol min/aver 0.346 load imb.: force 6.9% pme mesh/force 1.177 Step Time 40870000 81740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42964e+03 2.36987e+04 1.69554e+04 1.70145e+02 2.84784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37695e+04 -2.21775e+03 -1.48802e+05 5.90358e+02 -1.36098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56392e+04 -8.04584e+04 1.21370e+06 3.06319e+02 1.90318e+02 Constr. rmsd 3.22625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40874999 vol min/aver 0.332! load imb.: force 6.2% pme mesh/force 1.236 Step Time 40875000 81750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44174e+03 2.38528e+04 1.69795e+04 1.69230e+02 2.77964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42211e+04 -2.65803e+03 -1.48244e+05 6.29841e+02 -1.36270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49136e+04 -8.13569e+04 1.21376e+06 3.02325e+02 -1.23698e+02 Constr. rmsd 3.04685e-06 DD step 40879999 vol min/aver 0.410 load imb.: force 5.6% pme mesh/force 1.249 Step Time 40880000 81760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44542e+03 2.35908e+04 1.69654e+04 1.43782e+02 2.85978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37755e+04 -1.96692e+03 -1.49255e+05 5.90972e+02 -1.36402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46628e+04 -8.17389e+04 1.21416e+06 3.00944e+02 2.74759e+02 Constr. rmsd 3.20634e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40884999 vol min/aver 0.346! load imb.: force 14.6% pme mesh/force 1.227 Step Time 40885000 81770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36539e+03 2.42171e+04 1.68886e+04 1.63430e+02 2.80928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36733e+04 -1.41297e+03 -1.49209e+05 6.10198e+02 -1.35241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48500e+04 -8.03909e+04 1.21412e+06 3.01974e+02 2.10251e+02 Constr. rmsd 3.24468e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40889999 vol min/aver 0.306! load imb.: force 10.5% pme mesh/force 1.152 Step Time 40890000 81780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46644e+03 2.41829e+04 1.70426e+04 1.71218e+02 2.81204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38357e+04 -2.20694e+03 -1.47639e+05 5.93653e+02 -1.34413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55595e+04 -7.88532e+04 1.21424e+06 3.05881e+02 4.14317e+02 Constr. rmsd 3.21464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40894999 vol min/aver 0.320! load imb.: force 6.1% pme mesh/force 1.245 Step Time 40895000 81790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58095e+03 2.38656e+04 1.71304e+04 1.41557e+02 2.82618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38057e+04 -2.49218e+03 -1.47261e+05 5.84590e+02 -1.34429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55627e+04 -7.88665e+04 1.21441e+06 3.05899e+02 -2.28547e+02 Constr. rmsd 3.33545e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40899999 vol min/aver 0.318! load imb.: force 6.5% pme mesh/force 1.201 Step Time 40900000 81800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36959e+03 2.39074e+04 1.70046e+04 1.58006e+02 2.82376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37530e+04 -1.86604e+03 -1.48584e+05 5.72612e+02 -1.35367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49978e+04 -8.03689e+04 1.21459e+06 3.02788e+02 3.87544e+02 Constr. rmsd 3.08825e-06 DD step 40904999 vol min/aver 0.314 load imb.: force 7.7% pme mesh/force 1.172 Step Time 40905000 81810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39683e+03 2.41152e+04 1.70723e+04 1.54901e+02 2.85251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36305e+04 -2.59242e+03 -1.48164e+05 5.67090e+02 -1.35228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54318e+04 -7.97963e+04 1.21476e+06 3.05178e+02 -6.58324e+02 Constr. rmsd 3.29818e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40909999 vol min/aver 0.297! load imb.: force 6.1% pme mesh/force 1.194 Step Time 40910000 81820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40721e+03 2.39197e+04 1.70833e+04 1.76323e+02 2.82945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37923e+04 -2.07427e+03 -1.48243e+05 6.00604e+02 -1.35093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51666e+04 -7.99264e+04 1.21474e+06 3.03718e+02 7.11927e+01 Constr. rmsd 3.13185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40914999 vol min/aver 0.321! load imb.: force 23.7% pme mesh/force 1.062 Step Time 40915000 81830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32490e+03 2.40697e+04 1.70303e+04 1.42148e+02 2.84096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36211e+04 -2.22178e+03 -1.48626e+05 6.12118e+02 -1.35449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47207e+04 -8.07281e+04 1.21492e+06 3.01263e+02 -1.30698e+02 Constr. rmsd 3.28212e-06 DD step 40919999 vol min/aver 0.321 load imb.: force 6.5% pme mesh/force 1.242 Step Time 40920000 81840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31125e+03 2.39357e+04 1.71344e+04 1.89698e+02 2.82093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33321e+04 -1.87418e+03 -1.48773e+05 5.75897e+02 -1.35011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50347e+04 -7.99765e+04 1.21500e+06 3.02992e+02 2.54249e+02 Constr. rmsd 3.19705e-06 DD step 40924999 vol min/aver 0.325 load imb.: force 10.5% pme mesh/force 1.195 Step Time 40925000 81850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34558e+03 2.38229e+04 1.70904e+04 1.91599e+02 2.86011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36610e+04 -1.78981e+03 -1.48951e+05 5.70757e+02 -1.35521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44880e+04 -8.10328e+04 1.21525e+06 2.99981e+02 -2.12902e+02 Constr. rmsd 2.99724e-06 DD step 40929999 vol min/aver 0.325 load imb.: force 6.9% pme mesh/force 1.218 Step Time 40930000 81860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35973e+03 2.39564e+04 1.70953e+04 1.49525e+02 2.80324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38906e+04 -1.85877e+03 -1.48579e+05 5.81051e+02 -1.35383e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49189e+04 -8.04640e+04 1.21528e+06 3.02354e+02 8.41838e-01 Constr. rmsd 3.23040e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40934999 vol min/aver 0.299! load imb.: force 7.2% pme mesh/force 1.219 Step Time 40935000 81870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45162e+03 2.38164e+04 1.69233e+04 1.48981e+02 2.84139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33396e+04 -2.19315e+03 -1.48279e+05 6.18293e+02 -1.35012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47790e+04 -8.02327e+04 1.21539e+06 3.01584e+02 -7.59171e+01 Constr. rmsd 3.13633e-06 DD step 40939999 vol min/aver 0.310 load imb.: force 10.1% pme mesh/force 1.205 Step Time 40940000 81880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14286e+03 2.37594e+04 1.69988e+04 1.51860e+02 2.86449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33306e+04 -1.95142e+03 -1.48695e+05 6.22484e+02 -1.35437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54066e+04 -8.00304e+04 1.21559e+06 3.05039e+02 1.19629e+02 Constr. rmsd 3.16108e-06 DD step 40944999 vol min/aver 0.348 load imb.: force 14.7% pme mesh/force 1.075 Step Time 40945000 81890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32997e+03 2.38077e+04 1.69621e+04 1.70213e+02 2.77491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37268e+04 -1.69444e+03 -1.48977e+05 5.61030e+02 -1.35793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40683e+04 -8.17244e+04 1.21614e+06 2.97671e+02 6.85785e+02 Constr. rmsd 3.03625e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40949999 vol min/aver 0.313! load imb.: force 7.2% pme mesh/force 1.155 Step Time 40950000 81900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29592e+03 2.40548e+04 1.68257e+04 1.71904e+02 2.82531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34782e+04 -2.17542e+03 -1.49025e+05 5.97605e+02 -1.35908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54739e+04 -8.04339e+04 1.21627e+06 3.05409e+02 -3.14727e+01 Constr. rmsd 3.20647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40954999 vol min/aver 0.307! load imb.: force 8.3% pme mesh/force 1.199 Step Time 40955000 81910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44272e+03 2.39641e+04 1.69847e+04 1.66594e+02 2.83220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34938e+04 -2.74116e+03 -1.48245e+05 6.11341e+02 -1.35478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48324e+04 -8.06457e+04 1.21647e+06 3.01878e+02 -2.22060e+02 Constr. rmsd 3.07498e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40959999 vol min/aver 0.303! load imb.: force 8.0% pme mesh/force 1.184 Step Time 40960000 81920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35481e+03 2.40910e+04 1.69985e+04 1.91202e+02 2.83506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36455e+04 -2.26055e+03 -1.48499e+05 5.96041e+02 -1.35338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52089e+04 -8.01292e+04 1.21652e+06 3.03951e+02 4.82879e+01 Constr. rmsd 3.22547e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40964999 vol min/aver 0.310! load imb.: force 6.7% pme mesh/force 1.182 Step Time 40965000 81930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39265e+03 2.38568e+04 1.70517e+04 1.73149e+02 2.82453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34148e+04 -2.99836e+03 -1.48449e+05 5.54020e+02 -1.36009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46707e+04 -8.13386e+04 1.21680e+06 3.00987e+02 3.57985e+02 Constr. rmsd 3.38486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40969999 vol min/aver 0.292! load imb.: force 6.9% pme mesh/force 1.153 Step Time 40970000 81940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29742e+03 2.40109e+04 1.70133e+04 2.07591e+02 2.80119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37268e+04 -2.52470e+03 -1.49038e+05 5.62586e+02 -1.36397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56396e+04 -8.07572e+04 1.21699e+06 3.06322e+02 2.62877e+02 Constr. rmsd 3.15407e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40974999 vol min/aver 0.295! load imb.: force 6.7% pme mesh/force 1.204 Step Time 40975000 81950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33483e+03 2.40785e+04 1.68812e+04 1.80670e+02 2.86348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32126e+04 -1.93646e+03 -1.49308e+05 5.58528e+02 -1.35560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43400e+04 -8.12201e+04 1.21691e+06 2.99167e+02 7.46831e+02 Constr. rmsd 3.13869e-06 DD step 40979999 vol min/aver 0.326 load imb.: force 6.8% pme mesh/force 1.201 Step Time 40980000 81960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35984e+03 2.40006e+04 1.70030e+04 1.70059e+02 2.84248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35397e+04 -1.24669e+03 -1.49351e+05 5.73442e+02 -1.35188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49879e+04 -8.02004e+04 1.21698e+06 3.02734e+02 3.75152e+02 Constr. rmsd 3.19451e-06 DD step 40984999 vol min/aver 0.325 load imb.: force 9.6% pme mesh/force 1.167 Step Time 40985000 81970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40602e+03 2.38849e+04 1.68481e+04 1.45828e+02 2.85187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32495e+04 -1.95993e+03 -1.49648e+05 5.89277e+02 -1.36132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56031e+04 -8.05288e+04 1.21743e+06 3.06121e+02 2.25045e+02 Constr. rmsd 3.21479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40989999 vol min/aver 0.305! load imb.: force 6.8% pme mesh/force 1.189 Step Time 40990000 81980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34993e+03 2.35930e+04 1.68132e+04 1.42833e+02 2.82788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33605e+04 -2.17007e+03 -1.48870e+05 6.00916e+02 -1.36073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53411e+04 -8.07320e+04 1.21758e+06 3.04678e+02 9.08937e+01 Constr. rmsd 3.11392e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40994999 vol min/aver 0.298! load imb.: force 8.0% pme mesh/force 1.181 Step Time 40995000 81990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44549e+03 2.42856e+04 1.68613e+04 1.88460e+02 2.82458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37821e+04 -2.76123e+03 -1.47549e+05 5.72788e+02 -1.34914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51711e+04 -7.97431e+04 1.21755e+06 3.03743e+02 -1.37721e+02 Constr. rmsd 3.21779e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 40999999 vol min/aver 0.300! load imb.: force 5.9% pme mesh/force 1.223 Step Time 41000000 82000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24373e+03 2.39506e+04 1.68697e+04 1.84228e+02 2.84151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37403e+04 -2.06262e+03 -1.48904e+05 5.71898e+02 -1.36045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54306e+04 -8.06145e+04 1.21775e+06 3.05171e+02 2.45475e+02 Constr. rmsd 3.13512e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41004999 vol min/aver 0.300! load imb.: force 6.3% pme mesh/force 1.238 Step Time 41005000 82010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45121e+03 2.43179e+04 1.69901e+04 1.43258e+02 2.73560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37263e+04 -2.05604e+03 -1.47572e+05 5.91494e+02 -1.34124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53355e+04 -7.87889e+04 1.21773e+06 3.04648e+02 -2.97651e+02 Constr. rmsd 3.29964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41009999 vol min/aver 0.314! load imb.: force 6.0% pme mesh/force 1.212 Step Time 41010000 82020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29818e+03 2.39847e+04 1.71585e+04 1.64728e+02 2.83241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36390e+04 -2.47018e+03 -1.47868e+05 5.82361e+02 -1.34956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45634e+04 -8.03925e+04 1.21798e+06 3.00397e+02 -2.08337e+02 Constr. rmsd 3.18448e-06 DD step 41014999 vol min/aver 0.342 load imb.: force 6.1% pme mesh/force 1.234 Step Time 41015000 82030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34792e+03 2.41519e+04 1.69276e+04 2.06089e+02 2.80738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34718e+04 -1.87122e+03 -1.49385e+05 6.08122e+02 -1.35680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51155e+04 -8.05641e+04 1.21810e+06 3.03436e+02 4.62393e+02 Constr. rmsd 3.23977e-06 DD step 41019999 vol min/aver 0.359 load imb.: force 6.2% pme mesh/force 1.215 Step Time 41020000 82040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32280e+03 2.38626e+04 1.70407e+04 2.06252e+02 2.94079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36492e+04 -1.88212e+03 -1.48925e+05 5.85497e+02 -1.35498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53553e+04 -8.01425e+04 1.21832e+06 3.04757e+02 5.09718e+02 Constr. rmsd 3.06398e-06 DD step 41024999 vol min/aver 0.354 load imb.: force 6.0% pme mesh/force 1.234 Step Time 41025000 82050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31922e+03 2.38768e+04 1.68740e+04 1.95011e+02 2.80682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34292e+04 -1.67402e+03 -1.49684e+05 5.77696e+02 -1.36138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48202e+04 -8.13174e+04 1.21849e+06 3.01810e+02 1.81615e+02 Constr. rmsd 3.17298e-06 DD step 41029999 vol min/aver 0.340 load imb.: force 6.1% pme mesh/force 1.219 Step Time 41030000 82060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48851e+03 2.41188e+04 1.66468e+04 1.74302e+02 2.82691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31137e+04 -1.36798e+03 -1.49905e+05 5.69712e+02 -1.35561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53732e+04 -8.01883e+04 1.21845e+06 3.04855e+02 1.85481e+02 Constr. rmsd 3.17461e-06 DD step 41034999 vol min/aver 0.341 load imb.: force 6.9% pme mesh/force 1.220 Step Time 41035000 82070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40933e+03 2.38825e+04 1.69613e+04 1.91285e+02 2.85391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34275e+04 -2.04723e+03 -1.48824e+05 6.03598e+02 -1.35397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54110e+04 -7.99856e+04 1.21855e+06 3.05063e+02 -4.94634e+01 Constr. rmsd 3.17186e-06 DD step 41039999 vol min/aver 0.339 load imb.: force 7.0% pme mesh/force 1.205 Step Time 41040000 82080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38087e+03 2.39820e+04 1.68962e+04 1.82229e+02 2.73131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35280e+04 -1.49186e+03 -1.48779e+05 5.71208e+02 -1.35055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49556e+04 -8.00990e+04 1.21863e+06 3.02556e+02 1.69757e+02 Constr. rmsd 3.09269e-06 DD step 41044999 vol min/aver 0.342 load imb.: force 6.7% pme mesh/force 1.150 Step Time 41045000 82090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35848e+03 2.39043e+04 1.69364e+04 1.79239e+02 2.85666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32956e+04 -2.60133e+03 -1.48235e+05 5.53246e+02 -1.35344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42249e+04 -8.11186e+04 1.21891e+06 2.98533e+02 1.27856e+01 Constr. rmsd 3.06190e-06 DD step 41049999 vol min/aver 0.362 load imb.: force 6.7% pme mesh/force 1.220 Step Time 41050000 82100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48007e+03 2.41759e+04 1.66949e+04 1.67150e+02 2.76783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33238e+04 -1.82358e+03 -1.49312e+05 5.67350e+02 -1.35606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51191e+04 -8.04869e+04 1.21886e+06 3.03456e+02 7.62645e+00 Constr. rmsd 3.15024e-06 DD step 41054999 vol min/aver 0.356 load imb.: force 8.0% pme mesh/force 1.201 Step Time 41055000 82110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51622e+03 2.42079e+04 1.69957e+04 1.65856e+02 2.86868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35551e+04 -2.06463e+03 -1.48108e+05 5.79926e+02 -1.34393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53940e+04 -7.89991e+04 1.21928e+06 3.04970e+02 2.64303e+02 Constr. rmsd 3.28699e-06 DD step 41059999 vol min/aver 0.332 load imb.: force 6.9% pme mesh/force 1.231 Step Time 41060000 82120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30821e+03 2.39980e+04 1.67949e+04 1.77576e+02 2.78160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33412e+04 -2.33380e+03 -1.49129e+05 5.79214e+02 -1.36164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48690e+04 -8.12954e+04 1.21932e+06 3.02079e+02 1.21124e+02 Constr. rmsd 3.38835e-06 DD step 41064999 vol min/aver 0.364 load imb.: force 5.4% pme mesh/force 1.231 Step Time 41065000 82130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42300e+03 2.42862e+04 1.67497e+04 1.56670e+02 2.85395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32135e+04 -2.00115e+03 -1.49047e+05 5.70390e+02 -1.35221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60968e+04 -7.91246e+04 1.21960e+06 3.08839e+02 1.34486e+02 Constr. rmsd 3.19481e-06 DD step 41069999 vol min/aver 0.328 load imb.: force 9.6% pme mesh/force 1.233 Step Time 41070000 82140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50237e+03 2.36378e+04 1.68964e+04 1.39089e+02 2.85623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34427e+04 -1.99886e+03 -1.49194e+05 5.43000e+02 -1.36061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47931e+04 -8.12681e+04 1.21977e+06 3.01662e+02 -1.76325e+02 Constr. rmsd 3.10283e-06 DD step 41074999 vol min/aver 0.364 load imb.: force 9.9% pme mesh/force 1.210 Step Time 41075000 82150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27513e+03 2.40458e+04 1.69158e+04 1.41353e+02 2.92255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30970e+04 -2.66076e+03 -1.48156e+05 5.45862e+02 -1.35067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54220e+04 -7.96449e+04 1.21990e+06 3.05124e+02 9.73709e+01 Constr. rmsd 3.14808e-06 DD step 41079999 vol min/aver 0.354 load imb.: force 5.7% pme mesh/force 1.173 Step Time 41080000 82160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36775e+03 2.42185e+04 1.69260e+04 1.83925e+02 2.59955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34742e+04 -2.07906e+03 -1.48294e+05 5.39065e+02 -1.35013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61916e+04 -7.88213e+04 1.22009e+06 3.09361e+02 -4.29577e+02 Constr. rmsd 3.33793e-06 DD step 41084999 vol min/aver 0.333 load imb.: force 5.3% pme mesh/force 1.191 Step Time 41085000 82170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43348e+03 2.44245e+04 1.68720e+04 1.84256e+02 2.87221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34072e+04 -1.96972e+03 -1.47604e+05 5.97462e+02 -1.33597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53139e+04 -7.82827e+04 1.22014e+06 3.04529e+02 -2.63730e+02 Constr. rmsd 3.20042e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41089999 vol min/aver 0.314! load imb.: force 5.8% pme mesh/force 1.219 Step Time 41090000 82180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40410e+03 2.35938e+04 1.66851e+04 1.68314e+02 2.73284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33778e+04 -1.33575e+03 -1.50115e+05 5.64979e+02 -1.36679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49642e+04 -8.17150e+04 1.22038e+06 3.02603e+02 -3.25997e+02 Constr. rmsd 3.09685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41094999 vol min/aver 0.312! load imb.: force 6.4% pme mesh/force 1.226 Step Time 41095000 82190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32145e+03 2.43619e+04 1.67667e+04 1.64675e+02 2.81485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36592e+04 -2.35375e+03 -1.47541e+05 5.93732e+02 -1.34530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57806e+04 -7.87496e+04 1.22037e+06 3.07098e+02 3.36909e+02 Constr. rmsd 3.17866e-06 DD step 41099999 vol min/aver 0.305 load imb.: force 5.9% pme mesh/force 1.205 Step Time 41100000 82200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42194e+03 2.39568e+04 1.66552e+04 1.58939e+02 2.78576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35095e+04 -2.41343e+03 -1.48079e+05 5.45858e+02 -1.35477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51843e+04 -8.02931e+04 1.22037e+06 3.03815e+02 -8.61842e+02 Constr. rmsd 3.15385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41104999 vol min/aver 0.295! load imb.: force 7.1% pme mesh/force 1.173 Step Time 41105000 82210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49035e+03 2.39554e+04 1.68883e+04 1.35466e+02 2.78738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33596e+04 -2.26532e+03 -1.48612e+05 5.99141e+02 -1.35380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57979e+04 -7.95826e+04 1.22070e+06 3.07193e+02 -3.61383e+02 Constr. rmsd 3.32388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41109999 vol min/aver 0.295! load imb.: force 6.7% pme mesh/force 1.185 Step Time 41110000 82220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30392e+03 2.36332e+04 1.68397e+04 1.98854e+02 2.79940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36143e+04 -1.61061e+03 -1.49034e+05 5.62386e+02 -1.35921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43879e+04 -8.15331e+04 1.22096e+06 2.99431e+02 5.48307e+02 Constr. rmsd 3.30593e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41114999 vol min/aver 0.296! load imb.: force 6.3% pme mesh/force 1.173 Step Time 41115000 82230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34845e+03 2.41653e+04 1.69044e+04 1.60684e+02 2.76594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36068e+04 -1.67374e+03 -1.49320e+05 6.19991e+02 -1.35636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47381e+04 -8.08976e+04 1.22102e+06 3.01358e+02 9.26900e+01 Constr. rmsd 3.21741e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41119999 vol min/aver 0.300! load imb.: force 6.3% pme mesh/force 1.194 Step Time 41120000 82240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59940e+03 2.36477e+04 1.70201e+04 1.95748e+02 2.78725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34451e+04 -2.57821e+03 -1.47849e+05 5.68472e+02 -1.35053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57112e+04 -7.93423e+04 1.22111e+06 3.06716e+02 9.48937e+01 Constr. rmsd 3.34711e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41124999 vol min/aver 0.288! load imb.: force 7.9% pme mesh/force 1.173 Step Time 41125000 82250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36202e+03 2.39715e+04 1.69712e+04 1.62157e+02 2.83697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38310e+04 -2.04955e+03 -1.48681e+05 5.94098e+02 -1.35664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60453e+04 -7.96183e+04 1.22162e+06 3.08555e+02 1.13643e+02 Constr. rmsd 3.40644e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41129999 vol min/aver 0.298! load imb.: force 6.0% pme mesh/force 1.221 Step Time 41130000 82260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38073e+03 2.40329e+04 1.65734e+04 1.77858e+02 2.81188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36625e+04 -2.96282e+03 -1.48091e+05 5.78427e+02 -1.36161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51682e+04 -8.09927e+04 1.22174e+06 3.03726e+02 -3.29566e+02 Constr. rmsd 3.24597e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41134999 vol min/aver 0.319! load imb.: force 6.7% pme mesh/force 1.190 Step Time 41135000 82270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29751e+03 2.40540e+04 1.68544e+04 1.81999e+02 2.83137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36162e+04 -2.17341e+03 -1.48678e+05 5.72749e+02 -1.35675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47026e+04 -8.09728e+04 1.22180e+06 3.01163e+02 9.32553e+01 Constr. rmsd 3.18751e-06 DD step 41139999 vol min/aver 0.345 load imb.: force 8.7% pme mesh/force 1.161 Step Time 41140000 82280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32633e+03 2.40326e+04 1.69718e+04 1.46315e+02 2.80541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36673e+04 -2.26704e+03 -1.47799e+05 5.63721e+02 -1.34888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58558e+04 -7.90319e+04 1.22169e+06 3.07512e+02 -1.32072e+02 Constr. rmsd 3.21311e-06 DD step 41144999 vol min/aver 0.321 load imb.: force 6.7% pme mesh/force 1.198 Step Time 41145000 82290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19844e+03 2.39544e+04 1.68402e+04 1.83061e+02 2.81427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36444e+04 -1.74948e+03 -1.48481e+05 5.68757e+02 -1.35316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55529e+04 -7.97632e+04 1.22196e+06 3.05845e+02 2.28322e+02 Constr. rmsd 3.26476e-06 DD step 41149999 vol min/aver 0.322 load imb.: force 6.1% pme mesh/force 1.237 Step Time 41150000 82300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42804e+03 2.38777e+04 1.67509e+04 1.62241e+02 2.87086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34694e+04 -2.41571e+03 -1.48056e+05 6.01550e+02 -1.35250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54326e+04 -7.98174e+04 1.22201e+06 3.05182e+02 -2.67699e+02 Constr. rmsd 3.26296e-06 DD step 41154999 vol min/aver 0.317 load imb.: force 8.1% pme mesh/force 1.221 Step Time 41155000 82310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38673e+03 2.40473e+04 1.67835e+04 1.57482e+02 2.72430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39976e+04 -1.44615e+03 -1.49503e+05 6.37254e+02 -1.36210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53153e+04 -8.08946e+04 1.22224e+06 3.04537e+02 -1.49386e+02 Constr. rmsd 3.40085e-06 DD step 41159999 vol min/aver 0.323 load imb.: force 7.3% pme mesh/force 1.197 Step Time 41160000 82320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29395e+03 2.43055e+04 1.67373e+04 1.84229e+02 2.74069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34671e+04 -1.89791e+03 -1.48843e+05 6.08363e+02 -1.35338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49579e+04 -8.03797e+04 1.22249e+06 3.02569e+02 1.18093e+02 Constr. rmsd 3.30822e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41164999 vol min/aver 0.298! load imb.: force 5.6% pme mesh/force 1.176 Step Time 41165000 82330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27373e+03 2.41966e+04 1.68706e+04 1.77352e+02 2.72227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38761e+04 -2.40791e+03 -1.48692e+05 5.86655e+02 -1.36149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55045e+04 -8.06440e+04 1.22272e+06 3.05578e+02 -5.03885e+02 Constr. rmsd 3.22750e-06 DD step 41169999 vol min/aver 0.327 load imb.: force 4.6% pme mesh/force 1.195 Step Time 41170000 82340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29208e+03 2.40938e+04 1.68306e+04 1.76054e+02 2.85802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36873e+04 -2.37301e+03 -1.48827e+05 5.32402e+02 -1.36104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45869e+04 -8.15170e+04 1.22293e+06 3.00526e+02 -9.48704e+01 Constr. rmsd 3.06533e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41174999 vol min/aver 0.305! load imb.: force 8.1% pme mesh/force 1.169 Step Time 41175000 82350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57946e+03 2.41151e+04 1.69993e+04 1.40845e+02 2.81437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41993e+04 -2.47148e+03 -1.47606e+05 5.73370e+02 -1.35054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52622e+04 -7.97919e+04 1.22300e+06 3.04244e+02 7.20838e+00 Constr. rmsd 3.11575e-06 DD step 41179999 vol min/aver 0.313 load imb.: force 5.8% pme mesh/force 1.228 Step Time 41180000 82360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43380e+03 2.38934e+04 1.67705e+04 1.62254e+02 2.83876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36146e+04 -2.14590e+03 -1.48588e+05 5.70085e+02 -1.35679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48184e+04 -8.08610e+04 1.22313e+06 3.01801e+02 -2.55023e+01 Constr. rmsd 3.07336e-06 DD step 41184999 vol min/aver 0.324 load imb.: force 5.9% pme mesh/force 1.215 Step Time 41185000 82370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32681e+03 2.36469e+04 1.67754e+04 1.85579e+02 2.90037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33708e+04 -2.15409e+03 -1.48514e+05 5.89444e+02 -1.35614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49840e+04 -8.06300e+04 1.22327e+06 3.02712e+02 -4.30522e+01 Constr. rmsd 3.26519e-06 DD step 41189999 vol min/aver 0.321 load imb.: force 7.0% pme mesh/force 1.202 Step Time 41190000 82380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45364e+03 2.40015e+04 1.66479e+04 1.85115e+02 2.84220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35250e+04 -2.71363e+03 -1.47947e+05 5.70918e+02 -1.35484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41186e+04 -8.13656e+04 1.22353e+06 2.97948e+02 -1.84283e+02 Constr. rmsd 3.21265e-06 DD step 41194999 vol min/aver 0.308 load imb.: force 8.5% pme mesh/force 1.163 Step Time 41195000 82390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33213e+03 2.41494e+04 1.68105e+04 1.96877e+02 2.81828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34676e+04 -2.59940e+03 -1.47849e+05 6.17334e+02 -1.34991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52171e+04 -7.97741e+04 1.22363e+06 3.03996e+02 1.13838e+02 Constr. rmsd 3.21891e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41199999 vol min/aver 0.303! load imb.: force 6.3% pme mesh/force 1.184 Step Time 41200000 82400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27699e+03 2.37611e+04 1.69430e+04 1.73182e+02 2.81058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38124e+04 -1.90500e+03 -1.48346e+05 5.99695e+02 -1.35499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45944e+04 -8.09048e+04 1.22362e+06 3.00568e+02 -2.04928e+02 Constr. rmsd 3.13924e-06 DD step 41204999 vol min/aver 0.318 load imb.: force 7.9% pme mesh/force 1.201 Step Time 41205000 82410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31012e+03 2.40555e+04 1.68518e+04 1.57475e+02 2.86401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35127e+04 -2.30527e+03 -1.48566e+05 5.66761e+02 -1.35578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41895e+04 -8.13884e+04 1.22380e+06 2.98338e+02 -7.61210e+01 Constr. rmsd 3.16613e-06 DD step 41209999 vol min/aver 0.313 load imb.: force 6.0% pme mesh/force 1.211 Step Time 41210000 82420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34182e+03 2.36657e+04 1.69616e+04 1.74158e+02 2.87655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36090e+04 -1.95927e+03 -1.49801e+05 6.10728e+02 -1.36739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46610e+04 -8.20778e+04 1.22416e+06 3.00934e+02 1.81312e+02 Constr. rmsd 3.06042e-06 DD step 41214999 vol min/aver 0.323 load imb.: force 6.2% pme mesh/force 1.242 Step Time 41215000 82430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45802e+03 2.37548e+04 1.66571e+04 1.73942e+02 2.80431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35438e+04 -1.98877e+03 -1.49212e+05 5.86098e+02 -1.36310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49466e+04 -8.13638e+04 1.22425e+06 3.02507e+02 -3.52149e+02 Constr. rmsd 3.26012e-06 DD step 41219999 vol min/aver 0.336 load imb.: force 7.7% pme mesh/force 1.225 Step Time 41220000 82440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37491e+03 2.39766e+04 1.67567e+04 1.95018e+02 2.82910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33447e+04 -2.24789e+03 -1.48278e+05 5.88726e+02 -1.35149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49636e+04 -8.01857e+04 1.22460e+06 3.02600e+02 -2.24156e+01 Constr. rmsd 3.20742e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41224999 vol min/aver 0.299! load imb.: force 6.5% pme mesh/force 1.173 Step Time 41225000 82450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35295e+03 2.43842e+04 1.67952e+04 1.18541e+02 2.81025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32969e+04 -2.06403e+03 -1.48415e+05 5.75494e+02 -1.34739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49172e+04 -7.98222e+04 1.22478e+06 3.02344e+02 1.67250e+02 Constr. rmsd 3.20367e-06 DD step 41229999 vol min/aver 0.339 load imb.: force 5.5% pme mesh/force 1.185 Step Time 41230000 82460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27180e+03 2.40261e+04 1.67482e+04 2.06171e+02 2.83170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35019e+04 -1.98680e+03 -1.48382e+05 5.94385e+02 -1.35192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52304e+04 -7.99615e+04 1.22480e+06 3.04069e+02 -2.83255e+02 Constr. rmsd 3.08052e-06 DD step 41234999 vol min/aver 0.329 load imb.: force 9.2% pme mesh/force 1.177 Step Time 41235000 82470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27818e+03 2.42086e+04 1.69333e+04 1.99345e+02 2.78397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37588e+04 -2.75410e+03 -1.47650e+05 5.76987e+02 -1.35182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55726e+04 -7.96095e+04 1.22494e+06 3.05953e+02 -5.18022e+02 Constr. rmsd 3.31539e-06 DD step 41239999 vol min/aver 0.331 load imb.: force 7.4% pme mesh/force 1.227 Step Time 41240000 82480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45014e+03 2.43016e+04 1.66964e+04 1.35540e+02 2.68597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36273e+04 -2.33993e+03 -1.48300e+05 5.66342e+02 -1.35432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47674e+04 -8.06641e+04 1.22518e+06 3.01520e+02 -3.09159e+02 Constr. rmsd 3.18322e-06 DD step 41244999 vol min/aver 0.330 load imb.: force 6.8% pme mesh/force 1.204 Step Time 41245000 82490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25251e+03 2.42163e+04 1.68714e+04 1.92974e+02 2.72624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39411e+04 -2.29889e+03 -1.47746e+05 5.61374e+02 -1.35165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52066e+04 -7.99583e+04 1.22524e+06 3.03938e+02 -7.11794e+01 Constr. rmsd 3.17282e-06 DD step 41249999 vol min/aver 0.311 load imb.: force 7.9% pme mesh/force 1.231 Step Time 41250000 82500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40279e+03 2.46040e+04 1.68754e+04 1.50127e+02 2.77482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38064e+04 -1.76620e+03 -1.48023e+05 5.76052e+02 -1.34212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56145e+04 -7.85977e+04 1.22526e+06 3.06184e+02 9.34570e+01 Constr. rmsd 3.24483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41254999 vol min/aver 0.309! load imb.: force 5.8% pme mesh/force 1.169 Step Time 41255000 82510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39848e+03 2.40745e+04 1.68655e+04 1.78440e+02 2.81590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39249e+04 -2.18108e+03 -1.47841e+05 5.97332e+02 -1.35017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52643e+04 -7.97528e+04 1.22543e+06 3.04255e+02 -2.26351e+02 Constr. rmsd 3.18734e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41259999 vol min/aver 0.287! load imb.: force 7.2% pme mesh/force 1.169 Step Time 41260000 82520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48644e+03 2.39903e+04 1.69577e+04 1.77010e+02 2.92623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37994e+04 -1.85201e+03 -1.47984e+05 5.71165e+02 -1.34527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52740e+04 -7.92528e+04 1.22571e+06 3.04309e+02 2.34902e+02 Constr. rmsd 3.08003e-06 DD step 41264999 vol min/aver 0.352 load imb.: force 5.9% pme mesh/force 1.199 Step Time 41265000 82530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19997e+03 2.41805e+04 1.70440e+04 2.11510e+02 2.83081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36368e+04 -1.91848e+03 -1.48672e+05 5.70182e+02 -1.35191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50190e+04 -8.01717e+04 1.22584e+06 3.02905e+02 2.05424e+02 Constr. rmsd 3.15227e-06 DD step 41269999 vol min/aver 0.461 load imb.: force 11.7% pme mesh/force 1.254 Step Time 41270000 82540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30586e+03 2.39299e+04 1.69022e+04 1.80579e+02 2.84752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33261e+04 -1.77910e+03 -1.49741e+05 5.76473e+02 -1.36103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52919e+04 -8.08114e+04 1.22585e+06 3.04408e+02 9.87852e+01 Constr. rmsd 3.26387e-06 DD step 41274999 vol min/aver 0.379 load imb.: force 6.0% pme mesh/force 1.189 Step Time 41275000 82550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26536e+03 2.40184e+04 1.68921e+04 1.59970e+02 2.77788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30397e+04 -2.06938e+03 -1.48675e+05 6.06032e+02 -1.35065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50792e+04 -7.99857e+04 1.22602e+06 3.03236e+02 -1.83557e+02 Constr. rmsd 3.11846e-06 DD step 41279999 vol min/aver 0.422 load imb.: force 4.9% pme mesh/force 1.200 Step Time 41280000 82560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45833e+03 2.36517e+04 1.67399e+04 1.60221e+02 2.91572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31156e+04 -2.05238e+03 -1.48773e+05 6.13386e+02 -1.35402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48084e+04 -8.05933e+04 1.22625e+06 3.01746e+02 -3.52148e+02 Constr. rmsd 3.28923e-06 DD step 41284999 vol min/aver 0.355 load imb.: force 5.9% pme mesh/force 1.156 Step Time 41285000 82570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47753e+03 2.39077e+04 1.69215e+04 2.04629e+02 2.87508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31434e+04 -1.67362e+03 -1.49781e+05 5.66938e+02 -1.35644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64423e+04 -7.92022e+04 1.22658e+06 3.10741e+02 2.88967e+02 Constr. rmsd 3.19707e-06 DD step 41289999 vol min/aver 0.336 load imb.: force 6.7% pme mesh/force 1.183 Step Time 41290000 82580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30899e+03 2.41715e+04 1.69454e+04 1.49241e+02 2.78824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32781e+04 -2.47267e+03 -1.48252e+05 5.76723e+02 -1.35062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51592e+04 -7.99031e+04 1.22659e+06 3.03677e+02 -2.11681e+02 Constr. rmsd 3.21431e-06 DD step 41294999 vol min/aver 0.354 load imb.: force 7.2% pme mesh/force 1.173 Step Time 41295000 82590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29967e+03 2.37313e+04 1.67340e+04 1.67510e+02 2.81393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31873e+04 -1.99596e+03 -1.48893e+05 5.99747e+02 -1.35730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48045e+04 -8.09254e+04 1.22671e+06 3.01724e+02 2.95088e+02 Constr. rmsd 3.18963e-06 DD step 41299999 vol min/aver 0.385 load imb.: force 7.8% pme mesh/force 1.181 Step Time 41300000 82600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38538e+03 2.43376e+04 1.69441e+04 1.63710e+02 2.84680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32599e+04 -2.45445e+03 -1.48023e+05 5.79065e+02 -1.34481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46553e+04 -7.98258e+04 1.22675e+06 3.00903e+02 -5.73232e+02 Constr. rmsd 3.18895e-06 DD step 41304999 vol min/aver 0.347 load imb.: force 5.3% pme mesh/force 1.217 Step Time 41305000 82610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32184e+03 2.40666e+04 1.70413e+04 1.83922e+02 2.85698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38077e+04 -2.48357e+03 -1.47738e+05 5.78846e+02 -1.34980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47804e+04 -8.01994e+04 1.22693e+06 3.01592e+02 9.45643e+01 Constr. rmsd 3.11425e-06 DD step 41309999 vol min/aver 0.356 load imb.: force 6.0% pme mesh/force 1.187 Step Time 41310000 82620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29964e+03 2.39111e+04 1.67599e+04 1.86929e+02 2.92733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38119e+04 -1.88119e+03 -1.48309e+05 5.85851e+02 -1.35331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57527e+04 -7.95784e+04 1.22706e+06 3.06944e+02 5.82619e+02 Constr. rmsd 3.26453e-06 DD step 41314999 vol min/aver 0.346 load imb.: force 6.1% pme mesh/force 1.200 Step Time 41315000 82630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35874e+03 2.39079e+04 1.68856e+04 1.76211e+02 2.79363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33783e+04 -1.72550e+03 -1.49079e+05 5.82745e+02 -1.35478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55823e+04 -7.98955e+04 1.22750e+06 3.06006e+02 1.90023e-02 Constr. rmsd 3.19336e-06 DD step 41319999 vol min/aver 0.344 load imb.: force 5.5% pme mesh/force 1.229 Step Time 41320000 82640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21562e+03 2.39770e+04 1.70088e+04 1.23340e+02 2.90363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35083e+04 -1.83494e+03 -1.48844e+05 5.85127e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51986e+04 -8.01754e+04 1.22733e+06 3.03894e+02 -6.39736e+01 Constr. rmsd 3.12977e-06 DD step 41324999 vol min/aver 0.361 load imb.: force 8.3% pme mesh/force 1.209 Step Time 41325000 82650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47991e+03 2.41564e+04 1.68402e+04 1.61949e+02 2.67541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36379e+04 -2.06299e+03 -1.48585e+05 5.62783e+02 -1.35409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49144e+04 -8.04944e+04 1.22758e+06 3.02329e+02 -1.40095e+02 Constr. rmsd 3.19056e-06 DD step 41329999 vol min/aver 0.324 load imb.: force 5.7% pme mesh/force 1.198 Step Time 41330000 82660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45390e+03 2.38289e+04 1.68586e+04 1.50144e+02 2.78066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31132e+04 -1.65970e+03 -1.49491e+05 5.64302e+02 -1.35627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47855e+04 -8.08418e+04 1.22768e+06 3.01620e+02 -7.08219e+02 Constr. rmsd 3.10422e-06 DD step 41334999 vol min/aver 0.338 load imb.: force 5.8% pme mesh/force 1.228 Step Time 41335000 82670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28003e+03 2.41530e+04 1.67804e+04 1.45118e+02 2.75368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32857e+04 -1.10279e+03 -1.49734e+05 6.46215e+02 -1.35364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47914e+04 -8.05730e+04 1.22771e+06 3.01652e+02 4.74399e+02 Constr. rmsd 3.27710e-06 DD step 41339999 vol min/aver 0.317 load imb.: force 6.5% pme mesh/force 1.217 Step Time 41340000 82680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49191e+03 2.40715e+04 1.68216e+04 1.46627e+02 2.83093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36277e+04 -1.62428e+03 -1.48727e+05 5.64406e+02 -1.35052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51346e+04 -7.99171e+04 1.22800e+06 3.03541e+02 2.14899e+02 Constr. rmsd 3.15047e-06 DD step 41344999 vol min/aver 0.341 load imb.: force 5.5% pme mesh/force 1.168 Step Time 41345000 82690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41734e+03 2.39203e+04 1.69027e+04 1.78359e+02 2.83676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34838e+04 -1.51477e+03 -1.48721e+05 5.81211e+02 -1.34882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51246e+04 -7.97579e+04 1.22798e+06 3.03486e+02 1.30177e+02 Constr. rmsd 3.19270e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41349999 vol min/aver 0.309! load imb.: force 6.6% pme mesh/force 1.198 Step Time 41350000 82700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51337e+03 2.39351e+04 1.69385e+04 1.67549e+02 2.82017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32124e+04 -2.30118e+03 -1.48805e+05 6.00108e+02 -1.35344e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55170e+04 -7.98267e+04 1.22831e+06 3.05647e+02 -4.14149e+02 Constr. rmsd 3.17721e-06 DD step 41354999 vol min/aver 0.353 load imb.: force 7.0% pme mesh/force 1.178 Step Time 41355000 82710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41974e+03 2.42195e+04 1.66733e+04 1.72750e+02 2.64778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33138e+04 -2.44146e+03 -1.48536e+05 5.69036e+02 -1.35589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51563e+04 -8.04327e+04 1.22845e+06 3.03661e+02 -3.30180e+02 Constr. rmsd 3.09929e-06 DD step 41359999 vol min/aver 0.340 load imb.: force 4.9% pme mesh/force 1.185 Step Time 41360000 82720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40509e+03 2.43255e+04 1.68631e+04 1.59645e+02 2.77452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36414e+04 -1.66540e+03 -1.48924e+05 5.96223e+02 -1.35106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56721e+04 -7.94342e+04 1.22864e+06 3.06501e+02 4.79011e+02 Constr. rmsd 3.30841e-06 DD step 41364999 vol min/aver 0.332 load imb.: force 6.2% pme mesh/force 1.225 Step Time 41365000 82730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26657e+03 2.42217e+04 1.66049e+04 1.50541e+02 2.80452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33783e+04 -2.82915e+03 -1.47512e+05 5.99167e+02 -1.35072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48828e+04 -8.01894e+04 1.22868e+06 3.02155e+02 -2.62141e+02 Constr. rmsd 3.14975e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41369999 vol min/aver 0.301! load imb.: force 6.6% pme mesh/force 1.195 Step Time 41370000 82740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34297e+03 2.38846e+04 1.68037e+04 1.74426e+02 2.81139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33250e+04 -2.40183e+03 -1.48451e+05 5.90859e+02 -1.35569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48004e+04 -8.07690e+04 1.22892e+06 3.01702e+02 -1.20453e+02 Constr. rmsd 3.32391e-06 DD step 41374999 vol min/aver 0.392 load imb.: force 5.1% pme mesh/force 1.201 Step Time 41375000 82750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32619e+03 2.42481e+04 1.67169e+04 1.72544e+02 2.80042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32682e+04 -2.88832e+03 -1.47718e+05 6.52483e+02 -1.34958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55479e+04 -7.94096e+04 1.22915e+06 3.05817e+02 3.61868e+02 Constr. rmsd 3.22419e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41379999 vol min/aver 0.381! load imb.: force 7.5% pme mesh/force 1.206 Step Time 41380000 82760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35429e+03 2.40938e+04 1.67576e+04 1.51098e+02 2.82401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33150e+04 -2.75004e+03 -1.47345e+05 5.93766e+02 -1.34636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53789e+04 -7.92571e+04 1.22913e+06 3.04886e+02 5.89421e+01 Constr. rmsd 3.31256e-06 DD step 41384999 vol min/aver 0.398 load imb.: force 4.9% pme mesh/force 1.181 Step Time 41385000 82770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41414e+03 2.40507e+04 1.65514e+04 1.69645e+02 2.82885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30658e+04 -2.07931e+03 -1.48452e+05 6.17739e+02 -1.34965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49173e+04 -8.00475e+04 1.22926e+06 3.02345e+02 -3.77849e+02 Constr. rmsd 3.25924e-06 DD step 41389999 vol min/aver 0.344 load imb.: force 5.9% pme mesh/force 1.206 Step Time 41390000 82780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55250e+03 2.40155e+04 1.69736e+04 1.57122e+02 2.83201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29036e+04 -1.70423e+03 -1.48878e+05 5.85009e+02 -1.34370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50791e+04 -7.92914e+04 1.22954e+06 3.03236e+02 1.33136e+02 Constr. rmsd 3.15408e-06 DD step 41394999 vol min/aver 0.344 load imb.: force 5.9% pme mesh/force 1.178 Step Time 41395000 82790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33207e+03 2.38573e+04 1.68187e+04 1.58418e+02 2.82873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29999e+04 -1.95652e+03 -1.49700e+05 5.94870e+02 -1.36066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55154e+04 -8.05508e+04 1.22958e+06 3.05638e+02 -1.13901e+02 Constr. rmsd 3.24505e-06 DD step 41399999 vol min/aver 0.334 load imb.: force 6.8% pme mesh/force 1.193 Step Time 41400000 82800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43126e+03 2.37892e+04 1.65725e+04 1.86372e+02 2.81176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27101e+04 -1.93262e+03 -1.50252e+05 5.90072e+02 -1.36514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43305e+04 -8.21831e+04 1.22997e+06 2.99115e+02 -1.25105e+02 Constr. rmsd 3.18639e-06 DD step 41404999 vol min/aver 0.337 load imb.: force 7.5% pme mesh/force 1.244 Step Time 41405000 82810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34738e+03 2.40607e+04 1.67350e+04 1.80173e+02 2.84748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26459e+04 -1.55508e+03 -1.50742e+05 5.77202e+02 -1.36195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54732e+04 -8.07215e+04 1.23016e+06 3.05406e+02 -4.94584e+01 Constr. rmsd 3.06413e-06 DD step 41409999 vol min/aver 0.329 load imb.: force 7.4% pme mesh/force 1.206 Step Time 41410000 82820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29789e+03 2.41914e+04 1.67917e+04 1.89812e+02 2.83986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31302e+04 -1.58853e+03 -1.49148e+05 6.13367e+02 -1.34943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50281e+04 -7.99148e+04 1.23018e+06 3.02955e+02 4.78242e+02 Constr. rmsd 3.21476e-06 DD step 41414999 vol min/aver 0.350 load imb.: force 5.6% pme mesh/force 1.204 Step Time 41415000 82830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42046e+03 2.40939e+04 1.67818e+04 1.46847e+02 2.72006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31823e+04 -2.44495e+03 -1.49099e+05 5.82401e+02 -1.35981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52740e+04 -8.07067e+04 1.23059e+06 3.04309e+02 -4.48411e+02 Constr. rmsd 3.15537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41419999 vol min/aver 0.312! load imb.: force 7.3% pme mesh/force 1.199 Step Time 41420000 82840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48754e+03 2.43218e+04 1.70722e+04 2.13796e+02 2.80122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33558e+04 -2.59724e+03 -1.48250e+05 5.97594e+02 -1.34708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50636e+04 -7.96448e+04 1.23039e+06 3.03151e+02 -3.35041e+02 Constr. rmsd 3.20818e-06 DD step 41424999 vol min/aver 0.345 load imb.: force 6.1% pme mesh/force 1.196 Step Time 41425000 82850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40929e+03 2.42141e+04 1.69224e+04 1.88336e+02 2.79967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35795e+04 -2.18079e+03 -1.48439e+05 5.54352e+02 -1.35111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56628e+04 -7.94485e+04 1.23072e+06 3.06450e+02 1.32181e+02 Constr. rmsd 3.11263e-06 DD step 41429999 vol min/aver 0.342 load imb.: force 9.8% pme mesh/force 1.153 Step Time 41430000 82860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35226e+03 2.40780e+04 1.67093e+04 1.67478e+02 2.80596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32498e+04 -2.45944e+03 -1.48669e+05 5.91131e+02 -1.35674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54301e+04 -8.02440e+04 1.23098e+06 3.05168e+02 2.31000e+02 Constr. rmsd 3.28580e-06 DD step 41434999 vol min/aver 0.343 load imb.: force 8.9% pme mesh/force 1.156 Step Time 41435000 82870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09195e+03 2.36208e+04 1.66669e+04 1.69387e+02 2.82763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34017e+04 -2.62158e+03 -1.49273e+05 5.46234e+02 -1.37373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46096e+04 -8.27637e+04 1.23120e+06 3.00651e+02 1.19124e+02 Constr. rmsd 3.10401e-06 DD step 41439999 vol min/aver 0.356 load imb.: force 5.0% pme mesh/force 1.202 Step Time 41440000 82880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25302e+03 2.39758e+04 1.69916e+04 1.49857e+02 2.87723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35135e+04 -3.26993e+03 -1.48295e+05 5.92458e+02 -1.36238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56359e+04 -8.06024e+04 1.23132e+06 3.06301e+02 5.28063e+00 Constr. rmsd 3.11365e-06 DD step 41444999 vol min/aver 0.388 load imb.: force 8.4% pme mesh/force 1.213 Step Time 41445000 82890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35916e+03 2.42060e+04 1.70255e+04 1.69759e+02 2.91081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33565e+04 -2.10674e+03 -1.48548e+05 5.93832e+02 -1.34746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55117e+04 -7.92340e+04 1.23133e+06 3.05618e+02 1.57756e+02 Constr. rmsd 3.27673e-06 DD step 41449999 vol min/aver 0.334 load imb.: force 4.8% pme mesh/force 1.197 Step Time 41450000 82900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36867e+03 2.41928e+04 1.68030e+04 1.79758e+02 2.72834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35422e+04 -2.53983e+03 -1.48407e+05 5.87328e+02 -1.35629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55183e+04 -8.01107e+04 1.23164e+06 3.05654e+02 -2.18979e+02 Constr. rmsd 3.25561e-06 DD step 41454999 vol min/aver 0.383 load imb.: force 8.9% pme mesh/force 1.145 Step Time 41455000 82910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22411e+03 2.36442e+04 1.67515e+04 1.54664e+02 2.80015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33637e+04 -1.76997e+03 -1.49801e+05 5.72553e+02 -1.36787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46826e+04 -8.21044e+04 1.23197e+06 3.01053e+02 6.27139e+02 Constr. rmsd 3.21296e-06 DD step 41459999 vol min/aver 0.350 load imb.: force 8.2% pme mesh/force 1.193 Step Time 41460000 82920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37872e+03 2.40757e+04 1.69559e+04 1.99926e+02 2.83355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34432e+04 -2.32236e+03 -1.49398e+05 5.94239e+02 -1.36126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47684e+04 -8.13576e+04 1.23206e+06 3.01525e+02 8.48318e+01 Constr. rmsd 3.20173e-06 DD step 41464999 vol min/aver 0.362 load imb.: force 6.5% pme mesh/force 1.213 Step Time 41465000 82930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46093e+03 2.39911e+04 1.67321e+04 1.62649e+02 2.86328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29587e+04 -2.13897e+03 -1.49171e+05 5.96883e+02 -1.35461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50775e+04 -8.03840e+04 1.23225e+06 3.03227e+02 -1.40362e+02 Constr. rmsd 3.22527e-06 DD step 41469999 vol min/aver 0.350 load imb.: force 6.3% pme mesh/force 1.208 Step Time 41470000 82940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31956e+03 2.35849e+04 1.66487e+04 1.75496e+02 2.84784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30705e+04 -2.22275e+03 -1.49439e+05 6.00262e+02 -1.36555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48304e+04 -8.17248e+04 1.23223e+06 3.01867e+02 -2.79822e+02 Constr. rmsd 3.10688e-06 DD step 41474999 vol min/aver 0.319 load imb.: force 7.7% pme mesh/force 1.151 Step Time 41475000 82950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42299e+03 2.38722e+04 1.69411e+04 1.87724e+02 2.69975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36502e+04 -2.47794e+03 -1.48658e+05 5.86437e+02 -1.36076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49154e+04 -8.11608e+04 1.23227e+06 3.02335e+02 -3.33735e+02 Constr. rmsd 3.16154e-06 DD step 41479999 vol min/aver 0.323 load imb.: force 5.2% pme mesh/force 1.157 Step Time 41480000 82960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32505e+03 2.40787e+04 1.68398e+04 1.56050e+02 2.71872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34421e+04 -2.54243e+03 -1.48262e+05 6.05144e+02 -1.35523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51835e+04 -8.03397e+04 1.23267e+06 3.03811e+02 5.07965e+01 Constr. rmsd 3.27610e-06 DD step 41484999 vol min/aver 0.362 load imb.: force 7.0% pme mesh/force 1.190 Step Time 41485000 82970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31131e+03 2.41343e+04 1.67537e+04 1.63411e+02 2.81305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32595e+04 -2.32294e+03 -1.48848e+05 6.02540e+02 -1.35652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50921e+04 -8.05597e+04 1.23263e+06 3.03308e+02 -2.48278e+02 Constr. rmsd 3.24692e-06 DD step 41489999 vol min/aver 0.364 load imb.: force 7.7% pme mesh/force 1.204 Step Time 41490000 82980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12279e+03 2.41074e+04 1.67353e+04 1.79584e+02 2.80137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32573e+04 -2.10953e+03 -1.48896e+05 6.11036e+02 -1.35706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51198e+04 -8.05860e+04 1.23267e+06 3.03460e+02 1.00352e+02 Constr. rmsd 3.25474e-06 DD step 41494999 vol min/aver 0.346 load imb.: force 9.5% pme mesh/force 1.182 Step Time 41495000 82990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41424e+03 2.40444e+04 1.69505e+04 2.10071e+02 2.89766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37078e+04 -2.46153e+03 -1.47193e+05 5.95806e+02 -1.34250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56211e+04 -7.86286e+04 1.23294e+06 3.06220e+02 1.52582e+02 Constr. rmsd 3.09444e-06 DD step 41499999 vol min/aver 0.315 load imb.: force 5.8% pme mesh/force 1.224 Step Time 41500000 83000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46129e+03 2.38114e+04 1.70407e+04 1.84378e+02 2.82432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35681e+04 -2.38831e+03 -1.47993e+05 6.10374e+02 -1.35017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46190e+04 -8.03982e+04 1.23287e+06 3.00703e+02 -1.91829e+02 Constr. rmsd 3.09155e-06 DD step 41504999 vol min/aver 0.329 load imb.: force 6.0% pme mesh/force 1.218 Step Time 41505000 83010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46229e+03 2.38328e+04 1.70112e+04 2.09047e+02 2.88938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30465e+04 -2.11280e+03 -1.48622e+05 6.08412e+02 -1.34768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55523e+04 -7.92154e+04 1.23320e+06 3.05841e+02 7.37244e+01 Constr. rmsd 3.38064e-06 DD step 41509999 vol min/aver 0.337 load imb.: force 7.2% pme mesh/force 1.231 Step Time 41510000 83020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37577e+03 2.37248e+04 1.70150e+04 2.16394e+02 2.89203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36847e+04 -2.36997e+03 -1.47864e+05 6.10833e+02 -1.35084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54615e+04 -7.96228e+04 1.23307e+06 3.05341e+02 -3.26929e+02 Constr. rmsd 3.19572e-06 DD step 41514999 vol min/aver 0.370 load imb.: force 7.7% pme mesh/force 1.219 Step Time 41515000 83030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34503e+03 2.41669e+04 1.68515e+04 1.55545e+02 2.87379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36574e+04 -2.49248e+03 -1.48198e+05 5.92663e+02 -1.35363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41769e+04 -8.11859e+04 1.23348e+06 2.98269e+02 -3.52745e+02 Constr. rmsd 3.04790e-06 DD step 41519999 vol min/aver 0.350 load imb.: force 5.4% pme mesh/force 1.229 Step Time 41520000 83040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47581e+03 2.40930e+04 1.67091e+04 2.01188e+02 2.83471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35469e+04 -2.33406e+03 -1.48566e+05 5.68911e+02 -1.35564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52355e+04 -8.03287e+04 1.23368e+06 3.04097e+02 -3.97179e+02 Constr. rmsd 3.41162e-06 DD step 41524999 vol min/aver 0.383 load imb.: force 7.6% pme mesh/force 1.191 Step Time 41525000 83050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30297e+03 2.37698e+04 1.67605e+04 1.86641e+02 2.78091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33957e+04 -3.20029e+03 -1.47381e+05 5.95646e+02 -1.35580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53556e+04 -8.02249e+04 1.23367e+06 3.04758e+02 -5.05234e+02 Constr. rmsd 3.25755e-06 DD step 41529999 vol min/aver 0.358 load imb.: force 5.7% pme mesh/force 1.204 Step Time 41530000 83060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31988e+03 2.41970e+04 1.67433e+04 1.38762e+02 2.76918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40082e+04 -1.61284e+03 -1.48292e+05 5.62224e+02 -1.35183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53255e+04 -7.98575e+04 1.23400e+06 3.04592e+02 4.85426e+02 Constr. rmsd 3.07994e-06 DD step 41534999 vol min/aver 0.341 load imb.: force 5.3% pme mesh/force 1.209 Step Time 41535000 83070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37681e+03 2.38545e+04 1.67815e+04 1.73075e+02 2.71849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38685e+04 -2.32214e+03 -1.48047e+05 5.76906e+02 -1.35756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40627e+04 -8.16935e+04 1.23409e+06 2.97640e+02 -2.51782e+02 Constr. rmsd 3.08271e-06 DD step 41539999 vol min/aver 0.336 load imb.: force 6.8% pme mesh/force 1.182 Step Time 41540000 83080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39821e+03 2.44115e+04 1.66155e+04 1.67403e+02 2.77529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35341e+04 -2.74082e+03 -1.47634e+05 5.72706e+02 -1.34968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53889e+04 -7.95795e+04 1.23460e+06 3.04942e+02 2.22196e+02 Constr. rmsd 3.25697e-06 DD step 41544999 vol min/aver 0.405 load imb.: force 6.2% pme mesh/force 1.206 Step Time 41545000 83090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44350e+03 2.41705e+04 1.68015e+04 1.67296e+02 2.72882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36847e+04 -3.00281e+03 -1.48007e+05 5.68790e+02 -1.35814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48370e+04 -8.09775e+04 1.23473e+06 3.01903e+02 -4.84511e+02 Constr. rmsd 3.28882e-06 DD step 41549999 vol min/aver 0.379 load imb.: force 9.4% pme mesh/force 1.192 Step Time 41550000 83100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31303e+03 2.36817e+04 1.66153e+04 1.46901e+02 2.78522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33846e+04 -2.07046e+03 -1.49659e+05 5.91302e+02 -1.36981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53606e+04 -8.16199e+04 1.23469e+06 3.04786e+02 8.04289e+01 Constr. rmsd 3.25700e-06 DD step 41554999 vol min/aver 0.320 load imb.: force 4.4% pme mesh/force 1.197 Step Time 41555000 83110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55114e+03 2.41086e+04 1.67120e+04 1.46396e+02 2.80530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38501e+04 -1.82600e+03 -1.48843e+05 6.10982e+02 -1.35585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46460e+04 -8.09390e+04 1.23504e+06 3.00851e+02 -1.35923e+02 Constr. rmsd 3.20428e-06 DD step 41559999 vol min/aver 0.333 load imb.: force 9.5% pme mesh/force 1.153 Step Time 41560000 83120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43483e+03 2.41208e+04 1.66149e+04 1.55398e+02 2.81156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37212e+04 -1.98233e+03 -1.48956e+05 5.96275e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40714e+04 -8.18545e+04 1.23510e+06 2.97688e+02 3.39969e+02 Constr. rmsd 3.08346e-06 DD step 41564999 vol min/aver 0.381 load imb.: force 5.5% pme mesh/force 1.211 Step Time 41565000 83130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32007e+03 2.38989e+04 1.65935e+04 1.75810e+02 2.71321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29142e+04 -2.35768e+03 -1.49505e+05 5.87441e+02 -1.36488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48972e+04 -8.15908e+04 1.23523e+06 3.02234e+02 1.20213e+01 Constr. rmsd 3.29111e-06 DD step 41569999 vol min/aver 0.411 load imb.: force 6.1% pme mesh/force 1.193 Step Time 41570000 83140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58766e+03 2.38767e+04 1.68252e+04 1.76301e+02 2.82636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31702e+04 -1.85549e+03 -1.49736e+05 5.58242e+02 -1.35912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48107e+04 -8.11011e+04 1.23535e+06 3.01758e+02 -1.20729e+02 Constr. rmsd 3.11112e-06 DD step 41574999 vol min/aver 0.473 load imb.: force 8.5% pme mesh/force 1.230 Step Time 41575000 83150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47139e+03 2.40333e+04 1.69720e+04 1.39717e+02 2.83982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35777e+04 -2.63551e+03 -1.48044e+05 5.70120e+02 -1.35231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53323e+04 -7.98988e+04 1.23549e+06 3.04630e+02 -3.20038e+02 Constr. rmsd 3.12867e-06 DD step 41579999 vol min/aver 0.341 load imb.: force 5.1% pme mesh/force 1.195 Step Time 41580000 83160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40651e+03 2.43620e+04 1.68167e+04 1.52733e+02 2.85941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35024e+04 -2.36872e+03 -1.48355e+05 5.72036e+02 -1.35057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54459e+04 -7.96112e+04 1.23539e+06 3.05255e+02 1.09810e+02 Constr. rmsd 3.19685e-06 DD step 41584999 vol min/aver 0.376 load imb.: force 4.8% pme mesh/force 1.195 Step Time 41585000 83170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33549e+03 2.40836e+04 1.68256e+04 1.68086e+02 2.80406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36715e+04 -2.25493e+03 -1.48555e+05 5.65600e+02 -1.35699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51365e+04 -8.05625e+04 1.23583e+06 3.03552e+02 -2.17962e+02 Constr. rmsd 3.13610e-06 DD step 41589999 vol min/aver 0.379 load imb.: force 9.4% pme mesh/force 1.198 Step Time 41590000 83180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35040e+03 2.41344e+04 1.68232e+04 1.51328e+02 2.73249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40259e+04 -2.21481e+03 -1.48653e+05 5.64290e+02 -1.36138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50725e+04 -8.10656e+04 1.23602e+06 3.03200e+02 1.15747e+02 Constr. rmsd 3.14451e-06 DD step 41594999 vol min/aver 0.374 load imb.: force 6.1% pme mesh/force 1.169 Step Time 41595000 83190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34762e+03 2.41127e+04 1.66394e+04 1.67241e+02 2.81723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33745e+04 -2.71476e+03 -1.48489e+05 6.03315e+02 -1.35891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44784e+04 -8.14127e+04 1.23618e+06 2.99929e+02 -5.33137e+00 Constr. rmsd 3.09003e-06 DD step 41599999 vol min/aver 0.370 load imb.: force 8.4% pme mesh/force 1.227 Step Time 41600000 83200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49540e+03 2.37502e+04 1.67899e+04 1.68143e+02 2.84870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32174e+04 -3.21497e+03 -1.47438e+05 6.08286e+02 -1.35209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52163e+04 -7.99930e+04 1.23626e+06 3.03991e+02 -1.47868e-01 Constr. rmsd 3.30332e-06 DD step 41604999 vol min/aver 0.424 load imb.: force 8.3% pme mesh/force 1.213 Step Time 41605000 83210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39187e+03 2.45645e+04 1.68255e+04 1.85285e+02 2.78952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35833e+04 -2.15703e+03 -1.48429e+05 5.80370e+02 -1.34832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49556e+04 -7.98767e+04 1.23645e+06 3.02556e+02 2.17660e+02 Constr. rmsd 3.23574e-06 DD step 41609999 vol min/aver 0.383 load imb.: force 6.5% pme mesh/force 1.226 Step Time 41610000 83220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18914e+03 2.35950e+04 1.68425e+04 1.59719e+02 2.91704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34908e+04 -2.19642e+03 -1.48661e+05 6.05229e+02 -1.36040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50095e+04 -8.10302e+04 1.23667e+06 3.02853e+02 3.98182e+02 Constr. rmsd 3.18348e-06 DD step 41614999 vol min/aver 0.378 load imb.: force 9.5% pme mesh/force 1.191 Step Time 41615000 83230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31448e+03 2.41897e+04 1.65295e+04 1.92910e+02 2.76519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32741e+04 -2.01323e+03 -1.49113e+05 5.64843e+02 -1.35844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45078e+04 -8.13358e+04 1.23706e+06 3.00090e+02 1.96712e+02 Constr. rmsd 3.14312e-06 DD step 41619999 vol min/aver 0.348 load imb.: force 6.5% pme mesh/force 1.211 Step Time 41620000 83240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36699e+03 2.40777e+04 1.66364e+04 1.80441e+02 2.73938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31690e+04 -2.42684e+03 -1.49083e+05 6.23863e+02 -1.36054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46171e+04 -8.14371e+04 1.23704e+06 3.00692e+02 -4.30793e+02 Constr. rmsd 3.19653e-06 DD step 41624999 vol min/aver 0.363 load imb.: force 7.7% pme mesh/force 1.208 Step Time 41625000 83250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42337e+03 2.35040e+04 1.67090e+04 1.86886e+02 2.81378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34885e+04 -2.11144e+03 -1.48236e+05 5.46588e+02 -1.35652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55847e+04 -8.00672e+04 1.23722e+06 3.06019e+02 5.58599e+02 Constr. rmsd 3.04809e-06 DD step 41629999 vol min/aver 0.346 load imb.: force 5.7% pme mesh/force 1.230 Step Time 41630000 83260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43215e+03 2.40740e+04 1.66607e+04 1.46411e+02 2.79481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34097e+04 -2.40925e+03 -1.48581e+05 5.96068e+02 -1.35696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51311e+04 -8.05649e+04 1.23733e+06 3.03522e+02 -2.04302e+02 Constr. rmsd 3.34634e-06 DD step 41634999 vol min/aver 0.400 load imb.: force 7.3% pme mesh/force 1.200 Step Time 41635000 83270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48171e+03 2.41599e+04 1.66737e+04 1.57237e+02 2.82492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33669e+04 -2.35289e+03 -1.48369e+05 5.33754e+02 -1.35258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54103e+04 -7.98477e+04 1.23732e+06 3.05059e+02 -4.55388e+02 Constr. rmsd 3.06725e-06 DD step 41639999 vol min/aver 0.358 load imb.: force 6.4% pme mesh/force 1.183 Step Time 41640000 83280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46275e+03 2.35458e+04 1.66795e+04 1.33368e+02 2.86048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32743e+04 -2.14410e+03 -1.49061e+05 5.91073e+02 -1.36207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46269e+04 -8.15798e+04 1.23753e+06 3.00746e+02 -6.66859e+01 Constr. rmsd 3.19286e-06 DD step 41644999 vol min/aver 0.366 load imb.: force 4.8% pme mesh/force 1.231 Step Time 41645000 83290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19850e+03 2.36718e+04 1.67332e+04 1.76303e+02 2.72310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32211e+04 -2.53319e+03 -1.48576e+05 6.31634e+02 -1.36196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51405e+04 -8.10553e+04 1.23753e+06 3.03574e+02 -4.57824e+02 Constr. rmsd 3.15428e-06 DD step 41649999 vol min/aver 0.395 load imb.: force 7.4% pme mesh/force 1.238 Step Time 41650000 83300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37431e+03 2.42647e+04 1.67001e+04 1.75230e+02 2.81416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30351e+04 -2.36053e+03 -1.49148e+05 6.00843e+02 -1.35614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50477e+04 -8.05665e+04 1.23790e+06 3.03063e+02 -2.30541e+02 Constr. rmsd 3.33820e-06 DD step 41654999 vol min/aver 0.386 load imb.: force 7.0% pme mesh/force 1.200 Step Time 41655000 83310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33275e+03 2.42690e+04 1.69476e+04 2.01847e+02 2.74914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32558e+04 -3.06664e+03 -1.48408e+05 5.79510e+02 -1.35651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47900e+04 -8.08606e+04 1.23824e+06 3.01644e+02 -2.32326e+02 Constr. rmsd 3.10446e-06 DD step 41659999 vol min/aver 0.372 load imb.: force 6.2% pme mesh/force 1.217 Step Time 41660000 83320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37781e+03 2.38393e+04 1.67060e+04 1.67439e+02 2.79738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32217e+04 -1.90397e+03 -1.49434e+05 6.14088e+02 -1.36057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50845e+04 -8.09727e+04 1.23839e+06 3.03266e+02 1.81065e+02 Constr. rmsd 3.22567e-06 DD step 41664999 vol min/aver 0.337 load imb.: force 5.8% pme mesh/force 1.236 Step Time 41665000 83330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29562e+03 2.38695e+04 1.69644e+04 1.76883e+02 2.85930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31724e+04 -2.57583e+03 -1.48777e+05 5.55851e+02 -1.35803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48342e+04 -8.09693e+04 1.23847e+06 3.01888e+02 5.79929e+02 Constr. rmsd 3.26036e-06 DD step 41669999 vol min/aver 0.373 load imb.: force 7.6% pme mesh/force 1.180 Step Time 41670000 83340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33312e+03 2.33802e+04 1.67276e+04 1.14596e+02 2.91950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31354e+04 -2.20766e+03 -1.49427e+05 5.64235e+02 -1.36731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52268e+04 -8.15041e+04 1.23860e+06 3.04049e+02 4.75042e+02 Constr. rmsd 3.26002e-06 DD step 41674999 vol min/aver 0.354 load imb.: force 6.0% pme mesh/force 1.220 Step Time 41675000 83350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39930e+03 2.45028e+04 1.67303e+04 1.61067e+02 2.84791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32821e+04 -2.83038e+03 -1.47837e+05 6.14670e+02 -1.34693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56465e+04 -7.90466e+04 1.23860e+06 3.06360e+02 -4.63914e+02 Constr. rmsd 3.19276e-06 DD step 41679999 vol min/aver 0.347 load imb.: force 6.0% pme mesh/force 1.241 Step Time 41680000 83360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55356e+03 2.40020e+04 1.67541e+04 1.87240e+02 2.77818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35428e+04 -2.60766e+03 -1.47426e+05 5.86577e+02 -1.34715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49869e+04 -7.97277e+04 1.23867e+06 3.02728e+02 -4.33249e+02 Constr. rmsd 3.35564e-06 DD step 41684999 vol min/aver 0.332 load imb.: force 4.8% pme mesh/force 1.211 Step Time 41685000 83370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53212e+03 2.44342e+04 1.66988e+04 1.65967e+02 2.81558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34608e+04 -2.19370e+03 -1.48335e+05 5.91062e+02 -1.34752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46849e+04 -8.00670e+04 1.23891e+06 3.01066e+02 -8.61943e+01 Constr. rmsd 3.11466e-06 DD step 41689999 vol min/aver 0.341 load imb.: force 5.0% pme mesh/force 1.238 Step Time 41690000 83380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47171e+03 2.41487e+04 1.67372e+04 1.84946e+02 2.69908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39145e+04 -2.08671e+03 -1.48590e+05 5.88470e+02 -1.35761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51477e+04 -8.06131e+04 1.23896e+06 3.03614e+02 -5.67494e+02 Constr. rmsd 3.15753e-06 DD step 41694999 vol min/aver 0.335 load imb.: force 5.0% pme mesh/force 1.219 Step Time 41695000 83390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45167e+03 2.41439e+04 1.67612e+04 2.14784e+02 2.80497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35606e+04 -2.76245e+03 -1.48383e+05 5.63858e+02 -1.35766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53055e+04 -8.04601e+04 1.23936e+06 3.04483e+02 -5.09608e+01 Constr. rmsd 3.09505e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41699999 vol min/aver 0.307! load imb.: force 15.9% pme mesh/force 1.189 Step Time 41700000 83400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40446e+03 2.43773e+04 1.69645e+04 1.74648e+02 2.84402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38296e+04 -2.46316e+03 -1.47679e+05 5.78728e+02 -1.34628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46267e+04 -8.00017e+04 1.23936e+06 3.00745e+02 -5.86487e+01 Constr. rmsd 3.18934e-06 DD step 41704999 vol min/aver 0.349 load imb.: force 6.9% pme mesh/force 1.177 Step Time 41705000 83410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42257e+03 2.39480e+04 1.68955e+04 1.76229e+02 2.86368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35214e+04 -2.64616e+03 -1.48245e+05 5.65649e+02 -1.35541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54272e+04 -8.01136e+04 1.23956e+06 3.05152e+02 -9.27423e+01 Constr. rmsd 3.17374e-06 DD step 41709999 vol min/aver 0.327 load imb.: force 6.1% pme mesh/force 1.236 Step Time 41710000 83420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44017e+03 2.37048e+04 1.67824e+04 1.74883e+02 2.93481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30828e+04 -2.05742e+03 -1.49315e+05 5.63902e+02 -1.35854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48571e+04 -8.09967e+04 1.23977e+06 3.02014e+02 1.85383e+02 Constr. rmsd 3.17626e-06 DD step 41714999 vol min/aver 0.332 load imb.: force 6.6% pme mesh/force 1.233 Step Time 41715000 83430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27719e+03 2.37871e+04 1.68268e+04 1.65113e+02 2.88978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36139e+04 -2.10264e+03 -1.49127e+05 6.00744e+02 -1.36297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48536e+04 -8.14436e+04 1.23996e+06 3.01995e+02 4.83552e+02 Constr. rmsd 3.04717e-06 DD step 41719999 vol min/aver 0.340 load imb.: force 6.5% pme mesh/force 1.209 Step Time 41720000 83440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59114e+03 2.38306e+04 1.70280e+04 2.04954e+02 2.89181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40264e+04 -2.32070e+03 -1.48561e+05 6.02487e+02 -1.35759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47721e+04 -8.09867e+04 1.23992e+06 3.01546e+02 -8.42939e+01 Constr. rmsd 3.05459e-06 DD step 41724999 vol min/aver 0.349 load imb.: force 9.2% pme mesh/force 1.211 Step Time 41725000 83450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34427e+03 2.39361e+04 1.69375e+04 1.66639e+02 2.87069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39225e+04 -2.85083e+03 -1.47290e+05 5.84516e+02 -1.35224e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45198e+04 -8.07039e+04 1.23973e+06 3.00157e+02 1.89028e+02 Constr. rmsd 3.03158e-06 DD step 41729999 vol min/aver 0.359 load imb.: force 4.7% pme mesh/force 1.214 Step Time 41730000 83460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35110e+03 2.34688e+04 1.69227e+04 1.72598e+02 2.79464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38848e+04 -2.58574e+03 -1.47944e+05 6.30865e+02 -1.36073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47941e+04 -8.12793e+04 1.23999e+06 3.01667e+02 8.84470e+01 Constr. rmsd 3.20728e-06 DD step 41734999 vol min/aver 0.369 load imb.: force 7.0% pme mesh/force 1.216 Step Time 41735000 83470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42592e+03 2.40200e+04 1.69984e+04 1.69389e+02 2.73396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37065e+04 -1.97662e+03 -1.49491e+05 5.67899e+02 -1.36258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45831e+04 -8.16752e+04 1.24033e+06 3.00505e+02 3.05528e+02 Constr. rmsd 3.17407e-06 DD step 41739999 vol min/aver 0.396 load imb.: force 9.3% pme mesh/force 1.220 Step Time 41740000 83480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63540e+03 2.37962e+04 1.68775e+04 2.00140e+02 2.87695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38145e+04 -2.61926e+03 -1.48052e+05 5.98516e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52098e+04 -8.02918e+04 1.24048e+06 3.03955e+02 -1.99382e+01 Constr. rmsd 3.14644e-06 DD step 41744999 vol min/aver 0.415 load imb.: force 5.7% pme mesh/force 1.214 Step Time 41745000 83490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57385e+03 2.39751e+04 1.67363e+04 1.81858e+02 2.79380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35009e+04 -1.85821e+03 -1.48998e+05 5.59834e+02 -1.35537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43808e+04 -8.11559e+04 1.24072e+06 2.99392e+02 2.90383e+02 Constr. rmsd 3.20729e-06 DD step 41749999 vol min/aver 0.378 load imb.: force 7.5% pme mesh/force 1.216 Step Time 41750000 83500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47859e+03 2.38889e+04 1.69285e+04 1.71913e+02 2.83895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35676e+04 -2.53500e+03 -1.47986e+05 6.05661e+02 -1.35176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54362e+04 -7.97402e+04 1.24066e+06 3.05202e+02 2.07545e+02 Constr. rmsd 3.21858e-06 DD step 41754999 vol min/aver 0.389 load imb.: force 7.5% pme mesh/force 1.229 Step Time 41755000 83510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36113e+03 2.41288e+04 1.67449e+04 1.51850e+02 2.91122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34165e+04 -2.07711e+03 -1.48631e+05 5.84283e+02 -1.35242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48955e+04 -8.03464e+04 1.24080e+06 3.02225e+02 3.45620e+02 Constr. rmsd 3.31048e-06 DD step 41759999 vol min/aver 0.368 load imb.: force 6.8% pme mesh/force 1.244 Step Time 41760000 83520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28990e+03 2.37831e+04 1.68435e+04 1.72474e+02 2.85147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38590e+04 -2.48979e+03 -1.48091e+05 6.16919e+02 -1.35882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49443e+04 -8.09380e+04 1.24082e+06 3.02494e+02 -2.47911e+02 Constr. rmsd 3.16983e-06 DD step 41764999 vol min/aver 0.374 load imb.: force 6.5% pme mesh/force 1.199 Step Time 41765000 83530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33528e+03 2.37561e+04 1.67713e+04 1.57367e+02 2.81527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36275e+04 -1.67197e+03 -1.48469e+05 5.79817e+02 -1.35353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54387e+04 -7.99148e+04 1.24104e+06 3.05216e+02 3.71070e+02 Constr. rmsd 3.41019e-06 DD step 41769999 vol min/aver 0.357 load imb.: force 7.6% pme mesh/force 1.219 Step Time 41770000 83540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44280e+03 2.38912e+04 1.69774e+04 1.46963e+02 2.77729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37517e+04 -1.98015e+03 -1.47798e+05 6.08887e+02 -1.34686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54245e+04 -7.92612e+04 1.24108e+06 3.05138e+02 1.82771e+01 Constr. rmsd 3.25137e-06 DD step 41774999 vol min/aver 0.336 load imb.: force 10.5% pme mesh/force 1.198 Step Time 41775000 83550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20650e+03 2.36993e+04 1.66706e+04 1.61453e+02 2.73885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36554e+04 -2.14937e+03 -1.48785e+05 5.76290e+02 -1.36537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56994e+04 -8.08378e+04 1.24156e+06 3.06651e+02 -6.29825e+01 Constr. rmsd 3.32393e-06 DD step 41779999 vol min/aver 0.351 load imb.: force 8.3% pme mesh/force 1.216 Step Time 41780000 83560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40349e+03 2.41555e+04 1.66316e+04 1.72754e+02 2.90178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31009e+04 -1.69768e+03 -1.50059e+05 6.13625e+02 -1.35979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51846e+04 -8.07944e+04 1.24195e+06 3.03817e+02 1.59807e+02 Constr. rmsd 3.11604e-06 DD step 41784999 vol min/aver 0.421 load imb.: force 9.8% pme mesh/force 1.221 Step Time 41785000 83570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35913e+03 2.42538e+04 1.69050e+04 1.72967e+02 2.82823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35804e+04 -1.91006e+03 -1.48802e+05 5.61711e+02 -1.35212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44835e+04 -8.07284e+04 1.24188e+06 2.99957e+02 -9.05484e+00 Constr. rmsd 3.05953e-06 DD step 41789999 vol min/aver 0.406 load imb.: force 4.9% pme mesh/force 1.232 Step Time 41790000 83580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55460e+03 2.40591e+04 1.68226e+04 2.00121e+02 2.83478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33597e+04 -1.87448e+03 -1.49066e+05 6.24200e+02 -1.35205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48274e+04 -8.03778e+04 1.24185e+06 3.01850e+02 -1.81122e+02 Constr. rmsd 3.01069e-06 DD step 41794999 vol min/aver 0.336 load imb.: force 8.7% pme mesh/force 1.205 Step Time 41795000 83590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16500e+03 2.42018e+04 1.67875e+04 1.82968e+02 2.71943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37887e+04 -1.89202e+03 -1.49118e+05 6.01879e+02 -1.36140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44896e+04 -8.16503e+04 1.24213e+06 2.99990e+02 1.86511e+02 Constr. rmsd 3.16317e-06 DD step 41799999 vol min/aver 0.341 load imb.: force 7.5% pme mesh/force 1.231 Step Time 41800000 83600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47460e+03 2.38854e+04 1.68553e+04 2.05135e+02 2.88266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33948e+04 -2.03809e+03 -1.48941e+05 5.79652e+02 -1.35491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51092e+04 -8.03820e+04 1.24208e+06 3.03402e+02 3.24372e+02 Constr. rmsd 3.33059e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41804999 vol min/aver 0.293! load imb.: force 7.5% pme mesh/force 1.220 Step Time 41805000 83610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44065e+03 2.42674e+04 1.68627e+04 1.52666e+02 2.79175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35778e+04 -1.49857e+03 -1.49294e+05 5.91523e+02 -1.35263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55748e+04 -7.96887e+04 1.24233e+06 3.05965e+02 4.31527e+01 Constr. rmsd 3.17122e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41809999 vol min/aver 0.321! load imb.: force 6.0% pme mesh/force 1.208 Step Time 41810000 83620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37044e+03 2.40144e+04 1.67664e+04 1.73088e+02 2.85992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31518e+04 -2.06372e+03 -1.48992e+05 5.98785e+02 -1.35425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56667e+04 -7.97578e+04 1.24262e+06 3.06471e+02 1.38891e+02 Constr. rmsd 3.19912e-06 DD step 41814999 vol min/aver 0.315 load imb.: force 7.1% pme mesh/force 1.215 Step Time 41815000 83630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46925e+03 2.40952e+04 1.68005e+04 1.67195e+02 2.83440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34744e+04 -2.29278e+03 -1.48627e+05 5.88494e+02 -1.35439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51690e+04 -8.02698e+04 1.24275e+06 3.03731e+02 4.88411e+01 Constr. rmsd 3.08473e-06 DD step 41819999 vol min/aver 0.320 load imb.: force 7.4% pme mesh/force 1.211 Step Time 41820000 83640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48225e+03 2.40806e+04 1.65443e+04 1.17199e+02 2.84932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30220e+04 -2.17293e+03 -1.48969e+05 5.60975e+02 -1.35529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53356e+04 -8.01933e+04 1.24295e+06 3.04648e+02 -1.12994e+02 Constr. rmsd 3.11346e-06 DD step 41824999 vol min/aver 0.339 load imb.: force 7.1% pme mesh/force 1.228 Step Time 41825000 83650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37550e+03 2.39546e+04 1.66721e+04 1.56108e+02 2.72023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30616e+04 -1.46856e+03 -1.50270e+05 5.26517e+02 -1.36395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49657e+04 -8.14293e+04 1.24306e+06 3.02612e+02 2.44119e+02 Constr. rmsd 3.17924e-06 DD step 41829999 vol min/aver 0.357 load imb.: force 7.6% pme mesh/force 1.231 Step Time 41830000 83660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21030e+03 2.41328e+04 1.69379e+04 1.60519e+02 2.86483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32601e+04 -2.37039e+03 -1.48588e+05 5.76567e+02 -1.35336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51498e+04 -8.01863e+04 1.24308e+06 3.03625e+02 -1.04127e+02 Constr. rmsd 3.28909e-06 DD step 41834999 vol min/aver 0.326 load imb.: force 7.7% pme mesh/force 1.249 Step Time 41835000 83670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33572e+03 2.38458e+04 1.66838e+04 1.65696e+02 2.71788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32733e+04 -2.72918e+03 -1.48152e+05 5.75921e+02 -1.35830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45320e+04 -8.12981e+04 1.24330e+06 3.00224e+02 -1.06457e+02 Constr. rmsd 3.22224e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41839999 vol min/aver 0.332! load imb.: force 5.8% pme mesh/force 1.223 Step Time 41840000 83680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32767e+03 2.44266e+04 1.68266e+04 1.58028e+02 2.90523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36083e+04 -2.35328e+03 -1.48024e+05 6.01294e+02 -1.34740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48984e+04 -7.98415e+04 1.24369e+06 3.02241e+02 3.36572e+02 Constr. rmsd 3.21011e-06 DD step 41844999 vol min/aver 0.349 load imb.: force 4.7% pme mesh/force 1.248 Step Time 41845000 83690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31251e+03 2.38554e+04 1.71064e+04 1.86748e+02 2.96070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36661e+04 -1.88066e+03 -1.49350e+05 5.52403e+02 -1.35922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46856e+04 -8.12366e+04 1.24367e+06 3.01070e+02 3.49956e+02 Constr. rmsd 3.00125e-06 DD step 41849999 vol min/aver 0.364 load imb.: force 7.7% pme mesh/force 1.213 Step Time 41850000 83700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26951e+03 2.36470e+04 1.66790e+04 1.64112e+02 2.77591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38727e+04 -1.95733e+03 -1.48162e+05 5.74991e+02 -1.35881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53283e+04 -8.05530e+04 1.24366e+06 3.04608e+02 -2.29445e+02 Constr. rmsd 3.15344e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41854999 vol min/aver 0.355! load imb.: force 4.9% pme mesh/force 1.210 Step Time 41855000 83710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33099e+03 2.39791e+04 1.68526e+04 1.76309e+02 2.80733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36709e+04 -2.37751e+03 -1.47825e+05 5.91338e+02 -1.35135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54256e+04 -7.97099e+04 1.24368e+06 3.05144e+02 5.93018e+02 Constr. rmsd 3.18954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 41859999 vol min/aver 0.312! load imb.: force 10.8% pme mesh/force 1.155 Step Time 41860000 83720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56928e+03 2.38003e+04 1.69326e+04 1.52982e+02 2.87463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34783e+04 -1.74424e+03 -1.48596e+05 5.61532e+02 -1.34927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49796e+04 -7.99479e+04 1.24377e+06 3.02688e+02 9.67530e+01 Constr. rmsd 3.21684e-06 DD step 41864999 vol min/aver 0.302 load imb.: force 5.2% pme mesh/force 1.244 Step Time 41865000 83730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37303e+03 2.33550e+04 1.67123e+04 1.85718e+02 2.82310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32650e+04 -2.58253e+03 -1.48163e+05 5.82225e+02 -1.35979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50793e+04 -8.09002e+04 1.24404e+06 3.03237e+02 -4.18030e+01 Constr. rmsd 3.23410e-06 DD step 41869999 vol min/aver 0.327 load imb.: force 5.9% pme mesh/force 1.266 Step Time 41870000 83740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31165e+03 2.41579e+04 1.69151e+04 1.62581e+02 2.88389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30530e+04 -2.02357e+03 -1.48339e+05 5.99980e+02 -1.34384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56951e+04 -7.86889e+04 1.24416e+06 3.06627e+02 -2.11949e+01 Constr. rmsd 3.08057e-06 DD step 41874999 vol min/aver 0.363 load imb.: force 5.5% pme mesh/force 1.210 Step Time 41875000 83750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34795e+03 2.43212e+04 1.67109e+04 1.85738e+02 2.74158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34815e+04 -2.11680e+03 -1.48892e+05 5.47999e+02 -1.35635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46376e+04 -8.09979e+04 1.24441e+06 3.00805e+02 -4.68202e+02 Constr. rmsd 3.24543e-06 DD step 41879999 vol min/aver 0.331 load imb.: force 7.2% pme mesh/force 1.214 Step Time 41880000 83760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35235e+03 2.38305e+04 1.68275e+04 1.70580e+02 2.79140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34283e+04 -2.01672e+03 -1.49494e+05 5.78753e+02 -1.36388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49241e+04 -8.14636e+04 1.24450e+06 3.02383e+02 -1.96314e+02 Constr. rmsd 3.12436e-06 DD step 41884999 vol min/aver 0.313 load imb.: force 10.7% pme mesh/force 1.221 Step Time 41885000 83770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42676e+03 2.40256e+04 1.66025e+04 1.85585e+02 2.75125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33072e+04 -2.21777e+03 -1.48781e+05 5.53358e+02 -1.35761e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46989e+04 -8.10617e+04 1.24472e+06 3.01143e+02 5.63484e+01 Constr. rmsd 3.16249e-06 DD step 41889999 vol min/aver 0.342 load imb.: force 6.4% pme mesh/force 1.211 Step Time 41890000 83780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26220e+03 2.39261e+04 1.65319e+04 1.53213e+02 2.83482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34001e+04 -2.41178e+03 -1.48358e+05 5.57830e+02 -1.35904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49927e+04 -8.09115e+04 1.24495e+06 3.02760e+02 2.72737e+02 Constr. rmsd 3.27985e-06 DD step 41894999 vol min/aver 0.359 load imb.: force 6.4% pme mesh/force 1.200 Step Time 41895000 83790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34826e+03 2.40352e+04 1.67891e+04 1.50079e+02 2.80009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37348e+04 -2.56727e+03 -1.47747e+05 6.11026e+02 -1.35315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48199e+04 -8.04950e+04 1.24502e+06 3.01809e+02 -5.74716e+01 Constr. rmsd 3.04194e-06 DD step 41899999 vol min/aver 0.353 load imb.: force 6.4% pme mesh/force 1.212 Step Time 41900000 83800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48179e+03 2.40239e+04 1.69367e+04 1.55058e+02 2.74860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32419e+04 -2.69488e+03 -1.48385e+05 5.93893e+02 -1.35382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59048e+04 -7.94768e+04 1.24519e+06 3.07782e+02 1.43292e+02 Constr. rmsd 3.22910e-06 DD step 41904999 vol min/aver 0.358 load imb.: force 8.8% pme mesh/force 1.187 Step Time 41905000 83810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32104e+03 2.39328e+04 1.68127e+04 1.80833e+02 2.84906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31436e+04 -2.21648e+03 -1.49133e+05 5.71186e+02 -1.35825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48082e+04 -8.10173e+04 1.24529e+06 3.01744e+02 -6.10692e+01 Constr. rmsd 3.11740e-06 DD step 41909999 vol min/aver 0.338 load imb.: force 6.3% pme mesh/force 1.160 Step Time 41910000 83820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21911e+03 2.37944e+04 1.69188e+04 1.76179e+02 2.81166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34208e+04 -2.71805e+03 -1.48780e+05 5.57016e+02 -1.36442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46690e+04 -8.17732e+04 1.24566e+06 3.00978e+02 -1.08308e+02 Constr. rmsd 3.19289e-06 DD step 41914999 vol min/aver 0.316 load imb.: force 10.3% pme mesh/force 1.129 Step Time 41915000 83830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41601e+03 2.43277e+04 1.67659e+04 1.49371e+02 2.78526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31568e+04 -2.71467e+03 -1.47793e+05 6.00051e+02 -1.34620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58287e+04 -7.87918e+04 1.24554e+06 3.07363e+02 -7.40620e+02 Constr. rmsd 3.20518e-06 DD step 41919999 vol min/aver 0.360 load imb.: force 9.9% pme mesh/force 1.229 Step Time 41920000 83840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41737e+03 2.40141e+04 1.66932e+04 1.95464e+02 2.86656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31329e+04 -2.67288e+03 -1.48636e+05 6.23246e+02 -1.35632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49229e+04 -8.07093e+04 1.24587e+06 3.02376e+02 -3.88273e+01 Constr. rmsd 3.22065e-06 DD step 41924999 vol min/aver 0.382 load imb.: force 5.6% pme mesh/force 1.219 Step Time 41925000 83850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36058e+03 2.42352e+04 1.69383e+04 1.86321e+02 2.86983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34265e+04 -2.61345e+03 -1.47883e+05 5.74210e+02 -1.34759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57670e+04 -7.89916e+04 1.24611e+06 3.07023e+02 2.17457e+02 Constr. rmsd 3.28279e-06 DD step 41929999 vol min/aver 0.365 load imb.: force 5.4% pme mesh/force 1.192 Step Time 41930000 83860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33599e+03 2.35953e+04 1.67017e+04 1.44565e+02 2.78505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30625e+04 -2.19871e+03 -1.49462e+05 5.56523e+02 -1.36605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51976e+04 -8.14069e+04 1.24589e+06 3.03889e+02 -2.16932e+02 Constr. rmsd 3.33396e-06 DD step 41934999 vol min/aver 0.345 load imb.: force 5.4% pme mesh/force 1.245 Step Time 41935000 83870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36716e+03 2.39137e+04 1.69118e+04 1.42122e+02 2.84979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31480e+04 -2.24891e+03 -1.49312e+05 5.69101e+02 -1.35955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55492e+04 -8.04055e+04 1.24635e+06 3.05824e+02 1.76994e+02 Constr. rmsd 3.33035e-06 DD step 41939999 vol min/aver 0.342 load imb.: force 7.8% pme mesh/force 1.247 Step Time 41940000 83880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38841e+03 2.34701e+04 1.67963e+04 1.32028e+02 2.91097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34584e+04 -1.74922e+03 -1.49157e+05 5.57204e+02 -1.36110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50319e+04 -8.10781e+04 1.24642e+06 3.02976e+02 2.75484e+02 Constr. rmsd 3.14871e-06 DD step 41944999 vol min/aver 0.365 load imb.: force 7.0% pme mesh/force 1.249 Step Time 41945000 83890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41505e+03 2.42546e+04 1.67501e+04 1.67546e+02 2.73626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31251e+04 -2.30729e+03 -1.48213e+05 5.81663e+02 -1.34740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51938e+04 -7.95463e+04 1.24664e+06 3.03867e+02 -2.84982e+02 Constr. rmsd 3.28954e-06 DD step 41949999 vol min/aver 0.472 load imb.: force 7.8% pme mesh/force 1.258 Step Time 41950000 83900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37597e+03 2.39261e+04 1.67340e+04 1.63252e+02 2.92457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34729e+04 -2.52878e+03 -1.48234e+05 6.07476e+02 -1.35504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52601e+04 -8.02437e+04 1.24668e+06 3.04233e+02 -1.90096e+02 Constr. rmsd 3.19934e-06 DD step 41954999 vol min/aver 0.435 load imb.: force 6.9% pme mesh/force 1.202 Step Time 41955000 83910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36345e+03 2.38750e+04 1.68488e+04 1.44308e+02 2.85913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36493e+04 -1.99455e+03 -1.49102e+05 5.74805e+02 -1.36080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47438e+04 -8.13365e+04 1.24689e+06 3.01390e+02 1.02886e+02 Constr. rmsd 3.36593e-06 DD step 41959999 vol min/aver 0.402 load imb.: force 7.4% pme mesh/force 1.183 Step Time 41960000 83920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48128e+03 2.41166e+04 1.66908e+04 1.77661e+02 2.81321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38306e+04 -2.99031e+03 -1.48109e+05 5.89888e+02 -1.36060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51920e+04 -8.08684e+04 1.24709e+06 3.03857e+02 3.86473e+01 Constr. rmsd 3.10558e-06 DD step 41964999 vol min/aver 0.480 load imb.: force 7.6% pme mesh/force 1.250 Step Time 41965000 83930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26566e+03 2.41754e+04 1.66693e+04 1.45971e+02 2.93590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35776e+04 -2.50540e+03 -1.48006e+05 5.99312e+02 -1.35297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52606e+04 -8.00367e+04 1.24710e+06 3.04235e+02 2.50558e+02 Constr. rmsd 3.21445e-06 DD step 41969999 vol min/aver 0.360 load imb.: force 6.2% pme mesh/force 1.226 Step Time 41970000 83940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24365e+03 2.40152e+04 1.67874e+04 1.59170e+02 2.78428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36803e+04 -2.36518e+03 -1.48641e+05 6.09676e+02 -1.36087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46911e+04 -8.13956e+04 1.24755e+06 3.01100e+02 -3.10998e+02 Constr. rmsd 3.11397e-06 DD step 41974999 vol min/aver 0.375 load imb.: force 5.8% pme mesh/force 1.194 Step Time 41975000 83950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49532e+03 2.37218e+04 1.68783e+04 1.41000e+02 2.87838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33568e+04 -2.36935e+03 -1.48961e+05 5.77196e+02 -1.35995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55875e+04 -8.04072e+04 1.24755e+06 3.06035e+02 -6.98587e+01 Constr. rmsd 3.19372e-06 DD step 41979999 vol min/aver 0.342 load imb.: force 6.0% pme mesh/force 1.192 Step Time 41980000 83960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27984e+03 2.36750e+04 1.68167e+04 1.34329e+02 2.79753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37023e+04 -1.60373e+03 -1.48666e+05 5.64310e+02 -1.35704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48347e+04 -8.08697e+04 1.24751e+06 3.01891e+02 2.09691e+01 Constr. rmsd 3.25079e-06 DD step 41984999 vol min/aver 0.389 load imb.: force 7.9% pme mesh/force 1.216 Step Time 41985000 83970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35658e+03 2.39064e+04 1.67026e+04 1.52648e+02 2.76417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38288e+04 -2.72773e+03 -1.47554e+05 5.63040e+02 -1.35665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48285e+04 -8.08361e+04 1.24782e+06 3.01856e+02 -4.02283e+02 Constr. rmsd 3.22482e-06 DD step 41989999 vol min/aver 0.372 load imb.: force 6.3% pme mesh/force 1.223 Step Time 41990000 83980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31242e+03 2.38728e+04 1.66873e+04 1.70310e+02 2.90927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37404e+04 -2.28099e+03 -1.48487e+05 5.80797e+02 -1.35975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46040e+04 -8.13711e+04 1.24780e+06 3.00621e+02 -1.42380e+02 Constr. rmsd 3.18853e-06 DD step 41994999 vol min/aver 0.324 load imb.: force 6.7% pme mesh/force 1.215 Step Time 41995000 83990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35378e+03 2.42169e+04 1.68548e+04 1.45281e+02 2.86276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40620e+04 -2.87639e+03 -1.47413e+05 5.96491e+02 -1.35322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51833e+04 -8.01384e+04 1.24815e+06 3.03809e+02 -6.70876e+01 Constr. rmsd 3.03345e-06 DD step 41999999 vol min/aver 0.344 load imb.: force 8.9% pme mesh/force 1.159 Step Time 42000000 84000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40417e+03 2.36780e+04 1.68591e+04 1.78190e+02 2.81427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37014e+04 -2.50722e+03 -1.48144e+05 5.84399e+02 -1.35834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52065e+04 -8.06279e+04 1.24831e+06 3.03937e+02 -2.61404e+02 Constr. rmsd 3.23201e-06 DD step 42004999 vol min/aver 0.405 load imb.: force 5.2% pme mesh/force 1.205 Step Time 42005000 84010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44205e+03 2.36061e+04 1.68143e+04 1.48779e+02 2.90096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35302e+04 -2.31549e+03 -1.49327e+05 5.38232e+02 -1.36722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50371e+04 -8.16847e+04 1.24860e+06 3.03005e+02 -3.29984e+01 Constr. rmsd 3.06914e-06 DD step 42009999 vol min/aver 0.344 load imb.: force 4.1% pme mesh/force 1.191 Step Time 42010000 84020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23309e+03 2.38591e+04 1.65671e+04 2.43978e+02 2.75070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37237e+04 -1.77387e+03 -1.49557e+05 5.92326e+02 -1.36808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43766e+04 -8.24315e+04 1.24876e+06 2.99368e+02 2.10105e+02 Constr. rmsd 3.23632e-06 DD step 42014999 vol min/aver 0.405 load imb.: force 6.3% pme mesh/force 1.200 Step Time 42015000 84030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38409e+03 2.40060e+04 1.65849e+04 1.62317e+02 2.76101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35306e+04 -2.13713e+03 -1.49354e+05 6.02067e+02 -1.36521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49945e+04 -8.15268e+04 1.24895e+06 3.02770e+02 -2.05417e+02 Constr. rmsd 3.15155e-06 DD step 42019999 vol min/aver 0.373 load imb.: force 6.6% pme mesh/force 1.221 Step Time 42020000 84040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33057e+03 2.39203e+04 1.67815e+04 2.19694e+02 2.81809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31652e+04 -2.41211e+03 -1.48195e+05 5.94277e+02 -1.35108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54035e+04 -7.97042e+04 1.24896e+06 3.05022e+02 2.28303e+02 Constr. rmsd 3.10443e-06 DD step 42024999 vol min/aver 0.324 load imb.: force 9.4% pme mesh/force 1.196 Step Time 42025000 84050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40145e+03 2.36836e+04 1.69058e+04 2.12592e+02 2.82640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37831e+04 -2.43356e+03 -1.48679e+05 5.67738e+02 -1.36298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42440e+04 -8.20535e+04 1.24923e+06 2.98639e+02 2.77106e+02 Constr. rmsd 3.08112e-06 DD step 42029999 vol min/aver 0.323 load imb.: force 6.6% pme mesh/force 1.197 Step Time 42030000 84060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27925e+03 2.43368e+04 1.67451e+04 1.66605e+02 2.80463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38371e+04 -2.42575e+03 -1.48111e+05 5.88035e+02 -1.35454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49229e+04 -8.05308e+04 1.24947e+06 3.02376e+02 3.76889e+02 Constr. rmsd 3.13170e-06 DD step 42034999 vol min/aver 0.384 load imb.: force 9.5% pme mesh/force 1.263 Step Time 42035000 84070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34410e+03 2.40077e+04 1.65837e+04 1.66701e+02 2.83287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30845e+04 -2.83631e+03 -1.48285e+05 5.84713e+02 -1.35686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50320e+04 -8.06540e+04 1.24927e+06 3.02977e+02 -6.95845e+02 Constr. rmsd 3.19704e-06 DD step 42039999 vol min/aver 0.348 load imb.: force 23.3% pme mesh/force 1.040 Step Time 42040000 84080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36202e+03 2.39966e+04 1.66100e+04 1.57286e+02 2.77383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34240e+04 -2.97521e+03 -1.47926e+05 5.75884e+02 -1.35850e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45876e+04 -8.12623e+04 1.24955e+06 3.00530e+02 -2.38616e+02 Constr. rmsd 3.25895e-06 DD step 42044999 vol min/aver 0.380 load imb.: force 8.7% pme mesh/force 1.204 Step Time 42045000 84090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39943e+03 2.40267e+04 1.66573e+04 1.76511e+02 2.78243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32551e+04 -3.30715e+03 -1.47518e+05 5.66199e+02 -1.35472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53821e+04 -8.00896e+04 1.24974e+06 3.04904e+02 -2.84428e+02 Constr. rmsd 3.28439e-06 DD step 42049999 vol min/aver 0.466 load imb.: force 5.6% pme mesh/force 1.230 Step Time 42050000 84100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35228e+03 2.44585e+04 1.68493e+04 1.54712e+02 2.79060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34089e+04 -2.65663e+03 -1.48024e+05 5.70372e+02 -1.34914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52069e+04 -7.97071e+04 1.24984e+06 3.03940e+02 5.90472e+01 Constr. rmsd 3.20779e-06 DD step 42054999 vol min/aver 0.419 load imb.: force 8.5% pme mesh/force 1.213 Step Time 42055000 84110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17688e+03 2.36120e+04 1.68031e+04 1.56406e+02 2.92715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34945e+04 -2.57723e+03 -1.48907e+05 5.83508e+02 -1.36720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38316e+04 -8.28883e+04 1.25006e+06 2.96368e+02 1.30651e+02 Constr. rmsd 3.01003e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42059999 vol min/aver 0.346! load imb.: force 7.6% pme mesh/force 1.183 Step Time 42060000 84120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40596e+03 2.40980e+04 1.68584e+04 1.86242e+02 2.75509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38826e+04 -2.88557e+03 -1.47932e+05 5.79408e+02 -1.35817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46229e+04 -8.11943e+04 1.25018e+06 3.00724e+02 -1.67875e+01 Constr. rmsd 3.27902e-06 DD step 42064999 vol min/aver 0.410 load imb.: force 8.6% pme mesh/force 1.188 Step Time 42065000 84130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37329e+03 2.39627e+04 1.67687e+04 1.73374e+02 2.85436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37589e+04 -2.20202e+03 -1.47939e+05 5.81777e+02 -1.35186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54907e+04 -7.96954e+04 1.25035e+06 3.05502e+02 3.12215e+02 Constr. rmsd 3.20150e-06 DD step 42069999 vol min/aver 0.379 load imb.: force 6.1% pme mesh/force 1.247 Step Time 42070000 84140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32489e+03 2.42815e+04 1.65675e+04 1.97937e+02 2.84623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34956e+04 -2.10232e+03 -1.48865e+05 5.79732e+02 -1.35665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53428e+04 -8.03220e+04 1.25048e+06 3.04688e+02 2.63979e+02 Constr. rmsd 3.13009e-06 DD step 42074999 vol min/aver 0.376 load imb.: force 4.9% pme mesh/force 1.258 Step Time 42075000 84150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31306e+03 2.41574e+04 1.65892e+04 1.67376e+02 2.86561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31755e+04 -2.04133e+03 -1.48849e+05 6.17146e+02 -1.35356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51078e+04 -8.02483e+04 1.25055e+06 3.03394e+02 -7.14208e+01 Constr. rmsd 3.10101e-06 DD step 42079999 vol min/aver 0.383 load imb.: force 5.8% pme mesh/force 1.249 Step Time 42080000 84160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32411e+03 2.37944e+04 1.69230e+04 1.65576e+02 2.85308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35732e+04 -1.57375e+03 -1.49438e+05 5.90428e+02 -1.35934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43468e+04 -8.15873e+04 1.25082e+06 2.99204e+02 5.68215e+02 Constr. rmsd 3.28069e-06 DD step 42084999 vol min/aver 0.420 load imb.: force 4.6% pme mesh/force 1.269 Step Time 42085000 84170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27082e+03 2.40308e+04 1.69726e+04 1.79146e+02 2.77192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35869e+04 -1.99217e+03 -1.48430e+05 5.88121e+02 -1.35196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47955e+04 -8.04000e+04 1.25069e+06 3.01675e+02 -2.84397e+02 Constr. rmsd 3.32890e-06 DD step 42089999 vol min/aver 0.336 load imb.: force 6.2% pme mesh/force 1.172 Step Time 42090000 84180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43370e+03 2.38345e+04 1.67744e+04 1.79361e+02 2.82972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32368e+04 -2.22423e+03 -1.48612e+05 5.59011e+02 -1.35463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42912e+04 -8.11716e+04 1.25092e+06 2.98898e+02 -1.10468e+02 Constr. rmsd 3.05096e-06 DD step 42094999 vol min/aver 0.443 load imb.: force 5.0% pme mesh/force 1.233 Step Time 42095000 84190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53064e+03 2.40842e+04 1.68661e+04 1.92825e+02 2.75084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30454e+04 -2.47045e+03 -1.48731e+05 5.88333e+02 -1.35233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49470e+04 -8.02864e+04 1.25128e+06 3.02509e+02 -2.04802e+02 Constr. rmsd 3.31954e-06 DD step 42099999 vol min/aver 0.410 load imb.: force 8.3% pme mesh/force 1.178 Step Time 42100000 84200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29135e+03 2.37056e+04 1.68238e+04 1.74982e+02 2.83735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34343e+04 -2.92585e+03 -1.47595e+05 5.96867e+02 -1.35525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49481e+04 -8.05772e+04 1.25125e+06 3.02515e+02 -3.42438e+01 Constr. rmsd 3.13602e-06 DD step 42104999 vol min/aver 0.397 load imb.: force 4.7% pme mesh/force 1.228 Step Time 42105000 84210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24600e+03 2.39236e+04 1.68147e+04 1.70728e+02 2.94073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32728e+04 -2.87317e+03 -1.47916e+05 6.25947e+02 -1.35340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53759e+04 -7.99643e+04 1.25151e+06 3.04870e+02 2.41567e+02 Constr. rmsd 3.15716e-06 DD step 42109999 vol min/aver 0.386 load imb.: force 8.6% pme mesh/force 1.231 Step Time 42110000 84220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56200e+03 2.42268e+04 1.67406e+04 1.61219e+02 2.77357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32669e+04 -2.55773e+03 -1.47932e+05 6.19312e+02 -1.34673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55834e+04 -7.90900e+04 1.25158e+06 3.06013e+02 -4.45597e+02 Constr. rmsd 3.35962e-06 DD step 42114999 vol min/aver 0.381 load imb.: force 5.4% pme mesh/force 1.230 Step Time 42115000 84230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54791e+03 2.44141e+04 1.67936e+04 1.78844e+02 2.77580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38724e+04 -2.11901e+03 -1.48001e+05 6.23033e+02 -1.34659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46693e+04 -7.99897e+04 1.25182e+06 3.00980e+02 -4.56665e+02 Constr. rmsd 3.16236e-06 DD step 42119999 vol min/aver 0.377 load imb.: force 6.6% pme mesh/force 1.245 Step Time 42120000 84240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44532e+03 2.37878e+04 1.68470e+04 1.68528e+02 2.86964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35803e+04 -2.19620e+03 -1.48934e+05 5.56050e+02 -1.36037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45404e+04 -8.14961e+04 1.25205e+06 3.00270e+02 -2.43159e+01 Constr. rmsd 3.17034e-06 DD step 42124999 vol min/aver 0.382 load imb.: force 5.6% pme mesh/force 1.239 Step Time 42125000 84250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56610e+03 2.35738e+04 1.69373e+04 1.62094e+02 2.84467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34637e+04 -2.16084e+03 -1.49086e+05 5.48797e+02 -1.36078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55465e+04 -8.05315e+04 1.25227e+06 3.05809e+02 1.70129e+02 Constr. rmsd 3.28066e-06 DD step 42129999 vol min/aver 0.379 load imb.: force 9.3% pme mesh/force 1.239 Step Time 42130000 84260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32817e+03 2.39473e+04 1.67956e+04 1.65424e+02 2.86599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33416e+04 -2.23558e+03 -1.49420e+05 6.34641e+02 -1.36260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48327e+04 -8.14273e+04 1.25230e+06 3.01879e+02 -2.62313e+02 Constr. rmsd 3.05916e-06 DD step 42134999 vol min/aver 0.379 load imb.: force 11.4% pme mesh/force 1.215 Step Time 42135000 84270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23446e+03 2.37222e+04 1.69255e+04 1.93600e+02 2.82471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34301e+04 -2.65046e+03 -1.48250e+05 5.85633e+02 -1.35844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45945e+04 -8.12497e+04 1.25258e+06 3.00568e+02 9.90483e+00 Constr. rmsd 3.24000e-06 DD step 42139999 vol min/aver 0.354 load imb.: force 4.9% pme mesh/force 1.197 Step Time 42140000 84280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33831e+03 2.40308e+04 1.69332e+04 1.98086e+02 2.89063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35564e+04 -2.48395e+03 -1.48798e+05 5.87965e+02 -1.35859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48426e+04 -8.10165e+04 1.25287e+06 3.01934e+02 -1.02121e+02 Constr. rmsd 3.27612e-06 DD step 42144999 vol min/aver 0.356 load imb.: force 5.1% pme mesh/force 1.204 Step Time 42145000 84290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25372e+03 2.35958e+04 1.69984e+04 1.98592e+02 2.87446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32815e+04 -2.37578e+03 -1.48621e+05 5.69226e+02 -1.35788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48949e+04 -8.08932e+04 1.25286e+06 3.02222e+02 2.37017e+02 Constr. rmsd 3.22789e-06 DD step 42149999 vol min/aver 0.363 load imb.: force 6.1% pme mesh/force 1.236 Step Time 42150000 84300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24171e+03 2.44406e+04 1.68068e+04 1.75928e+02 2.81321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35635e+04 -2.53093e+03 -1.47971e+05 6.16241e+02 -1.34971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50322e+04 -7.99391e+04 1.25285e+06 3.02978e+02 9.33383e+01 Constr. rmsd 3.09477e-06 DD step 42154999 vol min/aver 0.374 load imb.: force 5.1% pme mesh/force 1.212 Step Time 42155000 84310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32652e+03 2.38414e+04 1.68413e+04 1.48124e+02 2.82546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35604e+04 -2.14228e+03 -1.48478e+05 6.08024e+02 -1.35590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48122e+04 -8.07780e+04 1.25287e+06 3.01766e+02 1.52161e+02 Constr. rmsd 3.21075e-06 DD step 42159999 vol min/aver 0.381 load imb.: force 5.8% pme mesh/force 1.222 Step Time 42160000 84320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31708e+03 2.37463e+04 1.69580e+04 1.86432e+02 2.86159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33793e+04 -1.89310e+03 -1.49229e+05 5.83970e+02 -1.35848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54094e+04 -8.04380e+04 1.25328e+06 3.05055e+02 7.03313e+01 Constr. rmsd 3.21116e-06 DD step 42164999 vol min/aver 0.331 load imb.: force 6.3% pme mesh/force 1.241 Step Time 42165000 84330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21757e+03 2.41566e+04 1.67715e+04 1.46942e+02 2.94175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35256e+04 -2.67335e+03 -1.48408e+05 5.78174e+02 -1.35794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49904e+04 -8.08041e+04 1.25350e+06 3.02747e+02 2.63135e+02 Constr. rmsd 3.20806e-06 DD step 42169999 vol min/aver 0.330 load imb.: force 6.8% pme mesh/force 1.194 Step Time 42170000 84340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41638e+03 2.44719e+04 1.68041e+04 1.90911e+02 2.87064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30775e+04 -2.23165e+03 -1.48056e+05 5.85174e+02 -1.34026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53477e+04 -7.86788e+04 1.25341e+06 3.04715e+02 1.09427e+02 Constr. rmsd 3.22709e-06 DD step 42174999 vol min/aver 0.343 load imb.: force 5.4% pme mesh/force 1.240 Step Time 42175000 84350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50181e+03 2.41199e+04 1.66987e+04 1.69984e+02 2.79481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33250e+04 -2.33993e+03 -1.47964e+05 5.79268e+02 -1.34764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52720e+04 -7.94922e+04 1.25346e+06 3.04298e+02 -1.09166e+02 Constr. rmsd 3.27436e-06 DD step 42179999 vol min/aver 0.361 load imb.: force 6.2% pme mesh/force 1.222 Step Time 42180000 84360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43724e+03 2.40582e+04 1.68544e+04 1.74473e+02 2.83896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32041e+04 -1.90166e+03 -1.49250e+05 5.91474e+02 -1.35401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41502e+04 -8.12509e+04 1.25375e+06 2.98122e+02 -3.00469e+02 Constr. rmsd 3.06236e-06 DD step 42184999 vol min/aver 0.327 load imb.: force 9.6% pme mesh/force 1.195 Step Time 42185000 84370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33258e+03 2.46031e+04 1.69145e+04 1.89728e+02 2.78047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30852e+04 -2.39031e+03 -1.48902e+05 5.29524e+02 -1.35027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52477e+04 -7.97797e+04 1.25402e+06 3.04164e+02 2.74681e+02 Constr. rmsd 3.14669e-06 DD step 42189999 vol min/aver 0.324 load imb.: force 6.6% pme mesh/force 1.217 Step Time 42190000 84380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33907e+03 2.42814e+04 1.67758e+04 1.81219e+02 2.79949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31927e+04 -1.91437e+03 -1.48391e+05 5.56953e+02 -1.34564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48741e+04 -7.96904e+04 1.25411e+06 3.02107e+02 4.33605e+02 Constr. rmsd 3.18058e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42194999 vol min/aver 0.310! load imb.: force 7.1% pme mesh/force 1.189 Step Time 42195000 84390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31564e+03 2.33943e+04 1.69264e+04 1.58945e+02 2.84038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35705e+04 -1.89857e+03 -1.50011e+05 5.77180e+02 -1.37267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47458e+04 -8.25213e+04 1.25433e+06 3.01401e+02 2.51348e+01 Constr. rmsd 3.18830e-06 DD step 42199999 vol min/aver 0.322 load imb.: force 5.9% pme mesh/force 1.244 Step Time 42200000 84400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42993e+03 2.39521e+04 1.67348e+04 1.81170e+02 2.77813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36237e+04 -2.48247e+03 -1.48773e+05 5.80096e+02 -1.36223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56142e+04 -8.06089e+04 1.25457e+06 3.06182e+02 7.55166e+01 Constr. rmsd 3.17215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42204999 vol min/aver 0.316! load imb.: force 6.3% pme mesh/force 1.198 Step Time 42205000 84410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35124e+03 2.35686e+04 1.67118e+04 1.98732e+02 2.83387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31764e+04 -2.71407e+03 -1.48850e+05 5.64913e+02 -1.36511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55311e+04 -8.09798e+04 1.25478e+06 3.05725e+02 -2.43705e+02 Constr. rmsd 3.29417e-06 DD step 42209999 vol min/aver 0.362 load imb.: force 7.2% pme mesh/force 1.192 Step Time 42210000 84420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54071e+03 2.40169e+04 1.70705e+04 1.89141e+02 2.82250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35171e+04 -2.18939e+03 -1.49108e+05 5.93023e+02 -1.35582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47693e+04 -8.08126e+04 1.25507e+06 3.01531e+02 5.23520e+01 Constr. rmsd 3.23069e-06 DD step 42214999 vol min/aver 0.329 load imb.: force 9.7% pme mesh/force 1.230 Step Time 42215000 84430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42444e+03 2.42872e+04 1.68297e+04 1.40709e+02 2.74065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33507e+04 -1.73243e+03 -1.49648e+05 5.67434e+02 -1.35741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43058e+04 -8.14352e+04 1.25523e+06 2.98979e+02 2.16245e+02 Constr. rmsd 3.13446e-06 DD step 42219999 vol min/aver 0.322 load imb.: force 6.4% pme mesh/force 1.201 Step Time 42220000 84440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30471e+03 2.36184e+04 1.70772e+04 1.73140e+02 2.90773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36283e+04 -2.19729e+03 -1.48650e+05 5.99412e+02 -1.35795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41876e+04 -8.16072e+04 1.25532e+06 2.98328e+02 6.39397e+01 Constr. rmsd 3.00780e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42224999 vol min/aver 0.301! load imb.: force 7.1% pme mesh/force 1.230 Step Time 42225000 84450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36568e+03 2.40628e+04 1.69686e+04 1.85449e+02 2.87049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35685e+04 -1.96150e+03 -1.48562e+05 5.75881e+02 -1.35063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47878e+04 -8.02755e+04 1.25530e+06 3.01632e+02 2.93253e+02 Constr. rmsd 3.35939e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42229999 vol min/aver 0.296! load imb.: force 8.9% pme mesh/force 1.180 Step Time 42230000 84460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51617e+03 2.38936e+04 1.68879e+04 1.87709e+02 2.82759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32674e+04 -1.85344e+03 -1.48636e+05 5.68689e+02 -1.34875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56366e+04 -7.92386e+04 1.25543e+06 3.06306e+02 -5.48492e+02 Constr. rmsd 3.22498e-06 DD step 42234999 vol min/aver 0.309 load imb.: force 6.6% pme mesh/force 1.242 Step Time 42235000 84470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31630e+03 2.38573e+04 1.67861e+04 1.80662e+02 2.86041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34640e+04 -2.41029e+03 -1.48550e+05 5.74081e+02 -1.35849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53149e+04 -8.05345e+04 1.25550e+06 3.04534e+02 -2.22013e+01 Constr. rmsd 3.28048e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42239999 vol min/aver 0.299! load imb.: force 5.0% pme mesh/force 1.199 Step Time 42240000 84480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49545e+03 2.39959e+04 1.68549e+04 1.62636e+02 2.84790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34867e+04 -1.84795e+03 -1.48908e+05 5.94089e+02 -1.35291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47859e+04 -8.05055e+04 1.25577e+06 3.01622e+02 4.48011e+01 Constr. rmsd 3.08874e-06 DD step 42244999 vol min/aver 0.308 load imb.: force 6.2% pme mesh/force 1.240 Step Time 42245000 84490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36682e+03 2.37478e+04 1.69697e+04 1.69115e+02 2.86147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33422e+04 -2.34596e+03 -1.48262e+05 5.98269e+02 -1.35238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54896e+04 -7.97479e+04 1.25579e+06 3.05496e+02 -6.13709e+02 Constr. rmsd 3.17983e-06 DD step 42249999 vol min/aver 0.311 load imb.: force 8.1% pme mesh/force 1.238 Step Time 42250000 84500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61282e+03 2.36791e+04 1.68717e+04 1.91548e+02 2.91455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33121e+04 -1.82135e+03 -1.48983e+05 5.43163e+02 -1.35303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53525e+04 -7.99509e+04 1.25612e+06 3.04741e+02 3.73465e+02 Constr. rmsd 3.15113e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42254999 vol min/aver 0.320! load imb.: force 8.1% pme mesh/force 1.231 Step Time 42255000 84510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39633e+03 2.37707e+04 1.68468e+04 1.56187e+02 2.88960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34792e+04 -1.95893e+03 -1.49186e+05 5.67575e+02 -1.35997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48239e+04 -8.11728e+04 1.25632e+06 3.01831e+02 1.30757e+02 Constr. rmsd 3.22064e-06 DD step 42259999 vol min/aver 0.328 load imb.: force 5.9% pme mesh/force 1.193 Step Time 42260000 84520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38194e+03 2.41053e+04 1.67189e+04 1.68330e+02 2.74905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34916e+04 -2.06545e+03 -1.48364e+05 5.68726e+02 -1.35229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58986e+04 -7.93304e+04 1.25639e+06 3.07748e+02 3.53309e+02 Constr. rmsd 3.27390e-06 DD step 42264999 vol min/aver 0.334 load imb.: force 8.2% pme mesh/force 1.209 Step Time 42265000 84530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41942e+03 2.41173e+04 1.67305e+04 1.70832e+02 2.84843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30585e+04 -2.37789e+03 -1.48215e+05 5.81035e+02 -1.34784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53308e+04 -7.94534e+04 1.25635e+06 3.04622e+02 -1.78276e+02 Constr. rmsd 3.23085e-06 DD step 42269999 vol min/aver 0.323 load imb.: force 4.1% pme mesh/force 1.213 Step Time 42270000 84540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23995e+03 2.43786e+04 1.68203e+04 1.55204e+02 2.76369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33222e+04 -2.57504e+03 -1.47997e+05 5.62914e+02 -1.34973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52306e+04 -7.97428e+04 1.25668e+06 3.04070e+02 3.97754e+01 Constr. rmsd 3.24170e-06 Writing checkpoint, step 42274100 at Wed Mar 8 03:12:19 2023 DD step 42274999 vol min/aver 0.316 load imb.: force 8.3% pme mesh/force 1.234 Step Time 42275000 84550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30061e+03 2.39485e+04 1.68410e+04 1.39806e+02 2.90685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33369e+04 -2.15849e+03 -1.49213e+05 5.92281e+02 -1.35979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52907e+04 -8.06884e+04 1.25696e+06 3.04401e+02 3.63661e+01 Constr. rmsd 3.24439e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42279999 vol min/aver 0.299! load imb.: force 8.2% pme mesh/force 1.196 Step Time 42280000 84560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50251e+03 2.42923e+04 1.67892e+04 1.64120e+02 2.84557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35171e+04 -2.02695e+03 -1.48980e+05 5.71133e+02 -1.35360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48441e+04 -8.05154e+04 1.25705e+06 3.01942e+02 1.55983e+02 Constr. rmsd 3.16350e-06 DD step 42284999 vol min/aver 0.324 load imb.: force 7.8% pme mesh/force 1.222 Step Time 42285000 84570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38351e+03 2.40246e+04 1.67613e+04 1.95319e+02 2.86605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36534e+04 -2.61668e+03 -1.47552e+05 5.60177e+02 -1.35031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51987e+04 -7.98320e+04 1.25734e+06 3.03895e+02 1.87658e+02 Constr. rmsd 3.29183e-06 DD step 42289999 vol min/aver 0.311 load imb.: force 8.4% pme mesh/force 1.226 Step Time 42290000 84580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28312e+03 2.40014e+04 1.68117e+04 1.42835e+02 2.93733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36246e+04 -2.38619e+03 -1.48688e+05 5.69811e+02 -1.35952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39770e+04 -8.19755e+04 1.25752e+06 2.97168e+02 -1.52854e+02 Constr. rmsd 3.12508e-06 DD step 42294999 vol min/aver 0.322 load imb.: force 7.3% pme mesh/force 1.186 Step Time 42295000 84590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33395e+03 2.37165e+04 1.66968e+04 1.53849e+02 2.81121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32792e+04 -1.97109e+03 -1.50192e+05 6.23320e+02 -1.37107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43839e+04 -8.27227e+04 1.25752e+06 2.99408e+02 -1.60224e+01 Constr. rmsd 3.34891e-06 DD step 42299999 vol min/aver 0.317 load imb.: force 7.0% pme mesh/force 1.245 Step Time 42300000 84600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40961e+03 2.44014e+04 1.67347e+04 1.69112e+02 2.74543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31863e+04 -2.28471e+03 -1.47770e+05 6.12513e+02 -1.34168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58274e+04 -7.83408e+04 1.25743e+06 3.07355e+02 -2.04343e+02 Constr. rmsd 3.30359e-06 DD step 42304999 vol min/aver 0.323 load imb.: force 5.6% pme mesh/force 1.199 Step Time 42305000 84610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29224e+03 2.36536e+04 1.66263e+04 1.45333e+02 2.85292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31273e+04 -2.75925e+03 -1.48298e+05 6.01996e+02 -1.36012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47995e+04 -8.12128e+04 1.25777e+06 3.01697e+02 2.66083e+02 Constr. rmsd 3.20142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42309999 vol min/aver 0.296! load imb.: force 7.8% pme mesh/force 1.193 Step Time 42310000 84620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22375e+03 2.34160e+04 1.67835e+04 1.78268e+02 2.73516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35750e+04 -1.86687e+03 -1.49339e+05 5.64076e+02 -1.36880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47852e+04 -8.20953e+04 1.25774e+06 3.01618e+02 -3.68691e+01 Constr. rmsd 3.21633e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42314999 vol min/aver 0.297! load imb.: force 7.0% pme mesh/force 1.230 Step Time 42315000 84630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33999e+03 2.36228e+04 1.68825e+04 1.68709e+02 2.74704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34781e+04 -2.70657e+03 -1.47997e+05 5.66936e+02 -1.35854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48009e+04 -8.10527e+04 1.25805e+06 3.01704e+02 -2.36907e+02 Constr. rmsd 3.16410e-06 DD step 42319999 vol min/aver 0.301 load imb.: force 11.3% pme mesh/force 1.244 Step Time 42320000 84640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.10119e+03 2.34679e+04 1.68019e+04 1.75109e+02 2.99449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33639e+04 -2.52811e+03 -1.48830e+05 5.89727e+02 -1.36592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43615e+04 -8.22305e+04 1.25824e+06 2.99286e+02 2.68228e+02 Constr. rmsd 3.15156e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42324999 vol min/aver 0.294! load imb.: force 7.1% pme mesh/force 1.203 Step Time 42325000 84650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30532e+03 2.35949e+04 1.65030e+04 1.38854e+02 2.78763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30857e+04 -2.66767e+03 -1.48923e+05 5.96809e+02 -1.36750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49120e+04 -8.18383e+04 1.25848e+06 3.02316e+02 4.58488e+01 Constr. rmsd 3.21844e-06 DD step 42329999 vol min/aver 0.340 load imb.: force 4.8% pme mesh/force 1.240 Step Time 42330000 84660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15050e+03 2.39757e+04 1.67079e+04 1.95438e+02 2.87230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33638e+04 -2.35750e+03 -1.49169e+05 5.90298e+02 -1.36398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45023e+04 -8.18954e+04 1.25848e+06 3.00061e+02 4.61431e+01 Constr. rmsd 3.06396e-06 DD step 42334999 vol min/aver 0.318 load imb.: force 7.0% pme mesh/force 1.189 Step Time 42335000 84670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46357e+03 2.40309e+04 1.66137e+04 1.69220e+02 2.81680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31076e+04 -2.19756e+03 -1.49654e+05 5.52771e+02 -1.36312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47006e+04 -8.16119e+04 1.25876e+06 3.01152e+02 -5.39190e+01 Constr. rmsd 3.19854e-06 DD step 42339999 vol min/aver 0.314 load imb.: force 6.2% pme mesh/force 1.238 Step Time 42340000 84680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56828e+03 2.37210e+04 1.67288e+04 1.95076e+02 2.94166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31421e+04 -2.08295e+03 -1.49241e+05 5.77159e+02 -1.35734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47722e+04 -8.09618e+04 1.25919e+06 3.01546e+02 2.95270e+02 Constr. rmsd 3.15461e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42344999 vol min/aver 0.312! load imb.: force 6.9% pme mesh/force 1.248 Step Time 42345000 84690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51472e+03 2.40694e+04 1.66676e+04 1.53360e+02 2.84061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30505e+04 -2.09121e+03 -1.49579e+05 5.59422e+02 -1.35916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46755e+04 -8.12405e+04 1.25879e+06 3.01014e+02 -1.12098e+02 Constr. rmsd 3.09155e-06 DD step 42349999 vol min/aver 0.306 load imb.: force 5.0% pme mesh/force 1.250 Step Time 42350000 84700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33368e+03 2.38785e+04 1.69236e+04 1.50551e+02 2.81558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32091e+04 -1.86546e+03 -1.48770e+05 5.75396e+02 -1.35167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49083e+04 -8.02592e+04 1.25911e+06 3.02296e+02 1.96765e+01 Constr. rmsd 3.23801e-06 DD step 42354999 vol min/aver 0.377 load imb.: force 9.5% pme mesh/force 1.235 Step Time 42355000 84710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18512e+03 2.39612e+04 1.68299e+04 1.64409e+02 2.87271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28790e+04 -2.31565e+03 -1.49438e+05 5.23288e+02 -1.36096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45407e+04 -8.15557e+04 1.25923e+06 3.00272e+02 1.44153e+02 Constr. rmsd 3.00766e-06 DD step 42359999 vol min/aver 0.318 load imb.: force 6.3% pme mesh/force 1.256 Step Time 42360000 84720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27713e+03 2.39169e+04 1.69150e+04 1.38625e+02 2.77670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33870e+04 -2.09938e+03 -1.48815e+05 5.60245e+02 -1.35717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53300e+04 -8.03870e+04 1.25948e+06 3.04617e+02 1.65926e+02 Constr. rmsd 3.23030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42364999 vol min/aver 0.291! load imb.: force 22.3% pme mesh/force 1.191 Step Time 42365000 84730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23183e+03 2.36125e+04 1.68523e+04 1.46370e+02 2.97931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33594e+04 -2.79207e+03 -1.48176e+05 5.58143e+02 -1.35947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47156e+04 -8.12317e+04 1.25941e+06 3.01235e+02 -2.03382e+00 Constr. rmsd 3.26457e-06 DD step 42369999 vol min/aver 0.323 load imb.: force 7.2% pme mesh/force 1.247 Step Time 42370000 84740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25712e+03 2.39300e+04 1.69524e+04 1.19815e+02 2.91805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31921e+04 -2.82233e+03 -1.48158e+05 5.92875e+02 -1.35402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49969e+04 -8.04053e+04 1.25985e+06 3.02783e+02 2.24150e+01 Constr. rmsd 3.16009e-06 DD step 42374999 vol min/aver 0.342 load imb.: force 6.2% pme mesh/force 1.240 Step Time 42375000 84750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25066e+03 2.40135e+04 1.68843e+04 1.46164e+02 2.95183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32509e+04 -1.78592e+03 -1.49599e+05 5.63898e+02 -1.35825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63985e+04 -7.94267e+04 1.26011e+06 3.10500e+02 4.34709e+02 Constr. rmsd 3.22687e-06 DD step 42379999 vol min/aver 0.333 load imb.: force 6.7% pme mesh/force 1.265 Step Time 42380000 84760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46137e+03 2.39856e+04 1.69607e+04 1.41470e+02 2.86583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34378e+04 -1.85570e+03 -1.48920e+05 5.45718e+02 -1.35253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42699e+04 -8.09829e+04 1.26020e+06 2.98781e+02 -1.76593e+02 Constr. rmsd 3.10426e-06 DD step 42384999 vol min/aver 0.319 load imb.: force 7.0% pme mesh/force 1.181 Step Time 42385000 84770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36438e+03 2.42772e+04 1.67238e+04 1.98868e+02 2.77224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36068e+04 -2.30093e+03 -1.48179e+05 5.52863e+02 -1.35198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50952e+04 -8.01024e+04 1.26019e+06 3.03325e+02 2.62734e+02 Constr. rmsd 3.09843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42389999 vol min/aver 0.302! load imb.: force 5.7% pme mesh/force 1.247 Step Time 42390000 84780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36630e+03 2.40464e+04 1.69201e+04 1.39195e+02 2.85480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34186e+04 -2.01345e+03 -1.49468e+05 5.57837e+02 -1.36015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52727e+04 -8.07427e+04 1.26030e+06 3.04302e+02 1.04943e+02 Constr. rmsd 3.15416e-06 DD step 42394999 vol min/aver 0.321 load imb.: force 5.3% pme mesh/force 1.220 Step Time 42395000 84790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39415e+03 2.37969e+04 1.68928e+04 1.63513e+02 2.83305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31839e+04 -2.72227e+03 -1.47783e+05 6.01101e+02 -1.35008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50205e+04 -7.99870e+04 1.26062e+06 3.02914e+02 -3.44560e+02 Constr. rmsd 3.14421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42399999 vol min/aver 0.294! load imb.: force 5.5% pme mesh/force 1.193 Step Time 42400000 84800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45230e+03 2.40601e+04 1.69169e+04 1.98199e+02 2.87915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36016e+04 -2.21224e+03 -1.48349e+05 5.74405e+02 -1.35082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59034e+04 -7.91786e+04 1.26078e+06 3.07774e+02 1.29515e+02 Constr. rmsd 3.11075e-06 DD step 42404999 vol min/aver 0.323 load imb.: force 6.6% pme mesh/force 1.205 Step Time 42405000 84810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25782e+03 2.40823e+04 1.66481e+04 1.41622e+02 2.75828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33003e+04 -2.46322e+03 -1.48523e+05 5.90640e+02 -1.35808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48495e+04 -8.09587e+04 1.26083e+06 3.01972e+02 -6.37964e+02 Constr. rmsd 3.24887e-06 DD step 42409999 vol min/aver 0.315 load imb.: force 4.8% pme mesh/force 1.214 Step Time 42410000 84820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53700e+03 2.38957e+04 1.67104e+04 1.51351e+02 2.81413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36348e+04 -1.99703e+03 -1.48575e+05 6.11313e+02 -1.35487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45625e+04 -8.09240e+04 1.26120e+06 3.00392e+02 2.33480e+02 Constr. rmsd 3.25400e-06 DD step 42414999 vol min/aver 0.330 load imb.: force 6.4% pme mesh/force 1.185 Step Time 42415000 84830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26354e+03 2.39065e+04 1.68684e+04 1.64999e+02 2.80653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38163e+04 -2.27538e+03 -1.48976e+05 5.40513e+02 -1.36517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49811e+04 -8.15362e+04 1.26116e+06 3.02696e+02 -4.39391e+02 Constr. rmsd 3.29233e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42419999 vol min/aver 0.310! load imb.: force 6.7% pme mesh/force 1.131 Step Time 42420000 84840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25401e+03 2.38922e+04 1.69977e+04 1.96773e+02 2.87381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36817e+04 -2.26689e+03 -1.48629e+05 6.00678e+02 -1.35762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42823e+04 -8.14798e+04 1.26130e+06 2.98849e+02 -1.23531e+02 Constr. rmsd 3.32567e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42424999 vol min/aver 0.297! load imb.: force 8.3% pme mesh/force 1.226 Step Time 42425000 84850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20244e+03 2.38462e+04 1.68712e+04 1.54283e+02 2.88585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34331e+04 -2.21554e+03 -1.49377e+05 5.49867e+02 -1.36516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53741e+04 -8.11419e+04 1.26157e+06 3.04860e+02 6.66534e+02 Constr. rmsd 3.11386e-06 DD step 42429999 vol min/aver 0.329 load imb.: force 6.1% pme mesh/force 1.224 Step Time 42430000 84860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54000e+03 2.38131e+04 1.68480e+04 1.61803e+02 2.85212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36588e+04 -2.98631e+03 -1.48007e+05 5.64527e+02 -1.35873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52988e+04 -8.05738e+04 1.26155e+06 3.04445e+02 -4.02167e+02 Constr. rmsd 3.22582e-06 DD step 42434999 vol min/aver 0.316 load imb.: force 11.4% pme mesh/force 1.235 Step Time 42435000 84870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29460e+03 2.40086e+04 1.69099e+04 1.65266e+02 2.83664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36841e+04 -2.17840e+03 -1.47892e+05 5.93512e+02 -1.34946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51064e+04 -7.98400e+04 1.26163e+06 3.03386e+02 2.95211e+02 Constr. rmsd 3.23584e-06 DD step 42439999 vol min/aver 0.304 load imb.: force 6.6% pme mesh/force 1.198 Step Time 42440000 84880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39103e+03 2.35931e+04 1.69246e+04 1.94600e+02 2.80010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33261e+04 -2.30247e+03 -1.48605e+05 5.85378e+02 -1.35745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44837e+04 -8.12613e+04 1.26172e+06 2.99958e+02 -3.65010e+01 Constr. rmsd 3.09803e-06 DD step 42444999 vol min/aver 0.305 load imb.: force 6.3% pme mesh/force 1.228 Step Time 42445000 84890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39095e+03 2.41400e+04 1.68916e+04 1.76808e+02 2.71265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36930e+04 -2.57871e+03 -1.48008e+05 5.35258e+02 -1.35432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54472e+04 -7.99852e+04 1.26211e+06 3.05263e+02 -3.06367e+02 Constr. rmsd 3.21584e-06 DD step 42449999 vol min/aver 0.298 load imb.: force 6.2% pme mesh/force 1.208 Step Time 42450000 84900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45688e+03 2.38203e+04 1.69252e+04 1.52863e+02 2.81334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35034e+04 -2.02011e+03 -1.49421e+05 5.46482e+02 -1.36229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51423e+04 -8.10869e+04 1.26219e+06 3.03584e+02 -8.93209e+01 Constr. rmsd 3.13135e-06 DD step 42454999 vol min/aver 0.314 load imb.: force 7.3% pme mesh/force 1.233 Step Time 42455000 84910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50378e+03 2.38427e+04 1.69760e+04 1.65504e+02 2.78678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36919e+04 -2.58431e+03 -1.48230e+05 5.95463e+02 -1.35636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50704e+04 -8.05659e+04 1.26229e+06 3.03188e+02 -1.80656e+02 Constr. rmsd 3.21028e-06 DD step 42459999 vol min/aver 0.319 load imb.: force 8.2% pme mesh/force 1.199 Step Time 42460000 84920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35752e+03 2.35702e+04 1.67812e+04 1.59386e+02 2.75338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34003e+04 -2.39392e+03 -1.48577e+05 5.96854e+02 -1.36153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49444e+04 -8.12086e+04 1.26235e+06 3.02494e+02 -2.64092e+02 Constr. rmsd 3.16069e-06 DD step 42464999 vol min/aver 0.318 load imb.: force 6.7% pme mesh/force 1.198 Step Time 42465000 84930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34121e+03 2.41093e+04 1.68982e+04 1.82136e+02 2.84415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32918e+04 -1.83726e+03 -1.49081e+05 5.91332e+02 -1.35244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59410e+04 -7.93030e+04 1.26265e+06 3.07981e+02 1.55912e+02 Constr. rmsd 3.26676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42469999 vol min/aver 0.324! load imb.: force 6.3% pme mesh/force 1.178 Step Time 42470000 84940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59164e+03 2.36608e+04 1.69064e+04 1.96680e+02 2.78662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31871e+04 -2.25499e+03 -1.48757e+05 5.73995e+02 -1.35483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50002e+04 -8.04825e+04 1.26292e+06 3.02801e+02 -5.96126e+01 Constr. rmsd 3.29731e-06 DD step 42474999 vol min/aver 0.312 load imb.: force 8.6% pme mesh/force 1.204 Step Time 42475000 84950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31428e+03 2.40694e+04 1.69729e+04 1.76282e+02 2.81342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33487e+04 -2.70576e+03 -1.48100e+05 6.12313e+02 -1.35196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53584e+04 -7.98378e+04 1.26315e+06 3.04774e+02 -2.94808e+02 Constr. rmsd 3.08979e-06 DD step 42479999 vol min/aver 0.346 load imb.: force 6.1% pme mesh/force 1.225 Step Time 42480000 84960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43915e+03 2.41298e+04 1.67996e+04 1.26751e+02 2.87124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32419e+04 -2.43398e+03 -1.48317e+05 6.04261e+02 -1.35022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54348e+04 -7.95875e+04 1.26312e+06 3.05194e+02 -3.29729e+02 Constr. rmsd 3.10894e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42484999 vol min/aver 0.304! load imb.: force 8.9% pme mesh/force 1.193 Step Time 42485000 84970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44051e+03 2.39064e+04 1.68470e+04 1.87250e+02 2.74832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32812e+04 -2.35896e+03 -1.48123e+05 5.86489e+02 -1.35047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54957e+04 -7.95513e+04 1.26327e+06 3.05530e+02 -5.34426e+02 Constr. rmsd 3.37134e-06 DD step 42489999 vol min/aver 0.327 load imb.: force 10.1% pme mesh/force 1.149 Step Time 42490000 84980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36379e+03 2.36056e+04 1.68117e+04 1.34659e+02 2.75990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34247e+04 -2.25714e+03 -1.48635e+05 5.82278e+02 -1.36059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50251e+04 -8.10335e+04 1.26356e+06 3.02939e+02 -2.21944e+02 Constr. rmsd 3.18782e-06 DD step 42494999 vol min/aver 0.353 load imb.: force 5.7% pme mesh/force 1.231 Step Time 42495000 84990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37931e+03 2.38505e+04 1.66783e+04 1.67362e+02 2.78904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33118e+04 -2.71548e+03 -1.48603e+05 5.79417e+02 -1.36186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45084e+04 -8.16778e+04 1.26385e+06 3.00094e+02 2.55346e+02 Constr. rmsd 3.13300e-06 DD step 42499999 vol min/aver 0.348 load imb.: force 7.2% pme mesh/force 1.206 Step Time 42500000 85000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32585e+03 2.41699e+04 1.67291e+04 1.64869e+02 2.72356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32778e+04 -2.50457e+03 -1.48481e+05 5.35556e+02 -1.35614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52444e+04 -8.03699e+04 1.26397e+06 3.04146e+02 -9.15933e+01 Constr. rmsd 3.09997e-06 DD step 42504999 vol min/aver 0.344 load imb.: force 7.6% pme mesh/force 1.178 Step Time 42505000 85010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39610e+03 2.38931e+04 1.68835e+04 1.72601e+02 2.83529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31577e+04 -1.95610e+03 -1.49153e+05 5.80300e+02 -1.35506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51179e+04 -8.03880e+04 1.26411e+06 3.03450e+02 9.53780e+01 Constr. rmsd 3.15348e-06 DD step 42509999 vol min/aver 0.337 load imb.: force 4.8% pme mesh/force 1.205 Step Time 42510000 85020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32754e+03 2.40069e+04 1.68137e+04 1.66504e+02 2.78511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35545e+04 -1.94649e+03 -1.49101e+05 5.94763e+02 -1.35908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50836e+04 -8.08241e+04 1.26425e+06 3.03261e+02 4.49682e+02 Constr. rmsd 3.09529e-06 DD step 42514999 vol min/aver 0.335 load imb.: force 4.8% pme mesh/force 1.193 Step Time 42515000 85030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48970e+03 2.39828e+04 1.65991e+04 1.49751e+02 2.76084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34015e+04 -2.77544e+03 -1.47386e+05 6.13284e+02 -1.34967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51555e+04 -7.98116e+04 1.26421e+06 3.03657e+02 -3.68038e+02 Constr. rmsd 3.25208e-06 DD step 42519999 vol min/aver 0.370 load imb.: force 5.0% pme mesh/force 1.222 Step Time 42520000 85040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42033e+03 2.37456e+04 1.66179e+04 1.93904e+02 2.77371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34674e+04 -2.94514e+03 -1.47468e+05 6.38751e+02 -1.35491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49918e+04 -8.04988e+04 1.26428e+06 3.02755e+02 -1.76258e+02 Constr. rmsd 3.37520e-06 DD step 42524999 vol min/aver 0.377 load imb.: force 5.8% pme mesh/force 1.237 Step Time 42525000 85050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37014e+03 2.41547e+04 1.66403e+04 2.03203e+02 2.75326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32244e+04 -2.35410e+03 -1.48335e+05 5.96530e+02 -1.35196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51715e+04 -8.00241e+04 1.26449e+06 3.03745e+02 -3.48437e+01 Constr. rmsd 3.36464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42529999 vol min/aver 0.307! load imb.: force 6.5% pme mesh/force 1.209 Step Time 42530000 85060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30401e+03 2.37882e+04 1.68463e+04 1.77659e+02 2.83288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30320e+04 -2.17469e+03 -1.49577e+05 5.74393e+02 -1.36260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50644e+04 -8.11955e+04 1.26489e+06 3.03155e+02 -1.17844e+02 Constr. rmsd 3.12890e-06 DD step 42534999 vol min/aver 0.326 load imb.: force 7.6% pme mesh/force 1.153 Step Time 42535000 85070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50623e+03 2.40660e+04 1.68960e+04 1.75718e+02 2.81770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31977e+04 -2.20662e+03 -1.48394e+05 6.32247e+02 -1.34704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49376e+04 -7.97665e+04 1.26465e+06 3.02457e+02 -2.64985e+02 Constr. rmsd 3.03899e-06 DD step 42539999 vol min/aver 0.329 load imb.: force 7.5% pme mesh/force 1.218 Step Time 42540000 85080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38074e+03 2.40266e+04 1.68829e+04 1.84862e+02 2.88435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32224e+04 -2.24392e+03 -1.48750e+05 5.73549e+02 -1.35283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50813e+04 -8.02022e+04 1.26529e+06 3.03248e+02 3.14044e+02 Constr. rmsd 3.20211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42544999 vol min/aver 0.317! load imb.: force 6.7% pme mesh/force 1.198 Step Time 42545000 85090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11272e+03 2.39615e+04 1.67239e+04 1.71256e+02 2.79086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31578e+04 -1.86336e+03 -1.49847e+05 5.57323e+02 -1.36550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45729e+04 -8.19776e+04 1.26532e+06 3.00449e+02 6.75718e+01 Constr. rmsd 3.14847e-06 DD step 42549999 vol min/aver 0.346 load imb.: force 6.5% pme mesh/force 1.189 Step Time 42550000 85100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30521e+03 2.36941e+04 1.67817e+04 1.76169e+02 2.87388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32143e+04 -2.35805e+03 -1.48977e+05 5.92242e+02 -1.36126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54999e+04 -8.06265e+04 1.26542e+06 3.05553e+02 -2.77251e+02 Constr. rmsd 3.20628e-06 DD step 42554999 vol min/aver 0.341 load imb.: force 4.4% pme mesh/force 1.197 Step Time 42555000 85110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46371e+03 2.37409e+04 1.68105e+04 1.50608e+02 2.82862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27329e+04 -2.13064e+03 -1.49363e+05 5.34217e+02 -1.35698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51177e+04 -8.05800e+04 1.26577e+06 3.03448e+02 5.29501e+02 Constr. rmsd 3.13502e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42559999 vol min/aver 0.340! load imb.: force 32.2% pme mesh/force 1.029 Step Time 42560000 85120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42412e+03 2.41216e+04 1.67653e+04 2.26626e+02 2.80348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31166e+04 -2.52357e+03 -1.48319e+05 5.45018e+02 -1.35073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50256e+04 -8.00471e+04 1.26571e+06 3.02941e+02 8.37182e+01 Constr. rmsd 3.03225e-06 DD step 42564999 vol min/aver 0.349 load imb.: force 6.1% pme mesh/force 1.205 Step Time 42565000 85130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33371e+03 2.37596e+04 1.66290e+04 1.43069e+02 2.81838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31170e+04 -2.81990e+03 -1.48490e+05 5.96094e+02 -1.36147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48606e+04 -8.12862e+04 1.26591e+06 3.02033e+02 -6.07863e+02 Constr. rmsd 3.08561e-06 DD step 42569999 vol min/aver 0.338 load imb.: force 8.3% pme mesh/force 1.197 Step Time 42570000 85140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27666e+03 2.44791e+04 1.70482e+04 1.33848e+02 2.72407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31755e+04 -2.02344e+03 -1.48788e+05 5.88463e+02 -1.34737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51355e+04 -7.96014e+04 1.26605e+06 3.03546e+02 2.17827e+02 Constr. rmsd 3.20091e-06 DD step 42574999 vol min/aver 0.335 load imb.: force 6.4% pme mesh/force 1.172 Step Time 42575000 85150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25426e+03 2.38852e+04 1.67585e+04 1.73637e+02 2.77431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32681e+04 -2.29805e+03 -1.48180e+05 6.17055e+02 -1.35283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50262e+04 -8.02567e+04 1.26610e+06 3.02945e+02 -3.01393e+02 Constr. rmsd 3.20473e-06 DD step 42579999 vol min/aver 0.323 load imb.: force 9.5% pme mesh/force 1.206 Step Time 42580000 85160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33965e+03 2.40038e+04 1.68099e+04 1.47373e+02 2.75716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32903e+04 -2.06226e+03 -1.49215e+05 5.79475e+02 -1.35931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49237e+04 -8.10070e+04 1.26646e+06 3.02380e+02 -3.83971e+02 Constr. rmsd 3.06150e-06 DD step 42584999 vol min/aver 0.359 load imb.: force 27.2% pme mesh/force 1.055 Step Time 42585000 85170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44353e+03 2.39388e+04 1.69589e+04 1.81308e+02 2.79982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35189e+04 -1.93172e+03 -1.48918e+05 5.51987e+02 -1.35494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50295e+04 -8.04643e+04 1.26652e+06 3.02963e+02 1.22936e+02 Constr. rmsd 3.18730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42589999 vol min/aver 0.289! load imb.: force 21.0% pme mesh/force 1.100 Step Time 42590000 85180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24425e+03 2.39361e+04 1.67356e+04 1.80560e+02 2.79775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34419e+04 -2.02484e+03 -1.48941e+05 5.75750e+02 -1.35938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47467e+04 -8.11911e+04 1.26645e+06 3.01406e+02 2.54727e+02 Constr. rmsd 3.11473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42594999 vol min/aver 0.336! load imb.: force 12.3% pme mesh/force 1.157 Step Time 42595000 85190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54700e+03 2.37710e+04 1.65082e+04 1.90267e+02 2.95940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34680e+04 -2.44253e+03 -1.48341e+05 5.97993e+02 -1.35677e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48611e+04 -8.08162e+04 1.26695e+06 3.02036e+02 9.59371e+01 Constr. rmsd 3.08102e-06 DD step 42599999 vol min/aver 0.335 load imb.: force 12.5% pme mesh/force 1.099 Step Time 42600000 85200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36182e+03 2.39213e+04 1.66169e+04 1.94123e+02 2.89435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34481e+04 -2.12060e+03 -1.48975e+05 5.85317e+02 -1.35970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46886e+04 -8.12811e+04 1.26705e+06 3.01086e+02 2.96364e+02 Constr. rmsd 3.25879e-06 DD step 42604999 vol min/aver 0.391 load imb.: force 5.2% pme mesh/force 1.217 Step Time 42605000 85210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45079e+03 2.40853e+04 1.68622e+04 1.77607e+02 2.80396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35461e+04 -3.38663e+03 -1.47787e+05 5.34681e+02 -1.35805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50368e+04 -8.07681e+04 1.26736e+06 3.03003e+02 -1.65849e+01 Constr. rmsd 3.16321e-06 DD step 42609999 vol min/aver 0.366 load imb.: force 8.0% pme mesh/force 1.213 Step Time 42610000 85220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53654e+03 2.37536e+04 1.68860e+04 1.83756e+02 2.82111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33260e+04 -2.48175e+03 -1.48276e+05 5.80165e+02 -1.35322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49696e+04 -8.03527e+04 1.26740e+06 3.02633e+02 3.24044e+02 Constr. rmsd 3.14056e-06 DD step 42614999 vol min/aver 0.432 load imb.: force 8.0% pme mesh/force 1.221 Step Time 42615000 85230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27321e+03 2.42110e+04 1.69549e+04 1.95440e+02 2.89901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35441e+04 -2.14265e+03 -1.48330e+05 5.88612e+02 -1.34894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47308e+04 -8.01636e+04 1.26740e+06 3.01318e+02 4.68857e+01 Constr. rmsd 3.19609e-06 DD step 42619999 vol min/aver 0.323 load imb.: force 6.5% pme mesh/force 1.167 Step Time 42620000 85240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27432e+03 2.41438e+04 1.68499e+04 1.54590e+02 2.86492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30536e+04 -1.55749e+03 -1.49674e+05 5.95865e+02 -1.35402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49162e+04 -8.04857e+04 1.26744e+06 3.02339e+02 2.31072e+02 Constr. rmsd 3.17403e-06 DD step 42624999 vol min/aver 0.344 load imb.: force 7.9% pme mesh/force 1.164 Step Time 42625000 85250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34453e+03 2.33264e+04 1.64865e+04 1.09102e+02 2.81750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28700e+04 -2.39998e+03 -1.49682e+05 5.82818e+02 -1.37285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55836e+04 -8.17017e+04 1.26788e+06 3.06014e+02 -3.08700e+01 Constr. rmsd 3.15833e-06 DD step 42629999 vol min/aver 0.374 load imb.: force 14.6% pme mesh/force 1.051 Step Time 42630000 85260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32191e+03 2.40382e+04 1.69320e+04 1.87855e+02 2.80707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29982e+04 -2.48586e+03 -1.48797e+05 6.15334e+02 -1.35379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44779e+04 -8.09008e+04 1.26769e+06 2.99926e+02 -3.92302e+02 Constr. rmsd 3.17916e-06 DD step 42634999 vol min/aver 0.338 load imb.: force 19.1% pme mesh/force 1.035 Step Time 42635000 85270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37727e+03 2.42053e+04 1.67149e+04 1.84995e+02 2.82336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32661e+04 -2.32654e+03 -1.49087e+05 5.99676e+02 -1.35774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49014e+04 -8.08730e+04 1.26797e+06 3.02257e+02 1.49673e+02 Constr. rmsd 3.38937e-06 DD step 42639999 vol min/aver 0.466 load imb.: force 8.5% pme mesh/force 1.241 Step Time 42640000 85280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35469e+03 2.42407e+04 1.67556e+04 1.74798e+02 2.80781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30937e+04 -1.90889e+03 -1.49062e+05 5.79865e+02 -1.35151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54261e+04 -7.97253e+04 1.26831e+06 3.05146e+02 9.35976e+01 Constr. rmsd 3.20359e-06 DD step 42644999 vol min/aver 0.344 load imb.: force 6.6% pme mesh/force 1.216 Step Time 42645000 85290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28658e+03 2.42856e+04 1.68146e+04 1.71489e+02 2.82357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29549e+04 -1.38753e+03 -1.49763e+05 5.74026e+02 -1.35149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49646e+04 -8.01846e+04 1.26822e+06 3.02606e+02 3.82079e+02 Constr. rmsd 3.23505e-06 DD step 42649999 vol min/aver 0.359 load imb.: force 5.9% pme mesh/force 1.254 Step Time 42650000 85300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36031e+03 2.37801e+04 1.66881e+04 1.47711e+02 2.93013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29222e+04 -2.13567e+03 -1.49600e+05 6.10188e+02 -1.36142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47716e+04 -8.13701e+04 1.26832e+06 3.01543e+02 2.05318e+02 Constr. rmsd 3.14305e-06 DD step 42654999 vol min/aver 0.324 load imb.: force 22.6% pme mesh/force 0.994 Step Time 42655000 85310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28767e+03 2.41142e+04 1.66925e+04 1.85142e+02 2.82461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32368e+04 -2.46190e+03 -1.48700e+05 6.43101e+02 -1.35652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47599e+04 -8.08916e+04 1.26859e+06 3.01479e+02 3.01892e+02 Constr. rmsd 3.19040e-06 DD step 42659999 vol min/aver 0.319 load imb.: force 21.8% pme mesh/force 1.143 Step Time 42660000 85320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42408e+03 2.40958e+04 1.69698e+04 1.40603e+02 2.75336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37209e+04 -2.22037e+03 -1.48394e+05 5.76247e+02 -1.35375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42982e+04 -8.10772e+04 1.26882e+06 2.98937e+02 -2.83981e+02 Constr. rmsd 3.02157e-06 DD step 42664999 vol min/aver 0.312 load imb.: force 12.0% pme mesh/force 1.214 Step Time 42665000 85330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46216e+03 2.39731e+04 1.67486e+04 1.82544e+02 2.77952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34522e+04 -2.83447e+03 -1.47847e+05 5.72846e+02 -1.35415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47326e+04 -8.06822e+04 1.26888e+06 3.01328e+02 -4.33211e+02 Constr. rmsd 3.24024e-06 DD step 42669999 vol min/aver 0.410 load imb.: force 8.4% pme mesh/force 1.194 Step Time 42670000 85340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24776e+03 2.36736e+04 1.67694e+04 1.77072e+02 2.85634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33939e+04 -2.14797e+03 -1.48601e+05 5.92712e+02 -1.35826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53060e+04 -8.05200e+04 1.26883e+06 3.04485e+02 -4.06082e+02 Constr. rmsd 3.21795e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 42674999 vol min/aver 0.367! load imb.: force 7.0% pme mesh/force 1.171 Step Time 42675000 85350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45941e+03 2.42885e+04 1.67225e+04 1.70775e+02 2.77967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34087e+04 -1.91101e+03 -1.48762e+05 6.16188e+02 -1.35045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56755e+04 -7.93692e+04 1.26930e+06 3.06519e+02 1.22430e+02 Constr. rmsd 3.35267e-06 DD step 42679999 vol min/aver 0.324 load imb.: force 7.7% pme mesh/force 1.179 Step Time 42680000 85360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50895e+03 2.40226e+04 1.67384e+04 1.61342e+02 2.83763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32721e+04 -2.63955e+03 -1.48122e+05 5.76165e+02 -1.35189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58208e+04 -7.93679e+04 1.26957e+06 3.07319e+02 -6.66646e+01 Constr. rmsd 3.19158e-06 DD step 42684999 vol min/aver 0.364 load imb.: force 5.9% pme mesh/force 1.185 Step Time 42685000 85370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43949e+03 2.34959e+04 1.67327e+04 1.58117e+02 2.82877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30873e+04 -2.76113e+03 -1.48219e+05 5.65705e+02 -1.35847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54039e+04 -8.04429e+04 1.26959e+06 3.05024e+02 5.24192e+01 Constr. rmsd 3.20290e-06 DD step 42689999 vol min/aver 0.324 load imb.: force 6.4% pme mesh/force 1.194 Step Time 42690000 85380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36245e+03 2.40141e+04 1.66731e+04 1.81186e+02 2.85078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31248e+04 -2.29182e+03 -1.48446e+05 5.78506e+02 -1.35202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54015e+04 -7.98008e+04 1.26961e+06 3.05011e+02 1.57971e+02 Constr. rmsd 3.19269e-06 DD step 42694999 vol min/aver 0.368 load imb.: force 7.1% pme mesh/force 1.218 Step Time 42695000 85390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45404e+03 2.43380e+04 1.66780e+04 1.62170e+02 2.77695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30953e+04 -2.49440e+03 -1.47750e+05 6.13401e+02 -1.34317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52358e+04 -7.90816e+04 1.26962e+06 3.04099e+02 -1.01754e+02 Constr. rmsd 3.24487e-06 DD step 42699999 vol min/aver 0.343 load imb.: force 7.9% pme mesh/force 1.240 Step Time 42700000 85400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55850e+03 2.37809e+04 1.67629e+04 1.89541e+02 2.80758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31475e+04 -2.06756e+03 -1.48394e+05 5.98331e+02 -1.34911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49594e+04 -7.99520e+04 1.26996e+06 3.02577e+02 -1.86357e+02 Constr. rmsd 3.22334e-06 DD step 42704999 vol min/aver 0.341 load imb.: force 6.3% pme mesh/force 1.218 Step Time 42705000 85410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57940e+03 2.43184e+04 1.68837e+04 1.44661e+02 2.88226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33798e+04 -1.99416e+03 -1.48173e+05 6.06146e+02 -1.34132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50690e+04 -7.90632e+04 1.27002e+06 3.03180e+02 1.93737e+02 Constr. rmsd 3.16239e-06 DD step 42709999 vol min/aver 0.341 load imb.: force 9.2% pme mesh/force 1.203 Step Time 42710000 85420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34982e+03 2.38969e+04 1.69713e+04 1.67127e+02 2.77295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33458e+04 -2.53940e+03 -1.47993e+05 5.67917e+02 -1.35152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51792e+04 -7.99728e+04 1.27000e+06 3.03787e+02 -4.81541e+02 Constr. rmsd 3.27515e-06 DD step 42714999 vol min/aver 0.296 load imb.: force 7.8% pme mesh/force 1.174 Step Time 42715000 85430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45983e+03 2.42158e+04 1.69564e+04 2.00499e+02 2.82294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38856e+04 -1.80927e+03 -1.48067e+05 6.03348e+02 -1.34503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54606e+04 -7.90428e+04 1.27037e+06 3.05336e+02 -4.21253e+02 Constr. rmsd 3.17898e-06 DD step 42719999 vol min/aver 0.337 load imb.: force 6.0% pme mesh/force 1.231 Step Time 42720000 85440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13503e+03 2.40246e+04 1.69484e+04 1.80691e+02 2.87417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38789e+04 -3.04056e+03 -1.47330e+05 6.02159e+02 -1.35484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60360e+04 -7.94481e+04 1.27053e+06 3.08504e+02 -1.42772e+02 Constr. rmsd 3.16965e-06 DD step 42724999 vol min/aver 0.375 load imb.: force 11.2% pme mesh/force 1.187 Step Time 42725000 85450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39679e+03 2.42496e+04 1.68836e+04 1.34913e+02 2.73111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33874e+04 -2.71587e+03 -1.47627e+05 5.50474e+02 -1.34784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45193e+04 -8.02643e+04 1.27063e+06 3.00154e+02 -4.07372e+02 Constr. rmsd 3.22521e-06 DD step 42729999 vol min/aver 0.359 load imb.: force 6.1% pme mesh/force 1.199 Step Time 42730000 85460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33167e+03 2.39245e+04 1.69455e+04 1.72904e+02 2.85114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35341e+04 -2.60547e+03 -1.47454e+05 6.00837e+02 -1.34767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54028e+04 -7.93642e+04 1.27086e+06 3.05018e+02 9.20201e+01 Constr. rmsd 3.19045e-06 DD step 42734999 vol min/aver 0.338 load imb.: force 4.8% pme mesh/force 1.228 Step Time 42735000 85470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28342e+03 2.40646e+04 1.69217e+04 1.84613e+02 2.88990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36542e+04 -2.14594e+03 -1.48497e+05 5.81515e+02 -1.35371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55580e+04 -7.98131e+04 1.27121e+06 3.05873e+02 9.71350e+01 Constr. rmsd 3.31631e-06 DD step 42739999 vol min/aver 0.376 load imb.: force 5.9% pme mesh/force 1.193 Step Time 42740000 85480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51529e+03 2.38068e+04 1.68060e+04 1.64770e+02 2.89382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34856e+04 -2.17742e+03 -1.48172e+05 5.81516e+02 -1.35066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50657e+04 -8.00007e+04 1.27121e+06 3.03162e+02 3.71214e+00 Constr. rmsd 3.14618e-06 DD step 42744999 vol min/aver 0.334 load imb.: force 11.1% pme mesh/force 1.205 Step Time 42745000 85490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32354e+03 2.44354e+04 1.69872e+04 1.65274e+02 2.86581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34651e+04 -2.51147e+03 -1.48642e+05 5.54871e+02 -1.35286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53268e+04 -7.99592e+04 1.27152e+06 3.04600e+02 -1.69385e+02 Constr. rmsd 3.15406e-06 DD step 42749999 vol min/aver 0.329 load imb.: force 5.7% pme mesh/force 1.262 Step Time 42750000 85500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30710e+03 2.40122e+04 1.68046e+04 1.94279e+02 2.89782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34763e+04 -1.59061e+03 -1.48560e+05 5.67282e+02 -1.34844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48914e+04 -7.99521e+04 1.27157e+06 3.02203e+02 1.76799e+02 Constr. rmsd 3.12366e-06 DD step 42754999 vol min/aver 0.388 load imb.: force 6.6% pme mesh/force 1.222 Step Time 42755000 85510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18907e+03 2.38064e+04 1.70496e+04 1.68065e+02 2.76818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38489e+04 -2.01603e+03 -1.49034e+05 5.57520e+02 -1.36360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48265e+04 -8.15331e+04 1.27184e+06 3.01845e+02 2.09281e+01 Constr. rmsd 3.25702e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42759999 vol min/aver 0.327! load imb.: force 7.5% pme mesh/force 1.223 Step Time 42760000 85520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34135e+03 2.45225e+04 1.68739e+04 1.49614e+02 2.69972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39732e+04 -2.81880e+03 -1.46925e+05 5.51139e+02 -1.34579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44939e+04 -8.00849e+04 1.27163e+06 3.00014e+02 -4.73310e+02 Constr. rmsd 3.52173e-06 DD step 42764999 vol min/aver 0.367 load imb.: force 6.6% pme mesh/force 1.242 Step Time 42765000 85530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61779e+03 2.42370e+04 1.69767e+04 1.59673e+02 2.81997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34080e+04 -2.13176e+03 -1.49005e+05 5.87627e+02 -1.35146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56789e+04 -7.94671e+04 1.27206e+06 3.06538e+02 -9.71767e+01 Constr. rmsd 3.17926e-06 DD step 42769999 vol min/aver 0.332 load imb.: force 7.5% pme mesh/force 1.239 Step Time 42770000 85540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52773e+03 2.39019e+04 1.68538e+04 2.00885e+02 2.85202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36840e+04 -2.31521e+03 -1.48527e+05 5.80735e+02 -1.35609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56042e+04 -8.00048e+04 1.27224e+06 3.06127e+02 2.73126e+02 Constr. rmsd 3.33586e-06 DD step 42774999 vol min/aver 0.330 load imb.: force 5.3% pme mesh/force 1.225 Step Time 42775000 85550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37347e+03 2.44791e+04 1.67000e+04 1.52187e+02 2.77468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36806e+04 -2.94066e+03 -1.47842e+05 6.25004e+02 -1.35359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51055e+04 -8.02537e+04 1.27226e+06 3.03381e+02 -1.50908e+02 Constr. rmsd 3.42285e-06 DD step 42779999 vol min/aver 0.330 load imb.: force 9.0% pme mesh/force 1.238 Step Time 42780000 85560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52765e+03 2.43427e+04 1.67551e+04 1.50998e+02 2.86162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36764e+04 -2.28978e+03 -1.47328e+05 5.88695e+02 -1.34067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43864e+04 -7.96806e+04 1.27248e+06 2.99423e+02 -8.56263e+01 Constr. rmsd 3.14402e-06 DD step 42784999 vol min/aver 0.360 load imb.: force 6.8% pme mesh/force 1.222 Step Time 42785000 85570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53418e+03 2.39958e+04 1.68895e+04 1.71344e+02 2.85289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39853e+04 -2.48270e+03 -1.48124e+05 5.74752e+02 -1.35573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46363e+04 -8.09368e+04 1.27262e+06 3.00798e+02 2.01644e+02 Constr. rmsd 3.15226e-06 DD step 42789999 vol min/aver 0.343 load imb.: force 5.3% pme mesh/force 1.210 Step Time 42790000 85580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40193e+03 2.36607e+04 1.67503e+04 2.13886e+02 2.93690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35817e+04 -2.21615e+03 -1.48822e+05 5.63367e+02 -1.36093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46736e+04 -8.14190e+04 1.27295e+06 3.01004e+02 4.61615e+02 Constr. rmsd 3.10257e-06 DD step 42794999 vol min/aver 0.342 load imb.: force 6.6% pme mesh/force 1.187 Step Time 42795000 85590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38347e+03 2.41164e+04 1.67707e+04 1.68155e+02 2.85331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35786e+04 -1.88331e+03 -1.48940e+05 5.91081e+02 -1.35518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52309e+04 -8.02875e+04 1.27294e+06 3.04072e+02 -1.51143e+02 Constr. rmsd 3.33770e-06 DD step 42799999 vol min/aver 0.354 load imb.: force 8.9% pme mesh/force 1.230 Step Time 42800000 85600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35911e+03 2.44970e+04 1.68463e+04 1.44284e+02 2.79617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34083e+04 -2.05539e+03 -1.48550e+05 5.82631e+02 -1.34788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48245e+04 -7.99636e+04 1.27290e+06 3.01834e+02 -8.71756e+01 Constr. rmsd 3.18257e-06 DD step 42804999 vol min/aver 0.338 load imb.: force 7.0% pme mesh/force 1.230 Step Time 42805000 85610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41152e+03 2.40304e+04 1.67407e+04 1.71639e+02 2.80217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33018e+04 -2.04084e+03 -1.48289e+05 5.62308e+02 -1.34913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49426e+04 -7.99703e+04 1.27313e+06 3.02484e+02 -2.36517e+02 Constr. rmsd 3.10432e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42809999 vol min/aver 0.304! load imb.: force 9.4% pme mesh/force 1.189 Step Time 42810000 85620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33077e+03 2.40942e+04 1.66944e+04 1.61930e+02 2.81496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33038e+04 -2.11924e+03 -1.48216e+05 5.81911e+02 -1.34961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46463e+04 -8.03146e+04 1.27327e+06 3.00853e+02 3.60544e+01 Constr. rmsd 3.14850e-06 DD step 42814999 vol min/aver 0.335 load imb.: force 4.7% pme mesh/force 1.229 Step Time 42815000 85630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28756e+03 2.39392e+04 1.67273e+04 1.46049e+02 2.79065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30277e+04 -2.10167e+03 -1.48821e+05 6.12522e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51370e+04 -8.03103e+04 1.27342e+06 3.03555e+02 5.98167e+01 Constr. rmsd 3.09788e-06 DD step 42819999 vol min/aver 0.331 load imb.: force 6.8% pme mesh/force 1.211 Step Time 42820000 85640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38353e+03 2.46686e+04 1.67864e+04 1.84527e+02 2.87264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32514e+04 -2.57461e+03 -1.47575e+05 5.84989e+02 -1.33920e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51436e+04 -7.87769e+04 1.27371e+06 3.03591e+02 -3.49068e+00 Constr. rmsd 3.30970e-06 DD step 42824999 vol min/aver 0.363 load imb.: force 8.5% pme mesh/force 1.188 Step Time 42825000 85650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30556e+03 2.41367e+04 1.68156e+04 1.74915e+02 2.84681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33057e+04 -2.16772e+03 -1.48957e+05 5.85914e+02 -1.35565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51095e+04 -8.04552e+04 1.27388e+06 3.03403e+02 3.78442e+02 Constr. rmsd 3.19403e-06 DD step 42829999 vol min/aver 0.366 load imb.: force 6.8% pme mesh/force 1.223 Step Time 42830000 85660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38422e+03 2.38615e+04 1.69059e+04 1.34938e+02 2.87991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32578e+04 -2.16400e+03 -1.49724e+05 5.74021e+02 -1.36405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44051e+04 -8.19998e+04 1.27408e+06 2.99525e+02 6.80506e+01 Constr. rmsd 3.04421e-06 DD step 42834999 vol min/aver 0.392 load imb.: force 9.7% pme mesh/force 1.241 Step Time 42835000 85670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45335e+03 2.43673e+04 1.68247e+04 1.44663e+02 2.79445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35435e+04 -2.33227e+03 -1.47702e+05 6.03780e+02 -1.34390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50958e+04 -7.92940e+04 1.27409e+06 3.03328e+02 -1.45865e+02 Constr. rmsd 3.08844e-06 DD step 42839999 vol min/aver 0.327 load imb.: force 6.5% pme mesh/force 1.199 Step Time 42840000 85680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37709e+03 2.42194e+04 1.67566e+04 1.79784e+02 2.84543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37489e+04 -2.18396e+03 -1.48176e+05 5.91370e+02 -1.35139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52473e+04 -7.98916e+04 1.27410e+06 3.04162e+02 -1.29798e+02 Constr. rmsd 3.21708e-06 DD step 42844999 vol min/aver 0.318 load imb.: force 5.5% pme mesh/force 1.242 Step Time 42845000 85690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22358e+03 2.40451e+04 1.68520e+04 1.47836e+02 2.88532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34822e+04 -1.99615e+03 -1.48624e+05 5.97494e+02 -1.35351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44652e+04 -8.08857e+04 1.27426e+06 2.99856e+02 8.00377e+01 Constr. rmsd 2.94966e-06 DD step 42849999 vol min/aver 0.342 load imb.: force 8.7% pme mesh/force 1.196 Step Time 42850000 85700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35260e+03 2.37027e+04 1.68046e+04 1.58627e+02 2.73860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33290e+04 -2.45428e+03 -1.48237e+05 5.67281e+02 -1.35696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51825e+04 -8.05133e+04 1.27460e+06 3.03805e+02 -3.78490e+02 Constr. rmsd 3.25782e-06 DD step 42854999 vol min/aver 0.319 load imb.: force 6.2% pme mesh/force 1.239 Step Time 42855000 85710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26976e+03 2.41667e+04 1.69594e+04 1.60877e+02 2.76403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32351e+04 -2.14732e+03 -1.49124e+05 5.59934e+02 -1.35626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45434e+04 -8.10824e+04 1.27472e+06 3.00287e+02 -3.77196e+02 Constr. rmsd 3.20284e-06 DD step 42859999 vol min/aver 0.341 load imb.: force 4.8% pme mesh/force 1.213 Step Time 42860000 85720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45605e+03 2.43552e+04 1.68009e+04 2.01248e+02 2.76456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36429e+04 -2.64342e+03 -1.47773e+05 5.92427e+02 -1.34889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57242e+04 -7.91648e+04 1.27473e+06 3.06788e+02 -2.97797e+02 Constr. rmsd 3.26241e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 42864999 vol min/aver 0.302! load imb.: force 9.6% pme mesh/force 1.205 Step Time 42865000 85730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35025e+03 2.39045e+04 1.66334e+04 1.48600e+02 2.78475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32498e+04 -2.21689e+03 -1.49323e+05 6.16169e+02 -1.36352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52988e+04 -8.10531e+04 1.27510e+06 3.04446e+02 -2.91071e+01 Constr. rmsd 3.19951e-06 DD step 42869999 vol min/aver 0.335 load imb.: force 5.9% pme mesh/force 1.219 Step Time 42870000 85740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49454e+03 2.35860e+04 1.69090e+04 2.18676e+02 2.93995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30779e+04 -1.99684e+03 -1.49227e+05 5.87824e+02 -1.35566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50138e+04 -8.05518e+04 1.27524e+06 3.02876e+02 4.50601e+02 Constr. rmsd 3.18561e-06 DD step 42874999 vol min/aver 0.344 load imb.: force 6.3% pme mesh/force 1.251 Step Time 42875000 85750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37060e+03 2.41024e+04 1.70202e+04 2.02425e+02 2.87871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34074e+04 -2.32818e+03 -1.47710e+05 5.87651e+02 -1.34284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49539e+04 -7.93297e+04 1.27532e+06 3.02547e+02 9.62467e+01 Constr. rmsd 3.20006e-06 DD step 42879999 vol min/aver 0.331 load imb.: force 6.4% pme mesh/force 1.205 Step Time 42880000 85760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48909e+03 2.38562e+04 1.68842e+04 1.88620e+02 2.80913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30847e+04 -2.34284e+03 -1.48208e+05 5.87312e+02 -1.34821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52862e+04 -7.95353e+04 1.27551e+06 3.04376e+02 6.35326e+01 Constr. rmsd 3.23320e-06 DD step 42884999 vol min/aver 0.339 load imb.: force 5.8% pme mesh/force 1.210 Step Time 42885000 85770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48751e+03 2.43866e+04 1.69815e+04 1.76793e+02 2.77283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32272e+04 -2.59327e+03 -1.48432e+05 5.67278e+02 -1.34880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61376e+04 -7.87425e+04 1.27567e+06 3.09063e+02 9.58313e+01 Constr. rmsd 3.20793e-06 DD step 42889999 vol min/aver 0.339 load imb.: force 6.1% pme mesh/force 1.223 Step Time 42890000 85780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28234e+03 2.40667e+04 1.66450e+04 1.47661e+02 2.87356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29463e+04 -2.31032e+03 -1.48744e+05 5.91667e+02 -1.35394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48724e+04 -8.05215e+04 1.27581e+06 3.02098e+02 3.87737e+02 Constr. rmsd 3.16452e-06 DD step 42894999 vol min/aver 0.391 load imb.: force 5.1% pme mesh/force 1.247 Step Time 42895000 85790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46554e+03 2.42118e+04 1.67760e+04 1.90108e+02 2.82863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30122e+04 -2.06854e+03 -1.49282e+05 5.59506e+02 -1.35331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46030e+04 -8.07281e+04 1.27597e+06 3.00615e+02 3.43082e+02 Constr. rmsd 3.16009e-06 DD step 42899999 vol min/aver 0.380 load imb.: force 4.3% pme mesh/force 1.231 Step Time 42900000 85800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33221e+03 2.42108e+04 1.69282e+04 1.93282e+02 2.88725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31567e+04 -2.23244e+03 -1.48587e+05 5.80925e+02 -1.34843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52781e+04 -7.95650e+04 1.27606e+06 3.04331e+02 2.10325e+01 Constr. rmsd 3.17536e-06 DD step 42904999 vol min/aver 0.426 load imb.: force 6.2% pme mesh/force 1.226 Step Time 42905000 85810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46678e+03 2.37535e+04 1.67140e+04 1.58984e+02 2.82359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34521e+04 -2.52193e+03 -1.48720e+05 6.10589e+02 -1.36167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47003e+04 -8.14667e+04 1.27636e+06 3.01151e+02 1.58405e+02 Constr. rmsd 3.19323e-06 DD step 42909999 vol min/aver 0.430 load imb.: force 8.5% pme mesh/force 1.166 Step Time 42910000 85820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40797e+03 2.38508e+04 1.68355e+04 2.06975e+02 2.72631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36702e+04 -2.14736e+03 -1.48846e+05 5.92616e+02 -1.36043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48464e+04 -8.11967e+04 1.27660e+06 3.01955e+02 7.48103e+01 Constr. rmsd 3.10286e-06 DD step 42914999 vol min/aver 0.343 load imb.: force 4.8% pme mesh/force 1.177 Step Time 42915000 85830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55189e+03 2.37225e+04 1.67119e+04 1.28067e+02 2.85906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34544e+04 -2.47367e+03 -1.48765e+05 6.01875e+02 -1.36117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63198e+04 -7.97975e+04 1.27682e+06 3.10066e+02 3.89452e+02 Constr. rmsd 3.19622e-06 DD step 42919999 vol min/aver 0.352 load imb.: force 8.2% pme mesh/force 1.198 Step Time 42920000 85840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48837e+03 2.39443e+04 1.69908e+04 1.82385e+02 2.84870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32513e+04 -2.73180e+03 -1.47683e+05 6.48079e+02 -1.34564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47713e+04 -7.97925e+04 1.27669e+06 3.01542e+02 9.47506e+01 Constr. rmsd 3.17196e-06 DD step 42924999 vol min/aver 0.362 load imb.: force 4.7% pme mesh/force 1.204 Step Time 42925000 85850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35447e+03 2.40943e+04 1.70075e+04 1.48354e+02 2.76461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32399e+04 -2.00763e+03 -1.48896e+05 5.85888e+02 -1.35189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47592e+04 -8.04295e+04 1.27665e+06 3.01475e+02 2.89364e+01 Constr. rmsd 3.24539e-06 DD step 42929999 vol min/aver 0.404 load imb.: force 7.7% pme mesh/force 1.161 Step Time 42930000 85860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41423e+03 2.37087e+04 1.68838e+04 1.46806e+02 2.78150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36852e+04 -2.15430e+03 -1.48264e+05 5.45769e+02 -1.35623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45608e+04 -8.10619e+04 1.27688e+06 3.00383e+02 -3.87927e+02 Constr. rmsd 3.18491e-06 DD step 42934999 vol min/aver 0.355 load imb.: force 7.1% pme mesh/force 1.184 Step Time 42935000 85870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39559e+03 2.36514e+04 1.68155e+04 1.89942e+02 2.78566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32870e+04 -2.02664e+03 -1.48787e+05 6.04430e+02 -1.35658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43229e+04 -8.13351e+04 1.27710e+06 2.99073e+02 -5.06275e+00 Constr. rmsd 3.17610e-06 DD step 42939999 vol min/aver 0.325 load imb.: force 6.6% pme mesh/force 1.184 Step Time 42940000 85880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45613e+03 2.39329e+04 1.67447e+04 1.23442e+02 2.85056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33011e+04 -2.24747e+03 -1.48516e+05 6.31125e+02 -1.35326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47367e+04 -8.05893e+04 1.27739e+06 3.01351e+02 -2.32208e+02 Constr. rmsd 3.19869e-06 DD step 42944999 vol min/aver 0.330 load imb.: force 5.1% pme mesh/force 1.176 Step Time 42945000 85890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52198e+03 2.41216e+04 1.69319e+04 1.56571e+02 2.85902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30917e+04 -1.62877e+03 -1.49100e+05 6.02022e+02 -1.34627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54881e+04 -7.91393e+04 1.27765e+06 3.05488e+02 6.50763e+02 Constr. rmsd 3.23348e-06 DD step 42949999 vol min/aver 0.343 load imb.: force 7.4% pme mesh/force 1.179 Step Time 42950000 85900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29451e+03 2.42311e+04 1.68446e+04 1.79386e+02 2.86442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27164e+04 -2.22851e+03 -1.48724e+05 5.56255e+02 -1.34698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55208e+04 -7.91777e+04 1.27772e+06 3.05668e+02 1.99166e+02 Constr. rmsd 3.41091e-06 DD step 42954999 vol min/aver 0.383 load imb.: force 6.5% pme mesh/force 1.236 Step Time 42955000 85910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44409e+03 2.39114e+04 1.69951e+04 1.73219e+02 2.87750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32519e+04 -1.89104e+03 -1.48725e+05 5.88795e+02 -1.34878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54090e+04 -7.94691e+04 1.27791e+06 3.05052e+02 2.64670e+02 Constr. rmsd 3.15493e-06 DD step 42959999 vol min/aver 0.334 load imb.: force 8.6% pme mesh/force 1.241 Step Time 42960000 85920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36505e+03 2.41618e+04 1.67462e+04 1.78865e+02 2.77392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35436e+04 -3.56460e+03 -1.46974e+05 5.65889e+02 -1.35290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51303e+04 -8.01601e+04 1.27802e+06 3.03518e+02 -2.20203e+02 Constr. rmsd 3.24777e-06 DD step 42964999 vol min/aver 0.358 load imb.: force 6.2% pme mesh/force 1.201 Step Time 42965000 85930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37109e+03 2.42812e+04 1.67740e+04 1.72538e+02 2.90102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28556e+04 -2.60763e+03 -1.47274e+05 6.10027e+02 -1.33628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46570e+04 -7.89707e+04 1.27816e+06 3.00912e+02 2.59816e+02 Constr. rmsd 3.34089e-06 DD step 42969999 vol min/aver 0.345 load imb.: force 4.4% pme mesh/force 1.228 Step Time 42970000 85940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38177e+03 2.36741e+04 1.68277e+04 1.88881e+02 2.82450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27822e+04 -2.36984e+03 -1.48460e+05 5.99936e+02 -1.35115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56463e+04 -7.94685e+04 1.27813e+06 3.06359e+02 -4.32179e+02 Constr. rmsd 3.19702e-06 DD step 42974999 vol min/aver 0.325 load imb.: force 7.4% pme mesh/force 1.219 Step Time 42975000 85950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42356e+03 2.40619e+04 1.67931e+04 1.37392e+02 2.84903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31177e+04 -1.67779e+03 -1.49293e+05 6.02676e+02 -1.35221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50899e+04 -8.01313e+04 1.27848e+06 3.03295e+02 4.15940e+02 Constr. rmsd 3.17369e-06 DD step 42979999 vol min/aver 0.410 load imb.: force 7.7% pme mesh/force 1.233 Step Time 42980000 85960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29834e+03 2.40901e+04 1.68121e+04 1.61143e+02 2.81757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28529e+04 -2.49950e+03 -1.48655e+05 5.71858e+02 -1.35257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50368e+04 -8.02198e+04 1.27873e+06 3.03003e+02 6.83344e+01 Constr. rmsd 3.12468e-06 DD step 42984999 vol min/aver 0.379 load imb.: force 7.7% pme mesh/force 1.218 Step Time 42985000 85970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45362e+03 2.39719e+04 1.69117e+04 1.59695e+02 2.79647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33344e+04 -1.79307e+03 -1.49426e+05 5.37442e+02 -1.35723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54193e+04 -8.03033e+04 1.27871e+06 3.05109e+02 1.29802e+02 Constr. rmsd 3.19069e-06 DD step 42989999 vol min/aver 0.372 load imb.: force 5.9% pme mesh/force 1.203 Step Time 42990000 85980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45436e+03 2.39679e+04 1.65619e+04 1.70077e+02 2.70235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31625e+04 -2.31240e+03 -1.49478e+05 5.67034e+02 -1.36529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49241e+04 -8.16052e+04 1.27920e+06 3.02383e+02 -3.07613e+02 Constr. rmsd 3.11814e-06 DD step 42994999 vol min/aver 0.354 load imb.: force 8.1% pme mesh/force 1.187 Step Time 42995000 85990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35951e+03 2.40052e+04 1.67901e+04 1.96782e+02 2.83697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30823e+04 -2.42226e+03 -1.48432e+05 5.93110e+02 -1.35155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56966e+04 -7.94581e+04 1.27916e+06 3.06635e+02 -1.12783e+02 Constr. rmsd 3.23006e-06 DD step 42999999 vol min/aver 0.342 load imb.: force 4.7% pme mesh/force 1.205 Step Time 43000000 86000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41125e+03 2.45746e+04 1.69213e+04 1.37521e+02 2.93316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32873e+04 -2.71636e+03 -1.47796e+05 5.94318e+02 -1.34227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55278e+04 -7.86993e+04 1.27941e+06 3.05706e+02 -2.56705e+02 Constr. rmsd 3.14354e-06 DD step 43004999 vol min/aver 0.402 load imb.: force 6.6% pme mesh/force 1.179 Step Time 43005000 86010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40970e+03 2.38908e+04 1.68747e+04 1.54483e+02 2.87675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31374e+04 -1.55308e+03 -1.50014e+05 6.10224e+02 -1.35887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54658e+04 -8.04216e+04 1.27940e+06 3.05365e+02 -3.04116e+02 Constr. rmsd 3.12083e-06 DD step 43009999 vol min/aver 0.372 load imb.: force 8.7% pme mesh/force 1.209 Step Time 43010000 86020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44170e+03 2.42987e+04 1.68878e+04 1.48195e+02 2.83900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34691e+04 -1.76757e+03 -1.48586e+05 5.90893e+02 -1.34617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51566e+04 -7.94600e+04 1.27954e+06 3.03662e+02 6.17226e+02 Constr. rmsd 3.16120e-06 DD step 43014999 vol min/aver 0.394 load imb.: force 7.5% pme mesh/force 1.256 Step Time 43015000 86030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41616e+03 2.40050e+04 1.67809e+04 1.92715e+02 2.80439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34483e+04 -2.74927e+03 -1.47146e+05 6.00174e+02 -1.34544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52775e+04 -7.92668e+04 1.27967e+06 3.04328e+02 -3.87051e+02 Constr. rmsd 3.14970e-06 DD step 43019999 vol min/aver 0.342 load imb.: force 6.7% pme mesh/force 1.177 Step Time 43020000 86040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33614e+03 2.42353e+04 1.70759e+04 1.35165e+02 2.83812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35506e+04 -2.06443e+03 -1.47826e+05 5.78862e+02 -1.34242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39023e+04 -8.03393e+04 1.27994e+06 2.96757e+02 -7.58802e+01 Constr. rmsd 3.17212e-06 DD step 43024999 vol min/aver 0.362 load imb.: force 7.4% pme mesh/force 1.252 Step Time 43025000 86050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35302e+03 2.40878e+04 1.68277e+04 1.69182e+02 2.81850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33699e+04 -2.31567e+03 -1.47567e+05 5.89583e+02 -1.34406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52247e+04 -7.91817e+04 1.27977e+06 3.04038e+02 1.11539e+02 Constr. rmsd 3.33035e-06 DD step 43029999 vol min/aver 0.347 load imb.: force 6.2% pme mesh/force 1.235 Step Time 43030000 86060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50615e+03 2.41085e+04 1.70778e+04 1.43761e+02 2.86615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34226e+04 -1.78139e+03 -1.48318e+05 6.07455e+02 -1.34213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58681e+04 -7.83445e+04 1.28015e+06 3.07580e+02 -3.73320e+02 Constr. rmsd 3.20572e-06 DD step 43034999 vol min/aver 0.344 load imb.: force 15.0% pme mesh/force 1.193 Step Time 43035000 86070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55128e+03 2.39858e+04 1.68760e+04 1.06023e+02 2.69546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38413e+04 -2.35549e+03 -1.48451e+05 5.73434e+02 -1.35860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52061e+04 -8.06542e+04 1.28052e+06 3.03935e+02 -3.37146e+02 Constr. rmsd 3.21855e-06 DD step 43039999 vol min/aver 0.437 load imb.: force 5.6% pme mesh/force 1.196 Step Time 43040000 86080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47984e+03 2.40916e+04 1.69106e+04 1.51363e+02 2.77688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40657e+04 -2.17828e+03 -1.48289e+05 5.48116e+02 -1.35575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39904e+04 -8.15841e+04 1.28045e+06 2.97242e+02 9.21310e+01 Constr. rmsd 3.05099e-06 DD step 43044999 vol min/aver 0.363 load imb.: force 4.9% pme mesh/force 1.251 Step Time 43045000 86090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36424e+03 2.38917e+04 1.70662e+04 1.73298e+02 2.79061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38693e+04 -1.85002e+03 -1.48124e+05 5.85094e+02 -1.34972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45492e+04 -8.04232e+04 1.28061e+06 3.00318e+02 -2.66578e+02 Constr. rmsd 3.16790e-06 DD step 43049999 vol min/aver 0.355 load imb.: force 6.4% pme mesh/force 1.230 Step Time 43050000 86100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18241e+03 2.37072e+04 1.71077e+04 1.28808e+02 2.85719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37140e+04 -2.25010e+03 -1.48333e+05 6.19887e+02 -1.35694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47190e+04 -8.09752e+04 1.28053e+06 3.01254e+02 -1.52478e+02 Constr. rmsd 3.21624e-06 DD step 43054999 vol min/aver 0.343 load imb.: force 5.2% pme mesh/force 1.188 Step Time 43055000 86110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29788e+03 2.41219e+04 1.67616e+04 1.83918e+02 2.63947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40089e+04 -2.24410e+03 -1.48552e+05 5.78077e+02 -1.36223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50367e+04 -8.11859e+04 1.28087e+06 3.03003e+02 -4.05994e+02 Constr. rmsd 3.22560e-06 DD step 43059999 vol min/aver 0.335 load imb.: force 5.7% pme mesh/force 1.221 Step Time 43060000 86120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35317e+03 2.40076e+04 1.70990e+04 1.75667e+02 2.91465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34931e+04 -2.32779e+03 -1.47690e+05 5.70251e+02 -1.34390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49159e+04 -7.94744e+04 1.28095e+06 3.02338e+02 -1.68366e+02 Constr. rmsd 3.06960e-06 DD step 43064999 vol min/aver 0.384 load imb.: force 6.1% pme mesh/force 1.232 Step Time 43065000 86130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38640e+03 2.40049e+04 1.69915e+04 1.48285e+02 2.87816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36421e+04 -2.01786e+03 -1.48466e+05 6.04668e+02 -1.35112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55534e+04 -7.95586e+04 1.28145e+06 3.05847e+02 4.06285e+02 Constr. rmsd 3.19723e-06 DD step 43069999 vol min/aver 0.388 load imb.: force 5.1% pme mesh/force 1.222 Step Time 43070000 86140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43899e+03 2.43099e+04 1.69658e+04 1.51864e+02 2.73247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36050e+04 -1.81141e+03 -1.48394e+05 5.74945e+02 -1.34637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40728e+04 -8.05638e+04 1.28148e+06 2.97696e+02 4.66844e+01 Constr. rmsd 3.04238e-06 DD step 43074999 vol min/aver 0.400 load imb.: force 5.3% pme mesh/force 1.223 Step Time 43075000 86150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30324e+03 2.39934e+04 1.69456e+04 1.96724e+02 2.89891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40079e+04 -2.52246e+03 -1.47618e+05 5.75232e+02 -1.35236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47849e+04 -8.04506e+04 1.28156e+06 3.01616e+02 -2.56842e+01 Constr. rmsd 3.19237e-06 DD step 43079999 vol min/aver 0.392 load imb.: force 5.1% pme mesh/force 1.214 Step Time 43080000 86160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30014e+03 2.37999e+04 1.70712e+04 1.29632e+02 2.79555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41101e+04 -1.95496e+03 -1.48188e+05 6.15728e+02 -1.35541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48162e+04 -8.07243e+04 1.28165e+06 3.01789e+02 4.82175e+01 Constr. rmsd 3.07912e-06 DD step 43084999 vol min/aver 0.385 load imb.: force 6.0% pme mesh/force 1.212 Step Time 43085000 86170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32068e+03 2.39860e+04 1.70042e+04 1.55943e+02 2.80449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37871e+04 -2.67975e+03 -1.47013e+05 5.87603e+02 -1.34621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51179e+04 -7.95034e+04 1.28186e+06 3.03450e+02 8.11978e+01 Constr. rmsd 3.29192e-06 DD step 43089999 vol min/aver 0.450 load imb.: force 7.7% pme mesh/force 1.221 Step Time 43090000 86180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48413e+03 2.39104e+04 1.68759e+04 1.60925e+02 2.79401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38612e+04 -2.81785e+03 -1.46297e+05 6.14429e+02 -1.34136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49213e+04 -7.92149e+04 1.28171e+06 3.02367e+02 -3.15654e+02 Constr. rmsd 3.29017e-06 DD step 43094999 vol min/aver 0.424 load imb.: force 6.0% pme mesh/force 1.235 Step Time 43095000 86190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41448e+03 2.39543e+04 1.70321e+04 1.71221e+02 3.02566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37313e+04 -2.33450e+03 -1.48266e+05 5.84469e+02 -1.35149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45719e+04 -8.05776e+04 1.28209e+06 3.00444e+02 1.25188e+02 Constr. rmsd 3.16036e-06 DD step 43099999 vol min/aver 0.355 load imb.: force 6.0% pme mesh/force 1.256 Step Time 43100000 86200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33410e+03 2.38688e+04 1.68425e+04 1.91134e+02 2.76828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37641e+04 -2.24297e+03 -1.48294e+05 5.76148e+02 -1.35720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46800e+04 -8.10402e+04 1.28246e+06 3.01038e+02 2.01228e+02 Constr. rmsd 3.07817e-06 DD step 43104999 vol min/aver 0.350 load imb.: force 4.9% pme mesh/force 1.230 Step Time 43105000 86210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49485e+03 2.38354e+04 1.68821e+04 1.51289e+02 2.79991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38168e+04 -2.00287e+03 -1.49037e+05 5.56772e+02 -1.36136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52186e+04 -8.09174e+04 1.28275e+06 3.04004e+02 2.88511e+02 Constr. rmsd 3.25615e-06 DD step 43109999 vol min/aver 0.396 load imb.: force 9.2% pme mesh/force 1.223 Step Time 43110000 86220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45901e+03 2.38861e+04 1.67875e+04 1.57048e+02 2.84746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38249e+04 -1.71773e+03 -1.48351e+05 5.68252e+02 -1.35188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52767e+04 -7.99117e+04 1.28266e+06 3.04324e+02 -2.15507e+02 Constr. rmsd 3.34085e-06 DD step 43114999 vol min/aver 0.427 load imb.: force 13.3% pme mesh/force 1.182 Step Time 43115000 86230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40717e+03 2.37647e+04 1.67618e+04 1.77936e+02 2.84383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38639e+04 -1.82844e+03 -1.48151e+05 5.63457e+02 -1.35324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55410e+04 -7.97831e+04 1.28293e+06 3.05779e+02 4.06454e+02 Constr. rmsd 3.20147e-06 DD step 43119999 vol min/aver 0.376 load imb.: force 16.5% pme mesh/force 1.200 Step Time 43120000 86240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49144e+03 2.37947e+04 1.71546e+04 1.64261e+02 2.84301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34160e+04 -1.86557e+03 -1.48763e+05 6.01396e+02 -1.34995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51041e+04 -7.98914e+04 1.28288e+06 3.03373e+02 4.82402e+01 Constr. rmsd 3.28209e-06 DD step 43124999 vol min/aver 0.363 load imb.: force 5.2% pme mesh/force 1.256 Step Time 43125000 86250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32299e+03 2.44834e+04 1.67985e+04 1.49548e+02 2.76934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31492e+04 -2.43601e+03 -1.48220e+05 6.00301e+02 -1.34681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54357e+04 -7.92456e+04 1.28299e+06 3.05199e+02 -5.14313e+02 Constr. rmsd 3.29357e-06 DD step 43129999 vol min/aver 0.362 load imb.: force 22.5% pme mesh/force 1.042 Step Time 43130000 86260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40033e+03 2.36655e+04 1.69895e+04 2.03365e+02 2.95788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34803e+04 -2.05564e+03 -1.47666e+05 5.89146e+02 -1.34396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57797e+04 -7.86164e+04 1.28324e+06 3.07093e+02 1.54635e+02 Constr. rmsd 3.17237e-06 DD step 43134999 vol min/aver 0.366 load imb.: force 7.8% pme mesh/force 1.185 Step Time 43135000 86270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40594e+03 2.39590e+04 1.67904e+04 1.27313e+02 2.78780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36168e+04 -1.90944e+03 -1.48454e+05 5.87600e+02 -1.35322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49790e+04 -8.03434e+04 1.28357e+06 3.02685e+02 -2.51005e+02 Constr. rmsd 3.13370e-06 DD step 43139999 vol min/aver 0.360 load imb.: force 9.6% pme mesh/force 1.195 Step Time 43140000 86280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46389e+03 2.35811e+04 1.68871e+04 1.64424e+02 2.81125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34284e+04 -2.54818e+03 -1.48506e+05 5.84716e+02 -1.35990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45439e+04 -8.14465e+04 1.28347e+06 3.00289e+02 -5.93106e+02 Constr. rmsd 3.11170e-06 DD step 43144999 vol min/aver 0.369 load imb.: force 4.7% pme mesh/force 1.243 Step Time 43145000 86290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33032e+03 2.37797e+04 1.67142e+04 1.75669e+02 2.82944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33373e+04 -2.71142e+03 -1.48310e+05 5.47337e+02 -1.35982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51385e+04 -8.08439e+04 1.28369e+06 3.03563e+02 -1.70676e+02 Constr. rmsd 3.31473e-06 DD step 43149999 vol min/aver 0.342 load imb.: force 8.7% pme mesh/force 1.216 Step Time 43150000 86300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46195e+03 2.37961e+04 1.66267e+04 1.61836e+02 2.83743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37377e+04 -2.57676e+03 -1.47791e+05 5.89572e+02 -1.35632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49053e+04 -8.07270e+04 1.28386e+06 3.02279e+02 -6.26213e+01 Constr. rmsd 3.11114e-06 DD step 43154999 vol min/aver 0.325 load imb.: force 6.1% pme mesh/force 1.222 Step Time 43155000 86310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34753e+03 2.38968e+04 1.71589e+04 1.56100e+02 2.90726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35809e+04 -1.84334e+03 -1.48738e+05 5.72785e+02 -1.35123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51473e+04 -7.99758e+04 1.28412e+06 3.03611e+02 1.18417e+02 Constr. rmsd 3.07717e-06 DD step 43159999 vol min/aver 0.331 load imb.: force 5.9% pme mesh/force 1.222 Step Time 43160000 86320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50062e+03 2.38421e+04 1.68335e+04 1.82166e+02 2.79221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33717e+04 -2.22248e+03 -1.48391e+05 5.92441e+02 -1.35243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50347e+04 -8.02078e+04 1.28419e+06 3.02992e+02 4.79113e+01 Constr. rmsd 3.24302e-06 DD step 43164999 vol min/aver 0.341 load imb.: force 6.5% pme mesh/force 1.209 Step Time 43165000 86330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38959e+03 2.39506e+04 1.69410e+04 1.76736e+02 2.85215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33388e+04 -3.10721e+03 -1.48098e+05 5.66820e+02 -1.35667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53561e+04 -8.03108e+04 1.28468e+06 3.04761e+02 -4.43613e+01 Constr. rmsd 3.19439e-06 DD step 43169999 vol min/aver 0.337 load imb.: force 6.1% pme mesh/force 1.208 Step Time 43170000 86340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37091e+03 2.44299e+04 1.68850e+04 1.69281e+02 2.76899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37386e+04 -2.83547e+03 -1.47454e+05 5.83114e+02 -1.34820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55019e+04 -7.93185e+04 1.28471e+06 3.05563e+02 -1.00027e+02 Constr. rmsd 3.23857e-06 DD step 43174999 vol min/aver 0.330 load imb.: force 6.4% pme mesh/force 1.214 Step Time 43175000 86350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55974e+03 2.40142e+04 1.67783e+04 1.68083e+02 2.70451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33752e+04 -2.67048e+03 -1.47703e+05 5.75598e+02 -1.34948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51294e+04 -7.98189e+04 1.28496e+06 3.03513e+02 -3.31115e+02 Constr. rmsd 3.28676e-06 DD step 43179999 vol min/aver 0.372 load imb.: force 7.9% pme mesh/force 1.198 Step Time 43180000 86360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24392e+03 2.39511e+04 1.68077e+04 1.43941e+02 2.86878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35401e+04 -2.52399e+03 -1.48771e+05 5.90760e+02 -1.36229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48107e+04 -8.14185e+04 1.28503e+06 3.01758e+02 2.83777e+02 Constr. rmsd 3.18584e-06 DD step 43184999 vol min/aver 0.355 load imb.: force 22.0% pme mesh/force 1.047 Step Time 43185000 86370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23019e+03 2.42445e+04 1.67031e+04 1.46125e+02 2.82889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37150e+04 -2.67886e+03 -1.48759e+05 6.03581e+02 -1.36397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48816e+04 -8.15150e+04 1.28530e+06 3.02148e+02 2.48777e+02 Constr. rmsd 3.14748e-06 DD step 43189999 vol min/aver 0.356 load imb.: force 5.8% pme mesh/force 1.215 Step Time 43190000 86380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40116e+03 2.40756e+04 1.67533e+04 1.50630e+02 2.81515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32703e+04 -2.31096e+03 -1.48849e+05 6.04534e+02 -1.35630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50963e+04 -8.05341e+04 1.28529e+06 3.03331e+02 -1.85579e+02 Constr. rmsd 3.20438e-06 DD step 43194999 vol min/aver 0.327 load imb.: force 7.0% pme mesh/force 1.232 Step Time 43195000 86390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22642e+03 2.43996e+04 1.67519e+04 1.75952e+02 2.80411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35173e+04 -2.38553e+03 -1.48212e+05 5.77084e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49433e+04 -8.02369e+04 1.28540e+06 3.02488e+02 1.99634e+02 Constr. rmsd 3.11638e-06 DD step 43199999 vol min/aver 0.355 load imb.: force 9.0% pme mesh/force 1.195 Step Time 43200000 86400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38064e+03 2.38868e+04 1.66972e+04 1.67796e+02 2.76382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38035e+04 -1.85166e+03 -1.48818e+05 6.05011e+02 -1.35972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47206e+04 -8.12512e+04 1.28550e+06 3.01262e+02 1.43178e+02 Constr. rmsd 3.20583e-06 DD step 43204999 vol min/aver 0.360 load imb.: force 5.2% pme mesh/force 1.229 Step Time 43205000 86410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31396e+03 2.39037e+04 1.68680e+04 1.86553e+02 2.80093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37399e+04 -2.30947e+03 -1.48372e+05 6.00585e+02 -1.35748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43966e+04 -8.13513e+04 1.28556e+06 2.99479e+02 -4.04941e+02 Constr. rmsd 3.16411e-06 DD step 43209999 vol min/aver 0.347 load imb.: force 9.2% pme mesh/force 1.217 Step Time 43210000 86420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41516e+03 2.38587e+04 1.69483e+04 1.58316e+02 2.79977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36131e+04 -2.37973e+03 -1.48478e+05 6.05657e+02 -1.35685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53454e+04 -8.03397e+04 1.28589e+06 3.04702e+02 -1.91634e+02 Constr. rmsd 3.21645e-06 DD step 43214999 vol min/aver 0.355 load imb.: force 5.0% pme mesh/force 1.173 Step Time 43215000 86430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49135e+03 2.38017e+04 1.67639e+04 1.73008e+02 2.82492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35955e+04 -2.08488e+03 -1.48868e+05 5.80838e+02 -1.35913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50795e+04 -8.08335e+04 1.28614e+06 3.03238e+02 1.98357e+02 Constr. rmsd 3.24828e-06 DD step 43219999 vol min/aver 0.339 load imb.: force 9.3% pme mesh/force 1.194 Step Time 43220000 86440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39990e+03 2.40560e+04 1.69777e+04 1.69108e+02 2.85413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39586e+04 -2.26608e+03 -1.47873e+05 5.98969e+02 -1.35042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49335e+04 -8.01085e+04 1.28620e+06 3.02435e+02 2.47996e+02 Constr. rmsd 3.26761e-06 DD step 43224999 vol min/aver 0.364 load imb.: force 4.3% pme mesh/force 1.206 Step Time 43225000 86450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27313e+03 2.38511e+04 1.67904e+04 1.69462e+02 2.79220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36315e+04 -2.69304e+03 -1.47875e+05 5.72734e+02 -1.35750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49070e+04 -8.08430e+04 1.28612e+06 3.02288e+02 2.86185e+02 Constr. rmsd 3.04908e-06 DD step 43229999 vol min/aver 0.357 load imb.: force 7.8% pme mesh/force 1.215 Step Time 43230000 86460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43383e+03 2.40757e+04 1.68204e+04 1.78271e+02 2.86394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36563e+04 -1.73303e+03 -1.48526e+05 6.14291e+02 -1.34929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39808e+04 -8.09483e+04 1.28658e+06 2.97190e+02 4.17725e+02 Constr. rmsd 3.20436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43234999 vol min/aver 0.352! load imb.: force 7.1% pme mesh/force 1.172 Step Time 43235000 86470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21213e+03 2.37516e+04 1.68611e+04 1.67964e+02 2.81819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34261e+04 -1.99993e+03 -1.49280e+05 6.08283e+02 -1.36286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48288e+04 -8.14576e+04 1.28655e+06 3.01858e+02 -2.12962e+02 Constr. rmsd 3.02646e-06 DD step 43239999 vol min/aver 0.332 load imb.: force 25.8% pme mesh/force 1.036 Step Time 43240000 86480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38625e+03 2.36248e+04 1.68752e+04 1.77176e+02 2.83865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35378e+04 -2.39426e+03 -1.48907e+05 5.86974e+02 -1.36350e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48523e+04 -8.14981e+04 1.28685e+06 3.01988e+02 -2.22212e+02 Constr. rmsd 3.42163e-06 DD step 43244999 vol min/aver 0.339 load imb.: force 7.7% pme mesh/force 1.196 Step Time 43245000 86490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33741e+03 2.38626e+04 1.68432e+04 1.86834e+02 2.87115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34788e+04 -2.21835e+03 -1.49316e+05 5.68760e+02 -1.36343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54314e+04 -8.09114e+04 1.28720e+06 3.05176e+02 3.64387e+02 Constr. rmsd 3.20263e-06 DD step 43249999 vol min/aver 0.353 load imb.: force 6.9% pme mesh/force 1.214 Step Time 43250000 86500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59343e+03 2.38529e+04 1.67191e+04 1.91542e+02 2.83925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32660e+04 -2.23078e+03 -1.48768e+05 5.72669e+02 -1.35495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54906e+04 -8.00048e+04 1.28722e+06 3.05501e+02 -1.61403e+02 Constr. rmsd 3.07946e-06 DD step 43254999 vol min/aver 0.392 load imb.: force 5.4% pme mesh/force 1.209 Step Time 43255000 86510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35681e+03 2.36736e+04 1.67193e+04 1.50523e+02 2.78992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31527e+04 -2.46971e+03 -1.49568e+05 5.61475e+02 -1.36938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55400e+04 -8.13985e+04 1.28724e+06 3.05773e+02 -1.76173e+02 Constr. rmsd 3.34559e-06 DD step 43259999 vol min/aver 0.392 load imb.: force 6.6% pme mesh/force 1.192 Step Time 43260000 86520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24863e+03 2.39025e+04 1.66793e+04 1.97177e+02 2.69554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36174e+04 -2.30751e+03 -1.48991e+05 5.90224e+02 -1.36603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46451e+04 -8.19579e+04 1.28752e+06 3.00847e+02 -2.25093e+02 Constr. rmsd 3.26145e-06 DD step 43264999 vol min/aver 0.421 load imb.: force 7.2% pme mesh/force 1.223 Step Time 43265000 86530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47747e+03 2.34878e+04 1.67791e+04 2.06585e+02 2.82478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35333e+04 -2.46305e+03 -1.48677e+05 6.31243e+02 -1.36267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48001e+04 -8.14667e+04 1.28763e+06 3.01700e+02 -8.25582e+01 Constr. rmsd 3.27479e-06 DD step 43269999 vol min/aver 0.369 load imb.: force 7.6% pme mesh/force 1.213 Step Time 43270000 86540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31435e+03 2.40091e+04 1.68689e+04 1.76442e+02 2.78447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37034e+04 -2.58272e+03 -1.48267e+05 5.67881e+02 -1.35832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54397e+04 -8.03921e+04 1.28775e+06 3.05221e+02 -2.76838e+01 Constr. rmsd 3.21625e-06 DD step 43274999 vol min/aver 0.392 load imb.: force 6.9% pme mesh/force 1.210 Step Time 43275000 86550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39851e+03 2.40007e+04 1.66643e+04 1.97866e+02 2.75576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32458e+04 -2.94388e+03 -1.48156e+05 5.82581e+02 -1.35746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47091e+04 -8.10364e+04 1.28787e+06 3.01199e+02 -4.99536e+02 Constr. rmsd 3.11077e-06 DD step 43279999 vol min/aver 0.350 load imb.: force 5.4% pme mesh/force 1.231 Step Time 43280000 86560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46899e+03 2.41233e+04 1.68784e+04 1.80072e+02 2.79961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36050e+04 -2.96450e+03 -1.47976e+05 5.74262e+02 -1.35521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48758e+04 -8.06456e+04 1.28809e+06 3.02117e+02 -3.07766e+02 Constr. rmsd 3.07557e-06 DD step 43284999 vol min/aver 0.357 load imb.: force 9.6% pme mesh/force 1.192 Step Time 43285000 86570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29997e+03 2.41288e+04 1.70731e+04 2.39479e+02 2.83367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31652e+04 -1.99801e+03 -1.49118e+05 5.90251e+02 -1.35116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60318e+04 -7.90844e+04 1.28808e+06 3.08481e+02 6.94697e+02 Constr. rmsd 3.17939e-06 DD step 43289999 vol min/aver 0.353 load imb.: force 8.5% pme mesh/force 1.205 Step Time 43290000 86580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44294e+03 2.41693e+04 1.66847e+04 1.71497e+02 2.78802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34031e+04 -2.38515e+03 -1.48102e+05 6.01661e+02 -1.35032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54594e+04 -7.95724e+04 1.28824e+06 3.05330e+02 -2.78814e+02 Constr. rmsd 3.29446e-06 DD step 43294999 vol min/aver 0.397 load imb.: force 15.5% pme mesh/force 1.037 Step Time 43295000 86590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49423e+03 2.34511e+04 1.66958e+04 1.55925e+02 2.91490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33679e+04 -2.84720e+03 -1.48476e+05 6.11366e+02 -1.36367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49370e+04 -8.14304e+04 1.28826e+06 3.02454e+02 -1.54565e+02 Constr. rmsd 3.28398e-06 DD step 43299999 vol min/aver 0.357 load imb.: force 6.0% pme mesh/force 1.182 Step Time 43300000 86600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22611e+03 2.40884e+04 1.68560e+04 1.60911e+02 2.86306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31669e+04 -1.84135e+03 -1.49108e+05 6.15143e+02 -1.35306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56190e+04 -7.96872e+04 1.28826e+06 3.06208e+02 -1.43707e+01 Constr. rmsd 3.14893e-06 DD step 43304999 vol min/aver 0.327 load imb.: force 4.5% pme mesh/force 1.232 Step Time 43305000 86610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36215e+03 2.39626e+04 1.66010e+04 1.57599e+02 2.91993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30512e+04 -2.38974e+03 -1.47831e+05 5.94648e+02 -1.34674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46715e+04 -8.00025e+04 1.28832e+06 3.00992e+02 -8.86011e+01 Constr. rmsd 3.15070e-06 DD step 43309999 vol min/aver 0.360 load imb.: force 7.0% pme mesh/force 1.236 Step Time 43310000 86620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46173e+03 2.37244e+04 1.68225e+04 1.80566e+02 2.86932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30826e+04 -2.20334e+03 -1.49503e+05 6.17991e+02 -1.36112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55836e+04 -8.05285e+04 1.28886e+06 3.06013e+02 -2.02138e+01 Constr. rmsd 3.28710e-06 DD step 43314999 vol min/aver 0.335 load imb.: force 6.1% pme mesh/force 1.241 Step Time 43315000 86630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42382e+03 2.40196e+04 1.67955e+04 1.80722e+02 2.74704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33412e+04 -2.30143e+03 -1.48497e+05 5.95640e+02 -1.35378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50750e+04 -8.03026e+04 1.28908e+06 3.03213e+02 5.18618e+01 Constr. rmsd 3.34730e-06 DD step 43319999 vol min/aver 0.398 load imb.: force 6.6% pme mesh/force 1.217 Step Time 43320000 86640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49149e+03 2.42095e+04 1.67811e+04 1.45181e+02 2.73198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33132e+04 -1.93392e+03 -1.48564e+05 5.88633e+02 -1.34863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54204e+04 -7.94425e+04 1.28894e+06 3.05115e+02 7.23465e+01 Constr. rmsd 3.22050e-06 DD step 43324999 vol min/aver 0.349 load imb.: force 8.5% pme mesh/force 1.249 Step Time 43325000 86650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33146e+03 2.37746e+04 1.68702e+04 1.99149e+02 2.86846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30461e+04 -2.47766e+03 -1.48992e+05 5.73235e+02 -1.35899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45914e+04 -8.13074e+04 1.28918e+06 3.00551e+02 -5.44223e+01 Constr. rmsd 3.02070e-06 DD step 43329999 vol min/aver 0.410 load imb.: force 6.1% pme mesh/force 1.202 Step Time 43330000 86660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57064e+03 2.43521e+04 1.68590e+04 1.76628e+02 2.73146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32404e+04 -1.96904e+03 -1.48824e+05 6.21869e+02 -1.34722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53059e+04 -7.94159e+04 1.28949e+06 3.04485e+02 3.09863e+01 Constr. rmsd 3.18267e-06 DD step 43334999 vol min/aver 0.363 load imb.: force 6.6% pme mesh/force 1.211 Step Time 43335000 86670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30084e+03 2.43337e+04 1.66485e+04 1.96456e+02 2.74981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30098e+04 -2.13805e+03 -1.49351e+05 5.56531e+02 -1.35713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51533e+04 -8.05600e+04 1.28949e+06 3.03644e+02 1.20417e+02 Constr. rmsd 3.18587e-06 DD step 43339999 vol min/aver 0.341 load imb.: force 6.0% pme mesh/force 1.204 Step Time 43340000 86680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39700e+03 2.42847e+04 1.66670e+04 1.73884e+02 2.72822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29451e+04 -1.95277e+03 -1.49580e+05 5.97580e+02 -1.35630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51134e+04 -8.05165e+04 1.28969e+06 3.03425e+02 1.08996e+02 Constr. rmsd 3.33193e-06 DD step 43344999 vol min/aver 0.362 load imb.: force 5.2% pme mesh/force 1.176 Step Time 43345000 86690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46140e+03 2.39989e+04 1.66459e+04 1.82716e+02 2.84400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31339e+04 -2.39707e+03 -1.48618e+05 6.04277e+02 -1.35411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59318e+04 -7.94794e+04 1.28982e+06 3.07931e+02 -1.10199e+02 Constr. rmsd 3.23180e-06 DD step 43349999 vol min/aver 0.375 load imb.: force 7.3% pme mesh/force 1.131 Step Time 43350000 86700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40911e+03 2.42040e+04 1.66351e+04 1.64419e+02 2.82992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30482e+04 -1.79827e+03 -1.49143e+05 6.03509e+02 -1.35144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52405e+04 -7.99031e+04 1.28984e+06 3.04124e+02 -7.37534e+01 Constr. rmsd 3.16104e-06 DD step 43354999 vol min/aver 0.362 load imb.: force 5.9% pme mesh/force 1.192 Step Time 43355000 86710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35596e+03 2.39011e+04 1.67245e+04 1.47095e+02 2.85204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31689e+04 -2.56123e+03 -1.48197e+05 5.80730e+02 -1.35365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49618e+04 -8.04035e+04 1.29004e+06 3.02590e+02 3.92956e+02 Constr. rmsd 3.07634e-06 DD step 43359999 vol min/aver 0.353 load imb.: force 4.7% pme mesh/force 1.195 Step Time 43360000 86720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37239e+03 2.41493e+04 1.67144e+04 1.61335e+02 2.79882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31276e+04 -2.37286e+03 -1.48951e+05 5.98115e+02 -1.35657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59371e+04 -7.97199e+04 1.29042e+06 3.07960e+02 9.58718e+01 Constr. rmsd 3.30216e-06 DD step 43364999 vol min/aver 0.364 load imb.: force 5.8% pme mesh/force 1.216 Step Time 43365000 86730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44618e+03 2.38900e+04 1.68547e+04 1.55265e+02 2.71570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32126e+04 -1.78527e+03 -1.49327e+05 6.16476e+02 -1.35647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49422e+04 -8.07047e+04 1.29038e+06 3.02482e+02 -3.83966e+02 Constr. rmsd 3.12767e-06 DD step 43369999 vol min/aver 0.367 load imb.: force 7.4% pme mesh/force 1.222 Step Time 43370000 86740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39340e+03 2.44432e+04 1.66970e+04 1.86166e+02 2.81508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31277e+04 -2.66508e+03 -1.48006e+05 6.24117e+02 -1.34640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48108e+04 -7.98288e+04 1.29073e+06 3.01759e+02 -2.21405e+02 Constr. rmsd 3.12886e-06 DD step 43374999 vol min/aver 0.381 load imb.: force 7.1% pme mesh/force 1.221 Step Time 43375000 86750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32784e+03 2.42327e+04 1.66312e+04 1.56452e+02 2.79351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28762e+04 -2.44789e+03 -1.48198e+05 6.17640e+02 -1.34762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59778e+04 -7.87846e+04 1.29082e+06 3.08184e+02 -3.63239e+01 Constr. rmsd 3.31357e-06 DD step 43379999 vol min/aver 0.350 load imb.: force 10.8% pme mesh/force 1.193 Step Time 43380000 86760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35752e+03 2.37916e+04 1.66851e+04 1.51421e+02 2.77809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31507e+04 -2.45542e+03 -1.49041e+05 5.77921e+02 -1.36306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50974e+04 -8.12083e+04 1.29089e+06 3.03337e+02 -1.06847e+02 Constr. rmsd 3.19072e-06 DD step 43384999 vol min/aver 0.365 load imb.: force 5.4% pme mesh/force 1.190 Step Time 43385000 86770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36555e+03 2.38883e+04 1.66305e+04 1.55802e+02 2.94887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32778e+04 -2.36275e+03 -1.48958e+05 5.97054e+02 -1.36013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50943e+04 -8.09185e+04 1.29134e+06 3.03319e+02 6.16417e+02 Constr. rmsd 3.16494e-06 DD step 43389999 vol min/aver 0.342 load imb.: force 7.5% pme mesh/force 1.154 Step Time 43390000 86780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35942e+03 2.43285e+04 1.66531e+04 1.60251e+02 2.87937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29777e+04 -1.80361e+03 -1.49596e+05 5.63697e+02 -1.35433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49220e+04 -8.05113e+04 1.29131e+06 3.02371e+02 2.53421e+02 Constr. rmsd 3.16542e-06 DD step 43394999 vol min/aver 0.344 load imb.: force 6.0% pme mesh/force 1.187 Step Time 43395000 86790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51581e+03 2.40263e+04 1.66536e+04 1.69605e+02 2.77763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31711e+04 -2.07063e+03 -1.49403e+05 5.78435e+02 -1.35923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49449e+04 -8.09785e+04 1.29164e+06 3.02497e+02 6.21183e+02 Constr. rmsd 3.33894e-06 DD step 43399999 vol min/aver 0.375 load imb.: force 6.2% pme mesh/force 1.182 Step Time 43400000 86800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45903e+03 2.37140e+04 1.68042e+04 1.84818e+02 2.82550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33292e+04 -1.97933e+03 -1.50060e+05 5.88613e+02 -1.36793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41849e+04 -8.26078e+04 1.29172e+06 2.98313e+02 5.43585e+02 Constr. rmsd 3.05632e-06 DD step 43404999 vol min/aver 0.401 load imb.: force 9.8% pme mesh/force 1.188 Step Time 43405000 86810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61088e+03 2.45106e+04 1.66932e+04 1.85719e+02 2.73469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30458e+04 -2.68489e+03 -1.47952e+05 6.16361e+02 -1.34332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51582e+04 -7.91733e+04 1.29165e+06 3.03671e+02 1.32305e+02 Constr. rmsd 3.13666e-06 DD step 43409999 vol min/aver 0.325 load imb.: force 6.5% pme mesh/force 1.170 Step Time 43410000 86820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37441e+03 2.40318e+04 1.67631e+04 1.53875e+02 2.75694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33486e+04 -2.81348e+03 -1.48250e+05 6.01680e+02 -1.35730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50153e+04 -8.07150e+04 1.29185e+06 3.02885e+02 -1.56531e+02 Constr. rmsd 3.07190e-06 DD step 43414999 vol min/aver 0.307 load imb.: force 6.2% pme mesh/force 1.201 Step Time 43415000 86830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37193e+03 2.43284e+04 1.66296e+04 1.79882e+02 2.91017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31533e+04 -2.33786e+03 -1.48455e+05 5.92259e+02 -1.34934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50567e+04 -7.98773e+04 1.29179e+06 3.03113e+02 6.66719e+00 Constr. rmsd 3.27818e-06 DD step 43419999 vol min/aver 0.327 load imb.: force 7.0% pme mesh/force 1.182 Step Time 43420000 86840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29528e+03 2.38711e+04 1.69461e+04 1.33295e+02 2.78107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33317e+04 -2.23332e+03 -1.48746e+05 5.89303e+02 -1.35695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57270e+04 -7.99678e+04 1.29204e+06 3.06803e+02 8.58282e+01 Constr. rmsd 3.25289e-06 DD step 43424999 vol min/aver 0.334 load imb.: force 5.9% pme mesh/force 1.224 Step Time 43425000 86850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34356e+03 2.40881e+04 1.69835e+04 1.51747e+02 2.71932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34527e+04 -1.31298e+03 -1.49946e+05 5.48994e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51774e+04 -8.06989e+04 1.29237e+06 3.03777e+02 -2.72976e+02 Constr. rmsd 3.07709e-06 DD step 43429999 vol min/aver 0.347 load imb.: force 6.2% pme mesh/force 1.175 Step Time 43430000 86860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53110e+03 2.38052e+04 1.66420e+04 1.85686e+02 2.81470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35831e+04 -2.22048e+03 -1.48210e+05 5.52973e+02 -1.35482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50329e+04 -8.04488e+04 1.29245e+06 3.02982e+02 -4.07917e+01 Constr. rmsd 3.27905e-06 DD step 43434999 vol min/aver 0.344 load imb.: force 7.2% pme mesh/force 1.212 Step Time 43435000 86870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39693e+03 2.41148e+04 1.67727e+04 1.91053e+02 2.84024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33803e+04 -1.91134e+03 -1.48212e+05 5.87773e+02 -1.34601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47565e+04 -7.98442e+04 1.29252e+06 3.01460e+02 3.21830e+02 Constr. rmsd 3.16069e-06 DD step 43439999 vol min/aver 0.344 load imb.: force 11.0% pme mesh/force 1.124 Step Time 43440000 86880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58214e+03 2.37824e+04 1.69160e+04 1.72095e+02 2.86904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31689e+04 -1.57654e+03 -1.49886e+05 6.18880e+02 -1.35690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53600e+04 -8.03305e+04 1.29277e+06 3.04782e+02 -1.22227e+02 Constr. rmsd 3.11047e-06 DD step 43444999 vol min/aver 0.351 load imb.: force 6.1% pme mesh/force 1.172 Step Time 43445000 86890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56160e+03 2.37452e+04 1.69151e+04 1.70050e+02 2.79837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33296e+04 -1.10907e+03 -1.50069e+05 5.93068e+02 -1.35724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45834e+04 -8.11410e+04 1.29297e+06 3.00507e+02 4.18323e+02 Constr. rmsd 3.14431e-06 DD step 43449999 vol min/aver 0.334 load imb.: force 6.1% pme mesh/force 1.200 Step Time 43450000 86900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36508e+03 2.35809e+04 1.66711e+04 1.61911e+02 2.90587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30275e+04 -2.48379e+03 -1.48830e+05 5.89720e+02 -1.36066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44200e+04 -8.16461e+04 1.29315e+06 2.99607e+02 7.23073e+01 Constr. rmsd 3.07508e-06 DD step 43454999 vol min/aver 0.370 load imb.: force 7.9% pme mesh/force 1.170 Step Time 43455000 86910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41436e+03 2.42595e+04 1.68998e+04 2.07234e+02 2.80634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34447e+04 -1.61568e+03 -1.49217e+05 5.80527e+02 -1.35110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53942e+04 -7.97155e+04 1.29346e+06 3.04971e+02 2.58170e+02 Constr. rmsd 3.13999e-06 DD step 43459999 vol min/aver 0.329 load imb.: force 15.6% pme mesh/force 1.241 Step Time 43460000 86920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41944e+03 2.40805e+04 1.67715e+04 1.73400e+02 2.88968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32780e+04 -2.95700e+03 -1.48064e+05 5.94260e+02 -1.35371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51634e+04 -8.02073e+04 1.29336e+06 3.03700e+02 -1.00224e+02 Constr. rmsd 3.09207e-06 DD step 43464999 vol min/aver 0.341 load imb.: force 6.5% pme mesh/force 1.215 Step Time 43465000 86930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34494e+03 2.42294e+04 1.69255e+04 1.53942e+02 2.71892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37339e+04 -2.24278e+03 -1.48651e+05 5.88656e+02 -1.35666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53109e+04 -8.03556e+04 1.29363e+06 3.04512e+02 3.64169e+01 Constr. rmsd 3.19978e-06 DD step 43469999 vol min/aver 0.337 load imb.: force 6.8% pme mesh/force 1.209 Step Time 43470000 86940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51616e+03 2.45583e+04 1.68068e+04 1.57565e+02 2.85416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33913e+04 -2.26992e+03 -1.48151e+05 5.85889e+02 -1.34333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59194e+04 -7.84135e+04 1.29364e+06 3.07862e+02 2.74795e+00 Constr. rmsd 3.16140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43474999 vol min/aver 0.300! load imb.: force 8.5% pme mesh/force 1.211 Step Time 43475000 86950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32969e+03 2.38491e+04 1.67293e+04 1.46173e+02 2.82088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37303e+04 -2.25535e+03 -1.48916e+05 6.14524e+02 -1.36412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49917e+04 -8.14204e+04 1.29369e+06 3.02755e+02 1.35075e+02 Constr. rmsd 3.09149e-06 DD step 43479999 vol min/aver 0.306 load imb.: force 7.7% pme mesh/force 1.199 Step Time 43480000 86960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26841e+03 2.37396e+04 1.68696e+04 1.95139e+02 2.80027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35149e+04 -2.71693e+03 -1.47835e+05 5.81018e+02 -1.35613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54825e+04 -8.01304e+04 1.29379e+06 3.05457e+02 -1.35931e+02 Constr. rmsd 3.20521e-06 DD step 43484999 vol min/aver 0.312 load imb.: force 8.4% pme mesh/force 1.177 Step Time 43485000 86970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37192e+03 2.39618e+04 1.69352e+04 1.66631e+02 2.74834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37131e+04 -2.30780e+03 -1.48548e+05 5.83774e+02 -1.35802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52098e+04 -8.05920e+04 1.29410e+06 3.03955e+02 1.59966e+02 Constr. rmsd 3.25623e-06 DD step 43489999 vol min/aver 0.330 load imb.: force 8.4% pme mesh/force 1.213 Step Time 43490000 86980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33123e+03 2.41335e+04 1.69223e+04 1.84592e+02 2.76295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35365e+04 -1.89366e+03 -1.49423e+05 5.33427e+02 -1.35985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47496e+04 -8.12359e+04 1.29428e+06 3.01422e+02 -4.03214e+01 Constr. rmsd 3.22734e-06 DD step 43494999 vol min/aver 0.351 load imb.: force 5.5% pme mesh/force 1.228 Step Time 43495000 86990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19604e+03 2.41874e+04 1.67142e+04 1.61546e+02 2.71097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34241e+04 -1.77442e+03 -1.49498e+05 6.26022e+02 -1.36100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56709e+04 -8.04296e+04 1.29435e+06 3.06494e+02 -1.05773e+02 Constr. rmsd 3.31545e-06 DD step 43499999 vol min/aver 0.361 load imb.: force 8.9% pme mesh/force 1.172 Step Time 43500000 87000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46383e+03 2.38576e+04 1.68274e+04 1.86989e+02 2.85728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34416e+04 -3.05152e+03 -1.47616e+05 5.85967e+02 -1.35330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48365e+04 -8.04934e+04 1.29457e+06 3.01901e+02 -2.23954e+02 Constr. rmsd 3.20939e-06 DD step 43504999 vol min/aver 0.439 load imb.: force 10.3% pme mesh/force 1.227 Step Time 43505000 87010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45623e+03 2.39911e+04 1.67759e+04 1.62182e+02 2.77108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30782e+04 -2.76849e+03 -1.48161e+05 5.38297e+02 -1.35313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48881e+04 -8.04251e+04 1.29494e+06 3.02184e+02 -4.07483e+02 Constr. rmsd 3.16057e-06 DD step 43509999 vol min/aver 0.360 load imb.: force 7.4% pme mesh/force 1.239 Step Time 43510000 87020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45851e+03 2.41634e+04 1.67221e+04 1.79389e+02 2.71995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30733e+04 -2.20530e+03 -1.48416e+05 5.60570e+02 -1.34890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52948e+04 -7.95957e+04 1.29493e+06 3.04424e+02 -1.84042e+02 Constr. rmsd 3.21980e-06 DD step 43514999 vol min/aver 0.334 load imb.: force 9.1% pme mesh/force 1.224 Step Time 43515000 87030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59553e+03 2.38894e+04 1.64503e+04 1.50166e+02 2.80910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26304e+04 -1.63440e+03 -1.49716e+05 5.69129e+02 -1.35517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54979e+04 -8.00190e+04 1.29523e+06 3.05542e+02 2.59789e+02 Constr. rmsd 3.14531e-06 DD step 43519999 vol min/aver 0.362 load imb.: force 5.9% pme mesh/force 1.228 Step Time 43520000 87040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28116e+03 2.39943e+04 1.65585e+04 1.52981e+02 2.82910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30818e+04 -2.36474e+03 -1.48542e+05 5.71005e+02 -1.35602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50429e+04 -8.05590e+04 1.29514e+06 3.03036e+02 -5.32216e+01 Constr. rmsd 3.19328e-06 DD step 43524999 vol min/aver 0.345 load imb.: force 6.6% pme mesh/force 1.231 Step Time 43525000 87050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23194e+03 2.36214e+04 1.67199e+04 1.60778e+02 2.86132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34757e+04 -2.48939e+03 -1.48238e+05 5.62015e+02 -1.36046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52795e+04 -8.07663e+04 1.29537e+06 3.04339e+02 3.92280e+01 Constr. rmsd 3.30127e-06 DD step 43529999 vol min/aver 0.357 load imb.: force 9.5% pme mesh/force 1.207 Step Time 43530000 87060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14441e+03 2.40826e+04 1.66838e+04 1.30952e+02 2.84230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35556e+04 -1.68128e+03 -1.48927e+05 5.93180e+02 -1.35687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53360e+04 -8.03512e+04 1.29534e+06 3.04650e+02 4.49857e+02 Constr. rmsd 3.04497e-06 DD step 43534999 vol min/aver 0.322 load imb.: force 8.9% pme mesh/force 1.205 Step Time 43535000 87070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47331e+03 2.39689e+04 1.68158e+04 2.02028e+02 2.81797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32997e+04 -1.95531e+03 -1.48642e+05 5.83815e+02 -1.35035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51601e+04 -7.98748e+04 1.29557e+06 3.03682e+02 3.50400e+00 Constr. rmsd 3.14321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43539999 vol min/aver 0.312! load imb.: force 6.6% pme mesh/force 1.206 Step Time 43540000 87080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19949e+03 2.38562e+04 1.69374e+04 1.72408e+02 2.81795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35679e+04 -1.29551e+03 -1.49504e+05 5.84294e+02 -1.35800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45158e+04 -8.12844e+04 1.29582e+06 3.00135e+02 3.20109e+02 Constr. rmsd 3.12838e-06 DD step 43544999 vol min/aver 0.327 load imb.: force 8.7% pme mesh/force 1.245 Step Time 43545000 87090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49163e+03 2.41363e+04 1.67822e+04 1.80753e+02 2.76056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32323e+04 -2.35041e+03 -1.47814e+05 6.11751e+02 -1.34433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47759e+04 -7.96576e+04 1.29588e+06 3.01567e+02 3.81345e+01 Constr. rmsd 3.19306e-06 DD step 43549999 vol min/aver 0.332 load imb.: force 6.8% pme mesh/force 1.220 Step Time 43550000 87100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46163e+03 2.40122e+04 1.66560e+04 1.55958e+02 2.81391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33019e+04 -2.11623e+03 -1.48582e+05 5.91659e+02 -1.35308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53277e+04 -7.99808e+04 1.29593e+06 3.04605e+02 -1.94946e+02 Constr. rmsd 3.24906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43554999 vol min/aver 0.321! load imb.: force 7.0% pme mesh/force 1.162 Step Time 43555000 87110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28717e+03 2.40716e+04 1.67986e+04 1.70436e+02 2.75816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32911e+04 -1.66892e+03 -1.49880e+05 5.60153e+02 -1.36194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55168e+04 -8.06772e+04 1.29635e+06 3.05646e+02 3.49493e+02 Constr. rmsd 3.09535e-06 DD step 43559999 vol min/aver 0.362 load imb.: force 6.2% pme mesh/force 1.233 Step Time 43560000 87120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40183e+03 2.39181e+04 1.67439e+04 1.93070e+02 2.86463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30932e+04 -2.70066e+03 -1.48783e+05 5.80601e+02 -1.35875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46204e+04 -8.12543e+04 1.29637e+06 3.00710e+02 -3.77709e+02 Constr. rmsd 3.11671e-06 DD step 43564999 vol min/aver 0.361 load imb.: force 6.5% pme mesh/force 1.165 Step Time 43565000 87130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30193e+03 2.42482e+04 1.66969e+04 2.27722e+02 2.78194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34598e+04 -2.18529e+03 -1.49113e+05 5.82944e+02 -1.35919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60460e+04 -7.98725e+04 1.29663e+06 3.08559e+02 6.61771e+01 Constr. rmsd 3.08878e-06 DD step 43569999 vol min/aver 0.405 load imb.: force 7.7% pme mesh/force 1.198 Step Time 43570000 87140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39494e+03 2.38856e+04 1.70029e+04 1.53837e+02 2.75202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30923e+04 -2.34229e+03 -1.48916e+05 6.05540e+02 -1.35556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53364e+04 -8.02196e+04 1.29675e+06 3.04653e+02 -1.51165e+02 Constr. rmsd 3.24557e-06 DD step 43574999 vol min/aver 0.391 load imb.: force 11.2% pme mesh/force 1.186 Step Time 43575000 87150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50389e+03 2.40092e+04 1.65460e+04 1.66036e+02 2.66388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29270e+04 -1.97710e+03 -1.49148e+05 6.00910e+02 -1.35562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51051e+04 -8.04566e+04 1.29687e+06 3.03379e+02 -2.92938e+02 Constr. rmsd 3.03408e-06 DD step 43579999 vol min/aver 0.400 load imb.: force 7.9% pme mesh/force 1.215 Step Time 43580000 87160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27924e+03 2.38866e+04 1.67844e+04 1.75067e+02 2.78916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37461e+04 -1.50336e+03 -1.49013e+05 5.91723e+02 -1.35756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51362e+04 -8.06199e+04 1.29721e+06 3.03550e+02 4.63901e+02 Constr. rmsd 3.28787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43584999 vol min/aver 0.318! load imb.: force 7.9% pme mesh/force 1.201 Step Time 43585000 87170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27768e+03 2.41949e+04 1.68351e+04 1.38254e+02 2.84092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34485e+04 -1.83391e+03 -1.49422e+05 6.12963e+02 -1.35804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52409e+04 -8.05633e+04 1.29740e+06 3.04127e+02 2.25401e+02 Constr. rmsd 3.26038e-06 DD step 43589999 vol min/aver 0.324 load imb.: force 6.6% pme mesh/force 1.233 Step Time 43590000 87180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38826e+03 2.40730e+04 1.68512e+04 1.42911e+02 2.78547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35024e+04 -2.25380e+03 -1.47967e+05 5.66323e+02 -1.34916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55859e+04 -7.93299e+04 1.29718e+06 3.06026e+02 -8.62286e+02 Constr. rmsd 3.23254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43594999 vol min/aver 0.310! load imb.: force 5.4% pme mesh/force 1.195 Step Time 43595000 87190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31337e+03 2.43443e+04 1.68489e+04 2.22014e+02 2.78727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34624e+04 -1.74431e+03 -1.48666e+05 6.14287e+02 -1.34742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52089e+04 -7.95333e+04 1.29721e+06 3.03951e+02 -4.86570e+02 Constr. rmsd 3.26905e-06 DD step 43599999 vol min/aver 0.336 load imb.: force 5.3% pme mesh/force 1.178 Step Time 43600000 87200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40244e+03 2.41766e+04 1.65967e+04 1.62380e+02 2.82578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35249e+04 -2.45110e+03 -1.48770e+05 5.58655e+02 -1.36023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46220e+04 -8.14011e+04 1.29771e+06 3.00719e+02 -3.60161e+02 Constr. rmsd 3.07901e-06 DD step 43604999 vol min/aver 0.349 load imb.: force 5.1% pme mesh/force 1.229 Step Time 43605000 87210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34845e+03 2.40494e+04 1.68500e+04 1.67111e+02 2.92023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35707e+04 -2.34460e+03 -1.47522e+05 5.55366e+02 -1.34547e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56998e+04 -7.88471e+04 1.29783e+06 3.06653e+02 -9.16812e+01 Constr. rmsd 3.24660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43609999 vol min/aver 0.300! load imb.: force 8.5% pme mesh/force 1.205 Step Time 43610000 87220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38975e+03 2.44848e+04 1.68331e+04 1.78394e+02 2.79180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35830e+04 -2.07785e+03 -1.48337e+05 6.00231e+02 -1.34720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57417e+04 -7.89784e+04 1.29779e+06 3.06884e+02 -9.22406e+01 Constr. rmsd 3.18457e-06 DD step 43614999 vol min/aver 0.340 load imb.: force 5.8% pme mesh/force 1.193 Step Time 43615000 87230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48970e+03 2.36953e+04 1.67687e+04 1.58090e+02 2.82647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30298e+04 -2.18508e+03 -1.48659e+05 6.19169e+02 -1.35317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45034e+04 -8.08133e+04 1.29809e+06 3.00066e+02 2.41772e+02 Constr. rmsd 3.26470e-06 DD step 43619999 vol min/aver 0.322 load imb.: force 5.3% pme mesh/force 1.182 Step Time 43620000 87240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49657e+03 2.41355e+04 1.68507e+04 1.97597e+02 2.82067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36575e+04 -1.95143e+03 -1.48162e+05 5.75730e+02 -1.34695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43974e+04 -8.02972e+04 1.29821e+06 2.99483e+02 2.54655e+02 Constr. rmsd 3.06266e-06 DD step 43624999 vol min/aver 0.306 load imb.: force 7.3% pme mesh/force 1.195 Step Time 43625000 87250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44781e+03 2.41365e+04 1.66711e+04 1.79701e+02 2.78659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32650e+04 -1.95931e+03 -1.48343e+05 5.86013e+02 -1.34760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55277e+04 -7.92318e+04 1.29821e+06 3.05706e+02 -1.55470e+01 Constr. rmsd 3.26132e-06 DD step 43629999 vol min/aver 0.320 load imb.: force 5.2% pme mesh/force 1.224 Step Time 43630000 87260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55415e+03 2.41996e+04 1.68208e+04 1.74494e+02 2.83122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36581e+04 -1.97998e+03 -1.48620e+05 6.48828e+02 -1.35029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49562e+04 -8.00731e+04 1.29861e+06 3.02559e+02 5.99703e+01 Constr. rmsd 3.18163e-06 DD step 43634999 vol min/aver 0.325 load imb.: force 6.6% pme mesh/force 1.227 Step Time 43635000 87270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37141e+03 2.40651e+04 1.67709e+04 1.62938e+02 2.86636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33881e+04 -1.97309e+03 -1.49164e+05 5.62008e+02 -1.35727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43978e+04 -8.13291e+04 1.29884e+06 2.99485e+02 4.24857e+02 Constr. rmsd 3.20881e-06 DD step 43639999 vol min/aver 0.342 load imb.: force 6.2% pme mesh/force 1.245 Step Time 43640000 87280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38804e+03 2.41972e+04 1.67935e+04 1.32402e+02 2.81483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31296e+04 -2.36120e+03 -1.48450e+05 6.05391e+02 -1.35010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61130e+04 -7.88966e+04 1.29896e+06 3.08928e+02 1.05895e+02 Constr. rmsd 3.27236e-06 DD step 43644999 vol min/aver 0.328 load imb.: force 11.0% pme mesh/force 1.219 Step Time 43645000 87290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37025e+03 2.42514e+04 1.66716e+04 1.41203e+02 2.66088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35462e+04 -1.80499e+03 -1.49298e+05 5.93279e+02 -1.35960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53402e+04 -8.06201e+04 1.29898e+06 3.04673e+02 -2.20854e+02 Constr. rmsd 3.15838e-06 DD step 43649999 vol min/aver 0.323 load imb.: force 6.9% pme mesh/force 1.204 Step Time 43650000 87300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39600e+03 2.37872e+04 1.68226e+04 1.59630e+02 2.84617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37499e+04 -2.31739e+03 -1.48928e+05 5.62372e+02 -1.36421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45407e+04 -8.18806e+04 1.29932e+06 3.00272e+02 -2.72330e+02 Constr. rmsd 3.15203e-06 DD step 43654999 vol min/aver 0.362 load imb.: force 11.5% pme mesh/force 1.179 Step Time 43655000 87310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30740e+03 2.40901e+04 1.68899e+04 1.67277e+02 2.86967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34115e+04 -2.80295e+03 -1.47998e+05 5.48042e+02 -1.35340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52674e+04 -8.00726e+04 1.29923e+06 3.04273e+02 -1.82018e+02 Constr. rmsd 3.14543e-06 DD step 43659999 vol min/aver 0.326 load imb.: force 8.9% pme mesh/force 1.206 Step Time 43660000 87320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36861e+03 2.44584e+04 1.68270e+04 1.77627e+02 2.82839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30686e+04 -1.79120e+03 -1.49385e+05 6.20061e+02 -1.34964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53944e+04 -7.95700e+04 1.29981e+06 3.04972e+02 3.15014e+02 Constr. rmsd 3.14965e-06 DD step 43664999 vol min/aver 0.352 load imb.: force 9.8% pme mesh/force 1.209 Step Time 43665000 87330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56156e+03 2.41391e+04 1.67438e+04 1.62410e+02 2.75515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34781e+04 -2.34685e+03 -1.48594e+05 6.00188e+02 -1.35456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52351e+04 -8.02213e+04 1.29997e+06 3.04095e+02 2.34940e+02 Constr. rmsd 3.13322e-06 DD step 43669999 vol min/aver 0.327 load imb.: force 7.0% pme mesh/force 1.230 Step Time 43670000 87340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29863e+03 2.36727e+04 1.69529e+04 1.72746e+02 2.69727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33716e+04 -2.15649e+03 -1.49362e+05 5.79592e+02 -1.36516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53859e+04 -8.11305e+04 1.30005e+06 3.04925e+02 8.92493e+01 Constr. rmsd 3.32737e-06 DD step 43674999 vol min/aver 0.389 load imb.: force 8.1% pme mesh/force 1.191 Step Time 43675000 87350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50430e+03 2.40383e+04 1.67786e+04 2.01501e+02 2.63028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32949e+04 -2.38581e+03 -1.48681e+05 6.05007e+02 -1.35604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55013e+04 -8.01023e+04 1.30017e+06 3.05561e+02 -7.22981e+02 Constr. rmsd 3.30558e-06 DD step 43679999 vol min/aver 0.487 load imb.: force 7.6% pme mesh/force 1.235 Step Time 43680000 87360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43262e+03 2.38895e+04 1.67146e+04 1.84385e+02 2.83370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32455e+04 -2.60752e+03 -1.49069e+05 5.62131e+02 -1.36305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50736e+04 -8.12316e+04 1.30030e+06 3.03206e+02 -5.22486e+02 Constr. rmsd 3.17498e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43684999 vol min/aver 0.401! load imb.: force 7.0% pme mesh/force 1.212 Step Time 43685000 87370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23471e+03 2.41851e+04 1.68002e+04 1.80046e+02 2.74643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31874e+04 -1.89704e+03 -1.49368e+05 6.32750e+02 -1.35674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49570e+04 -8.07167e+04 1.30061e+06 3.02564e+02 1.33960e+02 Constr. rmsd 3.29262e-06 DD step 43689999 vol min/aver 0.333 load imb.: force 5.4% pme mesh/force 1.188 Step Time 43690000 87380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31058e+03 2.43413e+04 1.66486e+04 1.48422e+02 2.66278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32865e+04 -1.90674e+03 -1.48993e+05 5.78750e+02 -1.35496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49025e+04 -8.05933e+04 1.30060e+06 3.02264e+02 -4.51071e+02 Constr. rmsd 3.12189e-06 DD step 43694999 vol min/aver 0.335 load imb.: force 5.9% pme mesh/force 1.186 Step Time 43695000 87390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41789e+03 2.40167e+04 1.67088e+04 1.48958e+02 2.72253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33136e+04 -2.38496e+03 -1.49136e+05 5.62870e+02 -1.36257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48005e+04 -8.14566e+04 1.30087e+06 3.01702e+02 -4.43105e+02 Constr. rmsd 3.17230e-06 DD step 43699999 vol min/aver 0.359 load imb.: force 5.8% pme mesh/force 1.191 Step Time 43700000 87400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61287e+03 2.39600e+04 1.67981e+04 1.25321e+02 2.78626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33987e+04 -1.76598e+03 -1.49025e+05 5.94440e+02 -1.35313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55724e+04 -7.97403e+04 1.30088e+06 3.05952e+02 3.66643e+01 Constr. rmsd 3.18675e-06 DD step 43704999 vol min/aver 0.309 load imb.: force 31.2% pme mesh/force 1.037 Step Time 43705000 87410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40889e+03 2.37628e+04 1.70150e+04 1.48164e+02 2.78836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34746e+04 -2.41134e+03 -1.48684e+05 6.14557e+02 -1.35832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49335e+04 -8.08988e+04 1.30102e+06 3.02434e+02 4.02493e+02 Constr. rmsd 3.09796e-06 DD step 43709999 vol min/aver 0.329 load imb.: force 9.7% pme mesh/force 1.221 Step Time 43710000 87420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46165e+03 2.43147e+04 1.70575e+04 1.53587e+02 2.81144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31217e+04 -2.22818e+03 -1.47733e+05 5.81031e+02 -1.33703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59161e+04 -7.77871e+04 1.30112e+06 3.07844e+02 -2.31672e+02 Constr. rmsd 3.30904e-06 DD step 43714999 vol min/aver 0.388 load imb.: force 8.1% pme mesh/force 1.209 Step Time 43715000 87430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26768e+03 2.39550e+04 1.68708e+04 1.65918e+02 2.85065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35752e+04 -2.41364e+03 -1.48406e+05 5.90363e+02 -1.35694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51478e+04 -8.05462e+04 1.30133e+06 3.03614e+02 -9.65789e+01 Constr. rmsd 3.10624e-06 DD step 43719999 vol min/aver 0.344 load imb.: force 5.4% pme mesh/force 1.230 Step Time 43720000 87440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32677e+03 2.41457e+04 1.68609e+04 1.86017e+02 2.80528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34783e+04 -2.37028e+03 -1.48615e+05 6.19111e+02 -1.35520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47580e+04 -8.07616e+04 1.30148e+06 3.01468e+02 -1.09426e+02 Constr. rmsd 3.24504e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43724999 vol min/aver 0.317! load imb.: force 7.9% pme mesh/force 1.250 Step Time 43725000 87450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36745e+03 2.39712e+04 1.68323e+04 1.81420e+02 2.85544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37643e+04 -2.43232e+03 -1.47966e+05 6.03160e+02 -1.35351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57050e+04 -7.96463e+04 1.30161e+06 3.06682e+02 4.60503e+02 Constr. rmsd 3.13087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43729999 vol min/aver 0.340! load imb.: force 10.3% pme mesh/force 1.230 Step Time 43730000 87460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38665e+03 2.40624e+04 1.67671e+04 1.75993e+02 2.69263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35347e+04 -2.36734e+03 -1.48319e+05 6.18409e+02 -1.35517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41552e+04 -8.13622e+04 1.30192e+06 2.98149e+02 -1.32086e+02 Constr. rmsd 3.05725e-06 DD step 43734999 vol min/aver 0.331 load imb.: force 10.0% pme mesh/force 1.230 Step Time 43735000 87470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20790e+03 2.39095e+04 1.66771e+04 1.56378e+02 2.79519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35673e+04 -1.47441e+03 -1.49211e+05 5.93647e+02 -1.35913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50849e+04 -8.08281e+04 1.30211e+06 3.03268e+02 1.62804e+02 Constr. rmsd 3.26811e-06 DD step 43739999 vol min/aver 0.362 load imb.: force 6.6% pme mesh/force 1.232 Step Time 43740000 87480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38789e+03 2.39387e+04 1.67909e+04 1.71001e+02 2.72573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32385e+04 -2.09482e+03 -1.49174e+05 6.01838e+02 -1.35892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49467e+04 -8.09448e+04 1.30223e+06 3.02507e+02 4.27849e+00 Constr. rmsd 3.25313e-06 DD step 43744999 vol min/aver 0.348 load imb.: force 4.6% pme mesh/force 1.208 Step Time 43745000 87490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51988e+03 2.40509e+04 1.64977e+04 1.56294e+02 2.85389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31319e+04 -2.57217e+03 -1.48697e+05 6.16649e+02 -1.35706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51352e+04 -8.05709e+04 1.30235e+06 3.03545e+02 2.22190e+02 Constr. rmsd 3.25721e-06 DD step 43749999 vol min/aver 0.355 load imb.: force 7.6% pme mesh/force 1.178 Step Time 43750000 87500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44633e+03 2.39495e+04 1.69163e+04 2.05124e+02 2.80370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33828e+04 -2.39401e+03 -1.48322e+05 5.82248e+02 -1.35195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49891e+04 -8.02063e+04 1.30258e+06 3.02740e+02 5.28741e+01 Constr. rmsd 3.21907e-06 DD step 43754999 vol min/aver 0.368 load imb.: force 5.7% pme mesh/force 1.191 Step Time 43755000 87510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34236e+03 2.42295e+04 1.68563e+04 1.41445e+02 2.78819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30380e+04 -2.06808e+03 -1.48949e+05 5.91485e+02 -1.35106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52597e+04 -7.98463e+04 1.30247e+06 3.04230e+02 1.61075e+02 Constr. rmsd 3.11601e-06 DD step 43759999 vol min/aver 0.414 load imb.: force 6.5% pme mesh/force 1.230 Step Time 43760000 87520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44887e+03 2.37054e+04 1.67745e+04 1.86931e+02 2.81377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30964e+04 -2.23287e+03 -1.48544e+05 5.91979e+02 -1.35352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47562e+04 -8.05953e+04 1.30275e+06 3.01458e+02 2.14146e+01 Constr. rmsd 3.03932e-06 DD step 43764999 vol min/aver 0.337 load imb.: force 6.0% pme mesh/force 1.207 Step Time 43765000 87530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31443e+03 2.43524e+04 1.68151e+04 2.08406e+02 2.76017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32468e+04 -2.36502e+03 -1.48577e+05 6.07259e+02 -1.35131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49449e+04 -8.01861e+04 1.30283e+06 3.02497e+02 -4.50243e+02 Constr. rmsd 3.17663e-06 DD step 43769999 vol min/aver 0.346 load imb.: force 4.4% pme mesh/force 1.201 Step Time 43770000 87540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40730e+03 2.41029e+04 1.67486e+04 2.17327e+02 2.71925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30824e+04 -2.41895e+03 -1.48741e+05 5.74097e+02 -1.35473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47931e+04 -8.06800e+04 1.30317e+06 3.01661e+02 -3.56491e+02 Constr. rmsd 3.14946e-06 DD step 43774999 vol min/aver 0.324 load imb.: force 8.7% pme mesh/force 1.174 Step Time 43775000 87550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42976e+03 2.37375e+04 1.68517e+04 1.69193e+02 2.82434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29972e+04 -1.85438e+03 -1.49437e+05 5.90335e+02 -1.35686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46964e+04 -8.09893e+04 1.30318e+06 3.01129e+02 4.47499e+02 Constr. rmsd 2.99156e-06 DD step 43779999 vol min/aver 0.322 load imb.: force 6.3% pme mesh/force 1.183 Step Time 43780000 87560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40742e+03 2.39096e+04 1.66582e+04 1.46716e+02 2.79277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30049e+04 -1.84847e+03 -1.49875e+05 5.59475e+02 -1.36254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50607e+04 -8.11935e+04 1.30336e+06 3.03134e+02 -2.14057e+02 Constr. rmsd 3.21599e-06 DD step 43784999 vol min/aver 0.324 load imb.: force 5.8% pme mesh/force 1.175 Step Time 43785000 87570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41253e+03 2.40249e+04 1.68135e+04 1.87576e+02 2.79412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35080e+04 -2.19705e+03 -1.49057e+05 5.94579e+02 -1.35935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41961e+04 -8.17386e+04 1.30344e+06 2.98375e+02 -3.98497e+02 Constr. rmsd 3.01896e-06 DD step 43789999 vol min/aver 0.327 load imb.: force 7.8% pme mesh/force 1.236 Step Time 43790000 87580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43704e+03 2.39815e+04 1.68967e+04 1.41425e+02 2.85897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30714e+04 -2.89959e+03 -1.47459e+05 5.73846e+02 -1.34541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56964e+04 -7.88444e+04 1.30359e+06 3.06634e+02 -2.70310e+02 Constr. rmsd 3.22237e-06 DD step 43794999 vol min/aver 0.382 load imb.: force 5.3% pme mesh/force 1.237 Step Time 43795000 87590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56413e+03 2.40581e+04 1.67771e+04 1.58462e+02 2.78648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31945e+04 -2.32844e+03 -1.47946e+05 5.96108e+02 -1.34528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52260e+04 -7.93025e+04 1.30381e+06 3.04045e+02 -3.53965e+02 Constr. rmsd 3.31410e-06 DD step 43799999 vol min/aver 0.345 load imb.: force 7.5% pme mesh/force 1.234 Step Time 43800000 87600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48516e+03 2.43261e+04 1.67735e+04 1.56066e+02 2.77949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34979e+04 -2.13896e+03 -1.48436e+05 5.30241e+02 -1.35022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56075e+04 -7.94147e+04 1.30390e+06 3.06145e+02 -2.35746e+02 Constr. rmsd 3.19337e-06 DD step 43804999 vol min/aver 0.348 load imb.: force 6.2% pme mesh/force 1.235 Step Time 43805000 87610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22169e+03 2.45262e+04 1.66374e+04 1.75715e+02 2.89914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31368e+04 -2.56565e+03 -1.49112e+05 5.67909e+02 -1.35787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49634e+04 -8.08233e+04 1.30426e+06 3.02599e+02 3.26684e+02 Constr. rmsd 3.02768e-06 DD step 43809999 vol min/aver 0.328 load imb.: force 5.6% pme mesh/force 1.215 Step Time 43810000 87620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29502e+03 2.38526e+04 1.68379e+04 1.59938e+02 2.85170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30533e+04 -1.60078e+03 -1.49795e+05 5.53801e+02 -1.35898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52594e+04 -8.06384e+04 1.30457e+06 3.04228e+02 4.12037e+02 Constr. rmsd 3.23212e-06 DD step 43814999 vol min/aver 0.341 load imb.: force 6.6% pme mesh/force 1.234 Step Time 43815000 87630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43105e+03 2.42745e+04 1.66723e+04 1.29349e+02 2.80577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31852e+04 -2.30557e+03 -1.48949e+05 5.83027e+02 -1.35544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47311e+04 -8.08127e+04 1.30448e+06 3.01320e+02 9.97029e+01 Constr. rmsd 3.12674e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43819999 vol min/aver 0.341! load imb.: force 6.1% pme mesh/force 1.218 Step Time 43820000 87640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38960e+03 2.37103e+04 1.68450e+04 1.88005e+02 2.92190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31116e+04 -1.63656e+03 -1.49915e+05 5.92968e+02 -1.36016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45347e+04 -8.14812e+04 1.30458e+06 3.00239e+02 2.55317e+02 Constr. rmsd 3.11358e-06 DD step 43824999 vol min/aver 0.349 load imb.: force 7.0% pme mesh/force 1.237 Step Time 43825000 87650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33512e+03 2.41895e+04 1.67906e+04 1.86990e+02 2.82550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33243e+04 -2.67793e+03 -1.47194e+05 5.76845e+02 -1.34292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50494e+04 -7.92424e+04 1.30475e+06 3.03073e+02 1.47501e+02 Constr. rmsd 3.14599e-06 DD step 43829999 vol min/aver 0.381 load imb.: force 6.4% pme mesh/force 1.235 Step Time 43830000 87660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48052e+03 2.44005e+04 1.67715e+04 1.93768e+02 2.63533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32682e+04 -2.34629e+03 -1.49263e+05 5.60579e+02 -1.35835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52984e+04 -8.05369e+04 1.30516e+06 3.04443e+02 -3.22493e+02 Constr. rmsd 3.21771e-06 DD step 43834999 vol min/aver 0.386 load imb.: force 11.0% pme mesh/force 1.209 Step Time 43835000 87670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37069e+03 2.39670e+04 1.68644e+04 1.42950e+02 2.76328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33930e+04 -2.22852e+03 -1.48997e+05 5.78235e+02 -1.35932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49806e+04 -8.09512e+04 1.30530e+06 3.02693e+02 1.65206e+02 Constr. rmsd 3.24011e-06 DD step 43839999 vol min/aver 0.350 load imb.: force 5.1% pme mesh/force 1.234 Step Time 43840000 87680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30836e+03 2.37255e+04 1.68138e+04 1.93632e+02 2.89130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34934e+04 -1.60706e+03 -1.49022e+05 5.54074e+02 -1.35636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49747e+04 -8.06613e+04 1.30556e+06 3.02661e+02 9.95862e+02 Constr. rmsd 3.24508e-06 DD step 43844999 vol min/aver 0.374 load imb.: force 8.4% pme mesh/force 1.200 Step Time 43845000 87690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37562e+03 2.40487e+04 1.68123e+04 1.78744e+02 2.76175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34463e+04 -1.70916e+03 -1.49904e+05 5.98712e+02 -1.36283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55275e+04 -8.07559e+04 1.30573e+06 3.05705e+02 -1.19186e+01 Constr. rmsd 3.17397e-06 DD step 43849999 vol min/aver 0.386 load imb.: force 5.3% pme mesh/force 1.230 Step Time 43850000 87700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42459e+03 2.40049e+04 1.66857e+04 1.80385e+02 2.89523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30420e+04 -2.87064e+03 -1.48163e+05 5.53952e+02 -1.35331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53322e+04 -7.99989e+04 1.30571e+06 3.04629e+02 -2.41204e+02 Constr. rmsd 3.23368e-06 DD step 43854999 vol min/aver 0.384 load imb.: force 6.2% pme mesh/force 1.204 Step Time 43855000 87710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30057e+03 2.38492e+04 1.67454e+04 1.65162e+02 2.85201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29677e+04 -2.57127e+03 -1.48923e+05 5.80039e+02 -1.35969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48300e+04 -8.11393e+04 1.30569e+06 3.01865e+02 -4.45504e+01 Constr. rmsd 3.16934e-06 DD step 43859999 vol min/aver 0.520 load imb.: force 5.9% pme mesh/force 1.222 Step Time 43860000 87720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33744e+03 2.44502e+04 1.67645e+04 1.68284e+02 2.79268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27822e+04 -2.38205e+03 -1.48471e+05 5.93030e+02 -1.34529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56668e+04 -7.88619e+04 1.30595e+06 3.06471e+02 1.14903e+02 Constr. rmsd 3.13446e-06 DD step 43864999 vol min/aver 0.428 load imb.: force 6.2% pme mesh/force 1.198 Step Time 43865000 87730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46760e+03 2.38311e+04 1.68473e+04 1.49705e+02 2.88830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28825e+04 -1.01338e+03 -1.50527e+05 5.91038e+02 -1.35648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48805e+04 -8.07677e+04 1.30617e+06 3.02143e+02 4.32789e+02 Constr. rmsd 3.11372e-06 DD step 43869999 vol min/aver 0.503 load imb.: force 6.0% pme mesh/force 1.222 Step Time 43870000 87740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48558e+03 2.37191e+04 1.67213e+04 1.65900e+02 2.87279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29386e+04 -1.77892e+03 -1.49753e+05 5.82885e+02 -1.35923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54143e+04 -8.05086e+04 1.30623e+06 3.05081e+02 -8.21831e+00 Constr. rmsd 3.26210e-06 DD step 43874999 vol min/aver 0.376 load imb.: force 10.9% pme mesh/force 1.195 Step Time 43875000 87750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34644e+03 2.36890e+04 1.69529e+04 1.85932e+02 2.87603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28554e+04 -2.24613e+03 -1.49429e+05 5.86751e+02 -1.35893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55364e+04 -8.03568e+04 1.30636e+06 3.05753e+02 -1.45565e+02 Constr. rmsd 3.16692e-06 DD step 43879999 vol min/aver 0.377 load imb.: force 5.3% pme mesh/force 1.227 Step Time 43880000 87760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36534e+03 2.35754e+04 1.66852e+04 1.18771e+02 2.84812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28298e+04 -1.76483e+03 -1.50079e+05 5.57418e+02 -1.36523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40851e+04 -8.24382e+04 1.30670e+06 2.97763e+02 5.28021e+02 Constr. rmsd 3.21874e-06 DD step 43884999 vol min/aver 0.470 load imb.: force 10.0% pme mesh/force 1.210 Step Time 43885000 87770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27553e+03 2.39266e+04 1.66326e+04 1.72216e+02 2.82545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31623e+04 -1.72396e+03 -1.49405e+05 5.69101e+02 -1.35890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51675e+04 -8.07220e+04 1.30680e+06 3.03723e+02 1.26516e+02 Constr. rmsd 3.22711e-06 DD step 43889999 vol min/aver 0.517 load imb.: force 6.9% pme mesh/force 1.213 Step Time 43890000 87780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36406e+03 2.38323e+04 1.67015e+04 1.65232e+02 2.70963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30086e+04 -2.61635e+03 -1.49713e+05 5.82449e+02 -1.36983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49505e+04 -8.20328e+04 1.30710e+06 3.02528e+02 -9.64153e+01 Constr. rmsd 3.29828e-06 DD step 43894999 vol min/aver 0.483 load imb.: force 7.5% pme mesh/force 1.218 Step Time 43895000 87790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19353e+03 2.39849e+04 1.64755e+04 1.73736e+02 2.88643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30473e+04 -1.69926e+03 -1.50150e+05 5.47217e+02 -1.36636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52863e+04 -8.13492e+04 1.30698e+06 3.04376e+02 3.72392e+02 Constr. rmsd 3.14660e-06 DD step 43899999 vol min/aver 0.393 load imb.: force 7.3% pme mesh/force 1.176 Step Time 43900000 87800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39151e+03 2.41621e+04 1.67132e+04 1.78006e+02 2.71851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32540e+04 -2.72670e+03 -1.48384e+05 5.86705e+02 -1.35615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43235e+04 -8.12911e+04 1.30721e+06 2.99076e+02 -3.11932e+02 Constr. rmsd 3.21971e-06 DD step 43904999 vol min/aver 0.369 load imb.: force 5.4% pme mesh/force 1.190 Step Time 43905000 87810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29708e+03 2.39052e+04 1.67062e+04 1.97953e+02 2.75436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33020e+04 -2.29423e+03 -1.49219e+05 5.41559e+02 -1.36413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51886e+04 -8.12241e+04 1.30758e+06 3.03839e+02 4.16913e+01 Constr. rmsd 3.25690e-06 DD step 43909999 vol min/aver 0.331 load imb.: force 6.7% pme mesh/force 1.226 Step Time 43910000 87820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50980e+03 2.41624e+04 1.68983e+04 1.46423e+02 2.84705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31747e+04 -2.75323e+03 -1.48162e+05 5.70043e+02 -1.34956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54779e+04 -7.94785e+04 1.30752e+06 3.05432e+02 -3.27452e+02 Constr. rmsd 3.16089e-06 DD step 43914999 vol min/aver 0.326 load imb.: force 6.8% pme mesh/force 1.209 Step Time 43915000 87830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34466e+03 2.42879e+04 1.65811e+04 1.75829e+02 2.80107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32270e+04 -1.96765e+03 -1.49381e+05 6.04096e+02 -1.35781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56338e+04 -8.01474e+04 1.30776e+06 3.06290e+02 -1.74790e+02 Constr. rmsd 3.28334e-06 Writing checkpoint, step 43915800 at Wed Mar 8 03:27:19 2023 DD step 43919999 vol min/aver 0.335 load imb.: force 5.8% pme mesh/force 1.205 Step Time 43920000 87840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37516e+03 2.40645e+04 1.69072e+04 1.95539e+02 2.96288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29989e+04 -1.81540e+03 -1.49298e+05 5.69876e+02 -1.35037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56135e+04 -7.94238e+04 1.30796e+06 3.06178e+02 3.55296e+02 Constr. rmsd 3.17901e-06 DD step 43924999 vol min/aver 0.321 load imb.: force 9.2% pme mesh/force 1.222 Step Time 43925000 87850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44363e+03 2.37827e+04 1.69007e+04 1.74820e+02 2.71792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33263e+04 -2.00660e+03 -1.48685e+05 5.67687e+02 -1.35431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48103e+04 -8.06204e+04 1.30789e+06 3.01756e+02 -8.62938e+01 Constr. rmsd 3.16241e-06 DD step 43929999 vol min/aver 0.375 load imb.: force 5.6% pme mesh/force 1.206 Step Time 43930000 87860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34999e+03 2.37307e+04 1.67796e+04 1.54090e+02 2.73838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31933e+04 -2.20366e+03 -1.49274e+05 5.51021e+02 -1.36367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43796e+04 -8.19874e+04 1.30822e+06 2.99385e+02 -5.70567e+02 Constr. rmsd 2.93353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43934999 vol min/aver 0.294! load imb.: force 7.0% pme mesh/force 1.140 Step Time 43935000 87870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28644e+03 2.44582e+04 1.67301e+04 1.82432e+02 2.69177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34761e+04 -2.52811e+03 -1.48301e+05 5.75629e+02 -1.35380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53287e+04 -8.00517e+04 1.30837e+06 3.04610e+02 -1.28034e+02 Constr. rmsd 3.27121e-06 DD step 43939999 vol min/aver 0.349 load imb.: force 6.9% pme mesh/force 1.220 Step Time 43940000 87880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39344e+03 2.40912e+04 1.66901e+04 1.43901e+02 2.89748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29820e+04 -2.34813e+03 -1.49149e+05 5.80721e+02 -1.35682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48280e+04 -8.08542e+04 1.30846e+06 3.01853e+02 -3.38133e+01 Constr. rmsd 3.16961e-06 DD step 43944999 vol min/aver 0.346 load imb.: force 5.1% pme mesh/force 1.215 Step Time 43945000 87890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25931e+03 2.42967e+04 1.69215e+04 1.51915e+02 2.84112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30974e+04 -1.55040e+03 -1.49435e+05 5.87714e+02 -1.35025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52418e+04 -7.97833e+04 1.30855e+06 3.04132e+02 3.68234e+02 Constr. rmsd 3.24570e-06 DD step 43949999 vol min/aver 0.354 load imb.: force 5.4% pme mesh/force 1.206 Step Time 43950000 87900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38113e+03 2.43000e+04 1.68229e+04 1.68750e+02 2.78757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34486e+04 -1.80838e+03 -1.48879e+05 5.74953e+02 -1.35101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52354e+04 -7.98654e+04 1.30872e+06 3.04097e+02 9.39253e+01 Constr. rmsd 3.14001e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43954999 vol min/aver 0.303! load imb.: force 6.9% pme mesh/force 1.198 Step Time 43955000 87910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47658e+03 2.42166e+04 1.68034e+04 1.76647e+02 2.81938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30877e+04 -2.45159e+03 -1.47406e+05 5.84059e+02 -1.33868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55526e+04 -7.83157e+04 1.30896e+06 3.05843e+02 3.15774e+01 Constr. rmsd 3.19828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43959999 vol min/aver 0.294! load imb.: force 9.6% pme mesh/force 1.227 Step Time 43960000 87920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19672e+03 2.40736e+04 1.68469e+04 1.66659e+02 2.87985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29916e+04 -2.39492e+03 -1.47980e+05 6.02839e+02 -1.34600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56878e+04 -7.89121e+04 1.30899e+06 3.06587e+02 2.34201e+02 Constr. rmsd 3.12093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43964999 vol min/aver 0.301! load imb.: force 7.1% pme mesh/force 1.232 Step Time 43965000 87930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31095e+03 2.42478e+04 1.67017e+04 1.72865e+02 2.78399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34534e+04 -2.02823e+03 -1.49211e+05 6.12202e+02 -1.35863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56969e+04 -8.01660e+04 1.30918e+06 3.06637e+02 -1.96960e+02 Constr. rmsd 3.34589e-06 DD step 43969999 vol min/aver 0.312 load imb.: force 5.2% pme mesh/force 1.255 Step Time 43970000 87940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34757e+03 2.42013e+04 1.66012e+04 1.53807e+02 2.78753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26714e+04 -2.54482e+03 -1.48522e+05 5.97662e+02 -1.35049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53776e+04 -7.96717e+04 1.30933e+06 3.04879e+02 -1.24349e+02 Constr. rmsd 3.21714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43974999 vol min/aver 0.314! load imb.: force 7.5% pme mesh/force 1.227 Step Time 43975000 87950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31262e+03 2.38689e+04 1.65373e+04 1.70658e+02 2.85644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32022e+04 -2.53036e+03 -1.49047e+05 5.90354e+02 -1.36443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45483e+04 -8.18951e+04 1.30963e+06 3.00314e+02 -2.85462e+02 Constr. rmsd 3.20258e-06 DD step 43979999 vol min/aver 0.347 load imb.: force 4.8% pme mesh/force 1.198 Step Time 43980000 87960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36492e+03 2.40430e+04 1.65924e+04 1.62775e+02 2.76521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33011e+04 -2.44370e+03 -1.49396e+05 5.90921e+02 -1.36622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43653e+04 -8.22567e+04 1.30976e+06 2.99306e+02 -6.88372e+02 Constr. rmsd 3.12959e-06 DD step 43984999 vol min/aver 0.399 load imb.: force 8.2% pme mesh/force 1.212 Step Time 43985000 87970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45704e+03 2.41790e+04 1.66979e+04 2.08537e+02 2.76191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28797e+04 -1.84117e+03 -1.50120e+05 6.23129e+02 -1.35913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52987e+04 -8.06141e+04 1.30983e+06 3.04445e+02 2.87899e+02 Constr. rmsd 3.14464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 43989999 vol min/aver 0.357! load imb.: force 8.2% pme mesh/force 1.198 Step Time 43990000 87980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51580e+03 2.41905e+04 1.65754e+04 1.66390e+02 2.81708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28525e+04 -2.46055e+03 -1.48797e+05 6.00777e+02 -1.35244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47772e+04 -8.04671e+04 1.31002e+06 3.01574e+02 -1.89172e+01 Constr. rmsd 3.18961e-06 DD step 43994999 vol min/aver 0.421 load imb.: force 7.9% pme mesh/force 1.216 Step Time 43995000 87990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43264e+03 2.39798e+04 1.66131e+04 1.86700e+02 2.81417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30319e+04 -2.12349e+03 -1.48665e+05 6.35324e+02 -1.35159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51077e+04 -8.00513e+04 1.31006e+06 3.03393e+02 -3.09405e+02 Constr. rmsd 3.14726e-06 DD step 43999999 vol min/aver 0.425 load imb.: force 8.8% pme mesh/force 1.225 Step Time 44000000 88000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44850e+03 2.38232e+04 1.66345e+04 2.05774e+02 2.70721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33700e+04 -2.07232e+03 -1.49099e+05 5.92560e+02 -1.36130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47173e+04 -8.14122e+04 1.31030e+06 3.01244e+02 3.16677e+02 Constr. rmsd 3.05408e-06 DD step 44004999 vol min/aver 0.323 load imb.: force 7.6% pme mesh/force 1.206 Step Time 44005000 88010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36357e+03 2.42578e+04 1.69012e+04 1.66872e+02 2.89268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32982e+04 -2.27676e+03 -1.48767e+05 6.18789e+02 -1.35141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42064e+04 -8.09342e+04 1.31061e+06 2.98431e+02 -1.00420e+02 Constr. rmsd 3.12530e-06 DD step 44009999 vol min/aver 0.365 load imb.: force 6.2% pme mesh/force 1.195 Step Time 44010000 88020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39926e+03 2.39964e+04 1.67405e+04 1.86235e+02 2.75314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30236e+04 -1.88969e+03 -1.48639e+05 5.83622e+02 -1.34893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50279e+04 -7.98647e+04 1.31075e+06 3.02954e+02 2.93902e+02 Constr. rmsd 3.06572e-06 DD step 44014999 vol min/aver 0.353 load imb.: force 7.3% pme mesh/force 1.183 Step Time 44015000 88030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50937e+03 2.37529e+04 1.68352e+04 1.46702e+02 2.85300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32067e+04 -1.97176e+03 -1.49323e+05 6.15385e+02 -1.35789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55038e+04 -8.02851e+04 1.31083e+06 3.05574e+02 2.65980e+02 Constr. rmsd 3.14011e-06 DD step 44019999 vol min/aver 0.371 load imb.: force 5.2% pme mesh/force 1.192 Step Time 44020000 88040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30908e+03 2.37182e+04 1.65828e+04 1.31352e+02 2.79763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33163e+04 -1.80214e+03 -1.49542e+05 5.90153e+02 -1.36531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49867e+04 -8.15443e+04 1.31103e+06 3.02727e+02 3.09402e+02 Constr. rmsd 3.32091e-06 DD step 44024999 vol min/aver 0.342 load imb.: force 6.5% pme mesh/force 1.162 Step Time 44025000 88050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36683e+03 2.40844e+04 1.67529e+04 1.94586e+02 2.80748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30060e+04 -1.94797e+03 -1.49374e+05 5.92666e+02 -1.35529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51955e+04 -8.03338e+04 1.31128e+06 3.03877e+02 -2.54118e+01 Constr. rmsd 3.25903e-06 DD step 44029999 vol min/aver 0.338 load imb.: force 8.0% pme mesh/force 1.223 Step Time 44030000 88060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35431e+03 2.44157e+04 1.66208e+04 2.02631e+02 2.77576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32211e+04 -2.11266e+03 -1.48871e+05 5.83558e+02 -1.35252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49428e+04 -8.03093e+04 1.31157e+06 3.02485e+02 1.26143e+02 Constr. rmsd 3.33274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44034999 vol min/aver 0.339! load imb.: force 6.9% pme mesh/force 1.189 Step Time 44035000 88070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38311e+03 2.40932e+04 1.64879e+04 1.88207e+02 2.77900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31446e+04 -1.99250e+03 -1.49471e+05 6.37360e+02 -1.36039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48646e+04 -8.11743e+04 1.31186e+06 3.02055e+02 1.12905e+01 Constr. rmsd 3.18283e-06 DD step 44039999 vol min/aver 0.336 load imb.: force 6.8% pme mesh/force 1.212 Step Time 44040000 88080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39312e+03 2.40358e+04 1.68756e+04 1.57091e+02 2.99311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29574e+04 -1.64591e+03 -1.49719e+05 5.99751e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56389e+04 -7.96287e+04 1.31180e+06 3.06318e+02 3.83156e+02 Constr. rmsd 3.31091e-06 DD step 44044999 vol min/aver 0.367 load imb.: force 6.3% pme mesh/force 1.255 Step Time 44045000 88090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28538e+03 2.39459e+04 1.67726e+04 2.01723e+02 2.88695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30079e+04 -1.37001e+03 -1.50285e+05 5.52753e+02 -1.36018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48428e+04 -8.11749e+04 1.31183e+06 3.01935e+02 4.30842e+02 Constr. rmsd 3.12982e-06 DD step 44049999 vol min/aver 0.340 load imb.: force 8.7% pme mesh/force 1.211 Step Time 44050000 88100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45995e+03 2.41739e+04 1.67508e+04 1.60821e+02 2.72923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36381e+04 -2.08507e+03 -1.48577e+05 5.82970e+02 -1.35442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51369e+04 -8.03055e+04 1.31195e+06 3.03554e+02 1.24976e+02 Constr. rmsd 3.21159e-06 DD step 44054999 vol min/aver 0.352 load imb.: force 7.5% pme mesh/force 1.253 Step Time 44055000 88110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34969e+03 2.38433e+04 1.67494e+04 1.63801e+02 2.87130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35894e+04 -2.06828e+03 -1.48409e+05 5.66493e+02 -1.35523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45307e+04 -8.09924e+04 1.31220e+06 3.00217e+02 4.43724e+02 Constr. rmsd 3.01459e-06 DD step 44059999 vol min/aver 0.305 load imb.: force 6.1% pme mesh/force 1.234 Step Time 44060000 88120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53858e+03 2.41945e+04 1.66366e+04 1.48512e+02 2.80272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34339e+04 -2.12482e+03 -1.48704e+05 5.66942e+02 -1.35375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44273e+04 -8.09475e+04 1.31235e+06 2.99647e+02 6.34586e+00 Constr. rmsd 3.03880e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44064999 vol min/aver 0.303! load imb.: force 7.1% pme mesh/force 1.209 Step Time 44065000 88130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28067e+03 2.38809e+04 1.67248e+04 1.65026e+02 2.79596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31659e+04 -2.18390e+03 -1.49587e+05 5.40431e+02 -1.36549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49961e+04 -8.15527e+04 1.31264e+06 3.02779e+02 -3.21384e+02 Constr. rmsd 3.12461e-06 DD step 44069999 vol min/aver 0.312 load imb.: force 9.3% pme mesh/force 1.210 Step Time 44070000 88140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61622e+03 2.39065e+04 1.68163e+04 1.90403e+02 2.92306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32278e+04 -2.48610e+03 -1.48594e+05 5.62459e+02 -1.35293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51752e+04 -8.01176e+04 1.31275e+06 3.03765e+02 -1.04251e+02 Constr. rmsd 3.23308e-06 DD step 44074999 vol min/aver 0.336 load imb.: force 6.2% pme mesh/force 1.197 Step Time 44075000 88150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36312e+03 2.39964e+04 1.68144e+04 1.58631e+02 2.94803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32886e+04 -2.51191e+03 -1.48011e+05 6.17949e+02 -1.34913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51456e+04 -7.97669e+04 1.31266e+06 3.03602e+02 1.36384e+02 Constr. rmsd 3.13341e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44079999 vol min/aver 0.360! load imb.: force 7.6% pme mesh/force 1.190 Step Time 44080000 88160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43506e+03 2.43525e+04 1.67776e+04 1.51466e+02 2.73212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38630e+04 -1.68135e+03 -1.47940e+05 5.85813e+02 -1.34449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50521e+04 -7.93972e+04 1.31283e+06 3.03087e+02 1.29902e+02 Constr. rmsd 3.23714e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44084999 vol min/aver 0.328! load imb.: force 5.6% pme mesh/force 1.227 Step Time 44085000 88170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41467e+03 2.39142e+04 1.67533e+04 1.52543e+02 2.87712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34706e+04 -2.05021e+03 -1.48113e+05 6.23107e+02 -1.34899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44825e+04 -8.04162e+04 1.31291e+06 2.99952e+02 -1.58294e+02 Constr. rmsd 3.22458e-06 DD step 44089999 vol min/aver 0.354 load imb.: force 5.1% pme mesh/force 1.200 Step Time 44090000 88180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24662e+03 2.41048e+04 1.67108e+04 1.81327e+02 2.82486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35567e+04 -2.58674e+03 -1.47517e+05 6.17394e+02 -1.34975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45179e+04 -8.04570e+04 1.31322e+06 3.00146e+02 -1.27163e+02 Constr. rmsd 2.98168e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44094999 vol min/aver 0.301! load imb.: force 4.6% pme mesh/force 1.226 Step Time 44095000 88190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38892e+03 2.43209e+04 1.69635e+04 1.53421e+02 2.83585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36856e+04 -2.14588e+03 -1.47926e+05 5.54180e+02 -1.34541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58589e+04 -7.86823e+04 1.31334e+06 3.07529e+02 2.58070e+02 Constr. rmsd 3.27637e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44099999 vol min/aver 0.358! load imb.: force 5.8% pme mesh/force 1.214 Step Time 44100000 88200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32390e+03 2.40241e+04 1.67113e+04 1.80882e+02 2.88059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35649e+04 -1.26095e+03 -1.49181e+05 5.66823e+02 -1.35320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45403e+04 -8.07792e+04 1.31380e+06 3.00270e+02 5.91157e+02 Constr. rmsd 3.07443e-06 DD step 44104999 vol min/aver 0.320 load imb.: force 11.8% pme mesh/force 1.172 Step Time 44105000 88210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35281e+03 2.41252e+04 1.69404e+04 1.60300e+02 2.92105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38512e+04 -2.47702e+03 -1.48992e+05 5.28156e+02 -1.36293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49649e+04 -8.13277e+04 1.31397e+06 3.02607e+02 -2.41004e+02 Constr. rmsd 3.17612e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44109999 vol min/aver 0.298! load imb.: force 8.0% pme mesh/force 1.173 Step Time 44110000 88220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45492e+03 2.36483e+04 1.66552e+04 1.46094e+02 2.83685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36363e+04 -2.40440e+03 -1.48263e+05 5.43172e+02 -1.36019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56568e+04 -8.03620e+04 1.31392e+06 3.06417e+02 -2.03555e+02 Constr. rmsd 3.14402e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44114999 vol min/aver 0.308! load imb.: force 8.6% pme mesh/force 1.166 Step Time 44115000 88230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31029e+03 2.41495e+04 1.68623e+04 1.68542e+02 2.79539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36108e+04 -2.82118e+03 -1.47505e+05 5.80426e+02 -1.35071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53870e+04 -7.96836e+04 1.31399e+06 3.04931e+02 -4.01702e+02 Constr. rmsd 3.18713e-06 DD step 44119999 vol min/aver 0.338 load imb.: force 7.2% pme mesh/force 1.186 Step Time 44120000 88240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09670e+03 2.42605e+04 1.68720e+04 2.07836e+02 2.94832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32994e+04 -3.01029e+03 -1.48197e+05 5.48480e+02 -1.35573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52736e+04 -8.02991e+04 1.31441e+06 3.04307e+02 6.18650e+02 Constr. rmsd 3.07146e-06 DD step 44124999 vol min/aver 0.332 load imb.: force 11.1% pme mesh/force 1.191 Step Time 44125000 88250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48130e+03 2.38852e+04 1.68447e+04 2.12676e+02 2.84221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34145e+04 -2.36390e+03 -1.49169e+05 5.57023e+02 -1.36124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43118e+04 -8.18123e+04 1.31433e+06 2.99012e+02 -3.03188e+02 Constr. rmsd 3.19750e-06 DD step 44129999 vol min/aver 0.350 load imb.: force 6.2% pme mesh/force 1.178 Step Time 44130000 88260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44150e+03 2.39356e+04 1.68185e+04 1.46931e+02 2.88241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33708e+04 -2.10372e+03 -1.49263e+05 5.51559e+02 -1.35961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47593e+04 -8.12017e+04 1.31455e+06 3.01475e+02 -1.97750e+02 Constr. rmsd 3.13730e-06 DD step 44134999 vol min/aver 0.311 load imb.: force 4.7% pme mesh/force 1.225 Step Time 44135000 88270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36339e+03 2.41477e+04 1.66897e+04 1.77792e+02 2.84878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34589e+04 -1.85093e+03 -1.49256e+05 5.85446e+02 -1.35753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43597e+04 -8.13932e+04 1.31461e+06 2.99275e+02 -2.21782e+02 Constr. rmsd 3.07354e-06 DD step 44139999 vol min/aver 0.343 load imb.: force 5.0% pme mesh/force 1.199 Step Time 44140000 88280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50997e+03 2.35181e+04 1.69589e+04 1.43180e+02 2.85787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34434e+04 -1.90733e+03 -1.48756e+05 5.98174e+02 -1.35521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55719e+04 -7.99488e+04 1.31477e+06 3.05949e+02 1.87876e+02 Constr. rmsd 3.17816e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44144999 vol min/aver 0.314! load imb.: force 5.0% pme mesh/force 1.224 Step Time 44145000 88290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43212e+03 2.40820e+04 1.67405e+04 1.91151e+02 2.75971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29446e+04 -2.38889e+03 -1.48338e+05 5.54034e+02 -1.34912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46141e+04 -8.02978e+04 1.31477e+06 3.00676e+02 -5.12804e+02 Constr. rmsd 3.17449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44149999 vol min/aver 0.301! load imb.: force 5.1% pme mesh/force 1.236 Step Time 44150000 88300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21556e+03 2.39398e+04 1.68098e+04 1.52832e+02 2.78932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32574e+04 -2.07672e+03 -1.48669e+05 5.87704e+02 -1.35508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49866e+04 -8.05210e+04 1.31495e+06 3.02727e+02 3.52398e+02 Constr. rmsd 3.21190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44154999 vol min/aver 0.305! load imb.: force 8.6% pme mesh/force 1.193 Step Time 44155000 88310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31934e+03 2.37125e+04 1.69527e+04 1.59053e+02 2.82852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36033e+04 -2.46221e+03 -1.48030e+05 5.83219e+02 -1.35540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47870e+04 -8.07531e+04 1.31515e+06 3.01628e+02 -6.25758e+01 Constr. rmsd 3.13481e-06 DD step 44159999 vol min/aver 0.319 load imb.: force 6.1% pme mesh/force 1.218 Step Time 44160000 88320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33415e+03 2.40097e+04 1.68888e+04 1.50241e+02 2.98444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32054e+04 -2.26312e+03 -1.48818e+05 6.25476e+02 -1.35294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50976e+04 -8.01965e+04 1.31530e+06 3.03338e+02 1.43146e+02 Constr. rmsd 3.18440e-06 DD step 44164999 vol min/aver 0.310 load imb.: force 6.7% pme mesh/force 1.198 Step Time 44165000 88330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29644e+03 2.41526e+04 1.70032e+04 1.92572e+02 2.86523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32314e+04 -2.31588e+03 -1.48324e+05 5.83495e+02 -1.34777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53821e+04 -7.93952e+04 1.31517e+06 3.04904e+02 -4.88341e+02 Constr. rmsd 3.26265e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44169999 vol min/aver 0.325! load imb.: force 8.8% pme mesh/force 1.207 Step Time 44170000 88340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27455e+03 2.42957e+04 1.70547e+04 1.96044e+02 2.80705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34298e+04 -1.66308e+03 -1.48318e+05 6.20232e+02 -1.34162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51913e+04 -7.89710e+04 1.31541e+06 3.03854e+02 -9.52521e+01 Constr. rmsd 3.27954e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44174999 vol min/aver 0.321! load imb.: force 7.7% pme mesh/force 1.227 Step Time 44175000 88350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26499e+03 2.41836e+04 1.68711e+04 1.79213e+02 2.92673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32209e+04 -2.04518e+03 -1.48998e+05 5.68093e+02 -1.35270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42608e+04 -8.10096e+04 1.31575e+06 2.98731e+02 -2.05253e+02 Constr. rmsd 3.12726e-06 DD step 44179999 vol min/aver 0.315 load imb.: force 6.0% pme mesh/force 1.209 Step Time 44180000 88360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42692e+03 2.39644e+04 1.67858e+04 1.52077e+02 2.77681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36692e+04 -1.94764e+03 -1.49119e+05 5.63634e+02 -1.36067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47407e+04 -8.13258e+04 1.31589e+06 3.01373e+02 -4.95807e+02 Constr. rmsd 3.03986e-06 DD step 44184999 vol min/aver 0.325 load imb.: force 5.0% pme mesh/force 1.242 Step Time 44185000 88370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28670e+03 2.38591e+04 1.68154e+04 1.85654e+02 2.82030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36232e+04 -2.12073e+03 -1.48805e+05 5.93164e+02 -1.35989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60176e+04 -7.99712e+04 1.31626e+06 3.08403e+02 -2.38452e+02 Constr. rmsd 3.25873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44189999 vol min/aver 0.293! load imb.: force 8.0% pme mesh/force 1.211 Step Time 44190000 88380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46809e+03 2.35650e+04 1.65318e+04 1.62424e+02 2.78396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34644e+04 -1.83103e+03 -1.49742e+05 6.16379e+02 -1.36910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53624e+04 -8.15478e+04 1.31640e+06 3.04796e+02 -2.21731e+02 Constr. rmsd 3.28497e-06 DD step 44194999 vol min/aver 0.319 load imb.: force 4.4% pme mesh/force 1.214 Step Time 44195000 88390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42758e+03 2.39125e+04 1.67625e+04 1.46956e+02 2.90307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32831e+04 -2.20295e+03 -1.49008e+05 5.35423e+02 -1.35806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53980e+04 -8.04077e+04 1.31667e+06 3.04992e+02 2.22337e+02 Constr. rmsd 3.20512e-06 DD step 44199999 vol min/aver 0.330 load imb.: force 7.9% pme mesh/force 1.204 Step Time 44200000 88400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23294e+03 2.38295e+04 1.66619e+04 1.68186e+02 2.84266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31473e+04 -1.65648e+03 -1.50259e+05 6.43373e+02 -1.36684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45309e+04 -8.21533e+04 1.31694e+06 3.00218e+02 4.13069e+02 Constr. rmsd 3.06166e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44204999 vol min/aver 0.318! load imb.: force 5.2% pme mesh/force 1.224 Step Time 44205000 88410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27493e+03 2.39271e+04 1.68553e+04 1.68083e+02 2.91464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34089e+04 -1.64761e+03 -1.49598e+05 5.80953e+02 -1.35933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52403e+04 -8.06927e+04 1.31703e+06 3.04123e+02 4.94552e+02 Constr. rmsd 3.19112e-06 DD step 44209999 vol min/aver 0.341 load imb.: force 5.5% pme mesh/force 1.219 Step Time 44210000 88420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41668e+03 2.43919e+04 1.68034e+04 1.55149e+02 2.75717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36166e+04 -2.57881e+03 -1.47984e+05 5.63710e+02 -1.35091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53575e+04 -7.97339e+04 1.31712e+06 3.04769e+02 -2.76237e+02 Constr. rmsd 3.25495e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44214999 vol min/aver 0.322! load imb.: force 6.0% pme mesh/force 1.182 Step Time 44215000 88430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58307e+03 2.40886e+04 1.68044e+04 1.59782e+02 2.78201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34696e+04 -1.92699e+03 -1.49524e+05 6.23861e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53466e+04 -8.05327e+04 1.31737e+06 3.04709e+02 -1.49698e+02 Constr. rmsd 3.18431e-06 DD step 44219999 vol min/aver 0.315 load imb.: force 9.0% pme mesh/force 1.200 Step Time 44220000 88440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35303e+03 2.35864e+04 1.66214e+04 1.75105e+02 2.80000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29789e+04 -1.96705e+03 -1.49945e+05 6.06515e+02 -1.36749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49886e+04 -8.17602e+04 1.31749e+06 3.02738e+02 1.18339e+02 Constr. rmsd 3.07609e-06 DD step 44224999 vol min/aver 0.321 load imb.: force 5.4% pme mesh/force 1.234 Step Time 44225000 88450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44323e+03 2.40772e+04 1.69191e+04 1.67090e+02 2.76553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34642e+04 -2.36901e+03 -1.47982e+05 5.50707e+02 -1.34892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51179e+04 -7.97740e+04 1.31744e+06 3.03449e+02 2.57801e+02 Constr. rmsd 3.08875e-06 DD step 44229999 vol min/aver 0.367 load imb.: force 7.4% pme mesh/force 1.203 Step Time 44230000 88460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34409e+03 2.39532e+04 1.66852e+04 1.50918e+02 2.85619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27980e+04 -2.29026e+03 -1.49142e+05 6.47429e+02 -1.35593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49602e+04 -8.06331e+04 1.31790e+06 3.02582e+02 1.35189e+02 Constr. rmsd 3.16481e-06 DD step 44234999 vol min/aver 0.324 load imb.: force 7.1% pme mesh/force 1.221 Step Time 44235000 88470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43357e+03 2.38749e+04 1.66572e+04 1.70142e+02 2.81459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32400e+04 -2.00242e+03 -1.49700e+05 5.65032e+02 -1.36427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45773e+04 -8.18499e+04 1.31796e+06 3.00474e+02 -1.26838e+01 Constr. rmsd 3.25494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44239999 vol min/aver 0.293! load imb.: force 9.0% pme mesh/force 1.167 Step Time 44240000 88480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40804e+03 2.41205e+04 1.66687e+04 1.74719e+02 2.85154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26995e+04 -2.43143e+03 -1.48849e+05 5.91148e+02 -1.35166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49586e+04 -8.02071e+04 1.31825e+06 3.02572e+02 1.10331e+02 Constr. rmsd 3.25303e-06 DD step 44244999 vol min/aver 0.339 load imb.: force 5.6% pme mesh/force 1.193 Step Time 44245000 88490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31014e+03 2.44868e+04 1.67865e+04 1.67014e+02 2.79514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31753e+04 -2.52249e+03 -1.49094e+05 5.86427e+02 -1.35660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58427e+04 -7.98168e+04 1.31833e+06 3.07440e+02 -1.80926e+02 Constr. rmsd 3.18581e-06 DD step 44249999 vol min/aver 0.339 load imb.: force 5.1% pme mesh/force 1.199 Step Time 44250000 88500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23952e+03 2.40226e+04 1.66282e+04 1.52261e+02 2.87295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33399e+04 -3.02725e+03 -1.48180e+05 5.80792e+02 -1.36050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52811e+04 -8.07694e+04 1.31821e+06 3.04348e+02 -1.73144e+02 Constr. rmsd 3.20843e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44254999 vol min/aver 0.324! load imb.: force 6.5% pme mesh/force 1.216 Step Time 44255000 88510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49415e+03 2.38749e+04 1.65973e+04 1.86536e+02 2.78392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34426e+04 -2.62076e+03 -1.48427e+05 5.71398e+02 -1.35982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48010e+04 -8.11811e+04 1.31842e+06 3.01705e+02 2.28677e+02 Constr. rmsd 3.12893e-06 DD step 44259999 vol min/aver 0.312 load imb.: force 6.1% pme mesh/force 1.212 Step Time 44260000 88520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42433e+03 2.40903e+04 1.66421e+04 1.41987e+02 2.86518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33927e+04 -2.60381e+03 -1.48215e+05 5.68360e+02 -1.35479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48398e+04 -8.06391e+04 1.31863e+06 3.01919e+02 2.13327e+01 Constr. rmsd 3.15615e-06 DD step 44264999 vol min/aver 0.341 load imb.: force 7.3% pme mesh/force 1.186 Step Time 44265000 88530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50230e+03 2.44800e+04 1.68554e+04 1.34423e+02 2.83985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31203e+04 -1.70364e+03 -1.48614e+05 5.55663e+02 -1.34070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58441e+04 -7.82262e+04 1.31876e+06 3.07448e+02 1.46046e+02 Constr. rmsd 3.18274e-06 DD step 44269999 vol min/aver 0.341 load imb.: force 6.5% pme mesh/force 1.248 Step Time 44270000 88540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42816e+03 2.36820e+04 1.66569e+04 1.76116e+02 2.81582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29809e+04 -1.76799e+03 -1.49261e+05 5.86430e+02 -1.35665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46114e+04 -8.10534e+04 1.31863e+06 3.00661e+02 -1.98055e+02 Constr. rmsd 3.16609e-06 DD step 44274999 vol min/aver 0.364 load imb.: force 6.5% pme mesh/force 1.195 Step Time 44275000 88550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20110e+03 2.38589e+04 1.68440e+04 1.49744e+02 2.84814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36309e+04 -2.68525e+03 -1.48159e+05 6.01141e+02 -1.35972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43100e+04 -8.16622e+04 1.31916e+06 2.99002e+02 1.43857e+02 Constr. rmsd 3.04122e-06 DD step 44279999 vol min/aver 0.363 load imb.: force 8.8% pme mesh/force 1.159 Step Time 44280000 88560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34932e+03 2.41468e+04 1.68431e+04 1.52493e+02 2.80803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35205e+04 -2.35567e+03 -1.48667e+05 5.77279e+02 -1.35666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57454e+04 -7.99207e+04 1.31931e+06 3.06904e+02 1.04579e+02 Constr. rmsd 3.06885e-06 DD step 44284999 vol min/aver 0.358 load imb.: force 5.2% pme mesh/force 1.213 Step Time 44285000 88570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41134e+03 2.40838e+04 1.68828e+04 1.83594e+02 2.78637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35746e+04 -2.66457e+03 -1.47172e+05 5.45308e+02 -1.34518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56786e+04 -7.88390e+04 1.31936e+06 3.06536e+02 -9.96205e+01 Constr. rmsd 3.20795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44289999 vol min/aver 0.342! load imb.: force 7.2% pme mesh/force 1.214 Step Time 44290000 88580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34332e+03 2.40250e+04 1.68865e+04 1.59707e+02 2.71105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39816e+04 -1.85618e+03 -1.48383e+05 5.75292e+02 -1.35520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49415e+04 -8.05786e+04 1.31968e+06 3.02479e+02 -2.01043e+02 Constr. rmsd 3.09177e-06 DD step 44294999 vol min/aver 0.343 load imb.: force 8.0% pme mesh/force 1.174 Step Time 44295000 88590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48266e+03 2.36595e+04 1.68449e+04 1.92315e+02 2.79721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36923e+04 -2.37831e+03 -1.48104e+05 5.81980e+02 -1.35616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44702e+04 -8.11461e+04 1.31966e+06 2.99884e+02 -5.20671e+01 Constr. rmsd 3.01383e-06 DD step 44299999 vol min/aver 0.384 load imb.: force 25.4% pme mesh/force 1.169 Step Time 44300000 88600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50419e+03 2.40550e+04 1.69084e+04 1.58098e+02 2.85934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38116e+04 -2.72781e+03 -1.47966e+05 5.92166e+02 -1.35428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51414e+04 -8.02867e+04 1.32012e+06 3.03579e+02 -2.28165e+02 Constr. rmsd 3.09747e-06 DD step 44304999 vol min/aver 0.338 load imb.: force 6.4% pme mesh/force 1.202 Step Time 44305000 88610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50592e+03 2.38613e+04 1.68983e+04 1.76770e+02 2.83326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35627e+04 -2.53989e+03 -1.48741e+05 5.70576e+02 -1.35997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48854e+04 -8.11118e+04 1.32002e+06 3.02170e+02 1.00337e+02 Constr. rmsd 3.12461e-06 DD step 44309999 vol min/aver 0.343 load imb.: force 6.3% pme mesh/force 1.231 Step Time 44310000 88620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31670e+03 2.34975e+04 1.70149e+04 1.43283e+02 2.91284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37220e+04 -3.00429e+03 -1.47681e+05 5.58260e+02 -1.35963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49684e+04 -8.09950e+04 1.32007e+06 3.02627e+02 -3.93096e+02 Constr. rmsd 3.16972e-06 DD step 44314999 vol min/aver 0.341 load imb.: force 4.9% pme mesh/force 1.239 Step Time 44315000 88630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29792e+03 2.40325e+04 1.68978e+04 1.54224e+02 2.77146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39129e+04 -2.60200e+03 -1.48024e+05 5.85076e+02 -1.35800e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51318e+04 -8.06680e+04 1.32032e+06 3.03526e+02 -3.86397e+01 Constr. rmsd 3.27471e-06 DD step 44319999 vol min/aver 0.401 load imb.: force 4.9% pme mesh/force 1.190 Step Time 44320000 88640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20086e+03 2.39778e+04 1.69086e+04 1.87505e+02 2.90517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36527e+04 -2.05854e+03 -1.48627e+05 5.75895e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50665e+04 -8.05165e+04 1.32056e+06 3.03166e+02 2.97003e+02 Constr. rmsd 3.05628e-06 DD step 44324999 vol min/aver 0.419 load imb.: force 4.8% pme mesh/force 1.223 Step Time 44325000 88650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41538e+03 2.40579e+04 1.69329e+04 1.36505e+02 2.86251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35789e+04 -2.49303e+03 -1.48211e+05 6.30157e+02 -1.35248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55428e+04 -7.97052e+04 1.32059e+06 3.05789e+02 2.72694e+01 Constr. rmsd 3.35325e-06 DD step 44329999 vol min/aver 0.370 load imb.: force 6.3% pme mesh/force 1.249 Step Time 44330000 88660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36282e+03 2.41121e+04 1.67733e+04 1.60720e+02 2.83600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36369e+04 -1.84711e+03 -1.49066e+05 5.59887e+02 -1.35745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47255e+04 -8.10199e+04 1.32076e+06 3.01289e+02 -1.54387e+02 Constr. rmsd 3.17814e-06 DD step 44334999 vol min/aver 0.345 load imb.: force 26.0% pme mesh/force 1.151 Step Time 44335000 88670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34267e+03 2.40834e+04 1.69305e+04 1.49518e+02 2.87919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38861e+04 -2.82517e+03 -1.47641e+05 5.36977e+02 -1.35430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53474e+04 -8.00825e+04 1.32125e+06 3.04713e+02 6.14236e+01 Constr. rmsd 3.26036e-06 DD step 44339999 vol min/aver 0.413 load imb.: force 6.6% pme mesh/force 1.174 Step Time 44340000 88680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29718e+03 2.38673e+04 1.68512e+04 1.61820e+02 2.78074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36804e+04 -2.32025e+03 -1.48449e+05 5.49616e+02 -1.35942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53588e+04 -8.05835e+04 1.32114e+06 3.04776e+02 -2.02900e+02 Constr. rmsd 3.29006e-06 DD step 44344999 vol min/aver 0.415 load imb.: force 7.3% pme mesh/force 1.176 Step Time 44345000 88690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52999e+03 2.42654e+04 1.68090e+04 1.62521e+02 2.74381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35790e+04 -2.49707e+03 -1.48317e+05 5.89842e+02 -1.35292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51369e+04 -8.01553e+04 1.32148e+06 3.03554e+02 5.77128e+01 Constr. rmsd 3.21495e-06 DD step 44349999 vol min/aver 0.342 load imb.: force 4.3% pme mesh/force 1.211 Step Time 44350000 88700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36449e+03 2.38207e+04 1.67289e+04 1.58386e+02 2.85387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37237e+04 -2.01399e+03 -1.49141e+05 5.97913e+02 -1.36355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47482e+04 -8.16064e+04 1.32160e+06 3.01414e+02 2.80648e+02 Constr. rmsd 3.18946e-06 DD step 44354999 vol min/aver 0.354 load imb.: force 5.6% pme mesh/force 1.179 Step Time 44355000 88710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29634e+03 2.39227e+04 1.68974e+04 2.07031e+02 2.77145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39063e+04 -2.29249e+03 -1.48897e+05 6.04706e+02 -1.36396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53436e+04 -8.10520e+04 1.32181e+06 3.04692e+02 4.79985e+01 Constr. rmsd 3.08495e-06 DD step 44359999 vol min/aver 0.439 load imb.: force 7.0% pme mesh/force 1.222 Step Time 44360000 88720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37939e+03 2.42383e+04 1.69888e+04 2.16720e+02 2.87483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40336e+04 -2.62397e+03 -1.47495e+05 5.71850e+02 -1.34883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54851e+04 -7.93977e+04 1.32200e+06 3.05471e+02 2.21968e+02 Constr. rmsd 3.24856e-06 DD step 44364999 vol min/aver 0.390 load imb.: force 6.1% pme mesh/force 1.184 Step Time 44365000 88730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49287e+03 2.40509e+04 1.66345e+04 1.99697e+02 2.80859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36419e+04 -2.02739e+03 -1.48877e+05 5.96230e+02 -1.35763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48534e+04 -8.09097e+04 1.32213e+06 3.01993e+02 5.76447e+02 Constr. rmsd 3.15192e-06 DD step 44369999 vol min/aver 0.377 load imb.: force 6.9% pme mesh/force 1.215 Step Time 44370000 88740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24906e+03 2.38996e+04 1.68355e+04 1.69994e+02 2.80021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39550e+04 -2.15938e+03 -1.48940e+05 6.06547e+02 -1.36493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44394e+04 -8.20536e+04 1.32230e+06 2.99714e+02 -1.71818e+02 Constr. rmsd 3.05016e-06 DD step 44374999 vol min/aver 0.383 load imb.: force 7.6% pme mesh/force 1.198 Step Time 44375000 88750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45474e+03 2.39400e+04 1.67790e+04 1.83600e+02 2.81897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35284e+04 -2.74465e+03 -1.47569e+05 5.79784e+02 -1.35086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50111e+04 -8.00751e+04 1.32199e+06 3.02862e+02 8.07605e+01 Constr. rmsd 3.13551e-06 DD step 44379999 vol min/aver 0.373 load imb.: force 7.2% pme mesh/force 1.202 Step Time 44380000 88760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46684e+03 2.39404e+04 1.68945e+04 1.63638e+02 2.79726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34726e+04 -1.58916e+03 -1.49240e+05 5.93946e+02 -1.35445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49646e+04 -8.04802e+04 1.32224e+06 3.02606e+02 6.73186e+00 Constr. rmsd 3.18173e-06 DD step 44384999 vol min/aver 0.362 load imb.: force 5.5% pme mesh/force 1.224 Step Time 44385000 88770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46813e+03 2.38858e+04 1.69468e+04 1.84884e+02 2.90255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36160e+04 -2.14135e+03 -1.48443e+05 6.22071e+02 -1.35190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49351e+04 -8.02547e+04 1.32261e+06 3.02443e+02 1.02428e+02 Constr. rmsd 3.16487e-06 DD step 44389999 vol min/aver 0.377 load imb.: force 7.2% pme mesh/force 1.242 Step Time 44390000 88780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43520e+03 2.38019e+04 1.69238e+04 1.81681e+02 2.88526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36162e+04 -2.18550e+03 -1.48404e+05 6.02165e+02 -1.35376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45134e+04 -8.08627e+04 1.32246e+06 3.00122e+02 -1.77979e+02 Constr. rmsd 3.06745e-06 DD step 44394999 vol min/aver 0.391 load imb.: force 6.2% pme mesh/force 1.234 Step Time 44395000 88790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62071e+03 2.38432e+04 1.68626e+04 1.62237e+02 2.75757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33839e+04 -2.73635e+03 -1.47866e+05 5.63392e+02 -1.35176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47979e+04 -8.03786e+04 1.32283e+06 3.01688e+02 -7.00806e+02 Constr. rmsd 3.20873e-06 DD step 44399999 vol min/aver 0.493 load imb.: force 6.1% pme mesh/force 1.231 Step Time 44400000 88800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23677e+03 2.39819e+04 1.67171e+04 2.05464e+02 2.83056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35340e+04 -1.08350e+03 -1.50357e+05 5.73078e+02 -1.36429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46845e+04 -8.17449e+04 1.32296e+06 3.01063e+02 1.88519e+02 Constr. rmsd 3.06042e-06 DD step 44404999 vol min/aver 0.378 load imb.: force 5.2% pme mesh/force 1.247 Step Time 44405000 88810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54267e+03 2.41147e+04 1.66640e+04 1.89709e+02 2.74523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33778e+04 -2.32796e+03 -1.48640e+05 6.11279e+02 -1.35479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52348e+04 -8.02438e+04 1.32308e+06 3.04093e+02 -4.27926e+02 Constr. rmsd 3.32931e-06 DD step 44409999 vol min/aver 0.380 load imb.: force 8.5% pme mesh/force 1.171 Step Time 44410000 88820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40879e+03 2.37127e+04 1.67975e+04 1.64896e+02 2.88667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31536e+04 -1.81969e+03 -1.49744e+05 5.86104e+02 -1.36160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49547e+04 -8.12054e+04 1.32329e+06 3.02551e+02 1.76606e+02 Constr. rmsd 3.20728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44414999 vol min/aver 0.379! load imb.: force 7.6% pme mesh/force 1.172 Step Time 44415000 88830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39210e+03 2.42530e+04 1.66877e+04 1.65537e+02 2.75326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34452e+04 -2.08157e+03 -1.48544e+05 5.84344e+02 -1.35235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48597e+04 -8.03754e+04 1.32353e+06 3.02028e+02 1.32770e+02 Constr. rmsd 3.05242e-06 DD step 44419999 vol min/aver 0.334 load imb.: force 5.2% pme mesh/force 1.183 Step Time 44420000 88840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28147e+03 2.44120e+04 1.66139e+04 1.65722e+02 2.81940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31052e+04 -2.04294e+03 -1.48797e+05 5.92131e+02 -1.35061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46692e+04 -8.03915e+04 1.32381e+06 3.00980e+02 2.15406e+02 Constr. rmsd 3.12241e-06 DD step 44424999 vol min/aver 0.409 load imb.: force 4.9% pme mesh/force 1.211 Step Time 44425000 88850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44409e+03 2.41259e+04 1.65739e+04 1.76445e+02 2.72527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31598e+04 -3.12675e+03 -1.47383e+05 5.94262e+02 -1.35029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48688e+04 -8.01604e+04 1.32385e+06 3.02078e+02 -4.10721e+02 Constr. rmsd 3.12562e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44429999 vol min/aver 0.347! load imb.: force 6.4% pme mesh/force 1.161 Step Time 44430000 88860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39405e+03 2.42301e+04 1.68588e+04 1.75365e+02 2.74908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34093e+04 -2.22409e+03 -1.48943e+05 5.61071e+02 -1.35608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45779e+04 -8.10305e+04 1.32404e+06 3.00477e+02 -2.67995e+02 Constr. rmsd 3.17180e-06 DD step 44434999 vol min/aver 0.510 load imb.: force 6.7% pme mesh/force 1.181 Step Time 44435000 88870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38625e+03 2.34951e+04 1.67433e+04 1.47714e+02 2.93901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31939e+04 -1.77806e+03 -1.49222e+05 6.08211e+02 -1.35874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50083e+04 -8.08657e+04 1.32412e+06 3.02846e+02 2.75411e+02 Constr. rmsd 3.19422e-06 DD step 44439999 vol min/aver 0.453 load imb.: force 6.0% pme mesh/force 1.177 Step Time 44440000 88880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30137e+03 2.39076e+04 1.66707e+04 1.84035e+02 2.76167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35166e+04 -2.68277e+03 -1.48545e+05 5.78261e+02 -1.36341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41013e+04 -8.22397e+04 1.32458e+06 2.97853e+02 -5.24883e+00 Constr. rmsd 3.17777e-06 DD step 44444999 vol min/aver 0.480 load imb.: force 9.6% pme mesh/force 1.155 Step Time 44445000 88890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27143e+03 2.42060e+04 1.65633e+04 1.67075e+02 2.84007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34370e+04 -1.32573e+03 -1.50021e+05 6.13516e+02 -1.36123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52168e+04 -8.09059e+04 1.32468e+06 3.03994e+02 5.29689e+02 Constr. rmsd 3.05745e-06 DD step 44449999 vol min/aver 0.424 load imb.: force 7.0% pme mesh/force 1.221 Step Time 44450000 88900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25809e+03 2.39227e+04 1.68289e+04 1.51041e+02 2.79890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34013e+04 -2.06976e+03 -1.49160e+05 5.90419e+02 -1.36081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49937e+04 -8.10876e+04 1.32484e+06 3.02766e+02 1.13431e+02 Constr. rmsd 3.25681e-06 DD step 44454999 vol min/aver 0.414 load imb.: force 7.7% pme mesh/force 1.208 Step Time 44455000 88910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44423e+03 2.38354e+04 1.68105e+04 1.53722e+02 2.88296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34158e+04 -2.40463e+03 -1.48791e+05 5.93351e+02 -1.35891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53806e+04 -8.05104e+04 1.32502e+06 3.04896e+02 4.42340e+02 Constr. rmsd 3.08522e-06 DD step 44459999 vol min/aver 0.346 load imb.: force 7.0% pme mesh/force 1.257 Step Time 44460000 88920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47745e+03 2.44170e+04 1.68538e+04 1.65864e+02 2.81328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40503e+04 -2.08398e+03 -1.48017e+05 5.96748e+02 -1.34827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60514e+04 -7.87759e+04 1.32497e+06 3.08589e+02 -1.38372e+02 Constr. rmsd 3.29865e-06 DD step 44464999 vol min/aver 0.341 load imb.: force 7.5% pme mesh/force 1.171 Step Time 44465000 88930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44785e+03 2.44042e+04 1.67511e+04 1.48629e+02 2.85075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32514e+04 -2.35768e+03 -1.48439e+05 5.84727e+02 -1.34860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59712e+04 -7.88893e+04 1.32516e+06 3.08147e+02 -2.40372e+02 Constr. rmsd 3.23337e-06 DD step 44469999 vol min/aver 0.479 load imb.: force 6.9% pme mesh/force 1.221 Step Time 44470000 88940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33816e+03 2.37582e+04 1.68585e+04 1.74383e+02 2.82028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35027e+04 -2.27913e+03 -1.48569e+05 5.54187e+02 -1.35847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51042e+04 -8.07426e+04 1.32540e+06 3.03374e+02 6.06816e+02 Constr. rmsd 3.14744e-06 DD step 44474999 vol min/aver 0.324 load imb.: force 6.7% pme mesh/force 1.220 Step Time 44475000 88950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32682e+03 2.43870e+04 1.66683e+04 1.69549e+02 2.83749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38280e+04 -1.74632e+03 -1.48490e+05 5.91345e+02 -1.35084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53155e+04 -7.97688e+04 1.32547e+06 3.04537e+02 7.78453e+02 Constr. rmsd 3.14661e-06 DD step 44479999 vol min/aver 0.393 load imb.: force 7.3% pme mesh/force 1.239 Step Time 44480000 88960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53415e+03 2.39413e+04 1.67627e+04 1.73491e+02 2.83149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35115e+04 -2.10633e+03 -1.49490e+05 6.07434e+02 -1.36257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51758e+04 -8.10815e+04 1.32579e+06 3.03769e+02 2.18782e+02 Constr. rmsd 3.29685e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44484999 vol min/aver 0.358! load imb.: force 9.3% pme mesh/force 1.223 Step Time 44485000 88970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31589e+03 2.41434e+04 1.67620e+04 1.64912e+02 2.86910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34519e+04 -2.72484e+03 -1.47614e+05 5.52914e+02 -1.34982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49605e+04 -8.00220e+04 1.32561e+06 3.02583e+02 -6.61908e+01 Constr. rmsd 3.27133e-06 DD step 44489999 vol min/aver 0.416 load imb.: force 12.4% pme mesh/force 1.235 Step Time 44490000 88980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37777e+03 2.44659e+04 1.69006e+04 1.73433e+02 2.72737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36351e+04 -2.77069e+03 -1.48659e+05 6.23541e+02 -1.35797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52981e+04 -8.04985e+04 1.32623e+06 3.04441e+02 -9.79120e+01 Constr. rmsd 3.24511e-06 DD step 44494999 vol min/aver 0.339 load imb.: force 8.0% pme mesh/force 1.200 Step Time 44495000 88990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32605e+03 2.40013e+04 1.67130e+04 2.10758e+02 2.77873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34294e+04 -2.21971e+03 -1.49286e+05 5.84713e+02 -1.36320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55335e+04 -8.07870e+04 1.32617e+06 3.05738e+02 -1.19093e+01 Constr. rmsd 3.25314e-06 DD step 44499999 vol min/aver 0.358 load imb.: force 5.6% pme mesh/force 1.182 Step Time 44500000 89000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41340e+03 2.38862e+04 1.66941e+04 1.34600e+02 2.86353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37437e+04 -2.50666e+03 -1.47933e+05 5.74743e+02 -1.35617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59465e+04 -7.96707e+04 1.32618e+06 3.08012e+02 1.29404e+02 Constr. rmsd 3.10963e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44504999 vol min/aver 0.343! load imb.: force 7.0% pme mesh/force 1.184 Step Time 44505000 89010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36317e+03 2.41458e+04 1.69747e+04 1.63709e+02 2.89290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32863e+04 -2.13574e+03 -1.48324e+05 6.10971e+02 -1.34595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50399e+04 -7.95550e+04 1.32633e+06 3.03020e+02 -3.21318e+01 Constr. rmsd 3.09946e-06 DD step 44509999 vol min/aver 0.331 load imb.: force 5.7% pme mesh/force 1.221 Step Time 44510000 89020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46684e+03 2.37979e+04 1.67250e+04 2.05821e+02 2.78431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38568e+04 -2.04630e+03 -1.48440e+05 5.85269e+02 -1.35778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58613e+04 -7.99167e+04 1.32637e+06 3.07542e+02 -3.80207e+02 Constr. rmsd 3.22592e-06 DD step 44514999 vol min/aver 0.390 load imb.: force 5.9% pme mesh/force 1.166 Step Time 44515000 89030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28331e+03 2.40025e+04 1.69013e+04 1.77084e+02 2.80011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38348e+04 -2.18169e+03 -1.49167e+05 5.79842e+02 -1.36439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51591e+04 -8.12799e+04 1.32684e+06 3.03676e+02 3.29171e+02 Constr. rmsd 3.23375e-06 DD step 44519999 vol min/aver 0.347 load imb.: force 4.6% pme mesh/force 1.211 Step Time 44520000 89040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38354e+03 2.41217e+04 1.67902e+04 1.99688e+02 2.93702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38693e+04 -1.89506e+03 -1.48967e+05 5.99320e+02 -1.35700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52679e+04 -8.04318e+04 1.32702e+06 3.04275e+02 4.95652e+02 Constr. rmsd 3.31469e-06 DD step 44524999 vol min/aver 0.320 load imb.: force 4.9% pme mesh/force 1.189 Step Time 44525000 89050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50537e+03 2.41454e+04 1.68195e+04 1.84319e+02 2.79402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38813e+04 -1.92890e+03 -1.48884e+05 5.65223e+02 -1.35681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57995e+04 -7.98811e+04 1.32711e+06 3.07202e+02 -7.42688e+01 Constr. rmsd 3.26287e-06 DD step 44529999 vol min/aver 0.378 load imb.: force 6.0% pme mesh/force 1.212 Step Time 44530000 89060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30414e+03 2.40803e+04 1.69023e+04 2.03206e+02 2.84738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35466e+04 -2.00925e+03 -1.49287e+05 5.74156e+02 -1.35931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47513e+04 -8.11798e+04 1.32741e+06 3.01431e+02 3.20022e+02 Constr. rmsd 3.08996e-06 DD step 44534999 vol min/aver 0.393 load imb.: force 6.5% pme mesh/force 1.222 Step Time 44535000 89070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33087e+03 2.38375e+04 1.67974e+04 1.38311e+02 2.84786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38190e+04 -2.70904e+03 -1.47753e+05 5.96441e+02 -1.35733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50583e+04 -8.06744e+04 1.32748e+06 3.03122e+02 1.13541e+02 Constr. rmsd 3.12541e-06 DD step 44539999 vol min/aver 0.416 load imb.: force 7.9% pme mesh/force 1.183 Step Time 44540000 89080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30942e+03 2.43023e+04 1.68911e+04 1.62978e+02 2.82238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37683e+04 -2.32685e+03 -1.48326e+05 5.52679e+02 -1.35381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55962e+04 -7.97845e+04 1.32753e+06 3.06083e+02 3.46742e+02 Constr. rmsd 3.18991e-06 DD step 44544999 vol min/aver 0.409 load imb.: force 5.7% pme mesh/force 1.186 Step Time 44545000 89090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37301e+03 2.40603e+04 1.70151e+04 2.22208e+02 2.89212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37320e+04 -2.04005e+03 -1.48232e+05 5.87436e+02 -1.34854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52656e+04 -7.95882e+04 1.32781e+06 3.04263e+02 7.13631e+02 Constr. rmsd 3.28619e-06 DD step 44549999 vol min/aver 0.427 load imb.: force 14.3% pme mesh/force 1.189 Step Time 44550000 89100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46394e+03 2.35956e+04 1.69733e+04 1.79414e+02 2.86992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38789e+04 -2.41273e+03 -1.48572e+05 5.93372e+02 -1.36188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52025e+04 -8.09852e+04 1.32786e+06 3.03915e+02 -9.75343e+01 Constr. rmsd 3.23085e-06 DD step 44554999 vol min/aver 0.429 load imb.: force 6.5% pme mesh/force 1.200 Step Time 44555000 89110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40307e+03 2.41400e+04 1.67959e+04 2.23119e+02 2.76000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40581e+04 -2.17009e+03 -1.48217e+05 5.58390e+02 -1.35565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49050e+04 -8.06600e+04 1.32799e+06 3.02277e+02 -2.05811e+02 Constr. rmsd 3.19064e-06 DD step 44559999 vol min/aver 0.390 load imb.: force 5.4% pme mesh/force 1.203 Step Time 44560000 89120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38401e+03 2.44291e+04 1.67286e+04 1.86675e+02 2.84323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37728e+04 -1.74259e+03 -1.49196e+05 5.76507e+02 -1.35563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52955e+04 -8.02674e+04 1.32821e+06 3.04428e+02 2.86756e+02 Constr. rmsd 3.26617e-06 DD step 44564999 vol min/aver 0.367 load imb.: force 5.7% pme mesh/force 1.210 Step Time 44565000 89130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37140e+03 2.43133e+04 1.68466e+04 1.56878e+02 2.84887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36086e+04 -2.22246e+03 -1.48538e+05 5.95882e+02 -1.35236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46682e+04 -8.05679e+04 1.32825e+06 3.00974e+02 -4.65163e+02 Constr. rmsd 3.22262e-06 DD step 44569999 vol min/aver 0.407 load imb.: force 5.2% pme mesh/force 1.233 Step Time 44570000 89140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47699e+03 2.39569e+04 1.69117e+04 1.65919e+02 2.82309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35976e+04 -1.96264e+03 -1.49131e+05 5.66553e+02 -1.35790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48003e+04 -8.09902e+04 1.32845e+06 3.01701e+02 4.32743e+01 Constr. rmsd 3.15741e-06 DD step 44574999 vol min/aver 0.408 load imb.: force 7.4% pme mesh/force 1.203 Step Time 44575000 89150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41404e+03 2.41148e+04 1.71322e+04 1.91617e+02 2.87723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34678e+04 -2.13666e+03 -1.47796e+05 5.84945e+02 -1.34086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58223e+04 -7.82635e+04 1.32852e+06 3.07327e+02 -1.60309e+00 Constr. rmsd 3.16527e-06 DD step 44579999 vol min/aver 0.348 load imb.: force 6.5% pme mesh/force 1.215 Step Time 44580000 89160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44238e+03 2.36894e+04 1.70020e+04 2.20744e+02 2.83386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38304e+04 -2.54410e+03 -1.48049e+05 5.59518e+02 -1.35675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46706e+04 -8.10046e+04 1.32863e+06 3.00987e+02 -2.79936e+02 Constr. rmsd 3.30156e-06 DD step 44584999 vol min/aver 0.331 load imb.: force 7.3% pme mesh/force 1.203 Step Time 44585000 89170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29269e+03 2.38095e+04 1.68197e+04 1.90523e+02 2.80524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40210e+04 -1.76107e+03 -1.48680e+05 5.54364e+02 -1.35990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52277e+04 -8.07624e+04 1.32861e+06 3.04054e+02 1.39525e+01 Constr. rmsd 3.22495e-06 DD step 44589999 vol min/aver 0.327 load imb.: force 6.9% pme mesh/force 1.226 Step Time 44590000 89180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44835e+03 2.40345e+04 1.68038e+04 1.58490e+02 2.92413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40352e+04 -2.11486e+03 -1.48299e+05 5.91355e+02 -1.35488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47169e+04 -8.07711e+04 1.32890e+06 3.01242e+02 -2.42949e+02 Constr. rmsd 3.29353e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44594999 vol min/aver 0.338! load imb.: force 5.0% pme mesh/force 1.217 Step Time 44595000 89190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35969e+03 2.38804e+04 1.67513e+04 1.63496e+02 2.68725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40137e+04 -2.80211e+03 -1.46336e+05 6.08919e+02 -1.34700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54888e+04 -7.92115e+04 1.32882e+06 3.05492e+02 -6.05896e+02 Constr. rmsd 3.35708e-06 DD step 44599999 vol min/aver 0.376 load imb.: force 6.0% pme mesh/force 1.247 Step Time 44600000 89200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11902e+03 2.38563e+04 1.68467e+04 1.94043e+02 2.90193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41489e+04 -2.59401e+03 -1.47093e+05 5.66803e+02 -1.35351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50041e+04 -8.03465e+04 1.32912e+06 3.02823e+02 -1.20657e+02 Constr. rmsd 3.11315e-06 DD step 44604999 vol min/aver 0.335 load imb.: force 6.0% pme mesh/force 1.193 Step Time 44605000 89210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33023e+03 2.40061e+04 1.68320e+04 2.00320e+02 2.87694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41878e+04 -2.13315e+03 -1.48339e+05 6.05878e+02 -1.35808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45174e+04 -8.12908e+04 1.32949e+06 3.00144e+02 9.68147e+00 Constr. rmsd 3.16799e-06 DD step 44609999 vol min/aver 0.367 load imb.: force 10.8% pme mesh/force 1.189 Step Time 44610000 89220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28741e+03 2.43735e+04 1.66029e+04 1.85655e+02 2.74399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40874e+04 -2.05687e+03 -1.48555e+05 5.79771e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51058e+04 -8.08201e+04 1.32972e+06 3.03383e+02 -9.69914e+01 Constr. rmsd 3.14240e-06 DD step 44614999 vol min/aver 0.325 load imb.: force 6.7% pme mesh/force 1.181 Step Time 44615000 89230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43508e+03 2.39305e+04 1.68604e+04 1.70813e+02 2.74335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41768e+04 -2.24457e+03 -1.48091e+05 5.72668e+02 -1.35799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46177e+04 -8.11814e+04 1.32968e+06 3.00696e+02 -4.19418e+02 Constr. rmsd 3.14394e-06 DD step 44619999 vol min/aver 0.327 load imb.: force 6.5% pme mesh/force 1.210 Step Time 44620000 89240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34588e+03 2.43421e+04 1.68021e+04 1.82961e+02 2.73201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38110e+04 -2.38277e+03 -1.48727e+05 5.74440e+02 -1.35941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48260e+04 -8.11149e+04 1.33006e+06 3.01843e+02 -1.84991e+02 Constr. rmsd 3.17082e-06 DD step 44624999 vol min/aver 0.328 load imb.: force 8.2% pme mesh/force 1.235 Step Time 44625000 89250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30896e+03 2.41386e+04 1.68348e+04 1.99796e+02 2.95350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37730e+04 -2.57571e+03 -1.48023e+05 5.86603e+02 -1.35349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50150e+04 -8.03345e+04 1.33018e+06 3.02883e+02 9.76362e+01 Constr. rmsd 3.21707e-06 DD step 44629999 vol min/aver 0.388 load imb.: force 5.2% pme mesh/force 1.232 Step Time 44630000 89260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33010e+03 2.40169e+04 1.68593e+04 1.77643e+02 2.72659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40917e+04 -2.82746e+03 -1.47787e+05 5.83400e+02 -1.36012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50841e+04 -8.09280e+04 1.33039e+06 3.03263e+02 -1.42543e+02 Constr. rmsd 3.10138e-06 DD step 44634999 vol min/aver 0.387 load imb.: force 6.0% pme mesh/force 1.217 Step Time 44635000 89270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27721e+03 2.43288e+04 1.69136e+04 1.65608e+02 2.82216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41779e+04 -1.85706e+03 -1.48650e+05 5.20847e+02 -1.35657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41621e+04 -8.14946e+04 1.33051e+06 2.98187e+02 3.68920e+02 Constr. rmsd 3.01006e-06 DD step 44639999 vol min/aver 0.347 load imb.: force 8.0% pme mesh/force 1.199 Step Time 44640000 89280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45241e+03 2.37917e+04 1.69145e+04 1.52286e+02 2.94072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35583e+04 -2.22158e+03 -1.48473e+05 5.95656e+02 -1.35406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50179e+04 -8.03880e+04 1.33066e+06 3.02899e+02 4.06073e+02 Constr. rmsd 3.22860e-06 DD step 44644999 vol min/aver 0.335 load imb.: force 5.3% pme mesh/force 1.216 Step Time 44645000 89290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34238e+03 2.38532e+04 1.68037e+04 1.93601e+02 2.83832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33836e+04 -2.65893e+03 -1.48448e+05 6.01727e+02 -1.35857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48902e+04 -8.09670e+04 1.33086e+06 3.02196e+02 -4.63788e+02 Constr. rmsd 3.08624e-06 DD step 44649999 vol min/aver 0.329 load imb.: force 5.2% pme mesh/force 1.209 Step Time 44650000 89300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31137e+03 2.40815e+04 1.69509e+04 1.69864e+02 2.68293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39502e+04 -2.32335e+03 -1.47609e+05 5.89536e+02 -1.35097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52903e+04 -7.98062e+04 1.33072e+06 3.04399e+02 -1.88607e+02 Constr. rmsd 3.26484e-06 DD step 44654999 vol min/aver 0.328 load imb.: force 7.1% pme mesh/force 1.196 Step Time 44655000 89310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49350e+03 2.39923e+04 1.66835e+04 1.93916e+02 2.85965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40561e+04 -3.15733e+03 -1.47008e+05 5.84677e+02 -1.35414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56612e+04 -7.97529e+04 1.33083e+06 3.06441e+02 -4.68827e+01 Constr. rmsd 3.27630e-06 DD step 44659999 vol min/aver 0.341 load imb.: force 5.5% pme mesh/force 1.228 Step Time 44660000 89320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43045e+03 2.46028e+04 1.70652e+04 1.55908e+02 2.83018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36723e+04 -3.08425e+03 -1.47152e+05 5.68271e+02 -1.34256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55982e+04 -7.86575e+04 1.33128e+06 3.06094e+02 -1.30329e+02 Constr. rmsd 3.15585e-06 DD step 44664999 vol min/aver 0.324 load imb.: force 8.3% pme mesh/force 1.199 Step Time 44665000 89330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32210e+03 2.38360e+04 1.66779e+04 1.38673e+02 2.72533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36410e+04 -2.33686e+03 -1.48838e+05 5.77557e+02 -1.36538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49757e+04 -8.15626e+04 1.33150e+06 3.02667e+02 -4.08481e+02 Constr. rmsd 3.09141e-06 DD step 44669999 vol min/aver 0.363 load imb.: force 6.3% pme mesh/force 1.217 Step Time 44670000 89340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46297e+03 2.38342e+04 1.67868e+04 1.56237e+02 2.78911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36596e+04 -2.39019e+03 -1.48494e+05 5.62130e+02 -1.35952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48202e+04 -8.11322e+04 1.33154e+06 3.01811e+02 3.27079e+01 Constr. rmsd 3.28103e-06 DD step 44674999 vol min/aver 0.366 load imb.: force 6.9% pme mesh/force 1.187 Step Time 44675000 89350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21357e+03 2.37180e+04 1.68339e+04 1.77291e+02 2.89036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36782e+04 -1.75401e+03 -1.49546e+05 5.52328e+02 -1.36593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53207e+04 -8.12720e+04 1.33164e+06 3.04566e+02 5.84840e+02 Constr. rmsd 3.13563e-06 DD step 44679999 vol min/aver 0.389 load imb.: force 16.8% pme mesh/force 1.061 Step Time 44680000 89360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38914e+03 2.36563e+04 1.69459e+04 1.73118e+02 2.78194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34461e+04 -1.88988e+03 -1.48153e+05 6.10528e+02 -1.34932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50619e+04 -7.98697e+04 1.33162e+06 3.03142e+02 -5.00214e+02 Constr. rmsd 3.12827e-06 DD step 44684999 vol min/aver 0.363 load imb.: force 5.5% pme mesh/force 1.219 Step Time 44685000 89370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54833e+03 2.39423e+04 1.67693e+04 1.36300e+02 2.82216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35910e+04 -1.86964e+03 -1.48976e+05 5.75063e+02 -1.35644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50557e+04 -8.05880e+04 1.33201e+06 3.03107e+02 -4.16070e+02 Constr. rmsd 3.27022e-06 DD step 44689999 vol min/aver 0.348 load imb.: force 12.0% pme mesh/force 1.208 Step Time 44690000 89380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52099e+03 2.41412e+04 1.68308e+04 1.41306e+02 2.81273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35560e+04 -1.97328e+03 -1.48502e+05 5.90033e+02 -1.34994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48369e+04 -8.01574e+04 1.33219e+06 3.01903e+02 1.35777e+02 Constr. rmsd 3.27696e-06 DD step 44694999 vol min/aver 0.309 load imb.: force 7.1% pme mesh/force 1.209 Step Time 44695000 89390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44923e+03 2.40994e+04 1.67069e+04 1.31357e+02 2.83917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36398e+04 -2.39157e+03 -1.47872e+05 6.08332e+02 -1.35069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58599e+04 -7.92091e+04 1.33215e+06 3.07534e+02 -1.23770e+02 Constr. rmsd 3.33131e-06 DD step 44699999 vol min/aver 0.350 load imb.: force 5.2% pme mesh/force 1.254 Step Time 44700000 89400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36399e+03 2.43261e+04 1.68404e+04 1.23799e+02 2.83020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43126e+04 -2.76739e+03 -1.46845e+05 6.11916e+02 -1.34828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52531e+04 -7.95753e+04 1.33242e+06 3.04194e+02 2.11306e+02 Constr. rmsd 3.19091e-06 DD step 44704999 vol min/aver 0.317 load imb.: force 18.4% pme mesh/force 1.132 Step Time 44705000 89410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29895e+03 2.37345e+04 1.69483e+04 1.31459e+02 2.84306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37456e+04 -2.50507e+03 -1.48347e+05 5.47790e+02 -1.36093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50258e+04 -8.10675e+04 1.33254e+06 3.02942e+02 -3.75953e+02 Constr. rmsd 3.16618e-06 DD step 44709999 vol min/aver 0.353 load imb.: force 11.5% pme mesh/force 1.206 Step Time 44710000 89420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29799e+03 2.39951e+04 1.68143e+04 1.87482e+02 2.82055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34057e+04 -2.18677e+03 -1.49053e+05 6.14902e+02 -1.35915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51691e+04 -8.07455e+04 1.33285e+06 3.03732e+02 -2.36579e+02 Constr. rmsd 3.07000e-06 DD step 44714999 vol min/aver 0.391 load imb.: force 6.8% pme mesh/force 1.214 Step Time 44715000 89430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37971e+03 2.38842e+04 1.65583e+04 1.72418e+02 2.76317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32860e+04 -2.54425e+03 -1.48485e+05 5.52933e+02 -1.36004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56787e+04 -8.03257e+04 1.33273e+06 3.06537e+02 -8.60307e+01 Constr. rmsd 3.21818e-06 DD step 44719999 vol min/aver 0.343 load imb.: force 10.3% pme mesh/force 1.195 Step Time 44720000 89440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37854e+03 2.37620e+04 1.70136e+04 1.40041e+02 2.84701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36663e+04 -1.76108e+03 -1.49162e+05 5.75301e+02 -1.35873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49319e+04 -8.09411e+04 1.33315e+06 3.02425e+02 2.70557e+02 Constr. rmsd 3.04948e-06 DD step 44724999 vol min/aver 0.362 load imb.: force 5.8% pme mesh/force 1.241 Step Time 44725000 89450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53234e+03 2.46709e+04 1.67777e+04 1.67008e+02 2.71668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37693e+04 -2.56687e+03 -1.47447e+05 5.64807e+02 -1.34353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61146e+04 -7.82387e+04 1.33326e+06 3.08937e+02 -1.54621e+01 Constr. rmsd 3.17737e-06 DD step 44729999 vol min/aver 0.351 load imb.: force 7.9% pme mesh/force 1.245 Step Time 44730000 89460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39435e+03 2.40037e+04 1.69990e+04 1.51397e+02 2.89536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36247e+04 -2.33694e+03 -1.47464e+05 5.52716e+02 -1.34429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51356e+04 -7.92939e+04 1.33339e+06 3.03547e+02 3.65456e+02 Constr. rmsd 3.21551e-06 DD step 44734999 vol min/aver 0.388 load imb.: force 5.4% pme mesh/force 1.203 Step Time 44735000 89470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41635e+03 2.38366e+04 1.67159e+04 2.03853e+02 2.77045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32089e+04 -1.85071e+03 -1.48694e+05 6.00301e+02 -1.35210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49206e+04 -8.02892e+04 1.33371e+06 3.02364e+02 9.74841e+01 Constr. rmsd 3.16171e-06 DD step 44739999 vol min/aver 0.395 load imb.: force 8.8% pme mesh/force 1.193 Step Time 44740000 89480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41574e+03 2.41479e+04 1.68100e+04 1.43092e+02 2.68894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33599e+04 -2.27622e+03 -1.49202e+05 5.70498e+02 -1.36062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41291e+04 -8.19330e+04 1.33377e+06 2.98006e+02 -2.47896e+02 Constr. rmsd 3.22773e-06 DD step 44744999 vol min/aver 0.324 load imb.: force 7.6% pme mesh/force 1.211 Step Time 44745000 89490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30869e+03 2.39389e+04 1.69055e+04 1.65363e+02 2.79327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35652e+04 -1.56508e+03 -1.49481e+05 6.33466e+02 -1.35866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49608e+04 -8.09051e+04 1.33419e+06 3.02584e+02 -1.44834e+02 Constr. rmsd 3.25674e-06 DD step 44749999 vol min/aver 0.326 load imb.: force 7.5% pme mesh/force 1.184 Step Time 44750000 89500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38485e+03 2.40595e+04 1.69770e+04 1.44659e+02 2.80046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34854e+04 -2.40571e+03 -1.48578e+05 5.46019e+02 -1.35557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51081e+04 -8.04485e+04 1.33411e+06 3.03396e+02 2.55356e+01 Constr. rmsd 3.05467e-06 DD step 44754999 vol min/aver 0.479 load imb.: force 5.4% pme mesh/force 1.211 Step Time 44755000 89510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23341e+03 2.41971e+04 1.70613e+04 1.34223e+02 2.82923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35973e+04 -2.20265e+03 -1.48765e+05 6.07925e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48229e+04 -8.06787e+04 1.33430e+06 3.01825e+02 -4.46451e+01 Constr. rmsd 3.11642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44759999 vol min/aver 0.359! load imb.: force 12.7% pme mesh/force 1.212 Step Time 44760000 89520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40722e+03 2.40111e+04 1.67998e+04 1.63499e+02 2.78488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36944e+04 -2.39142e+03 -1.48241e+05 5.74047e+02 -1.35586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43526e+04 -8.12335e+04 1.33436e+06 2.99236e+02 -9.41683e+01 Constr. rmsd 3.08366e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44764999 vol min/aver 0.329! load imb.: force 6.4% pme mesh/force 1.173 Step Time 44765000 89530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33653e+03 2.40080e+04 1.67183e+04 1.78617e+02 2.68797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34657e+04 -2.48917e+03 -1.48363e+05 5.63838e+02 -1.35824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53524e+04 -8.04720e+04 1.33452e+06 3.04740e+02 -2.67176e+02 Constr. rmsd 3.45796e-06 DD step 44769999 vol min/aver 0.355 load imb.: force 4.9% pme mesh/force 1.211 Step Time 44770000 89540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39684e+03 2.45062e+04 1.70091e+04 1.57989e+02 2.76779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36862e+04 -2.62535e+03 -1.48143e+05 5.92656e+02 -1.35024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52661e+04 -7.97578e+04 1.33482e+06 3.04266e+02 -2.72992e+02 Constr. rmsd 3.13839e-06 DD step 44774999 vol min/aver 0.340 load imb.: force 4.8% pme mesh/force 1.219 Step Time 44775000 89550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27187e+03 2.41756e+04 1.68732e+04 1.75395e+02 2.76572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33695e+04 -2.13918e+03 -1.48694e+05 6.05722e+02 -1.35335e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52176e+04 -8.01177e+04 1.33496e+06 3.03998e+02 2.03649e+02 Constr. rmsd 3.25303e-06 DD step 44779999 vol min/aver 0.356 load imb.: force 6.4% pme mesh/force 1.226 Step Time 44780000 89560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33929e+03 2.36196e+04 1.69312e+04 1.59118e+02 2.80351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35570e+04 -1.79046e+03 -1.49467e+05 6.06751e+02 -1.36355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44442e+04 -8.19106e+04 1.33491e+06 2.99741e+02 -5.09120e+02 Constr. rmsd 3.04314e-06 DD step 44784999 vol min/aver 0.371 load imb.: force 5.1% pme mesh/force 1.251 Step Time 44785000 89570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38403e+03 2.35522e+04 1.70611e+04 1.70851e+02 2.94873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35350e+04 -1.27905e+03 -1.49707e+05 5.69388e+02 -1.35835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42597e+04 -8.15753e+04 1.33499e+06 2.98725e+02 -1.57984e+02 Constr. rmsd 3.05810e-06 DD step 44789999 vol min/aver 0.342 load imb.: force 8.7% pme mesh/force 1.213 Step Time 44790000 89580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31855e+03 2.37622e+04 1.66618e+04 1.54318e+02 2.78162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37788e+04 -2.11200e+03 -1.48149e+05 5.71104e+02 -1.35790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51392e+04 -8.06508e+04 1.33518e+06 3.03567e+02 2.99752e+02 Constr. rmsd 3.13915e-06 DD step 44794999 vol min/aver 0.334 load imb.: force 8.6% pme mesh/force 1.233 Step Time 44795000 89590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32125e+03 2.41742e+04 1.66523e+04 1.55158e+02 2.84809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36929e+04 -1.41255e+03 -1.49286e+05 5.90824e+02 -1.35650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52657e+04 -8.03838e+04 1.33545e+06 3.04263e+02 4.17609e+02 Constr. rmsd 3.06299e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44799999 vol min/aver 0.340! load imb.: force 5.8% pme mesh/force 1.194 Step Time 44800000 89600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36532e+03 2.43765e+04 1.68358e+04 1.80071e+02 2.84208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35261e+04 -2.22961e+03 -1.48049e+05 5.70130e+02 -1.34635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53754e+04 -7.92598e+04 1.33537e+06 3.04867e+02 -3.44780e+02 Constr. rmsd 3.17317e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44804999 vol min/aver 0.319! load imb.: force 7.1% pme mesh/force 1.210 Step Time 44805000 89610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25078e+03 2.40447e+04 1.68435e+04 1.56096e+02 2.98360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36269e+04 -2.29068e+03 -1.48439e+05 5.93743e+02 -1.35484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47199e+04 -8.07644e+04 1.33570e+06 3.01258e+02 5.11971e+02 Constr. rmsd 3.13565e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44809999 vol min/aver 0.343! load imb.: force 7.4% pme mesh/force 1.205 Step Time 44810000 89620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32826e+03 2.43579e+04 1.67513e+04 1.34462e+02 2.88263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32917e+04 -2.12945e+03 -1.48340e+05 5.91587e+02 -1.34715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54539e+04 -7.92614e+04 1.33585e+06 3.05300e+02 5.78617e+01 Constr. rmsd 3.31520e-06 DD step 44814999 vol min/aver 0.335 load imb.: force 9.5% pme mesh/force 1.190 Step Time 44815000 89630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40772e+03 2.42709e+04 1.67191e+04 1.65867e+02 2.82288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33753e+04 -2.60136e+03 -1.47900e+05 5.55605e+02 -1.34934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56118e+04 -7.93225e+04 1.33604e+06 3.06169e+02 -3.39748e+02 Constr. rmsd 3.08171e-06 DD step 44819999 vol min/aver 0.343 load imb.: force 10.6% pme mesh/force 1.255 Step Time 44820000 89640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28985e+03 2.42990e+04 1.67321e+04 1.87003e+02 2.86025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38287e+04 -2.30270e+03 -1.48366e+05 5.91766e+02 -1.35537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52688e+04 -8.02684e+04 1.33623e+06 3.04280e+02 3.90269e+02 Constr. rmsd 3.12296e-06 DD step 44824999 vol min/aver 0.347 load imb.: force 7.0% pme mesh/force 1.229 Step Time 44825000 89650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27324e+03 2.41970e+04 1.67488e+04 1.78044e+02 2.87870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37602e+04 -2.42170e+03 -1.47796e+05 5.57990e+02 -1.35144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53359e+04 -7.98081e+04 1.33622e+06 3.04650e+02 -1.41058e+02 Constr. rmsd 3.10645e-06 DD step 44829999 vol min/aver 0.405 load imb.: force 6.3% pme mesh/force 1.215 Step Time 44830000 89660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34331e+03 2.37560e+04 1.66204e+04 1.55454e+02 2.68075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33462e+04 -2.68101e+03 -1.48707e+05 5.48337e+02 -1.36630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45934e+04 -8.20362e+04 1.33631e+06 3.00562e+02 -1.64933e+02 Constr. rmsd 3.21386e-06 DD step 44834999 vol min/aver 0.346 load imb.: force 4.9% pme mesh/force 1.243 Step Time 44835000 89670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42749e+03 2.36263e+04 1.66995e+04 1.83451e+02 2.78325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37307e+04 -1.87308e+03 -1.49390e+05 5.65707e+02 -1.36709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49448e+04 -8.17637e+04 1.33650e+06 3.02497e+02 -1.62393e+02 Constr. rmsd 3.09973e-06 DD step 44839999 vol min/aver 0.370 load imb.: force 9.3% pme mesh/force 1.224 Step Time 44840000 89680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49510e+03 2.43336e+04 1.68774e+04 1.51918e+02 2.77317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36350e+04 -2.68790e+03 -1.48508e+05 5.79079e+02 -1.35620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54621e+04 -8.01583e+04 1.33683e+06 3.05345e+02 -1.84048e+02 Constr. rmsd 3.18026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44844999 vol min/aver 0.338! load imb.: force 9.5% pme mesh/force 1.170 Step Time 44845000 89690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33375e+03 2.40765e+04 1.68191e+04 1.87372e+02 2.81496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35578e+04 -1.73627e+03 -1.49877e+05 5.98817e+02 -1.36340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46176e+04 -8.17227e+04 1.33684e+06 3.00695e+02 3.22543e+01 Constr. rmsd 3.13941e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44849999 vol min/aver 0.341! load imb.: force 5.9% pme mesh/force 1.263 Step Time 44850000 89700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24507e+03 2.40867e+04 1.67136e+04 1.69818e+02 2.78159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33817e+04 -1.92459e+03 -1.48599e+05 6.07202e+02 -1.35301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56181e+04 -7.96830e+04 1.33688e+06 3.06203e+02 7.04128e+01 Constr. rmsd 3.16611e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44854999 vol min/aver 0.310! load imb.: force 9.5% pme mesh/force 1.221 Step Time 44855000 89710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25514e+03 2.40178e+04 1.68176e+04 1.58717e+02 2.87389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33703e+04 -2.25870e+03 -1.48062e+05 5.81791e+02 -1.34986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50464e+04 -7.99392e+04 1.33687e+06 3.03056e+02 3.95482e+01 Constr. rmsd 3.15828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44859999 vol min/aver 0.323! load imb.: force 5.8% pme mesh/force 1.223 Step Time 44860000 89720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46878e+03 2.38321e+04 1.68185e+04 1.70092e+02 2.75539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35633e+04 -2.06796e+03 -1.49142e+05 5.48430e+02 -1.36180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48470e+04 -8.13328e+04 1.33742e+06 3.01958e+02 1.94847e+01 Constr. rmsd 3.14214e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44864999 vol min/aver 0.315! load imb.: force 7.0% pme mesh/force 1.221 Step Time 44865000 89730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49638e+03 2.38074e+04 1.64579e+04 1.70160e+02 2.84899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30820e+04 -1.65929e+03 -1.49355e+05 5.95401e+02 -1.35720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49787e+04 -8.07417e+04 1.33752e+06 3.02683e+02 2.86784e+01 Constr. rmsd 3.13730e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44869999 vol min/aver 0.305! load imb.: force 6.4% pme mesh/force 1.241 Step Time 44870000 89740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31584e+03 2.40529e+04 1.66042e+04 2.08414e+02 2.81864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32472e+04 -2.33122e+03 -1.49193e+05 5.62444e+02 -1.36209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51810e+04 -8.10283e+04 1.33795e+06 3.03797e+02 6.28822e+01 Constr. rmsd 3.17063e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44874999 vol min/aver 0.312! load imb.: force 6.6% pme mesh/force 1.239 Step Time 44875000 89750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29303e+03 2.39096e+04 1.65733e+04 1.70363e+02 2.80658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33431e+04 -1.50904e+03 -1.49100e+05 5.86361e+02 -1.35613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47269e+04 -8.08860e+04 1.33790e+06 3.01297e+02 7.18719e+02 Constr. rmsd 3.14006e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44879999 vol min/aver 0.319! load imb.: force 8.0% pme mesh/force 1.200 Step Time 44880000 89760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36284e+03 2.40214e+04 1.66844e+04 1.84259e+02 2.85638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36985e+04 -2.44812e+03 -1.48399e+05 5.98473e+02 -1.35838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43159e+04 -8.15222e+04 1.33811e+06 2.99034e+02 1.20584e+02 Constr. rmsd 3.12809e-06 DD step 44884999 vol min/aver 0.344 load imb.: force 5.6% pme mesh/force 1.231 Step Time 44885000 89770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28096e+03 2.38809e+04 1.65779e+04 1.62291e+02 2.80459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34458e+04 -1.73099e+03 -1.49112e+05 5.89857e+02 -1.35992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50943e+04 -8.08982e+04 1.33800e+06 3.03319e+02 -3.30168e+00 Constr. rmsd 3.11065e-06 DD step 44889999 vol min/aver 0.330 load imb.: force 4.8% pme mesh/force 1.234 Step Time 44890000 89780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47263e+03 2.38095e+04 1.67423e+04 1.51115e+02 2.80090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34409e+04 -2.14960e+03 -1.48575e+05 5.87800e+02 -1.35601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47675e+04 -8.08333e+04 1.33836e+06 3.01521e+02 1.88687e+02 Constr. rmsd 3.22944e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44894999 vol min/aver 0.303! load imb.: force 7.7% pme mesh/force 1.175 Step Time 44895000 89790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40421e+03 2.38211e+04 1.66140e+04 1.87234e+02 2.85999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33485e+04 -2.57537e+03 -1.48294e+05 5.73885e+02 -1.35757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43638e+04 -8.13934e+04 1.33866e+06 2.99298e+02 2.70515e+02 Constr. rmsd 3.19352e-06 DD step 44899999 vol min/aver 0.358 load imb.: force 5.3% pme mesh/force 1.227 Step Time 44900000 89800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34415e+03 2.42915e+04 1.67207e+04 2.01356e+02 2.79783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34857e+04 -2.03017e+03 -1.49011e+05 5.57310e+02 -1.35614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44051e+04 -8.12085e+04 1.33865e+06 2.99526e+02 3.05191e-01 Constr. rmsd 2.99178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 44904999 vol min/aver 0.331! load imb.: force 6.6% pme mesh/force 1.206 Step Time 44905000 89810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33701e+03 2.36989e+04 1.68774e+04 1.75436e+02 2.82848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31367e+04 -1.77593e+03 -1.49598e+05 5.70923e+02 -1.36022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54618e+04 -8.05605e+04 1.33914e+06 3.05343e+02 5.41611e+01 Constr. rmsd 3.23850e-06 DD step 44909999 vol min/aver 0.400 load imb.: force 4.7% pme mesh/force 1.195 Step Time 44910000 89820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51566e+03 2.42139e+04 1.66090e+04 1.88364e+02 2.78902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30013e+04 -2.06592e+03 -1.49368e+05 6.49690e+02 -1.35469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57438e+04 -7.97255e+04 1.33914e+06 3.06896e+02 -2.10571e+02 Constr. rmsd 3.32884e-06 DD step 44914999 vol min/aver 0.459 load imb.: force 6.0% pme mesh/force 1.222 Step Time 44915000 89830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48522e+03 2.40421e+04 1.68627e+04 1.87893e+02 2.77035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33587e+04 -1.69564e+03 -1.49367e+05 5.85688e+02 -1.35487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45399e+04 -8.09474e+04 1.33932e+06 3.00267e+02 -3.79156e+02 Constr. rmsd 3.11981e-06 DD step 44919999 vol min/aver 0.325 load imb.: force 6.0% pme mesh/force 1.226 Step Time 44920000 89840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36731e+03 2.39122e+04 1.66798e+04 1.99742e+02 2.65146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34098e+04 -2.35062e+03 -1.48271e+05 5.80434e+02 -1.35640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43831e+04 -8.12574e+04 1.33934e+06 2.99404e+02 -3.83479e+01 Constr. rmsd 3.11022e-06 DD step 44924999 vol min/aver 0.343 load imb.: force 6.5% pme mesh/force 1.216 Step Time 44925000 89850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42655e+03 2.39976e+04 1.66757e+04 1.58328e+02 2.76897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31602e+04 -2.22015e+03 -1.49594e+05 5.71877e+02 -1.36375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41810e+04 -8.21938e+04 1.33960e+06 2.98292e+02 -2.53895e+02 Constr. rmsd 3.08489e-06 DD step 44929999 vol min/aver 0.364 load imb.: force 4.6% pme mesh/force 1.238 Step Time 44930000 89860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43684e+03 2.40222e+04 1.66734e+04 1.82659e+02 2.74105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30723e+04 -2.61538e+03 -1.48066e+05 5.97561e+02 -1.35100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57324e+04 -7.93674e+04 1.33959e+06 3.06833e+02 -4.13557e+02 Constr. rmsd 3.21548e-06 DD step 44934999 vol min/aver 0.417 load imb.: force 6.3% pme mesh/force 1.199 Step Time 44935000 89870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41404e+03 2.40367e+04 1.67760e+04 1.56024e+02 2.85727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29396e+04 -1.88285e+03 -1.48910e+05 5.48060e+02 -1.34944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54112e+04 -7.95326e+04 1.33992e+06 3.05064e+02 9.49628e+01 Constr. rmsd 3.27051e-06 DD step 44939999 vol min/aver 0.350 load imb.: force 8.0% pme mesh/force 1.225 Step Time 44940000 89880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68079e+03 2.37889e+04 1.67199e+04 1.47556e+02 2.75291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31982e+04 -2.52650e+03 -1.48951e+05 5.82946e+02 -1.36002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46039e+04 -8.13984e+04 1.34014e+06 3.00620e+02 -9.73753e+02 Constr. rmsd 3.17743e-06 DD step 44944999 vol min/aver 0.354 load imb.: force 6.0% pme mesh/force 1.205 Step Time 44945000 89890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36358e+03 2.40804e+04 1.65950e+04 1.65182e+02 2.67573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29152e+04 -1.86355e+03 -1.49613e+05 5.93441e+02 -1.35918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45969e+04 -8.13210e+04 1.34019e+06 3.00581e+02 -3.71658e+02 Constr. rmsd 3.06299e-06 DD step 44949999 vol min/aver 0.442 load imb.: force 4.8% pme mesh/force 1.211 Step Time 44950000 89900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40902e+03 2.40475e+04 1.67505e+04 1.66400e+02 2.92542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30425e+04 -2.59774e+03 -1.47775e+05 5.44322e+02 -1.34572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54779e+04 -7.90938e+04 1.34036e+06 3.05432e+02 2.87356e+02 Constr. rmsd 3.27622e-06 DD step 44954999 vol min/aver 0.414 load imb.: force 7.7% pme mesh/force 1.180 Step Time 44955000 89910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48827e+03 2.39960e+04 1.67098e+04 1.25398e+02 2.83334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30291e+04 -2.37907e+03 -1.48768e+05 6.10861e+02 -1.35412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51016e+04 -8.03105e+04 1.34045e+06 3.03360e+02 6.31479e+01 Constr. rmsd 3.16051e-06 DD step 44959999 vol min/aver 0.387 load imb.: force 20.6% pme mesh/force 1.027 Step Time 44960000 89920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16877e+03 2.36668e+04 1.67770e+04 1.77915e+02 2.93686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28438e+04 -2.02610e+03 -1.48831e+05 5.65059e+02 -1.35408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52527e+04 -8.01558e+04 1.34078e+06 3.04192e+02 2.03538e+02 Constr. rmsd 3.14761e-06 DD step 44964999 vol min/aver 0.404 load imb.: force 6.3% pme mesh/force 1.261 Step Time 44965000 89930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33271e+03 2.38907e+04 1.69129e+04 1.78504e+02 2.74166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33104e+04 -2.55123e+03 -1.48040e+05 5.47708e+02 -1.35298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51247e+04 -8.01732e+04 1.34080e+06 3.03487e+02 -4.84825e+02 Constr. rmsd 3.09361e-06 DD step 44969999 vol min/aver 0.341 load imb.: force 9.7% pme mesh/force 1.204 Step Time 44970000 89940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24093e+03 2.40746e+04 1.68674e+04 1.70950e+02 2.97110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32343e+04 -1.84279e+03 -1.49123e+05 5.63103e+02 -1.35312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53559e+04 -7.99564e+04 1.34112e+06 3.04760e+02 6.50954e+02 Constr. rmsd 3.26487e-06 DD step 44974999 vol min/aver 0.333 load imb.: force 6.1% pme mesh/force 1.182 Step Time 44975000 89950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45078e+03 2.39649e+04 1.67901e+04 1.28592e+02 2.83127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29512e+04 -2.72044e+03 -1.47912e+05 5.97898e+02 -1.34820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50056e+04 -7.98142e+04 1.34114e+06 3.02831e+02 -2.94154e+02 Constr. rmsd 3.09566e-06 DD step 44979999 vol min/aver 0.441 load imb.: force 6.8% pme mesh/force 1.193 Step Time 44980000 89960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37867e+03 2.42056e+04 1.69680e+04 1.93000e+02 2.86313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33508e+04 -2.40164e+03 -1.47833e+05 5.98007e+02 -1.34379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59667e+04 -7.84127e+04 1.34100e+06 3.08122e+02 -3.01914e+02 Constr. rmsd 3.07817e-06 DD step 44984999 vol min/aver 0.480 load imb.: force 5.3% pme mesh/force 1.196 Step Time 44985000 89970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52152e+03 2.36582e+04 1.65318e+04 1.67892e+02 2.81062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28634e+04 -2.83133e+03 -1.48989e+05 5.48551e+02 -1.36445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50357e+04 -8.14091e+04 1.34144e+06 3.02997e+02 -3.32085e+02 Constr. rmsd 3.29550e-06 DD step 44989999 vol min/aver 0.362 load imb.: force 7.1% pme mesh/force 1.186 Step Time 44990000 89980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41709e+03 2.41975e+04 1.68068e+04 1.39921e+02 2.86623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31212e+04 -1.84563e+03 -1.49238e+05 6.15639e+02 -1.35161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57180e+04 -7.94435e+04 1.34155e+06 3.06753e+02 -3.52656e+02 Constr. rmsd 3.48605e-06 DD step 44994999 vol min/aver 0.339 load imb.: force 5.4% pme mesh/force 1.201 Step Time 44995000 89990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44866e+03 2.41007e+04 1.66716e+04 1.60840e+02 2.79024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28472e+04 -1.93978e+03 -1.49224e+05 5.74581e+02 -1.35264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48128e+04 -8.04512e+04 1.34152e+06 3.01770e+02 -2.20484e+02 Constr. rmsd 3.16967e-06 DD step 44999999 vol min/aver 0.375 load imb.: force 6.2% pme mesh/force 1.165 Step Time 45000000 90000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32628e+03 2.36465e+04 1.67098e+04 1.91842e+02 2.78334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32920e+04 -1.88202e+03 -1.49898e+05 5.83844e+02 -1.36831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51017e+04 -8.17288e+04 1.34200e+06 3.03361e+02 4.90897e+02 Constr. rmsd 3.20831e-06 DD step 45004999 vol min/aver 0.402 load imb.: force 8.4% pme mesh/force 1.220 Step Time 45005000 90010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42236e+03 2.40358e+04 1.68234e+04 1.42468e+02 2.85904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31875e+04 -2.25148e+03 -1.49468e+05 5.63235e+02 -1.36060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51337e+04 -8.09266e+04 1.34206e+06 3.03536e+02 -4.39263e+01 Constr. rmsd 3.16912e-06 DD step 45009999 vol min/aver 0.321 load imb.: force 8.3% pme mesh/force 1.152 Step Time 45010000 90020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53131e+03 2.41984e+04 1.70520e+04 1.99706e+02 2.86479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33716e+04 -1.94038e+03 -1.48311e+05 5.66958e+02 -1.34210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56219e+04 -7.85883e+04 1.34201e+06 3.06225e+02 4.65082e+01 Constr. rmsd 3.26812e-06 DD step 45014999 vol min/aver 0.333 load imb.: force 7.5% pme mesh/force 1.173 Step Time 45015000 90030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27594e+03 2.40157e+04 1.66825e+04 1.93488e+02 2.86847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30820e+04 -1.76301e+03 -1.49149e+05 5.79958e+02 -1.35378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50977e+04 -8.02803e+04 1.34213e+06 3.03339e+02 3.60317e+02 Constr. rmsd 3.22648e-06 DD step 45019999 vol min/aver 0.367 load imb.: force 9.7% pme mesh/force 1.201 Step Time 45020000 90040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46925e+03 2.36462e+04 1.68099e+04 1.62124e+02 2.81626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28281e+04 -2.14514e+03 -1.49571e+05 5.65768e+02 -1.36074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44319e+04 -8.16424e+04 1.34240e+06 2.99673e+02 -2.54536e+02 Constr. rmsd 3.14603e-06 DD step 45024999 vol min/aver 0.337 load imb.: force 4.9% pme mesh/force 1.234 Step Time 45025000 90050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56181e+03 2.38739e+04 1.66898e+04 1.72086e+02 2.77102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31518e+04 -2.61785e+03 -1.48197e+05 5.68701e+02 -1.35329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49966e+04 -8.03322e+04 1.34247e+06 3.02782e+02 -4.55219e+02 Constr. rmsd 3.23148e-06 DD step 45029999 vol min/aver 0.351 load imb.: force 5.2% pme mesh/force 1.193 Step Time 45030000 90060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35978e+03 2.40936e+04 1.67070e+04 1.80771e+02 2.72912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32134e+04 -2.24585e+03 -1.48798e+05 5.37215e+02 -1.35650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55610e+04 -8.00892e+04 1.34283e+06 3.05889e+02 -3.70824e+01 Constr. rmsd 3.15864e-06 DD step 45034999 vol min/aver 0.373 load imb.: force 5.2% pme mesh/force 1.189 Step Time 45035000 90070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45637e+03 2.40737e+04 1.66154e+04 1.53046e+02 2.76843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30135e+04 -2.41318e+03 -1.48634e+05 5.64515e+02 -1.35429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54133e+04 -8.00156e+04 1.34294e+06 3.05076e+02 1.95082e+01 Constr. rmsd 3.13655e-06 DD step 45039999 vol min/aver 0.354 load imb.: force 7.3% pme mesh/force 1.185 Step Time 45040000 90080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34762e+03 2.38788e+04 1.68083e+04 1.56644e+02 2.89491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31278e+04 -2.21201e+03 -1.49323e+05 5.48887e+02 -1.36028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54495e+04 -8.05784e+04 1.34289e+06 3.05275e+02 -7.12675e+01 Constr. rmsd 3.25813e-06 DD step 45044999 vol min/aver 0.388 load imb.: force 7.1% pme mesh/force 1.218 Step Time 45045000 90090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39753e+03 2.40699e+04 1.66206e+04 1.71852e+02 2.76739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31737e+04 -2.81051e+03 -1.48159e+05 5.84657e+02 -1.35531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49523e+04 -8.05791e+04 1.34339e+06 3.02538e+02 -1.94699e+02 Constr. rmsd 3.18486e-06 DD step 45049999 vol min/aver 0.353 load imb.: force 8.0% pme mesh/force 1.214 Step Time 45050000 90100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39319e+03 2.42436e+04 1.66789e+04 1.53743e+02 2.62910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34086e+04 -2.40616e+03 -1.48545e+05 5.65647e+02 -1.35696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43672e+04 -8.13285e+04 1.34350e+06 2.99317e+02 -2.33487e+02 Constr. rmsd 3.19517e-06 DD step 45054999 vol min/aver 0.399 load imb.: force 6.8% pme mesh/force 1.213 Step Time 45055000 90110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26018e+03 2.40694e+04 1.67289e+04 1.57478e+02 2.79771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33879e+04 -2.03893e+03 -1.49023e+05 5.91026e+02 -1.35845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46710e+04 -8.11743e+04 1.34375e+06 3.00989e+02 3.82380e+02 Constr. rmsd 3.21791e-06 DD step 45059999 vol min/aver 0.365 load imb.: force 7.5% pme mesh/force 1.237 Step Time 45060000 90120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46867e+03 2.42104e+04 1.67751e+04 1.85535e+02 2.79000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31643e+04 -3.10497e+03 -1.48026e+05 5.92372e+02 -1.35273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45163e+04 -8.07571e+04 1.34376e+06 3.00138e+02 -9.63989e+02 Constr. rmsd 3.09574e-06 DD step 45064999 vol min/aver 0.380 load imb.: force 7.6% pme mesh/force 1.218 Step Time 45065000 90130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27655e+03 2.44113e+04 1.67728e+04 1.75949e+02 2.80540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33519e+04 -2.37006e+03 -1.48883e+05 5.84035e+02 -1.35579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51433e+04 -8.04354e+04 1.34390e+06 3.03589e+02 2.94465e+02 Constr. rmsd 3.29654e-06 DD step 45069999 vol min/aver 0.357 load imb.: force 6.5% pme mesh/force 1.225 Step Time 45070000 90140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33902e+03 2.33469e+04 1.67316e+04 1.46358e+02 2.91617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32290e+04 -1.73063e+03 -1.49675e+05 5.67617e+02 -1.36587e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51431e+04 -8.14440e+04 1.34397e+06 3.03588e+02 -1.45203e+02 Constr. rmsd 3.16983e-06 DD step 45074999 vol min/aver 0.337 load imb.: force 7.5% pme mesh/force 1.192 Step Time 45075000 90150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34322e+03 2.40350e+04 1.69506e+04 2.10846e+02 2.72287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33811e+04 -2.16778e+03 -1.49255e+05 5.32332e+02 -1.36009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49591e+04 -8.10495e+04 1.34422e+06 3.02575e+02 -6.55659e+01 Constr. rmsd 3.29091e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45079999 vol min/aver 0.313! load imb.: force 8.9% pme mesh/force 1.222 Step Time 45080000 90160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49821e+03 2.37614e+04 1.68017e+04 1.71409e+02 2.79149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28989e+04 -2.12806e+03 -1.48990e+05 5.67391e+02 -1.35426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44569e+04 -8.09688e+04 1.34432e+06 2.99810e+02 -1.25780e+02 Constr. rmsd 3.15443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45084999 vol min/aver 0.351! load imb.: force 5.2% pme mesh/force 1.221 Step Time 45085000 90170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27793e+03 2.45264e+04 1.68664e+04 1.57383e+02 2.77590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34350e+04 -2.34689e+03 -1.48287e+05 5.90547e+02 -1.34874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49853e+04 -7.98891e+04 1.34451e+06 3.02720e+02 2.54212e+02 Constr. rmsd 3.17513e-06 DD step 45089999 vol min/aver 0.353 load imb.: force 7.9% pme mesh/force 1.222 Step Time 45090000 90180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42592e+03 2.40060e+04 1.66682e+04 1.57020e+02 2.68906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37181e+04 -2.26141e+03 -1.47937e+05 5.58270e+02 -1.35412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45582e+04 -8.08543e+04 1.34459e+06 3.00368e+02 -1.08302e+01 Constr. rmsd 3.11771e-06 DD step 45094999 vol min/aver 0.419 load imb.: force 5.2% pme mesh/force 1.225 Step Time 45095000 90190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33344e+03 2.37056e+04 1.65724e+04 1.84062e+02 2.70340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32806e+04 -1.50628e+03 -1.49963e+05 5.62657e+02 -1.36688e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51237e+04 -8.15641e+04 1.34470e+06 3.03482e+02 -3.44103e+02 Constr. rmsd 3.17410e-06 DD step 45099999 vol min/aver 0.354 load imb.: force 5.4% pme mesh/force 1.198 Step Time 45100000 90200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50900e+03 2.40049e+04 1.67709e+04 1.87624e+02 2.82935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35650e+04 -3.05058e+03 -1.47821e+05 5.85685e+02 -1.35549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51685e+04 -8.03804e+04 1.34501e+06 3.03728e+02 -1.14759e+02 Constr. rmsd 3.21755e-06 DD step 45104999 vol min/aver 0.329 load imb.: force 6.4% pme mesh/force 1.204 Step Time 45105000 90210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39936e+03 2.40039e+04 1.68268e+04 1.95859e+02 2.77688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33743e+04 -2.41047e+03 -1.47971e+05 5.49679e+02 -1.35003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57975e+04 -7.92053e+04 1.34499e+06 3.07191e+02 -1.14543e+01 Constr. rmsd 3.31615e-06 DD step 45109999 vol min/aver 0.340 load imb.: force 5.9% pme mesh/force 1.209 Step Time 45110000 90220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42074e+03 2.39252e+04 1.67631e+04 1.73803e+02 2.83440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33748e+04 -2.76372e+03 -1.48869e+05 5.23656e+02 -1.36367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41699e+04 -8.21968e+04 1.34523e+06 2.98230e+02 2.99506e+02 Constr. rmsd 3.19200e-06 DD step 45114999 vol min/aver 0.359 load imb.: force 5.8% pme mesh/force 1.221 Step Time 45115000 90230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43933e+03 2.38453e+04 1.70052e+04 1.95363e+02 2.80598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34527e+04 -2.41195e+03 -1.49173e+05 5.58965e+02 -1.36187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51868e+04 -8.10005e+04 1.34559e+06 3.03829e+02 -1.92663e+02 Constr. rmsd 3.28207e-06 DD step 45119999 vol min/aver 0.378 load imb.: force 6.1% pme mesh/force 1.224 Step Time 45120000 90240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20083e+03 2.42665e+04 1.69429e+04 1.53844e+02 2.75716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27600e+04 -2.47132e+03 -1.48070e+05 6.03384e+02 -1.34377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44613e+04 -7.99157e+04 1.34542e+06 2.99835e+02 -3.05271e+01 Constr. rmsd 3.32588e-06 DD step 45124999 vol min/aver 0.337 load imb.: force 5.6% pme mesh/force 1.221 Step Time 45125000 90250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32356e+03 2.45149e+04 1.68141e+04 1.30464e+02 2.78489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31088e+04 -2.57023e+03 -1.49080e+05 5.87133e+02 -1.35604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49649e+04 -8.06394e+04 1.34586e+06 3.02607e+02 1.98499e+02 Constr. rmsd 3.07906e-06 DD step 45129999 vol min/aver 0.372 load imb.: force 7.1% pme mesh/force 1.215 Step Time 45130000 90260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33698e+03 2.39487e+04 1.66211e+04 2.12224e+02 2.90183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31716e+04 -2.00120e+03 -1.49690e+05 5.74977e+02 -1.36267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45229e+04 -8.17442e+04 1.34589e+06 3.00174e+02 4.81496e+02 Constr. rmsd 3.13094e-06 DD step 45134999 vol min/aver 0.395 load imb.: force 6.6% pme mesh/force 1.200 Step Time 45135000 90270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25417e+03 2.38216e+04 1.67253e+04 1.47298e+02 2.82964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36132e+04 -2.32685e+03 -1.48639e+05 5.80643e+02 -1.36220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52011e+04 -8.10190e+04 1.34585e+06 3.03908e+02 -3.06341e+02 Constr. rmsd 3.24896e-06 DD step 45139999 vol min/aver 0.407 load imb.: force 6.4% pme mesh/force 1.183 Step Time 45140000 90280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48891e+03 2.39565e+04 1.67337e+04 1.59983e+02 2.78413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31157e+04 -2.37296e+03 -1.48799e+05 5.63289e+02 -1.35601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46749e+04 -8.09266e+04 1.34616e+06 3.01010e+02 -1.63511e+02 Constr. rmsd 3.27706e-06 DD step 45144999 vol min/aver 0.365 load imb.: force 5.7% pme mesh/force 1.215 Step Time 45145000 90290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45300e+03 2.39229e+04 1.65045e+04 1.88051e+02 2.89233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28954e+04 -2.25419e+03 -1.48720e+05 6.26053e+02 -1.35283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46342e+04 -8.06489e+04 1.34624e+06 3.00786e+02 2.52362e+02 Constr. rmsd 3.15603e-06 DD step 45149999 vol min/aver 0.326 load imb.: force 5.2% pme mesh/force 1.221 Step Time 45150000 90300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45749e+03 2.40014e+04 1.67139e+04 1.51098e+02 2.77926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34306e+04 -2.40327e+03 -1.48017e+05 6.08758e+02 -1.35139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51788e+04 -7.99601e+04 1.34654e+06 3.03785e+02 1.09129e+02 Constr. rmsd 3.30387e-06 DD step 45154999 vol min/aver 0.343 load imb.: force 9.9% pme mesh/force 1.206 Step Time 45155000 90310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43919e+03 2.40603e+04 1.69986e+04 1.49816e+02 2.85749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28100e+04 -2.99932e+03 -1.48061e+05 6.33153e+02 -1.34732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45076e+04 -8.02247e+04 1.34668e+06 3.00090e+02 -2.46519e+02 Constr. rmsd 3.16648e-06 DD step 45159999 vol min/aver 0.409 load imb.: force 6.9% pme mesh/force 1.237 Step Time 45160000 90320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38763e+03 2.38975e+04 1.66922e+04 1.67799e+02 2.82472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30345e+04 -2.30924e+03 -1.49257e+05 5.69600e+02 -1.36062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55552e+04 -8.05065e+04 1.34691e+06 3.05857e+02 -2.82671e+02 Constr. rmsd 3.19275e-06 DD step 45164999 vol min/aver 0.339 load imb.: force 5.4% pme mesh/force 1.238 Step Time 45165000 90330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26936e+03 2.38332e+04 1.67010e+04 1.63572e+02 2.85673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30390e+04 -1.65967e+03 -1.50194e+05 5.80614e+02 -1.36488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56424e+04 -8.08454e+04 1.34701e+06 3.06337e+02 3.75389e+02 Constr. rmsd 3.16461e-06 DD step 45169999 vol min/aver 0.352 load imb.: force 5.7% pme mesh/force 1.184 Step Time 45170000 90340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40879e+03 2.41434e+04 1.66663e+04 1.66565e+02 2.83030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29896e+04 -2.54449e+03 -1.48984e+05 6.09502e+02 -1.35694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45001e+04 -8.11934e+04 1.34725e+06 3.00048e+02 -2.11101e+01 Constr. rmsd 3.19443e-06 DD step 45174999 vol min/aver 0.323 load imb.: force 6.9% pme mesh/force 1.216 Step Time 45175000 90350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41021e+03 2.44992e+04 1.68019e+04 1.71932e+02 2.91843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34181e+04 -2.06233e+03 -1.48782e+05 6.01861e+02 -1.34859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47422e+04 -8.01168e+04 1.34741e+06 3.01381e+02 3.10971e+02 Constr. rmsd 3.13278e-06 DD step 45179999 vol min/aver 0.324 load imb.: force 5.8% pme mesh/force 1.217 Step Time 45180000 90360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40890e+03 2.41859e+04 1.68122e+04 1.97670e+02 2.85183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34006e+04 -2.42046e+03 -1.49083e+05 5.83042e+02 -1.35864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43727e+04 -8.14915e+04 1.34729e+06 2.99347e+02 8.02322e+01 Constr. rmsd 3.09593e-06 DD step 45184999 vol min/aver 0.329 load imb.: force 5.3% pme mesh/force 1.216 Step Time 45185000 90370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25377e+03 2.42171e+04 1.65835e+04 1.38195e+02 2.74477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35163e+04 -2.40947e+03 -1.48502e+05 6.05360e+02 -1.35885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56251e+04 -8.02595e+04 1.34754e+06 3.06242e+02 -3.49380e+01 Constr. rmsd 3.42526e-06 DD step 45189999 vol min/aver 0.328 load imb.: force 5.3% pme mesh/force 1.192 Step Time 45190000 90380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41583e+03 2.43034e+04 1.68250e+04 1.73412e+02 2.80843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35357e+04 -2.57067e+03 -1.48337e+05 6.01140e+02 -1.35316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52040e+04 -8.01117e+04 1.34764e+06 3.03924e+02 -2.30734e+02 Constr. rmsd 3.29018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45194999 vol min/aver 0.331! load imb.: force 5.1% pme mesh/force 1.164 Step Time 45195000 90390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48238e+03 2.37941e+04 1.67757e+04 1.65833e+02 2.76694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35288e+04 -2.12740e+03 -1.48831e+05 6.07265e+02 -1.35895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52601e+04 -8.06348e+04 1.34767e+06 3.04233e+02 4.49054e+02 Constr. rmsd 3.20904e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45199999 vol min/aver 0.317! load imb.: force 6.4% pme mesh/force 1.188 Step Time 45200000 90400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30471e+03 2.38162e+04 1.67827e+04 2.06112e+02 2.86421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33202e+04 -2.87614e+03 -1.48069e+05 5.61424e+02 -1.35730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55288e+04 -8.02016e+04 1.34785e+06 3.05712e+02 7.54392e+00 Constr. rmsd 3.39735e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45204999 vol min/aver 0.311! load imb.: force 6.0% pme mesh/force 1.205 Step Time 45205000 90410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37426e+03 2.39780e+04 1.69076e+04 1.72206e+02 2.89410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31454e+04 -2.53506e+03 -1.48701e+05 5.45104e+02 -1.35510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50991e+04 -8.04109e+04 1.34816e+06 3.03346e+02 -1.04513e+02 Constr. rmsd 3.16655e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45209999 vol min/aver 0.295! load imb.: force 5.8% pme mesh/force 1.183 Step Time 45210000 90420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33160e+03 2.41352e+04 1.65689e+04 1.70961e+02 2.90930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27849e+04 -2.88316e+03 -1.48298e+05 6.12011e+02 -1.35238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54189e+04 -7.98195e+04 1.34826e+06 3.05107e+02 4.60123e+02 Constr. rmsd 3.17678e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45214999 vol min/aver 0.310! load imb.: force 8.3% pme mesh/force 1.197 Step Time 45215000 90430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46151e+03 2.34699e+04 1.68305e+04 1.65472e+02 2.86079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33203e+04 -2.14844e+03 -1.49399e+05 5.91591e+02 -1.36488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43258e+04 -8.21626e+04 1.34838e+06 2.99089e+02 5.16607e+01 Constr. rmsd 3.14943e-06 DD step 45219999 vol min/aver 0.331 load imb.: force 7.2% pme mesh/force 1.211 Step Time 45220000 90440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38661e+03 2.35578e+04 1.69311e+04 1.54898e+02 2.78190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35136e+04 -2.39502e+03 -1.49079e+05 5.59862e+02 -1.36616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51165e+04 -8.14990e+04 1.34871e+06 3.03442e+02 2.39356e+01 Constr. rmsd 3.27154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45224999 vol min/aver 0.335! load imb.: force 10.4% pme mesh/force 1.165 Step Time 45225000 90450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42224e+03 2.35786e+04 1.67409e+04 1.53877e+02 2.81904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32905e+04 -2.36418e+03 -1.48882e+05 5.93646e+02 -1.36228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52792e+04 -8.09493e+04 1.34864e+06 3.04338e+02 -2.25355e+02 Constr. rmsd 3.25845e-06 DD step 45229999 vol min/aver 0.333 load imb.: force 6.8% pme mesh/force 1.153 Step Time 45230000 90460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49332e+03 2.41931e+04 1.66323e+04 1.57324e+02 2.79096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32425e+04 -1.98870e+03 -1.49284e+05 5.74640e+02 -1.35673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48269e+04 -8.08463e+04 1.34878e+06 3.01848e+02 2.35195e+02 Constr. rmsd 3.27921e-06 DD step 45234999 vol min/aver 0.328 load imb.: force 4.7% pme mesh/force 1.184 Step Time 45235000 90470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31315e+03 2.39211e+04 1.68682e+04 2.20750e+02 2.83758e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30571e+04 -2.02490e+03 -1.49203e+05 5.61325e+02 -1.35563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46865e+04 -8.08765e+04 1.34900e+06 3.01075e+02 -6.06250e+01 Constr. rmsd 3.16286e-06 DD step 45239999 vol min/aver 0.317 load imb.: force 7.7% pme mesh/force 1.183 Step Time 45240000 90480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28928e+03 2.39403e+04 1.67935e+04 1.69168e+02 2.72793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32861e+04 -1.57247e+03 -1.49395e+05 5.68777e+02 -1.35765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50927e+04 -8.06721e+04 1.34902e+06 3.03311e+02 7.07225e+01 Constr. rmsd 3.30957e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45244999 vol min/aver 0.309! load imb.: force 6.5% pme mesh/force 1.173 Step Time 45245000 90490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34644e+03 2.40894e+04 1.67860e+04 1.48332e+02 2.84233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35383e+04 -2.31594e+03 -1.48796e+05 5.63896e+02 -1.35874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48900e+04 -8.09839e+04 1.34934e+06 3.02195e+02 2.44731e+02 Constr. rmsd 3.14217e-06 DD step 45249999 vol min/aver 0.316 load imb.: force 6.5% pme mesh/force 1.242 Step Time 45250000 90500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40534e+03 2.42803e+04 1.68402e+04 1.45019e+02 2.78040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33570e+04 -2.41165e+03 -1.48347e+05 5.74058e+02 -1.35090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48849e+04 -8.02050e+04 1.34934e+06 3.02167e+02 2.26109e+02 Constr. rmsd 3.30709e-06 DD step 45254999 vol min/aver 0.345 load imb.: force 7.3% pme mesh/force 1.199 Step Time 45255000 90510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29867e+03 2.36785e+04 1.68794e+04 1.61324e+02 2.86909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33308e+04 -1.96066e+03 -1.48753e+05 6.07481e+02 -1.35550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48563e+04 -8.06940e+04 1.34971e+06 3.02010e+02 -6.96313e+01 Constr. rmsd 3.24348e-06 DD step 45259999 vol min/aver 0.353 load imb.: force 22.2% pme mesh/force 1.037 Step Time 45260000 90520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36370e+03 2.42357e+04 1.68742e+04 1.65945e+02 2.82176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32539e+04 -1.88111e+03 -1.49389e+05 5.76060e+02 -1.35486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53735e+04 -8.01127e+04 1.34996e+06 3.04857e+02 3.00766e+02 Constr. rmsd 3.11190e-06 DD step 45264999 vol min/aver 0.324 load imb.: force 6.7% pme mesh/force 1.172 Step Time 45265000 90530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32570e+03 2.35514e+04 1.66899e+04 1.66669e+02 2.84567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32785e+04 -1.51819e+03 -1.50085e+05 5.59536e+02 -1.36743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45705e+04 -8.21723e+04 1.34986e+06 3.00436e+02 2.49538e+02 Constr. rmsd 3.04210e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45269999 vol min/aver 0.331! load imb.: force 6.7% pme mesh/force 1.205 Step Time 45270000 90540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26694e+03 2.37619e+04 1.68980e+04 1.43057e+02 2.81450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30914e+04 -1.98401e+03 -1.49517e+05 5.58143e+02 -1.36150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50107e+04 -8.11390e+04 1.35001e+06 3.02859e+02 -1.87392e+02 Constr. rmsd 3.17997e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45274999 vol min/aver 0.365! load imb.: force 15.7% pme mesh/force 1.227 Step Time 45275000 90550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33973e+03 2.38109e+04 1.66744e+04 1.43762e+02 2.84102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33679e+04 -1.82179e+03 -1.49139e+05 5.89428e+02 -1.35930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54932e+04 -8.04365e+04 1.34994e+06 3.05516e+02 3.38889e+01 Constr. rmsd 3.19507e-06 DD step 45279999 vol min/aver 0.310 load imb.: force 6.6% pme mesh/force 1.164 Step Time 45280000 90560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50356e+03 2.37086e+04 1.69781e+04 2.15946e+02 2.84517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34426e+04 -1.55321e+03 -1.49596e+05 6.27836e+02 -1.35713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49018e+04 -8.08112e+04 1.35032e+06 3.02260e+02 1.01413e+02 Constr. rmsd 2.98811e-06 DD step 45284999 vol min/aver 0.344 load imb.: force 6.2% pme mesh/force 1.240 Step Time 45285000 90570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29328e+03 2.42208e+04 1.70637e+04 1.59278e+02 2.93055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33338e+04 -2.12859e+03 -1.48338e+05 6.18120e+02 -1.34514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56624e+04 -7.88521e+04 1.35038e+06 3.06447e+02 2.06064e+02 Constr. rmsd 3.23997e-06 DD step 45289999 vol min/aver 0.356 load imb.: force 6.5% pme mesh/force 1.235 Step Time 45290000 90580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31706e+03 2.36983e+04 1.70806e+04 1.48328e+02 2.85857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34806e+04 -2.30521e+03 -1.48226e+05 5.96320e+02 -1.35312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45725e+04 -8.07399e+04 1.35055e+06 3.00447e+02 -9.27623e+01 Constr. rmsd 3.24506e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45294999 vol min/aver 0.312! load imb.: force 7.0% pme mesh/force 1.204 Step Time 45295000 90590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43972e+03 2.41652e+04 1.70494e+04 1.72517e+02 2.82738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34142e+04 -2.05812e+03 -1.48824e+05 6.07385e+02 -1.35034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49782e+04 -8.00562e+04 1.35080e+06 3.02680e+02 1.12505e+02 Constr. rmsd 3.17076e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45299999 vol min/aver 0.321! load imb.: force 6.1% pme mesh/force 1.192 Step Time 45300000 90600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48134e+03 2.37074e+04 1.68697e+04 1.89873e+02 2.87059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33185e+04 -2.58099e+03 -1.48343e+05 5.65999e+02 -1.35558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48120e+04 -8.07455e+04 1.35092e+06 3.01765e+02 -8.00118e+01 Constr. rmsd 3.10997e-06 DD step 45304999 vol min/aver 0.327 load imb.: force 8.4% pme mesh/force 1.176 Step Time 45305000 90610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35439e+03 2.44057e+04 1.67129e+04 1.60295e+02 2.77536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30789e+04 -2.32757e+03 -1.48926e+05 5.69335e+02 -1.35355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51117e+04 -8.02434e+04 1.35103e+06 3.03415e+02 -3.00028e+02 Constr. rmsd 3.32830e-06 DD step 45309999 vol min/aver 0.330 load imb.: force 6.0% pme mesh/force 1.171 Step Time 45310000 90620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16641e+03 2.38980e+04 1.68760e+04 1.66987e+02 2.91557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30352e+04 -1.86737e+03 -1.49203e+05 5.82063e+02 -1.35501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44899e+04 -8.10109e+04 1.35131e+06 2.99992e+02 4.99056e+02 Constr. rmsd 3.18915e-06 DD step 45314999 vol min/aver 0.318 load imb.: force 7.2% pme mesh/force 1.205 Step Time 45315000 90630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42958e+03 2.40602e+04 1.70189e+04 1.74953e+02 2.76279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33509e+04 -2.65379e+03 -1.48331e+05 5.80996e+02 -1.35308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53035e+04 -8.00048e+04 1.35137e+06 3.04471e+02 5.34383e+00 Constr. rmsd 3.23957e-06 DD step 45319999 vol min/aver 0.342 load imb.: force 6.7% pme mesh/force 1.215 Step Time 45320000 90640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38563e+03 2.38143e+04 1.70703e+04 2.03562e+02 2.83273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32157e+04 -1.93270e+03 -1.49022e+05 6.06430e+02 -1.35258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48438e+04 -8.04139e+04 1.35147e+06 3.01941e+02 -2.35778e+02 Constr. rmsd 3.16713e-06 DD step 45324999 vol min/aver 0.368 load imb.: force 6.2% pme mesh/force 1.194 Step Time 45325000 90650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44428e+03 2.39642e+04 1.67990e+04 1.70925e+02 2.72465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32764e+04 -2.94918e+03 -1.48166e+05 6.20355e+02 -1.35668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48334e+04 -8.08345e+04 1.35175e+06 3.01883e+02 -6.09336e+02 Constr. rmsd 3.28477e-06 DD step 45329999 vol min/aver 0.336 load imb.: force 7.7% pme mesh/force 1.177 Step Time 45330000 90660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44993e+03 2.38375e+04 1.67352e+04 1.68353e+02 2.76739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30928e+04 -1.78820e+03 -1.50292e+05 5.96373e+02 -1.36618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44569e+04 -8.21611e+04 1.35197e+06 2.99811e+02 -3.59847e+02 Constr. rmsd 3.17363e-06 DD step 45334999 vol min/aver 0.334 load imb.: force 7.9% pme mesh/force 1.186 Step Time 45335000 90670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24465e+03 2.43468e+04 1.68451e+04 1.36614e+02 2.84860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32497e+04 -3.02897e+03 -1.48303e+05 6.03810e+02 -1.35556e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55981e+04 -7.99576e+04 1.35210e+06 3.06094e+02 2.97366e+02 Constr. rmsd 3.12444e-06 DD step 45339999 vol min/aver 0.343 load imb.: force 5.0% pme mesh/force 1.204 Step Time 45340000 90680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49318e+03 2.41462e+04 1.69847e+04 2.08491e+02 2.87670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32163e+04 -2.01281e+03 -1.49201e+05 5.43554e+02 -1.35178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54826e+04 -7.96949e+04 1.35216e+06 3.05458e+02 2.96733e+02 Constr. rmsd 3.05047e-06 DD step 45344999 vol min/aver 0.401 load imb.: force 7.0% pme mesh/force 1.223 Step Time 45345000 90690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31456e+03 2.36878e+04 1.69648e+04 1.58469e+02 2.76274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34033e+04 -2.36280e+03 -1.49340e+05 5.46557e+02 -1.36671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49033e+04 -8.17678e+04 1.35242e+06 3.02268e+02 -3.37969e+02 Constr. rmsd 3.07576e-06 DD step 45349999 vol min/aver 0.408 load imb.: force 5.3% pme mesh/force 1.220 Step Time 45350000 90700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25530e+03 2.38357e+04 1.68273e+04 1.55109e+02 2.90876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34077e+04 -2.64749e+03 -1.48455e+05 5.78977e+02 -1.35949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50838e+04 -8.08648e+04 1.35262e+06 3.03262e+02 1.90531e+02 Constr. rmsd 3.11273e-06 DD step 45354999 vol min/aver 0.352 load imb.: force 7.2% pme mesh/force 1.216 Step Time 45355000 90710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33611e+03 2.42239e+04 1.69315e+04 1.67858e+02 2.84652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32587e+04 -2.43188e+03 -1.48823e+05 5.84590e+02 -1.35423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56881e+04 -7.97352e+04 1.35274e+06 3.06589e+02 8.77097e+01 Constr. rmsd 3.24169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45359999 vol min/aver 0.361! load imb.: force 5.7% pme mesh/force 1.224 Step Time 45360000 90720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27014e+03 2.38958e+04 1.66797e+04 1.52065e+02 2.79274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29900e+04 -2.19227e+03 -1.49757e+05 5.29959e+02 -1.36619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43481e+04 -8.22705e+04 1.35311e+06 2.99212e+02 -2.36521e+01 Constr. rmsd 3.12941e-06 DD step 45364999 vol min/aver 0.337 load imb.: force 7.7% pme mesh/force 1.199 Step Time 45365000 90730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31653e+03 2.40573e+04 1.67000e+04 1.49417e+02 2.72351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31726e+04 -2.01682e+03 -1.49266e+05 5.64528e+02 -1.35944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52095e+04 -8.07348e+04 1.35286e+06 3.03954e+02 -2.09623e+02 Constr. rmsd 3.23945e-06 DD step 45369999 vol min/aver 0.439 load imb.: force 6.1% pme mesh/force 1.178 Step Time 45370000 90740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38623e+03 2.36518e+04 1.67786e+04 2.08885e+02 2.84193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30272e+04 -2.62598e+03 -1.48535e+05 5.66071e+02 -1.35755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54001e+04 -8.03550e+04 1.35304e+06 3.05003e+02 -3.52477e+02 Constr. rmsd 3.22979e-06 DD step 45374999 vol min/aver 0.351 load imb.: force 10.7% pme mesh/force 1.214 Step Time 45375000 90750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53159e+03 2.46745e+04 1.68213e+04 1.49067e+02 2.82201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30248e+04 -2.05501e+03 -1.48786e+05 6.21606e+02 -1.34246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58480e+04 -7.83980e+04 1.35325e+06 3.07469e+02 2.65140e+02 Constr. rmsd 3.07695e-06 DD step 45379999 vol min/aver 0.398 load imb.: force 6.7% pme mesh/force 1.253 Step Time 45380000 90760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34685e+03 2.43326e+04 1.68125e+04 2.01483e+02 2.76025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29568e+04 -1.57170e+03 -1.49484e+05 5.71704e+02 -1.34987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47244e+04 -8.02629e+04 1.35315e+06 3.01283e+02 -4.79464e+01 Constr. rmsd 3.26761e-06 DD step 45384999 vol min/aver 0.348 load imb.: force 8.1% pme mesh/force 1.220 Step Time 45385000 90770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13641e+03 2.41197e+04 1.68600e+04 1.52695e+02 2.88262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26769e+04 -2.47267e+03 -1.48302e+05 6.20569e+02 -1.34680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57617e+04 -7.89184e+04 1.35331e+06 3.06994e+02 -4.74654e+02 Constr. rmsd 3.29464e-06 DD step 45389999 vol min/aver 0.374 load imb.: force 4.6% pme mesh/force 1.249 Step Time 45390000 90780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27969e+03 2.39496e+04 1.65935e+04 1.65197e+02 2.85552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29083e+04 -1.61275e+03 -1.50010e+05 5.80150e+02 -1.36107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49178e+04 -8.11897e+04 1.35363e+06 3.02348e+02 2.14167e+02 Constr. rmsd 3.23932e-06 DD step 45394999 vol min/aver 0.346 load imb.: force 5.4% pme mesh/force 1.174 Step Time 45395000 90790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53082e+03 2.41310e+04 1.67650e+04 1.58447e+02 2.78962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31406e+04 -1.70367e+03 -1.49800e+05 5.58753e+02 -1.35711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53381e+04 -8.03730e+04 1.35393e+06 3.04662e+02 9.52657e+01 Constr. rmsd 3.04432e-06 DD step 45399999 vol min/aver 0.361 load imb.: force 5.9% pme mesh/force 1.187 Step Time 45400000 90800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23863e+03 2.40671e+04 1.70051e+04 1.68415e+02 2.75592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33016e+04 -1.77509e+03 -1.49211e+05 5.95143e+02 -1.35457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48714e+04 -8.05859e+04 1.35408e+06 3.02093e+02 -3.82280e+01 Constr. rmsd 3.22352e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45404999 vol min/aver 0.300! load imb.: force 7.5% pme mesh/force 1.173 Step Time 45405000 90810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59696e+03 2.38511e+04 1.68171e+04 1.72920e+02 2.89583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34404e+04 -2.30933e+03 -1.48489e+05 5.44705e+02 -1.35360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45679e+04 -8.07917e+04 1.35426e+06 3.00422e+02 1.42216e+01 Constr. rmsd 3.10050e-06 DD step 45409999 vol min/aver 0.325 load imb.: force 8.1% pme mesh/force 1.158 Step Time 45410000 90820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45636e+03 2.43493e+04 1.68587e+04 2.13166e+02 2.87641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32742e+04 -1.94581e+03 -1.48466e+05 5.71054e+02 -1.34361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48144e+04 -7.95470e+04 1.35428e+06 3.01779e+02 -3.87521e+01 Constr. rmsd 3.17485e-06 DD step 45414999 vol min/aver 0.340 load imb.: force 6.0% pme mesh/force 1.194 Step Time 45415000 90830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35737e+03 2.36331e+04 1.66266e+04 1.93438e+02 2.90005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29867e+04 -2.35705e+03 -1.48721e+05 5.71501e+02 -1.35782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48793e+04 -8.09030e+04 1.35452e+06 3.02136e+02 2.06627e+02 Constr. rmsd 3.10687e-06 DD step 45419999 vol min/aver 0.384 load imb.: force 6.9% pme mesh/force 1.181 Step Time 45420000 90840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33489e+03 2.41883e+04 1.67364e+04 1.63854e+02 2.84723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32448e+04 -2.80860e+03 -1.48192e+05 5.71695e+02 -1.35403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45706e+04 -8.08327e+04 1.35458e+06 3.00437e+02 -2.72100e+02 Constr. rmsd 3.28685e-06 DD step 45424999 vol min/aver 0.368 load imb.: force 7.3% pme mesh/force 1.207 Step Time 45425000 90850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41736e+03 2.43006e+04 1.68191e+04 1.61225e+02 2.75685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37295e+04 -2.60657e+03 -1.48229e+05 6.19575e+02 -1.35491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53391e+04 -8.01514e+04 1.35498e+06 3.04668e+02 7.61953e+01 Constr. rmsd 3.27986e-06 DD step 45429999 vol min/aver 0.349 load imb.: force 4.6% pme mesh/force 1.208 Step Time 45430000 90860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39203e+03 2.40239e+04 1.67351e+04 1.54580e+02 2.83303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32842e+04 -2.07243e+03 -1.48933e+05 5.69384e+02 -1.35581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55207e+04 -8.00606e+04 1.35487e+06 3.05667e+02 -1.99862e+02 Constr. rmsd 3.35624e-06 DD step 45434999 vol min/aver 0.358 load imb.: force 7.0% pme mesh/force 1.203 Step Time 45435000 90870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48820e+03 2.40876e+04 1.68090e+04 2.00209e+02 2.94298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32167e+04 -2.95275e+03 -1.47788e+05 5.39492e+02 -1.34890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49708e+04 -7.99196e+04 1.35529e+06 3.02640e+02 -1.26647e+02 Constr. rmsd 3.22626e-06 DD step 45439999 vol min/aver 0.387 load imb.: force 7.4% pme mesh/force 1.217 Step Time 45440000 90880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32748e+03 2.39467e+04 1.69729e+04 1.82810e+02 2.83049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34953e+04 -2.64143e+03 -1.47931e+05 5.88672e+02 -1.35219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56601e+04 -7.95585e+04 1.35537e+06 3.06435e+02 9.56758e+01 Constr. rmsd 3.21265e-06 DD step 45444999 vol min/aver 0.319 load imb.: force 10.7% pme mesh/force 1.232 Step Time 45445000 90890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42618e+03 2.43019e+04 1.71781e+04 1.59052e+02 2.74398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34825e+04 -2.56311e+03 -1.48295e+05 5.42242e+02 -1.34989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59720e+04 -7.90173e+04 1.35569e+06 3.08152e+02 7.35040e+02 Constr. rmsd 3.22147e-06 DD step 45449999 vol min/aver 0.329 load imb.: force 6.4% pme mesh/force 1.208 Step Time 45450000 90900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28143e+03 2.43173e+04 1.68482e+04 1.59516e+02 2.84467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34403e+04 -2.44871e+03 -1.48070e+05 5.99913e+02 -1.34908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51740e+04 -7.97342e+04 1.35572e+06 3.03759e+02 -2.66694e+01 Constr. rmsd 3.17120e-06 DD step 45454999 vol min/aver 0.353 load imb.: force 7.2% pme mesh/force 1.210 Step Time 45455000 90910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57391e+03 2.36551e+04 1.67613e+04 1.64521e+02 2.84783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32712e+04 -1.75947e+03 -1.49512e+05 5.51634e+02 -1.35988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43051e+04 -8.16828e+04 1.35579e+06 2.98975e+02 -4.81716e+02 Constr. rmsd 3.21870e-06 DD step 45459999 vol min/aver 0.324 load imb.: force 6.5% pme mesh/force 1.227 Step Time 45460000 90920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47937e+03 2.42269e+04 1.68171e+04 1.70399e+02 2.76800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32788e+04 -2.11100e+03 -1.49005e+05 5.68056e+02 -1.35365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52096e+04 -8.01554e+04 1.35586e+06 3.03954e+02 -7.33657e+01 Constr. rmsd 3.14121e-06 DD step 45464999 vol min/aver 0.332 load imb.: force 5.7% pme mesh/force 1.185 Step Time 45465000 90930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26014e+03 2.37938e+04 1.68854e+04 1.56240e+02 2.85310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33743e+04 -2.34123e+03 -1.49373e+05 5.88117e+02 -1.36552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40474e+04 -8.25043e+04 1.35608e+06 2.97556e+02 -8.74654e+01 Constr. rmsd 3.16686e-06 DD step 45469999 vol min/aver 0.331 load imb.: force 5.4% pme mesh/force 1.189 Step Time 45470000 90940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65729e+03 2.40683e+04 1.71295e+04 1.74332e+02 2.86798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36825e+04 -2.80155e+03 -1.48070e+05 5.41086e+02 -1.35115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51407e+04 -7.99746e+04 1.35621e+06 3.03575e+02 -1.23649e+02 Constr. rmsd 3.17161e-06 DD step 45474999 vol min/aver 0.382 load imb.: force 3.7% pme mesh/force 1.210 Step Time 45475000 90950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44577e+03 2.39607e+04 1.68135e+04 1.55165e+02 2.86058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34692e+04 -2.25700e+03 -1.48481e+05 5.90182e+02 -1.35382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57411e+04 -7.96404e+04 1.35643e+06 3.06881e+02 4.04651e+02 Constr. rmsd 3.13945e-06 DD step 45479999 vol min/aver 0.428 load imb.: force 8.3% pme mesh/force 1.244 Step Time 45480000 90960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46149e+03 2.43272e+04 1.70242e+04 1.60071e+02 2.82291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35678e+04 -3.01019e+03 -1.48052e+05 5.49563e+02 -1.35284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50106e+04 -8.02738e+04 1.35658e+06 3.02859e+02 -8.91122e+02 Constr. rmsd 3.15846e-06 DD step 45484999 vol min/aver 0.319 load imb.: force 8.7% pme mesh/force 1.203 Step Time 45485000 90970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33852e+03 2.40646e+04 1.66624e+04 1.67221e+02 2.81693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32138e+04 -2.29861e+03 -1.48547e+05 6.11766e+02 -1.35398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53152e+04 -8.00833e+04 1.35673e+06 3.04536e+02 -1.25191e+02 Constr. rmsd 3.12954e-06 Writing checkpoint, step 45489300 at Wed Mar 8 03:42:19 2023 DD step 45489999 vol min/aver 0.317 load imb.: force 6.3% pme mesh/force 1.217 Step Time 45490000 90980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26330e+03 2.36295e+04 1.68631e+04 1.70038e+02 2.94541e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30510e+04 -1.83187e+03 -1.48230e+05 5.47114e+02 -1.34694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53357e+04 -7.93588e+04 1.35662e+06 3.04649e+02 3.98978e+02 Constr. rmsd 3.43424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45494999 vol min/aver 0.296! load imb.: force 8.8% pme mesh/force 1.211 Step Time 45495000 90990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45486e+03 2.42192e+04 1.67758e+04 1.54861e+02 2.80072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32766e+04 -1.78274e+03 -1.49030e+05 5.72923e+02 -1.35111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55108e+04 -7.95999e+04 1.35700e+06 3.05613e+02 1.93502e+01 Constr. rmsd 3.19879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45499999 vol min/aver 0.290! load imb.: force 6.5% pme mesh/force 1.184 Step Time 45500000 91000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53080e+03 2.36497e+04 1.70808e+04 1.88343e+02 2.82274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33389e+04 -2.42696e+03 -1.48628e+05 6.21474e+02 -1.35500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47442e+04 -8.07556e+04 1.35711e+06 3.01392e+02 -5.50135e+02 Constr. rmsd 3.13654e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45504999 vol min/aver 0.286! load imb.: force 6.2% pme mesh/force 1.204 Step Time 45505000 91010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24017e+03 2.42038e+04 1.68936e+04 1.74775e+02 2.85293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32828e+04 -2.43946e+03 -1.48525e+05 5.63890e+02 -1.35318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55651e+04 -7.97528e+04 1.35754e+06 3.05912e+02 -1.58781e+01 Constr. rmsd 3.18198e-06 DD step 45509999 vol min/aver 0.318 load imb.: force 7.3% pme mesh/force 1.204 Step Time 45510000 91020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29836e+03 2.40521e+04 1.69184e+04 1.74425e+02 2.92328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34709e+04 -2.35264e+03 -1.48205e+05 5.80735e+02 -1.35081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53815e+04 -7.96992e+04 1.35761e+06 3.04901e+02 7.29411e+02 Constr. rmsd 3.11664e-06 DD step 45514999 vol min/aver 0.332 load imb.: force 8.0% pme mesh/force 1.218 Step Time 45515000 91030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31426e+03 2.39508e+04 1.67111e+04 2.29511e+02 2.76510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30123e+04 -1.74316e+03 -1.49614e+05 5.73733e+02 -1.35825e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54102e+04 -8.04147e+04 1.35781e+06 3.05059e+02 3.47712e+02 Constr. rmsd 3.24563e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45519999 vol min/aver 0.308! load imb.: force 6.8% pme mesh/force 1.176 Step Time 45520000 91040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24289e+03 2.43515e+04 1.69598e+04 1.74794e+02 2.87875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31512e+04 -2.63253e+03 -1.48435e+05 5.93707e+02 -1.35017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47537e+04 -8.02637e+04 1.35789e+06 3.01444e+02 1.50943e+02 Constr. rmsd 3.10960e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45524999 vol min/aver 0.296! load imb.: force 8.7% pme mesh/force 1.186 Step Time 45525000 91050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33563e+03 2.35317e+04 1.68589e+04 1.71856e+02 2.88990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32080e+04 -2.44318e+03 -1.48679e+05 5.51401e+02 -1.35991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50620e+04 -8.09289e+04 1.35790e+06 3.03142e+02 -4.35010e+02 Constr. rmsd 3.16410e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45529999 vol min/aver 0.294! load imb.: force 8.1% pme mesh/force 1.190 Step Time 45530000 91060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26754e+03 2.41592e+04 1.67944e+04 1.53156e+02 2.83531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30618e+04 -1.87825e+03 -1.49628e+05 6.00068e+02 -1.35759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53343e+04 -8.04245e+04 1.35794e+06 3.04641e+02 2.89542e+02 Constr. rmsd 3.16362e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45534999 vol min/aver 0.299! load imb.: force 6.2% pme mesh/force 1.200 Step Time 45535000 91070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13505e+03 2.39406e+04 1.70150e+04 1.87243e+02 2.84629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32202e+04 -2.45436e+03 -1.48867e+05 5.35183e+02 -1.35882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44352e+04 -8.14473e+04 1.35817e+06 2.99691e+02 -4.72700e+02 Constr. rmsd 3.26229e-06 DD step 45539999 vol min/aver 0.307 load imb.: force 6.9% pme mesh/force 1.203 Step Time 45540000 91080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31156e+03 2.42503e+04 1.68152e+04 1.71489e+02 2.85603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31278e+04 -1.98590e+03 -1.49210e+05 5.71692e+02 -1.35347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47477e+04 -8.05998e+04 1.35855e+06 3.01411e+02 4.57417e+02 Constr. rmsd 3.18742e-06 DD step 45544999 vol min/aver 0.311 load imb.: force 6.3% pme mesh/force 1.191 Step Time 45545000 91090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34794e+03 2.37562e+04 1.68003e+04 1.89422e+02 2.82657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35051e+04 -2.37815e+03 -1.48549e+05 5.63334e+02 -1.35949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49397e+04 -8.10089e+04 1.35846e+06 3.02468e+02 -5.16270e+02 Constr. rmsd 3.26558e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45549999 vol min/aver 0.316! load imb.: force 6.6% pme mesh/force 1.232 Step Time 45550000 91100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49696e+03 2.42658e+04 1.67320e+04 1.48358e+02 2.79055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36620e+04 -1.90521e+03 -1.49329e+05 5.68074e+02 -1.35895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45654e+04 -8.13293e+04 1.35883e+06 3.00408e+02 -2.24226e+02 Constr. rmsd 3.22252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45554999 vol min/aver 0.299! load imb.: force 8.9% pme mesh/force 1.222 Step Time 45555000 91110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38719e+03 2.39920e+04 1.68012e+04 1.79824e+02 2.77878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32466e+04 -2.20422e+03 -1.48642e+05 5.43201e+02 -1.35411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54241e+04 -7.99867e+04 1.35893e+06 3.05135e+02 6.97171e+01 Constr. rmsd 3.28935e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45559999 vol min/aver 0.322! load imb.: force 5.4% pme mesh/force 1.223 Step Time 45560000 91120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32557e+03 2.37668e+04 1.67591e+04 1.36391e+02 2.83025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34087e+04 -2.46975e+03 -1.47932e+05 5.79016e+02 -1.35413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46503e+04 -8.07627e+04 1.35895e+06 3.00875e+02 -8.42677e+01 Constr. rmsd 3.18457e-06 DD step 45564999 vol min/aver 0.321 load imb.: force 8.4% pme mesh/force 1.210 Step Time 45565000 91130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42252e+03 2.37183e+04 1.69578e+04 1.61541e+02 2.88658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31633e+04 -1.58576e+03 -1.49410e+05 5.62107e+02 -1.35450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50369e+04 -8.04131e+04 1.35913e+06 3.03004e+02 2.89986e+02 Constr. rmsd 3.16091e-06 DD step 45569999 vol min/aver 0.323 load imb.: force 6.1% pme mesh/force 1.223 Step Time 45570000 91140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22003e+03 2.40309e+04 1.68934e+04 1.85015e+02 2.88380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32496e+04 -2.17910e+03 -1.49148e+05 6.06530e+02 -1.35757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51449e+04 -8.06124e+04 1.35939e+06 3.03598e+02 5.07443e+02 Constr. rmsd 3.28061e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45574999 vol min/aver 0.318! load imb.: force 6.8% pme mesh/force 1.177 Step Time 45575000 91150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28459e+03 2.36333e+04 1.67443e+04 1.83038e+02 2.79258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30631e+04 -1.92296e+03 -1.49345e+05 5.82278e+02 -1.36111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44157e+04 -8.16955e+04 1.35963e+06 2.99584e+02 2.80137e+01 Constr. rmsd 3.24500e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45579999 vol min/aver 0.296! load imb.: force 5.6% pme mesh/force 1.208 Step Time 45580000 91160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47418e+03 2.39975e+04 1.68608e+04 1.81173e+02 2.71134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33399e+04 -1.65323e+03 -1.49627e+05 5.47758e+02 -1.35848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46959e+04 -8.11519e+04 1.35959e+06 3.01126e+02 -6.03968e+02 Constr. rmsd 3.18223e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45584999 vol min/aver 0.301! load imb.: force 8.3% pme mesh/force 1.239 Step Time 45585000 91170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28376e+03 2.40213e+04 1.69582e+04 1.67156e+02 2.90933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32723e+04 -2.39721e+03 -1.48102e+05 5.78737e+02 -1.34853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51383e+04 -7.97147e+04 1.35968e+06 3.03562e+02 1.95797e+02 Constr. rmsd 3.31198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45589999 vol min/aver 0.309! load imb.: force 8.3% pme mesh/force 1.237 Step Time 45590000 91180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47109e+03 2.39902e+04 1.69845e+04 1.77079e+02 2.73255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34011e+04 -2.63200e+03 -1.48202e+05 5.98456e+02 -1.35281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44576e+04 -8.08236e+04 1.35996e+06 2.99814e+02 -4.16926e+02 Constr. rmsd 3.04086e-06 DD step 45594999 vol min/aver 0.342 load imb.: force 8.5% pme mesh/force 1.208 Step Time 45595000 91190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47901e+03 2.42867e+04 1.69061e+04 1.73912e+02 2.73733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33650e+04 -3.55926e+03 -1.46990e+05 5.62338e+02 -1.34769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48780e+04 -7.98913e+04 1.36032e+06 3.02129e+02 6.93285e+01 Constr. rmsd 3.18433e-06 DD step 45599999 vol min/aver 0.322 load imb.: force 8.8% pme mesh/force 1.212 Step Time 45600000 91200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32039e+03 2.41825e+04 1.69303e+04 2.09086e+02 2.81861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35402e+04 -1.92178e+03 -1.49385e+05 5.80629e+02 -1.35806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51455e+04 -8.06601e+04 1.36057e+06 3.03601e+02 3.66211e+02 Constr. rmsd 3.32933e-06 DD step 45604999 vol min/aver 0.323 load imb.: force 6.4% pme mesh/force 1.212 Step Time 45605000 91210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22884e+03 2.38570e+04 1.69559e+04 1.65927e+02 2.85596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33071e+04 -1.79896e+03 -1.49139e+05 6.03293e+02 -1.35578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48954e+04 -8.06830e+04 1.36057e+06 3.02225e+02 1.75324e+02 Constr. rmsd 3.22792e-06 DD step 45609999 vol min/aver 0.350 load imb.: force 6.4% pme mesh/force 1.222 Step Time 45610000 91220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28640e+03 2.37551e+04 1.68430e+04 1.71195e+02 2.77822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34060e+04 -2.27349e+03 -1.48771e+05 5.75653e+02 -1.36041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48122e+04 -8.12287e+04 1.36067e+06 3.01767e+02 -4.65240e+02 Constr. rmsd 3.21639e-06 DD step 45614999 vol min/aver 0.356 load imb.: force 6.4% pme mesh/force 1.188 Step Time 45615000 91230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24278e+03 2.42306e+04 1.68440e+04 1.63698e+02 2.85081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35545e+04 -2.87979e+03 -1.48180e+05 5.79590e+02 -1.35703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64827e+04 -7.92199e+04 1.36096e+06 3.10964e+02 1.24766e+02 Constr. rmsd 3.23367e-06 DD step 45619999 vol min/aver 0.326 load imb.: force 6.4% pme mesh/force 1.214 Step Time 45620000 91240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42108e+03 2.39013e+04 1.67631e+04 1.90662e+02 2.91915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33536e+04 -2.91500e+03 -1.47888e+05 5.66166e+02 -1.35395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52469e+04 -8.01479e+04 1.36100e+06 3.04160e+02 -3.54481e+02 Constr. rmsd 3.28647e-06 DD step 45624999 vol min/aver 0.300 load imb.: force 4.8% pme mesh/force 1.212 Step Time 45625000 91250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22583e+03 2.36408e+04 1.69843e+04 1.94678e+02 2.86179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35977e+04 -1.57838e+03 -1.49194e+05 5.94732e+02 -1.35868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56443e+04 -8.02236e+04 1.36106e+06 3.06348e+02 -1.40934e+02 Constr. rmsd 3.04806e-06 DD step 45629999 vol min/aver 0.315 load imb.: force 5.2% pme mesh/force 1.229 Step Time 45630000 91260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28380e+03 2.40420e+04 1.67710e+04 1.80605e+02 2.84147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35736e+04 -1.95343e+03 -1.49184e+05 5.93064e+02 -1.35999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47185e+04 -8.12802e+04 1.36119e+06 3.01251e+02 1.31839e+02 Constr. rmsd 3.11690e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45634999 vol min/aver 0.297! load imb.: force 7.7% pme mesh/force 1.213 Step Time 45635000 91270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20106e+03 2.37611e+04 1.71286e+04 2.04936e+02 2.89009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39545e+04 -2.40714e+03 -1.48172e+05 5.85444e+02 -1.35762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48311e+04 -8.09313e+04 1.36145e+06 3.01871e+02 -2.77544e+02 Constr. rmsd 3.05200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45639999 vol min/aver 0.319! load imb.: force 7.3% pme mesh/force 1.247 Step Time 45640000 91280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37274e+03 2.38987e+04 1.69860e+04 1.53730e+02 2.90175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34448e+04 -2.21587e+03 -1.49150e+05 5.83597e+02 -1.35914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47435e+04 -8.11705e+04 1.36183e+06 3.01388e+02 2.81618e+02 Constr. rmsd 3.01511e-06 DD step 45644999 vol min/aver 0.334 load imb.: force 6.9% pme mesh/force 1.194 Step Time 45645000 91290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34214e+03 2.40143e+04 1.69279e+04 1.41323e+02 2.93422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32623e+04 -2.54588e+03 -1.48271e+05 5.70415e+02 -1.35149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50287e+04 -8.01202e+04 1.36186e+06 3.02958e+02 1.53431e+02 Constr. rmsd 3.12949e-06 DD step 45649999 vol min/aver 0.297 load imb.: force 5.9% pme mesh/force 1.166 Step Time 45650000 91300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42590e+03 2.41612e+04 1.66619e+04 1.70029e+02 2.80614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29401e+04 -2.15744e+03 -1.49241e+05 5.77764e+02 -1.35536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50103e+04 -8.05252e+04 1.36203e+06 3.02857e+02 2.64963e+02 Constr. rmsd 3.10115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45654999 vol min/aver 0.297! load imb.: force 9.5% pme mesh/force 1.203 Step Time 45655000 91310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28076e+03 2.42183e+04 1.67489e+04 1.60448e+02 2.85326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31060e+04 -1.84000e+03 -1.49418e+05 5.74890e+02 -1.35528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56021e+04 -7.99255e+04 1.36220e+06 3.06115e+02 1.47317e+02 Constr. rmsd 3.16518e-06 DD step 45659999 vol min/aver 0.318 load imb.: force 6.4% pme mesh/force 1.202 Step Time 45660000 91320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32861e+03 2.39202e+04 1.68169e+04 2.01841e+02 2.83649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31990e+04 -1.89158e+03 -1.49256e+05 5.48459e+02 -1.35695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49651e+04 -8.07295e+04 1.36227e+06 3.02608e+02 -3.51410e+00 Constr. rmsd 3.23599e-06 DD step 45664999 vol min/aver 0.349 load imb.: force 7.0% pme mesh/force 1.204 Step Time 45665000 91330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43272e+03 2.40205e+04 1.67712e+04 1.27194e+02 2.88278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32181e+04 -2.56268e+03 -1.48222e+05 5.64163e+02 -1.35204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49818e+04 -8.02223e+04 1.36225e+06 3.02700e+02 -4.25740e+02 Constr. rmsd 3.19587e-06 DD step 45669999 vol min/aver 0.338 load imb.: force 9.0% pme mesh/force 1.213 Step Time 45670000 91340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29271e+03 2.40976e+04 1.67678e+04 1.55172e+02 2.85187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30516e+04 -1.95535e+03 -1.49557e+05 6.28166e+02 -1.35770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51944e+04 -8.05759e+04 1.36251e+06 3.03871e+02 2.76370e+02 Constr. rmsd 3.18517e-06 DD step 45674999 vol min/aver 0.330 load imb.: force 8.6% pme mesh/force 1.171 Step Time 45675000 91350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41687e+03 2.42015e+04 1.68546e+04 1.66779e+02 2.91531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32441e+04 -2.46220e+03 -1.48737e+05 5.52128e+02 -1.35336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50063e+04 -8.03301e+04 1.36284e+06 3.02835e+02 8.74110e+01 Constr. rmsd 3.20836e-06 DD step 45679999 vol min/aver 0.339 load imb.: force 6.4% pme mesh/force 1.159 Step Time 45680000 91360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31836e+03 2.37258e+04 1.67797e+04 2.08276e+02 2.78274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33197e+04 -1.79552e+03 -1.49485e+05 5.47567e+02 -1.36237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48928e+04 -8.13447e+04 1.36308e+06 3.02210e+02 1.02717e+02 Constr. rmsd 3.15485e-06 DD step 45684999 vol min/aver 0.321 load imb.: force 7.1% pme mesh/force 1.229 Step Time 45685000 91370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25686e+03 2.37627e+04 1.67835e+04 1.68194e+02 2.83411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32597e+04 -2.33351e+03 -1.48130e+05 5.98056e+02 -1.35319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47351e+04 -8.05844e+04 1.36294e+06 3.01342e+02 2.18316e+02 Constr. rmsd 3.10964e-06 DD step 45689999 vol min/aver 0.348 load imb.: force 21.9% pme mesh/force 1.130 Step Time 45690000 91380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47305e+03 2.38775e+04 1.68004e+04 1.80493e+02 2.78934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33018e+04 -2.43390e+03 -1.48716e+05 5.84415e+02 -1.35746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51131e+04 -8.06332e+04 1.36304e+06 3.03423e+02 -5.69471e+02 Constr. rmsd 3.02955e-06 DD step 45694999 vol min/aver 0.343 load imb.: force 8.3% pme mesh/force 1.237 Step Time 45695000 91390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17066e+03 2.40076e+04 1.66735e+04 1.80833e+02 2.83788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32904e+04 -1.25809e+03 -1.49878e+05 5.80403e+02 -1.35976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44731e+04 -8.15028e+04 1.36341e+06 2.99900e+02 1.82010e+02 Constr. rmsd 3.07169e-06 DD step 45699999 vol min/aver 0.453 load imb.: force 10.4% pme mesh/force 1.224 Step Time 45700000 91400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45280e+03 2.41980e+04 1.67435e+04 1.97941e+02 2.82310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32507e+04 -2.03045e+03 -1.49014e+05 6.02540e+02 -1.35278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54807e+04 -7.97969e+04 1.36353e+06 3.05447e+02 5.39764e+02 Constr. rmsd 3.19780e-06 DD step 45704999 vol min/aver 0.390 load imb.: force 7.8% pme mesh/force 1.217 Step Time 45705000 91410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24548e+03 2.38395e+04 1.69175e+04 1.49037e+02 2.91555e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32241e+04 -1.62476e+03 -1.48896e+05 5.41571e+02 -1.35136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62666e+04 -7.88699e+04 1.36358e+06 3.09773e+02 4.65814e+02 Constr. rmsd 3.28554e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45709999 vol min/aver 0.296! load imb.: force 6.3% pme mesh/force 1.194 Step Time 45710000 91420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46686e+03 2.38901e+04 1.68817e+04 1.52211e+02 2.83006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32662e+04 -2.18960e+03 -1.48515e+05 5.90388e+02 -1.35159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43883e+04 -8.07709e+04 1.36379e+06 2.99433e+02 1.26489e+02 Constr. rmsd 3.08485e-06 DD step 45714999 vol min/aver 0.343 load imb.: force 5.0% pme mesh/force 1.272 Step Time 45715000 91430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22150e+03 2.37751e+04 1.69236e+04 1.80211e+02 2.97609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34099e+04 -2.67220e+03 -1.48658e+05 6.12400e+02 -1.36051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49120e+04 -8.11395e+04 1.36404e+06 3.02316e+02 5.75903e+01 Constr. rmsd 2.97954e-06 DD step 45719999 vol min/aver 0.337 load imb.: force 5.4% pme mesh/force 1.181 Step Time 45720000 91440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33967e+03 2.42868e+04 1.68518e+04 1.62598e+02 2.88474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35352e+04 -2.15078e+03 -1.48984e+05 6.09847e+02 -1.35535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49097e+04 -8.06252e+04 1.36425e+06 3.02304e+02 -3.55039e+01 Constr. rmsd 3.10252e-06 DD step 45724999 vol min/aver 0.401 load imb.: force 9.7% pme mesh/force 1.240 Step Time 45725000 91450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43441e+03 2.36735e+04 1.66594e+04 2.12247e+02 2.79391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34427e+04 -1.83538e+03 -1.48612e+05 5.89477e+02 -1.35527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46294e+04 -8.08979e+04 1.36394e+06 3.00760e+02 -1.07437e+02 Constr. rmsd 3.19417e-06 DD step 45729999 vol min/aver 0.396 load imb.: force 8.3% pme mesh/force 1.224 Step Time 45730000 91460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38284e+03 2.38989e+04 1.68090e+04 1.69776e+02 2.85453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30658e+04 -2.81099e+03 -1.48577e+05 5.93682e+02 -1.35745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47462e+04 -8.09991e+04 1.36450e+06 3.01403e+02 -3.58040e+02 Constr. rmsd 3.15538e-06 DD step 45734999 vol min/aver 0.366 load imb.: force 6.6% pme mesh/force 1.202 Step Time 45735000 91470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31878e+03 2.39782e+04 1.68205e+04 1.60137e+02 2.89262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34040e+04 -2.68342e+03 -1.48496e+05 5.74064e+02 -1.35839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51816e+04 -8.06577e+04 1.36479e+06 3.03800e+02 2.97568e+02 Constr. rmsd 3.32677e-06 DD step 45739999 vol min/aver 0.334 load imb.: force 4.8% pme mesh/force 1.207 Step Time 45740000 91480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44032e+03 2.38366e+04 1.67843e+04 1.48729e+02 2.78071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34323e+04 -2.28918e+03 -1.48151e+05 5.89138e+02 -1.35292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58578e+04 -7.94345e+04 1.36481e+06 3.07523e+02 -1.86156e+02 Constr. rmsd 3.31317e-06 DD step 45744999 vol min/aver 0.304 load imb.: force 21.1% pme mesh/force 0.992 Step Time 45745000 91490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50331e+03 2.37942e+04 1.68010e+04 1.84330e+02 2.87007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31019e+04 -2.18296e+03 -1.48594e+05 6.11520e+02 -1.35115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55105e+04 -7.96043e+04 1.36479e+06 3.05611e+02 -3.70479e+02 Constr. rmsd 3.27699e-06 DD step 45749999 vol min/aver 0.332 load imb.: force 5.8% pme mesh/force 1.180 Step Time 45750000 91500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55571e+03 2.41649e+04 1.67914e+04 1.94699e+02 2.81322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32797e+04 -2.65665e+03 -1.47801e+05 6.08470e+02 -1.34609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52683e+04 -7.93402e+04 1.36514e+06 3.04278e+02 -2.22330e+01 Constr. rmsd 3.16074e-06 DD step 45754999 vol min/aver 0.343 load imb.: force 6.3% pme mesh/force 1.174 Step Time 45755000 91510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28930e+03 2.36928e+04 1.69933e+04 1.60457e+02 2.88931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32534e+04 -2.50980e+03 -1.47862e+05 5.94096e+02 -1.35006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55430e+04 -7.94627e+04 1.36518e+06 3.05790e+02 -8.36333e+01 Constr. rmsd 3.43182e-06 DD step 45759999 vol min/aver 0.376 load imb.: force 6.0% pme mesh/force 1.217 Step Time 45760000 91520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33616e+03 2.38551e+04 1.68857e+04 2.02718e+02 2.80586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33318e+04 -2.34737e+03 -1.48789e+05 5.98085e+02 -1.35785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47406e+04 -8.10442e+04 1.36555e+06 3.01372e+02 -1.79463e+02 Constr. rmsd 3.04492e-06 DD step 45764999 vol min/aver 0.388 load imb.: force 6.6% pme mesh/force 1.186 Step Time 45765000 91530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59110e+03 2.45086e+04 1.69776e+04 1.41414e+02 2.87971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35891e+04 -2.58335e+03 -1.47631e+05 5.68890e+02 -1.34136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55120e+04 -7.86242e+04 1.36558e+06 3.05619e+02 3.59143e+02 Constr. rmsd 3.14403e-06 DD step 45769999 vol min/aver 0.315 load imb.: force 6.4% pme mesh/force 1.202 Step Time 45770000 91540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41900e+03 2.36575e+04 1.68257e+04 1.60372e+02 2.84150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34760e+04 -2.04803e+03 -1.48901e+05 5.97113e+02 -1.35924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56100e+04 -8.03137e+04 1.36585e+06 3.06159e+02 8.18409e+01 Constr. rmsd 3.24963e-06 DD step 45774999 vol min/aver 0.379 load imb.: force 30.1% pme mesh/force 1.036 Step Time 45775000 91550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57935e+03 2.39934e+04 1.68147e+04 1.32915e+02 2.78854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36806e+04 -2.28484e+03 -1.48698e+05 5.46694e+02 -1.35808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44450e+04 -8.13626e+04 1.36605e+06 2.99745e+02 -3.29382e+02 Constr. rmsd 3.18714e-06 DD step 45779999 vol min/aver 0.339 load imb.: force 5.0% pme mesh/force 1.187 Step Time 45780000 91560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39764e+03 2.37898e+04 1.69663e+04 1.89416e+02 2.87035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39750e+04 -2.89015e+03 -1.48188e+05 5.96934e+02 -1.36243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54771e+04 -8.07656e+04 1.36614e+06 3.05427e+02 -2.33657e+02 Constr. rmsd 3.20173e-06 DD step 45784999 vol min/aver 0.397 load imb.: force 11.9% pme mesh/force 1.135 Step Time 45785000 91570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49795e+03 2.35185e+04 1.68363e+04 1.58267e+02 2.85812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39687e+04 -2.67624e+03 -1.47881e+05 5.69815e+02 -1.36087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55403e+04 -8.05470e+04 1.36621e+06 3.05775e+02 -2.62478e+02 Constr. rmsd 3.18855e-06 DD step 45789999 vol min/aver 0.344 load imb.: force 5.9% pme mesh/force 1.192 Step Time 45790000 91580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38395e+03 2.39846e+04 1.67115e+04 1.59570e+02 2.79652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41321e+04 -2.49885e+03 -1.47935e+05 5.50244e+02 -1.35979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49273e+04 -8.10520e+04 1.36632e+06 3.02400e+02 -2.38677e+02 Constr. rmsd 3.18471e-06 DD step 45794999 vol min/aver 0.340 load imb.: force 5.9% pme mesh/force 1.219 Step Time 45795000 91590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26020e+03 2.44031e+04 1.71014e+04 1.73981e+02 2.74955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39488e+04 -2.15138e+03 -1.48472e+05 5.65594e+02 -1.35318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55886e+04 -7.97295e+04 1.36662e+06 3.06041e+02 4.18973e+02 Constr. rmsd 3.08221e-06 DD step 45799999 vol min/aver 0.415 load imb.: force 12.8% pme mesh/force 1.126 Step Time 45800000 91600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49634e+03 2.39027e+04 1.69908e+04 1.94511e+02 2.80394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37973e+04 -1.55362e+03 -1.48672e+05 5.62575e+02 -1.35072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50841e+04 -7.99875e+04 1.36676e+06 3.03263e+02 -3.57821e+02 Constr. rmsd 3.18200e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45804999 vol min/aver 0.333! load imb.: force 11.5% pme mesh/force 1.091 Step Time 45805000 91610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33302e+03 2.41695e+04 1.68848e+04 1.87136e+02 2.77684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37585e+04 -2.56088e+03 -1.48473e+05 5.91793e+02 -1.35849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50869e+04 -8.07620e+04 1.36714e+06 3.03279e+02 -4.51552e+02 Constr. rmsd 3.10860e-06 DD step 45809999 vol min/aver 0.328 load imb.: force 6.7% pme mesh/force 1.236 Step Time 45810000 91620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32235e+03 2.41386e+04 1.68501e+04 1.80366e+02 2.83422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37561e+04 -2.48208e+03 -1.48490e+05 5.79659e+02 -1.35823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50189e+04 -8.08037e+04 1.36718e+06 3.02904e+02 -1.26418e+02 Constr. rmsd 3.06642e-06 DD step 45814999 vol min/aver 0.349 load imb.: force 14.8% pme mesh/force 1.148 Step Time 45815000 91630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16672e+03 2.43716e+04 1.66478e+04 2.14006e+02 2.77606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41483e+04 -2.46405e+03 -1.48391e+05 5.53105e+02 -1.36274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50781e+04 -8.11961e+04 1.36713e+06 3.03231e+02 -2.22692e+02 Constr. rmsd 3.32754e-06 DD step 45819999 vol min/aver 0.350 load imb.: force 6.4% pme mesh/force 1.175 Step Time 45820000 91640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36863e+03 2.42067e+04 1.67989e+04 1.72897e+02 2.84851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41609e+04 -2.35964e+03 -1.47588e+05 5.91547e+02 -1.35121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54524e+04 -7.96690e+04 1.36727e+06 3.05291e+02 4.77657e+01 Constr. rmsd 3.21186e-06 DD step 45824999 vol min/aver 0.355 load imb.: force 6.2% pme mesh/force 1.218 Step Time 45825000 91650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48125e+03 2.40100e+04 1.69809e+04 1.94418e+02 2.98759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39036e+04 -2.09013e+03 -1.49059e+05 5.75376e+02 -1.35823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50546e+04 -8.07687e+04 1.36743e+06 3.03101e+02 4.11346e+02 Constr. rmsd 3.14175e-06 DD step 45829999 vol min/aver 0.327 load imb.: force 8.1% pme mesh/force 1.149 Step Time 45830000 91660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33567e+03 2.36631e+04 1.68765e+04 1.83326e+02 2.82325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36815e+04 -2.33398e+03 -1.49151e+05 6.10817e+02 -1.36674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41689e+04 -8.25049e+04 1.36764e+06 2.98225e+02 -7.23179e+01 Constr. rmsd 3.10059e-06 DD step 45834999 vol min/aver 0.325 load imb.: force 7.3% pme mesh/force 1.234 Step Time 45835000 91670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19715e+03 2.41345e+04 1.67389e+04 1.73058e+02 2.78775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34341e+04 -3.11945e+03 -1.48421e+05 5.85913e+02 -1.36358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53338e+04 -8.10239e+04 1.36774e+06 3.04638e+02 -2.57009e+02 Constr. rmsd 3.24931e-06 DD step 45839999 vol min/aver 0.344 load imb.: force 6.5% pme mesh/force 1.227 Step Time 45840000 91680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21716e+03 2.40711e+04 1.68802e+04 1.52944e+02 2.75107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38786e+04 -2.76196e+03 -1.47714e+05 5.61843e+02 -1.35720e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54994e+04 -8.02211e+04 1.36785e+06 3.05550e+02 -2.49462e+00 Constr. rmsd 3.27247e-06 DD step 45844999 vol min/aver 0.333 load imb.: force 6.0% pme mesh/force 1.196 Step Time 45845000 91690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33962e+03 2.37892e+04 1.69182e+04 1.54645e+02 2.90701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37490e+04 -2.22606e+03 -1.48160e+05 6.14441e+02 -1.35412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52260e+04 -8.01863e+04 1.36794e+06 3.04045e+02 5.83397e+01 Constr. rmsd 3.29939e-06 DD step 45849999 vol min/aver 0.339 load imb.: force 12.8% pme mesh/force 1.136 Step Time 45850000 91700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54031e+03 2.41370e+04 1.69182e+04 1.66535e+02 2.80990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33559e+04 -2.14544e+03 -1.49233e+05 5.79745e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46739e+04 -8.09087e+04 1.36828e+06 3.01005e+02 -3.33369e+02 Constr. rmsd 3.03621e-06 DD step 45854999 vol min/aver 0.410 load imb.: force 9.4% pme mesh/force 1.243 Step Time 45855000 91710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45394e+03 2.38554e+04 1.65627e+04 1.85558e+02 2.74641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35131e+04 -2.47904e+03 -1.48248e+05 6.05297e+02 -1.35831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45345e+04 -8.12964e+04 1.36832e+06 3.00238e+02 -1.38944e+02 Constr. rmsd 3.09948e-06 DD step 45859999 vol min/aver 0.341 load imb.: force 9.2% pme mesh/force 1.200 Step Time 45860000 91720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46030e+03 2.37126e+04 1.67396e+04 1.87384e+02 2.80333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34591e+04 -2.72812e+03 -1.47660e+05 5.99081e+02 -1.35345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49026e+04 -8.04424e+04 1.36839e+06 3.02264e+02 -1.79831e+02 Constr. rmsd 3.07912e-06 DD step 45864999 vol min/aver 0.330 load imb.: force 22.9% pme mesh/force 1.006 Step Time 45865000 91730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33621e+03 2.42285e+04 1.66663e+04 1.70110e+02 2.78671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34416e+04 -2.10833e+03 -1.48334e+05 5.67608e+02 -1.35128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46351e+04 -8.04931e+04 1.36868e+06 3.00792e+02 4.68562e+02 Constr. rmsd 3.27117e-06 DD step 45869999 vol min/aver 0.304 load imb.: force 4.2% pme mesh/force 1.230 Step Time 45870000 91740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47663e+03 2.37543e+04 1.67613e+04 1.61487e+02 2.86674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33492e+04 -1.80408e+03 -1.49443e+05 5.99760e+02 -1.35976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51141e+04 -8.08617e+04 1.36874e+06 3.03429e+02 3.21295e+02 Constr. rmsd 3.13421e-06 DD step 45874999 vol min/aver 0.378 load imb.: force 20.7% pme mesh/force 1.179 Step Time 45875000 91750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36493e+03 2.37811e+04 1.68882e+04 1.78455e+02 2.86451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34593e+04 -2.12951e+03 -1.48855e+05 6.08050e+02 -1.35758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47721e+04 -8.09861e+04 1.36895e+06 3.01546e+02 1.11306e+00 Constr. rmsd 3.24726e-06 DD step 45879999 vol min/aver 0.287 load imb.: force 8.8% pme mesh/force 1.228 Step Time 45880000 91760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44712e+03 2.39944e+04 1.68880e+04 1.34891e+02 2.82221e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32436e+04 -2.63003e+03 -1.48213e+05 5.97766e+02 -1.35203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51946e+04 -8.00080e+04 1.36888e+06 3.03872e+02 -5.56983e+02 Constr. rmsd 3.23950e-06 DD step 45884999 vol min/aver 0.435 load imb.: force 15.1% pme mesh/force 1.214 Step Time 45885000 91770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49475e+03 2.40188e+04 1.69283e+04 1.51875e+02 2.77601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36600e+04 -2.41968e+03 -1.48254e+05 5.81957e+02 -1.35382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52312e+04 -8.01511e+04 1.36923e+06 3.04074e+02 -2.33183e+02 Constr. rmsd 3.19661e-06 DD step 45889999 vol min/aver 0.335 load imb.: force 5.7% pme mesh/force 1.232 Step Time 45890000 91780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62589e+03 2.41529e+04 1.69868e+04 1.62054e+02 2.73035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34158e+04 -2.53977e+03 -1.48283e+05 6.11325e+02 -1.34969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50411e+04 -7.99284e+04 1.36925e+06 3.03027e+02 -3.88844e+02 Constr. rmsd 3.18480e-06 DD step 45894999 vol min/aver 0.391 load imb.: force 5.6% pme mesh/force 1.164 Step Time 45895000 91790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48842e+03 2.40255e+04 1.68187e+04 1.80697e+02 2.72249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37240e+04 -2.02119e+03 -1.48910e+05 5.83399e+02 -1.35836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46730e+04 -8.11626e+04 1.36954e+06 3.01000e+02 -5.84299e+01 Constr. rmsd 3.01868e-06 DD step 45899999 vol min/aver 0.352 load imb.: force 8.2% pme mesh/force 1.208 Step Time 45900000 91800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41490e+03 2.38418e+04 1.70699e+04 1.90990e+02 2.81654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38403e+04 -2.19068e+03 -1.48537e+05 5.67801e+02 -1.35666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47511e+04 -8.09153e+04 1.36940e+06 3.01430e+02 3.98148e+02 Constr. rmsd 3.11687e-06 DD step 45904999 vol min/aver 0.318 load imb.: force 8.9% pme mesh/force 1.197 Step Time 45905000 91810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36034e+03 2.39731e+04 1.68345e+04 1.74212e+02 2.86561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34173e+04 -2.12092e+03 -1.48556e+05 5.43232e+02 -1.35343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59636e+04 -7.93797e+04 1.36948e+06 3.08105e+02 3.23905e+02 Constr. rmsd 3.18672e-06 DD step 45909999 vol min/aver 0.336 load imb.: force 5.1% pme mesh/force 1.181 Step Time 45910000 91820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32922e+03 2.41587e+04 1.68672e+04 1.79781e+02 2.70335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35751e+04 -1.99462e+03 -1.48765e+05 6.14510e+02 -1.35482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55950e+04 -7.98873e+04 1.36981e+06 3.06076e+02 -4.85708e+02 Constr. rmsd 3.26689e-06 DD step 45914999 vol min/aver 0.329 load imb.: force 5.3% pme mesh/force 1.191 Step Time 45915000 91830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37994e+03 2.41027e+04 1.68606e+04 1.64988e+02 2.78275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32086e+04 -2.78967e+03 -1.48613e+05 5.50696e+02 -1.35770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49179e+04 -8.08517e+04 1.37007e+06 3.02348e+02 -2.75936e+02 Constr. rmsd 3.31727e-06 DD step 45919999 vol min/aver 0.358 load imb.: force 7.4% pme mesh/force 1.177 Step Time 45920000 91840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51811e+03 2.37561e+04 1.69386e+04 1.68569e+02 2.72818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32467e+04 -2.67011e+03 -1.48385e+05 5.76388e+02 -1.35615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53155e+04 -8.03000e+04 1.37032e+06 3.04538e+02 -6.02453e-01 Constr. rmsd 3.28248e-06 DD step 45924999 vol min/aver 0.332 load imb.: force 5.3% pme mesh/force 1.216 Step Time 45925000 91850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39151e+03 2.40665e+04 1.68113e+04 1.79398e+02 2.83087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34391e+04 -2.45681e+03 -1.48096e+05 6.32573e+02 -1.35080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50058e+04 -8.00745e+04 1.37032e+06 3.02833e+02 3.54574e+02 Constr. rmsd 3.27817e-06 DD step 45929999 vol min/aver 0.331 load imb.: force 8.1% pme mesh/force 1.242 Step Time 45930000 91860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32924e+03 2.36374e+04 1.67679e+04 1.54381e+02 2.72904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34966e+04 -2.76663e+03 -1.48096e+05 6.20016e+02 -1.36121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51276e+04 -8.09932e+04 1.37039e+06 3.03503e+02 -9.58238e+01 Constr. rmsd 3.16549e-06 DD step 45934999 vol min/aver 0.326 load imb.: force 9.7% pme mesh/force 1.168 Step Time 45935000 91870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41424e+03 2.38439e+04 1.67445e+04 1.87274e+02 2.76119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36083e+04 -2.30674e+03 -1.49045e+05 5.58554e+02 -1.36450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51645e+04 -8.12860e+04 1.37055e+06 3.03706e+02 -4.82716e+02 Constr. rmsd 3.18037e-06 DD step 45939999 vol min/aver 0.347 load imb.: force 7.5% pme mesh/force 1.222 Step Time 45940000 91880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46825e+03 2.41627e+04 1.68669e+04 1.80599e+02 2.76662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34063e+04 -2.20874e+03 -1.48761e+05 5.57010e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48989e+04 -8.04748e+04 1.37096e+06 3.02244e+02 1.39343e+02 Constr. rmsd 3.15355e-06 DD step 45944999 vol min/aver 0.316 load imb.: force 6.9% pme mesh/force 1.152 Step Time 45945000 91890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45349e+03 2.39423e+04 1.65843e+04 1.88055e+02 2.80652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32801e+04 -1.73330e+03 -1.49414e+05 5.73056e+02 -1.35880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57551e+04 -8.01247e+04 1.37102e+06 3.06958e+02 -2.49126e+02 Constr. rmsd 3.13704e-06 DD step 45949999 vol min/aver 0.325 load imb.: force 4.8% pme mesh/force 1.222 Step Time 45950000 91900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42277e+03 2.39323e+04 1.68444e+04 1.72635e+02 2.80574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35735e+04 -2.62369e+03 -1.48776e+05 6.08509e+02 -1.36187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60042e+04 -8.01825e+04 1.37119e+06 3.08329e+02 -2.31182e+02 Constr. rmsd 3.26414e-06 DD step 45954999 vol min/aver 0.327 load imb.: force 6.5% pme mesh/force 1.209 Step Time 45955000 91910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34527e+03 2.40258e+04 1.69204e+04 1.50285e+02 2.89430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31189e+04 -1.88608e+03 -1.50954e+05 5.72326e+02 -1.37050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49765e+04 -8.20735e+04 1.37142e+06 3.02671e+02 4.63413e+02 Constr. rmsd 3.26528e-06 DD step 45959999 vol min/aver 0.346 load imb.: force 6.0% pme mesh/force 1.211 Step Time 45960000 91920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44277e+03 2.44582e+04 1.66446e+04 1.61677e+02 2.77085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33903e+04 -2.28777e+03 -1.49255e+05 5.73897e+02 -1.35881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45189e+04 -8.13621e+04 1.37155e+06 3.00152e+02 -3.80509e+02 Constr. rmsd 3.11685e-06 DD step 45964999 vol min/aver 0.343 load imb.: force 4.4% pme mesh/force 1.203 Step Time 45965000 91930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36719e+03 2.41859e+04 1.68429e+04 1.57645e+02 2.78101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35324e+04 -2.87769e+03 -1.48076e+05 5.72105e+02 -1.35579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55816e+04 -7.99978e+04 1.37182e+06 3.06002e+02 -7.79755e+01 Constr. rmsd 3.11088e-06 DD step 45969999 vol min/aver 0.339 load imb.: force 6.3% pme mesh/force 1.197 Step Time 45970000 91940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19267e+03 2.39757e+04 1.65492e+04 1.77324e+02 2.80790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30682e+04 -3.16493e+03 -1.48061e+05 5.54200e+02 -1.36037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48903e+04 -8.11470e+04 1.37180e+06 3.02197e+02 -7.45191e+02 Constr. rmsd 3.23484e-06 DD step 45974999 vol min/aver 0.333 load imb.: force 6.0% pme mesh/force 1.184 Step Time 45975000 91950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46790e+03 2.39802e+04 1.66786e+04 1.83360e+02 2.77604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34253e+04 -2.92518e+03 -1.47652e+05 5.63162e+02 -1.35353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49682e+04 -8.03849e+04 1.37207e+06 3.02625e+02 -7.99750e+01 Constr. rmsd 3.13051e-06 DD step 45979999 vol min/aver 0.317 load imb.: force 8.2% pme mesh/force 1.156 Step Time 45980000 91960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50760e+03 2.37837e+04 1.69575e+04 1.46521e+02 2.93967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32837e+04 -2.64191e+03 -1.48113e+05 5.52250e+02 -1.35151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49479e+04 -8.02035e+04 1.37219e+06 3.02514e+02 1.74894e+02 Constr. rmsd 3.21421e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 45984999 vol min/aver 0.309! load imb.: force 6.0% pme mesh/force 1.169 Step Time 45985000 91970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43390e+03 2.39239e+04 1.67502e+04 1.98412e+02 2.82383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30609e+04 -2.24998e+03 -1.49477e+05 5.73595e+02 -1.36084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58516e+04 -8.02326e+04 1.37242e+06 3.07489e+02 2.20146e+02 Constr. rmsd 3.22349e-06 DD step 45989999 vol min/aver 0.362 load imb.: force 5.5% pme mesh/force 1.234 Step Time 45990000 91980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30291e+03 2.39411e+04 1.66902e+04 1.70256e+02 2.84675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29254e+04 -2.42206e+03 -1.49751e+05 5.63246e+02 -1.36584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48823e+04 -8.17021e+04 1.37239e+06 3.02152e+02 -5.69552e+00 Constr. rmsd 3.18518e-06 DD step 45994999 vol min/aver 0.342 load imb.: force 5.0% pme mesh/force 1.200 Step Time 45995000 91990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45591e+03 2.41519e+04 1.67632e+04 1.59888e+02 2.78512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33596e+04 -1.92791e+03 -1.49821e+05 5.50871e+02 -1.36242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52225e+04 -8.10193e+04 1.37275e+06 3.04025e+02 -1.98554e+02 Constr. rmsd 3.07194e-06 DD step 45999999 vol min/aver 0.326 load imb.: force 9.6% pme mesh/force 1.191 Step Time 46000000 92000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45080e+03 2.37449e+04 1.63994e+04 1.46652e+02 2.79250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32762e+04 -2.31125e+03 -1.49631e+05 5.67173e+02 -1.37117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47084e+04 -8.24086e+04 1.37309e+06 3.01195e+02 4.44485e+01 Constr. rmsd 3.11250e-06 DD step 46004999 vol min/aver 0.318 load imb.: force 6.8% pme mesh/force 1.166 Step Time 46005000 92010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35209e+03 2.38678e+04 1.65830e+04 1.80206e+02 2.81966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33758e+04 -2.26279e+03 -1.49358e+05 5.73090e+02 -1.36621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47267e+04 -8.18940e+04 1.37302e+06 3.01296e+02 -2.82335e+02 Constr. rmsd 3.04703e-06 DD step 46009999 vol min/aver 0.325 load imb.: force 4.3% pme mesh/force 1.235 Step Time 46010000 92020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43763e+03 2.44208e+04 1.66557e+04 1.45909e+02 2.89120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30491e+04 -1.97943e+03 -1.49326e+05 5.68289e+02 -1.35235e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49223e+04 -8.03129e+04 1.37331e+06 3.02373e+02 2.57109e+02 Constr. rmsd 3.08343e-06 DD step 46014999 vol min/aver 0.324 load imb.: force 7.4% pme mesh/force 1.198 Step Time 46015000 92030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21112e+03 2.41493e+04 1.66425e+04 1.75940e+02 2.77697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32068e+04 -2.49168e+03 -1.48926e+05 5.61799e+02 -1.36106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45763e+04 -8.15302e+04 1.37337e+06 3.00468e+02 2.92256e+02 Constr. rmsd 3.25429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46019999 vol min/aver 0.328! load imb.: force 4.9% pme mesh/force 1.200 Step Time 46020000 92040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36441e+03 2.43462e+04 1.67616e+04 1.31163e+02 2.77688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30470e+04 -2.59228e+03 -1.48367e+05 5.77799e+02 -1.35048e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53241e+04 -7.97242e+04 1.37320e+06 3.04585e+02 -1.08780e+02 Constr. rmsd 3.33142e-06 DD step 46024999 vol min/aver 0.355 load imb.: force 5.1% pme mesh/force 1.184 Step Time 46025000 92050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14267e+03 2.38070e+04 1.68019e+04 1.42639e+02 2.77860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31438e+04 -2.07635e+03 -1.48679e+05 5.97371e+02 -1.35629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52311e+04 -8.03976e+04 1.37323e+06 3.04073e+02 -2.58967e+02 Constr. rmsd 3.25329e-06 DD step 46029999 vol min/aver 0.336 load imb.: force 6.7% pme mesh/force 1.198 Step Time 46030000 92060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33525e+03 2.41535e+04 1.69056e+04 1.59754e+02 2.89095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35903e+04 -1.67425e+03 -1.49003e+05 5.76804e+02 -1.35246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49822e+04 -8.02633e+04 1.37335e+06 3.02703e+02 -1.11206e+01 Constr. rmsd 3.30836e-06 DD step 46034999 vol min/aver 0.347 load imb.: force 4.3% pme mesh/force 1.217 Step Time 46035000 92070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46051e+03 2.41885e+04 1.66565e+04 1.87831e+02 2.82057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32192e+04 -1.18605e+03 -1.49448e+05 6.09103e+02 -1.34931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54128e+04 -7.95177e+04 1.37364e+06 3.05073e+02 4.53428e+02 Constr. rmsd 3.22098e-06 DD step 46039999 vol min/aver 0.434 load imb.: force 5.4% pme mesh/force 1.215 Step Time 46040000 92080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35636e+03 2.39552e+04 1.68683e+04 2.30370e+02 2.90203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33349e+04 -1.84395e+03 -1.49157e+05 5.83630e+02 -1.35440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48730e+04 -8.05665e+04 1.37388e+06 3.02102e+02 4.10068e+02 Constr. rmsd 3.21762e-06 DD step 46044999 vol min/aver 0.346 load imb.: force 4.4% pme mesh/force 1.201 Step Time 46045000 92090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33489e+03 2.39263e+04 1.66146e+04 1.67980e+02 2.72504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32739e+04 -2.25272e+03 -1.48981e+05 5.77326e+02 -1.36162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50496e+04 -8.11120e+04 1.37391e+06 3.03073e+02 -4.50071e+02 Constr. rmsd 3.17422e-06 DD step 46049999 vol min/aver 0.320 load imb.: force 8.7% pme mesh/force 1.214 Step Time 46050000 92100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32964e+03 2.37882e+04 1.68325e+04 1.69574e+02 2.79750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34224e+04 -2.52226e+03 -1.48180e+05 5.52520e+02 -1.35655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54240e+04 -8.02306e+04 1.37406e+06 3.05135e+02 -1.93400e+02 Constr. rmsd 3.07326e-06 DD step 46054999 vol min/aver 0.338 load imb.: force 6.9% pme mesh/force 1.232 Step Time 46055000 92110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25312e+03 2.46332e+04 1.68852e+04 1.65566e+02 2.77463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34217e+04 -2.56364e+03 -1.47951e+05 5.43671e+02 -1.34681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52429e+04 -7.94383e+04 1.37415e+06 3.04138e+02 1.62844e+01 Constr. rmsd 3.17745e-06 DD step 46059999 vol min/aver 0.396 load imb.: force 4.9% pme mesh/force 1.190 Step Time 46060000 92120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51221e+03 2.35125e+04 1.68286e+04 1.60461e+02 2.89988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29741e+04 -2.27444e+03 -1.49276e+05 5.53960e+02 -1.36057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46659e+04 -8.13913e+04 1.37448e+06 3.00961e+02 2.22887e+01 Constr. rmsd 3.20900e-06 DD step 46064999 vol min/aver 0.344 load imb.: force 6.5% pme mesh/force 1.214 Step Time 46065000 92130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21336e+03 2.39255e+04 1.65625e+04 1.82605e+02 2.84465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30769e+04 -1.94252e+03 -1.48520e+05 5.88976e+02 -1.35222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54893e+04 -7.97328e+04 1.37427e+06 3.05494e+02 -8.91512e+01 Constr. rmsd 3.20828e-06 DD step 46069999 vol min/aver 0.372 load imb.: force 5.9% pme mesh/force 1.225 Step Time 46070000 92140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44265e+03 2.38997e+04 1.67826e+04 1.70647e+02 2.90935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30290e+04 -1.65754e+03 -1.49269e+05 5.95088e+02 -1.35155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50307e+04 -8.01246e+04 1.37449e+06 3.02969e+02 1.67333e+01 Constr. rmsd 3.20034e-06 DD step 46074999 vol min/aver 0.372 load imb.: force 6.4% pme mesh/force 1.240 Step Time 46075000 92150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32356e+03 2.40687e+04 1.67041e+04 1.82141e+02 2.78014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35746e+04 -2.16935e+03 -1.48463e+05 5.80892e+02 -1.35567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47926e+04 -8.07748e+04 1.37477e+06 3.01659e+02 -2.83783e+02 Constr. rmsd 3.09234e-06 DD step 46079999 vol min/aver 0.422 load imb.: force 5.0% pme mesh/force 1.217 Step Time 46080000 92160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41268e+03 2.38210e+04 1.68111e+04 1.61523e+02 2.82817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31833e+04 -2.37320e+03 -1.48866e+05 5.70963e+02 -1.35817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57604e+04 -8.00570e+04 1.37500e+06 3.06987e+02 -3.66626e+02 Constr. rmsd 3.07931e-06 DD step 46084999 vol min/aver 0.394 load imb.: force 4.7% pme mesh/force 1.173 Step Time 46085000 92170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32810e+03 2.42174e+04 1.66224e+04 1.72622e+02 2.76154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35628e+04 -2.05328e+03 -1.48817e+05 5.82092e+02 -1.35749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46621e+04 -8.10872e+04 1.37516e+06 3.00940e+02 1.95092e+02 Constr. rmsd 3.20628e-06 DD step 46089999 vol min/aver 0.367 load imb.: force 5.3% pme mesh/force 1.253 Step Time 46090000 92180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37476e+03 2.40791e+04 1.66761e+04 1.87203e+02 2.82508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34418e+04 -2.85748e+03 -1.47482e+05 5.71380e+02 -1.35067e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56445e+04 -7.94228e+04 1.37524e+06 3.06349e+02 -3.59552e+02 Constr. rmsd 3.24779e-06 DD step 46094999 vol min/aver 0.405 load imb.: force 7.2% pme mesh/force 1.263 Step Time 46095000 92190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35641e+03 2.39618e+04 1.66549e+04 1.25837e+02 2.86485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31639e+04 -2.22452e+03 -1.48796e+05 5.72502e+02 -1.35648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48688e+04 -8.07789e+04 1.37538e+06 3.02078e+02 -1.45382e+02 Constr. rmsd 3.11406e-06 DD step 46099999 vol min/aver 0.363 load imb.: force 7.0% pme mesh/force 1.258 Step Time 46100000 92200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24124e+03 2.41716e+04 1.68987e+04 1.77579e+02 2.69544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32602e+04 -2.27158e+03 -1.48404e+05 5.37411e+02 -1.35214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54469e+04 -7.97671e+04 1.37580e+06 3.05261e+02 -1.03819e+02 Constr. rmsd 3.15106e-06 DD step 46104999 vol min/aver 0.354 load imb.: force 6.8% pme mesh/force 1.239 Step Time 46105000 92210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37843e+03 2.37031e+04 1.67146e+04 1.46256e+02 2.74568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32064e+04 -2.12729e+03 -1.49177e+05 5.69405e+02 -1.36253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47110e+04 -8.15420e+04 1.37600e+06 3.01209e+02 1.02601e+01 Constr. rmsd 3.07443e-06 DD step 46109999 vol min/aver 0.342 load imb.: force 6.6% pme mesh/force 1.199 Step Time 46110000 92220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62402e+03 2.38028e+04 1.68914e+04 1.68720e+02 2.69453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34062e+04 -2.59852e+03 -1.48642e+05 5.48137e+02 -1.35917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51862e+04 -8.07308e+04 1.37600e+06 3.03826e+02 -5.64763e+02 Constr. rmsd 3.18958e-06 DD step 46114999 vol min/aver 0.348 load imb.: force 5.8% pme mesh/force 1.259 Step Time 46115000 92230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18491e+03 2.42170e+04 1.67194e+04 1.73608e+02 2.89828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37575e+04 -2.41216e+03 -1.47461e+05 6.05139e+02 -1.34832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52008e+04 -7.96315e+04 1.37614e+06 3.03906e+02 7.61096e+02 Constr. rmsd 3.12564e-06 DD step 46119999 vol min/aver 0.437 load imb.: force 7.4% pme mesh/force 1.211 Step Time 46120000 92240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53615e+03 2.40365e+04 1.67258e+04 1.87658e+02 2.79102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33922e+04 -1.86107e+03 -1.48911e+05 5.72958e+02 -1.35314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50951e+04 -8.02193e+04 1.37632e+06 3.03324e+02 -6.09125e+01 Constr. rmsd 3.16547e-06 DD step 46124999 vol min/aver 0.334 load imb.: force 5.2% pme mesh/force 1.198 Step Time 46125000 92250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40489e+03 2.41562e+04 1.67178e+04 2.10586e+02 2.79195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34817e+04 -1.52562e+03 -1.49832e+05 5.53197e+02 -1.36004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50835e+04 -8.09208e+04 1.37652e+06 3.03260e+02 -8.92399e+01 Constr. rmsd 3.24624e-06 DD step 46129999 vol min/aver 0.368 load imb.: force 5.9% pme mesh/force 1.225 Step Time 46130000 92260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29255e+03 2.42212e+04 1.68407e+04 1.50646e+02 2.78821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38797e+04 -2.10892e+03 -1.47885e+05 5.34581e+02 -1.35046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61748e+04 -7.88707e+04 1.37649e+06 3.09268e+02 -3.33128e+02 Constr. rmsd 3.16333e-06 DD step 46134999 vol min/aver 0.329 load imb.: force 6.7% pme mesh/force 1.227 Step Time 46135000 92270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33288e+03 2.41055e+04 1.67093e+04 1.53314e+02 2.76476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30010e+04 -2.43666e+03 -1.48543e+05 5.84707e+02 -1.35330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54586e+04 -7.98713e+04 1.37663e+06 3.05326e+02 7.88640e+01 Constr. rmsd 3.28544e-06 DD step 46139999 vol min/aver 0.369 load imb.: force 6.9% pme mesh/force 1.233 Step Time 46140000 92280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36371e+03 2.41500e+04 1.66739e+04 1.51671e+02 2.84771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32780e+04 -3.31903e+03 -1.46432e+05 6.01889e+02 -1.34240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55458e+04 -7.86944e+04 1.37704e+06 3.05805e+02 2.03252e+01 Constr. rmsd 3.30816e-06 DD step 46144999 vol min/aver 0.412 load imb.: force 8.2% pme mesh/force 1.174 Step Time 46145000 92290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40474e+03 2.40710e+04 1.68981e+04 1.57515e+02 2.76765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33019e+04 -1.94992e+03 -1.49272e+05 5.83922e+02 -1.35641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56940e+04 -7.99467e+04 1.37722e+06 3.06621e+02 -2.48233e+02 Constr. rmsd 3.26197e-06 DD step 46149999 vol min/aver 0.452 load imb.: force 8.4% pme mesh/force 1.152 Step Time 46150000 92300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49118e+03 2.35549e+04 1.67096e+04 1.71303e+02 2.83991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30721e+04 -2.42317e+03 -1.48690e+05 5.92459e+02 -1.35826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40328e+04 -8.17932e+04 1.37739e+06 2.97475e+02 -9.35994e+01 Constr. rmsd 3.00314e-06 DD step 46154999 vol min/aver 0.417 load imb.: force 6.2% pme mesh/force 1.246 Step Time 46155000 92310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40708e+03 2.39410e+04 1.66027e+04 1.58413e+02 2.77944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28981e+04 -2.19432e+03 -1.49460e+05 5.57670e+02 -1.36106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52552e+04 -8.08506e+04 1.37748e+06 3.04206e+02 2.19726e+02 Constr. rmsd 3.30002e-06 DD step 46159999 vol min/aver 0.355 load imb.: force 8.0% pme mesh/force 1.214 Step Time 46160000 92320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51246e+03 2.37179e+04 1.65240e+04 1.79229e+02 2.72647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34375e+04 -2.00281e+03 -1.49292e+05 5.83658e+02 -1.36489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59165e+04 -8.05726e+04 1.37755e+06 3.07846e+02 1.13566e+02 Constr. rmsd 3.44670e-06 DD step 46164999 vol min/aver 0.339 load imb.: force 5.8% pme mesh/force 1.230 Step Time 46165000 92330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31147e+03 2.42468e+04 1.67435e+04 1.72753e+02 2.79607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30809e+04 -2.11840e+03 -1.49285e+05 5.93854e+02 -1.35620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54485e+04 -8.01718e+04 1.37773e+06 3.05270e+02 3.63090e+02 Constr. rmsd 3.21939e-06 DD step 46169999 vol min/aver 0.337 load imb.: force 5.0% pme mesh/force 1.203 Step Time 46170000 92340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42648e+03 2.42453e+04 1.68260e+04 1.55547e+02 2.73690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35921e+04 -2.26644e+03 -1.48732e+05 5.56028e+02 -1.35644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52622e+04 -8.03817e+04 1.37794e+06 3.04244e+02 -1.28479e+02 Constr. rmsd 3.20944e-06 DD step 46174999 vol min/aver 0.330 load imb.: force 7.1% pme mesh/force 1.207 Step Time 46175000 92350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37843e+03 2.38371e+04 1.69452e+04 1.64116e+02 2.70212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35573e+04 -2.51618e+03 -1.47689e+05 5.91255e+02 -1.35144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51661e+04 -7.99784e+04 1.37778e+06 3.03715e+02 -3.13863e+02 Constr. rmsd 3.15732e-06 DD step 46179999 vol min/aver 0.315 load imb.: force 5.9% pme mesh/force 1.186 Step Time 46180000 92360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53060e+03 2.44133e+04 1.69465e+04 1.63181e+02 2.73880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36629e+04 -2.89152e+03 -1.47995e+05 5.94192e+02 -1.35163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51265e+04 -8.00361e+04 1.37810e+06 3.03497e+02 -6.46687e+02 Constr. rmsd 3.16831e-06 DD step 46184999 vol min/aver 0.390 load imb.: force 6.8% pme mesh/force 1.183 Step Time 46185000 92370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58814e+03 2.43044e+04 1.68822e+04 1.54611e+02 2.85776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37608e+04 -2.47067e+03 -1.47966e+05 5.78872e+02 -1.34831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58750e+04 -7.89562e+04 1.37829e+06 3.07618e+02 1.82680e+01 Constr. rmsd 3.11259e-06 DD step 46189999 vol min/aver 0.332 load imb.: force 5.6% pme mesh/force 1.187 Step Time 46190000 92380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38586e+03 2.42616e+04 1.68894e+04 1.47541e+02 2.76208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36212e+04 -2.20664e+03 -1.48170e+05 6.16671e+02 -1.34935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49489e+04 -7.99860e+04 1.37862e+06 3.02519e+02 1.40141e+02 Constr. rmsd 3.31843e-06 DD step 46194999 vol min/aver 0.342 load imb.: force 5.0% pme mesh/force 1.226 Step Time 46195000 92390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42950e+03 2.38261e+04 1.66136e+04 1.60900e+02 2.72762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32868e+04 -1.93384e+03 -1.49342e+05 5.71265e+02 -1.36233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53462e+04 -8.08872e+04 1.37859e+06 3.04707e+02 2.73216e+02 Constr. rmsd 3.15151e-06 DD step 46199999 vol min/aver 0.308 load imb.: force 7.1% pme mesh/force 1.186 Step Time 46200000 92400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35750e+03 2.43411e+04 1.67822e+04 1.84945e+02 2.80242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35892e+04 -2.21145e+03 -1.48562e+05 5.55074e+02 -1.35339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45988e+04 -8.07404e+04 1.37854e+06 3.00591e+02 -5.78467e+01 Constr. rmsd 3.03808e-06 DD step 46204999 vol min/aver 0.328 load imb.: force 6.9% pme mesh/force 1.202 Step Time 46205000 92410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54283e+03 2.36720e+04 1.68352e+04 1.56384e+02 2.85619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35072e+04 -1.72020e+03 -1.49113e+05 6.07574e+02 -1.35671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45141e+04 -8.11566e+04 1.37898e+06 3.00125e+02 3.80513e+02 Constr. rmsd 3.16875e-06 DD step 46209999 vol min/aver 0.349 load imb.: force 6.2% pme mesh/force 1.244 Step Time 46210000 92420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26758e+03 2.40665e+04 1.68548e+04 1.54365e+02 2.73275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36105e+04 -2.11602e+03 -1.48566e+05 5.63174e+02 -1.35654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41613e+04 -8.14924e+04 1.37916e+06 2.98183e+02 -4.55713e+02 Constr. rmsd 3.35479e-06 DD step 46214999 vol min/aver 0.320 load imb.: force 8.3% pme mesh/force 1.256 Step Time 46215000 92430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49018e+03 2.40045e+04 1.68972e+04 1.42519e+02 2.90862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34157e+04 -2.40370e+03 -1.47885e+05 5.89129e+02 -1.34672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50491e+04 -7.96234e+04 1.37918e+06 3.03071e+02 3.46412e+02 Constr. rmsd 3.18017e-06 DD step 46219999 vol min/aver 0.359 load imb.: force 7.5% pme mesh/force 1.236 Step Time 46220000 92440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44510e+03 2.41510e+04 1.67964e+04 1.94161e+02 2.77419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34098e+04 -2.26706e+03 -1.47958e+05 5.84714e+02 -1.34689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48961e+04 -7.97929e+04 1.37936e+06 3.02229e+02 -2.72127e+02 Constr. rmsd 3.29001e-06 DD step 46224999 vol min/aver 0.342 load imb.: force 5.3% pme mesh/force 1.221 Step Time 46225000 92450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35791e+03 2.41112e+04 1.68305e+04 2.07233e+02 2.83554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32799e+04 -2.97475e+03 -1.48096e+05 5.78964e+02 -1.35429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53314e+04 -8.00980e+04 1.37976e+06 3.04625e+02 -3.41472e+01 Constr. rmsd 3.15173e-06 DD step 46229999 vol min/aver 0.314 load imb.: force 6.3% pme mesh/force 1.232 Step Time 46230000 92460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31510e+03 2.41274e+04 1.67041e+04 1.82536e+02 2.79662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32088e+04 -2.14098e+03 -1.49477e+05 5.70560e+02 -1.36131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48252e+04 -8.13056e+04 1.38006e+06 3.01838e+02 2.15556e+02 Constr. rmsd 3.14334e-06 DD step 46234999 vol min/aver 0.314 load imb.: force 6.0% pme mesh/force 1.274 Step Time 46235000 92470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38397e+03 2.41445e+04 1.68005e+04 1.66402e+02 2.78991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34624e+04 -2.78381e+03 -1.47756e+05 5.53513e+02 -1.35163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49757e+04 -8.01875e+04 1.38012e+06 3.02667e+02 -2.34146e+01 Constr. rmsd 3.14094e-06 DD step 46239999 vol min/aver 0.305 load imb.: force 6.6% pme mesh/force 1.239 Step Time 46240000 92480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36597e+03 2.37715e+04 1.67202e+04 1.93650e+02 2.81565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37600e+04 -2.08770e+03 -1.48695e+05 5.34471e+02 -1.36142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52719e+04 -8.08697e+04 1.37995e+06 3.04297e+02 3.07857e+02 Constr. rmsd 3.11273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46244999 vol min/aver 0.305! load imb.: force 5.5% pme mesh/force 1.223 Step Time 46245000 92490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45946e+03 2.40948e+04 1.67741e+04 1.96106e+02 2.84225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32476e+04 -2.34948e+03 -1.47745e+05 5.90072e+02 -1.34385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55195e+04 -7.88657e+04 1.38007e+06 3.05661e+02 1.58532e+02 Constr. rmsd 3.38303e-06 DD step 46249999 vol min/aver 0.326 load imb.: force 8.2% pme mesh/force 1.232 Step Time 46250000 92500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45370e+03 2.36657e+04 1.69117e+04 1.71533e+02 2.91001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37888e+04 -2.46645e+03 -1.47598e+05 5.72822e+02 -1.35168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56703e+04 -7.94976e+04 1.37993e+06 3.06491e+02 4.48939e+01 Constr. rmsd 3.20810e-06 DD step 46254999 vol min/aver 0.359 load imb.: force 6.1% pme mesh/force 1.206 Step Time 46255000 92510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40576e+03 2.39757e+04 1.69141e+04 1.95616e+02 2.77836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34539e+04 -2.14807e+03 -1.48920e+05 5.96546e+02 -1.35656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41097e+04 -8.15462e+04 1.38064e+06 2.97899e+02 1.48038e+02 Constr. rmsd 3.01137e-06 DD step 46259999 vol min/aver 0.347 load imb.: force 6.4% pme mesh/force 1.198 Step Time 46260000 92520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27334e+03 2.39067e+04 1.67277e+04 2.12938e+02 2.79178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35361e+04 -2.31193e+03 -1.48770e+05 5.89619e+02 -1.36116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42282e+04 -8.18873e+04 1.38077e+06 2.98551e+02 -4.22053e+01 Constr. rmsd 3.16397e-06 DD step 46264999 vol min/aver 0.339 load imb.: force 10.5% pme mesh/force 1.228 Step Time 46265000 92530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35000e+03 2.34898e+04 1.67656e+04 1.68732e+02 2.75341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35680e+04 -1.55162e+03 -1.50060e+05 5.68163e+02 -1.37084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51897e+04 -8.18941e+04 1.38088e+06 3.03845e+02 1.04247e+02 Constr. rmsd 3.15880e-06 DD step 46269999 vol min/aver 0.332 load imb.: force 6.6% pme mesh/force 1.243 Step Time 46270000 92540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35352e+03 2.40751e+04 1.68895e+04 1.75978e+02 2.92157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32786e+04 -2.18445e+03 -1.48559e+05 5.70379e+02 -1.35036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58094e+04 -7.92265e+04 1.38115e+06 3.07257e+02 -4.38597e-01 Constr. rmsd 3.29295e-06 DD step 46274999 vol min/aver 0.371 load imb.: force 5.5% pme mesh/force 1.246 Step Time 46275000 92550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53297e+03 2.40905e+04 1.68653e+04 1.80271e+02 2.85739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35522e+04 -1.86602e+03 -1.49977e+05 5.79299e+02 -1.36290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50143e+04 -8.12754e+04 1.38134e+06 3.02879e+02 -3.34998e+00 Constr. rmsd 3.15823e-06 DD step 46279999 vol min/aver 0.405 load imb.: force 6.9% pme mesh/force 1.252 Step Time 46280000 92560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25665e+03 2.39116e+04 1.67522e+04 1.65750e+02 2.77064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34615e+04 -2.49057e+03 -1.48048e+05 5.94841e+02 -1.35549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58047e+04 -7.97439e+04 1.38131e+06 3.07231e+02 -4.30536e+02 Constr. rmsd 3.35846e-06 DD step 46284999 vol min/aver 0.393 load imb.: force 5.3% pme mesh/force 1.215 Step Time 46285000 92570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37311e+03 2.38420e+04 1.68400e+04 1.64666e+02 2.88653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32404e+04 -1.84756e+03 -1.49715e+05 5.73460e+02 -1.36123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54232e+04 -8.06996e+04 1.38152e+06 3.05130e+02 -1.19193e+02 Constr. rmsd 3.20046e-06 DD step 46289999 vol min/aver 0.361 load imb.: force 7.2% pme mesh/force 1.161 Step Time 46290000 92580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56324e+03 2.37780e+04 1.68824e+04 1.74201e+02 2.91346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38141e+04 -2.41321e+03 -1.48126e+05 5.54088e+02 -1.35488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51090e+04 -8.03793e+04 1.38170e+06 3.03401e+02 2.08684e+02 Constr. rmsd 3.31185e-06 DD step 46294999 vol min/aver 0.425 load imb.: force 6.7% pme mesh/force 1.213 Step Time 46295000 92590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27883e+03 2.40334e+04 1.69062e+04 1.53744e+02 2.91319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36593e+04 -2.28025e+03 -1.48115e+05 5.98629e+02 -1.35171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48876e+04 -8.02833e+04 1.38164e+06 3.02182e+02 7.16007e+01 Constr. rmsd 3.10177e-06 DD step 46299999 vol min/aver 0.378 load imb.: force 6.2% pme mesh/force 1.227 Step Time 46300000 92600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31538e+03 2.41447e+04 1.69840e+04 1.65977e+02 2.83837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37012e+04 -2.59771e+03 -1.47736e+05 5.98461e+02 -1.34988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53322e+04 -7.96553e+04 1.38195e+06 3.04629e+02 1.68653e+02 Constr. rmsd 3.25626e-06 DD step 46304999 vol min/aver 0.333 load imb.: force 11.6% pme mesh/force 1.236 Step Time 46305000 92610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29020e+03 2.38172e+04 1.69524e+04 1.56155e+02 2.87001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37486e+04 -2.04166e+03 -1.48054e+05 5.87387e+02 -1.35171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50925e+04 -8.00787e+04 1.38208e+06 3.03310e+02 -6.91218e+01 Constr. rmsd 3.26817e-06 DD step 46309999 vol min/aver 0.408 load imb.: force 6.6% pme mesh/force 1.218 Step Time 46310000 92620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47747e+03 2.39505e+04 1.68994e+04 1.85762e+02 2.78615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35788e+04 -2.67711e+03 -1.47883e+05 5.80358e+02 -1.35259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44776e+04 -8.07818e+04 1.38213e+06 2.99924e+02 -5.50463e+02 Constr. rmsd 3.13349e-06 DD step 46314999 vol min/aver 0.398 load imb.: force 6.7% pme mesh/force 1.214 Step Time 46315000 92630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41018e+03 2.40071e+04 1.68792e+04 1.75053e+02 2.84275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34724e+04 -2.09484e+03 -1.48017e+05 5.83150e+02 -1.34687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53335e+04 -7.93535e+04 1.38241e+06 3.04636e+02 9.97685e+01 Constr. rmsd 3.33330e-06 DD step 46319999 vol min/aver 0.375 load imb.: force 5.8% pme mesh/force 1.221 Step Time 46320000 92640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27504e+03 2.37766e+04 1.69146e+04 1.68491e+02 2.87812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32155e+04 -2.14573e+03 -1.49243e+05 6.25578e+02 -1.35966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46976e+04 -8.12686e+04 1.38264e+06 3.01135e+02 3.62664e+02 Constr. rmsd 3.22043e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46324999 vol min/aver 0.330! load imb.: force 6.8% pme mesh/force 1.213 Step Time 46325000 92650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41324e+03 2.40747e+04 1.69365e+04 1.75314e+02 2.80267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33498e+04 -1.55608e+03 -1.48978e+05 5.70376e+02 -1.34912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56858e+04 -7.92258e+04 1.38254e+06 3.06576e+02 1.32773e+02 Constr. rmsd 3.32826e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46329999 vol min/aver 0.478! load imb.: force 6.3% pme mesh/force 1.237 Step Time 46330000 92660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43989e+03 2.39829e+04 1.66522e+04 1.60718e+02 2.77461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34479e+04 -2.02441e+03 -1.48070e+05 6.09842e+02 -1.34922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58014e+04 -7.91208e+04 1.38253e+06 3.07213e+02 -1.66845e+02 Constr. rmsd 3.18891e-06 DD step 46334999 vol min/aver 0.501 load imb.: force 7.0% pme mesh/force 1.252 Step Time 46335000 92670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29655e+03 2.40061e+04 1.67305e+04 1.73086e+02 2.82976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34657e+04 -2.67158e+03 -1.48722e+05 5.70263e+02 -1.36253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55426e+04 -8.07108e+04 1.38299e+06 3.05788e+02 4.04796e+01 Constr. rmsd 3.21618e-06 DD step 46339999 vol min/aver 0.490 load imb.: force 5.6% pme mesh/force 1.241 Step Time 46340000 92680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50224e+03 2.44954e+04 1.68036e+04 1.42154e+02 2.73730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37067e+04 -1.91030e+03 -1.47676e+05 6.29212e+02 -1.33983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56483e+04 -7.83344e+04 1.38321e+06 3.06369e+02 2.54477e+02 Constr. rmsd 3.29347e-06 DD step 46344999 vol min/aver 0.411 load imb.: force 7.8% pme mesh/force 1.184 Step Time 46345000 92690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63093e+03 2.40255e+04 1.67958e+04 2.12334e+02 2.76953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40148e+04 -2.01218e+03 -1.48386e+05 5.67036e+02 -1.35412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50638e+04 -8.03478e+04 1.38350e+06 3.03152e+02 -2.09157e+02 Constr. rmsd 3.30733e-06 DD step 46349999 vol min/aver 0.324 load imb.: force 11.5% pme mesh/force 1.244 Step Time 46350000 92700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65794e+03 2.39685e+04 1.69201e+04 1.94820e+02 2.83396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36788e+04 -2.48836e+03 -1.47719e+05 6.17508e+02 -1.34693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48691e+04 -7.98240e+04 1.38340e+06 3.02080e+02 -1.28228e+02 Constr. rmsd 3.19426e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46354999 vol min/aver 0.330! load imb.: force 5.5% pme mesh/force 1.235 Step Time 46355000 92710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21583e+03 2.39759e+04 1.67594e+04 1.59412e+02 2.90115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34384e+04 -2.18632e+03 -1.48051e+05 6.21275e+02 -1.35043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48849e+04 -8.01579e+04 1.38375e+06 3.02167e+02 5.47886e+02 Constr. rmsd 3.10400e-06 DD step 46359999 vol min/aver 0.330 load imb.: force 6.5% pme mesh/force 1.243 Step Time 46360000 92720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48989e+03 2.40038e+04 1.67791e+04 2.13831e+02 2.92878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32462e+04 -2.62905e+03 -1.48626e+05 5.58719e+02 -1.35527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52680e+04 -8.02588e+04 1.38395e+06 3.04276e+02 -7.77355e+01 Constr. rmsd 3.19972e-06 DD step 46364999 vol min/aver 0.344 load imb.: force 10.2% pme mesh/force 1.177 Step Time 46365000 92730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46087e+03 2.41675e+04 1.68180e+04 1.98424e+02 2.80612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36749e+04 -2.60837e+03 -1.48389e+05 5.55152e+02 -1.35666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51523e+04 -8.05140e+04 1.38402e+06 3.03639e+02 -2.62387e+02 Constr. rmsd 3.25582e-06 DD step 46369999 vol min/aver 0.341 load imb.: force 5.7% pme mesh/force 1.193 Step Time 46370000 92740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41344e+03 2.39306e+04 1.68810e+04 2.05835e+02 2.78993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36001e+04 -2.53426e+03 -1.48662e+05 5.51495e+02 -1.36024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56985e+04 -8.03257e+04 1.38416e+06 3.06646e+02 1.72619e+02 Constr. rmsd 3.19625e-06 DD step 46374999 vol min/aver 0.322 load imb.: force 10.5% pme mesh/force 1.214 Step Time 46375000 92750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21662e+03 2.38953e+04 1.66752e+04 1.76267e+02 2.82317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33549e+04 -2.39933e+03 -1.47885e+05 5.97884e+02 -1.35255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46498e+04 -8.06048e+04 1.38422e+06 3.00872e+02 1.93273e+01 Constr. rmsd 3.49532e-06 DD step 46379999 vol min/aver 0.376 load imb.: force 6.7% pme mesh/force 1.197 Step Time 46380000 92760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28849e+03 2.38793e+04 1.69253e+04 1.65792e+02 2.86779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35721e+04 -2.37060e+03 -1.48466e+05 5.88330e+02 -1.35694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42817e+04 -8.14123e+04 1.38446e+06 2.98846e+02 4.38486e+02 Constr. rmsd 3.08579e-06 DD step 46384999 vol min/aver 0.370 load imb.: force 12.0% pme mesh/force 1.223 Step Time 46385000 92770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42479e+03 2.39137e+04 1.67924e+04 1.60590e+02 2.74568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33738e+04 -1.65248e+03 -1.49596e+05 5.83954e+02 -1.36001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44851e+04 -8.15162e+04 1.38453e+06 2.99965e+02 -4.18679e+02 Constr. rmsd 3.15137e-06 DD step 46389999 vol min/aver 0.408 load imb.: force 8.0% pme mesh/force 1.232 Step Time 46390000 92780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45719e+03 2.40942e+04 1.68538e+04 1.83113e+02 2.86863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34819e+04 -2.89743e+03 -1.48174e+05 5.99220e+02 -1.35497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50468e+04 -8.04506e+04 1.38483e+06 3.03058e+02 -3.31507e+02 Constr. rmsd 3.16214e-06 DD step 46394999 vol min/aver 0.418 load imb.: force 4.9% pme mesh/force 1.231 Step Time 46395000 92790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46962e+03 2.40464e+04 1.68679e+04 1.45316e+02 2.83262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33266e+04 -2.31038e+03 -1.49140e+05 5.79755e+02 -1.35835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45439e+04 -8.12916e+04 1.38480e+06 3.00289e+02 -2.99112e+01 Constr. rmsd 3.09187e-06 DD step 46399999 vol min/aver 0.408 load imb.: force 9.8% pme mesh/force 1.198 Step Time 46400000 92800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40188e+03 2.37770e+04 1.67735e+04 1.80294e+02 2.70302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32411e+04 -2.66150e+03 -1.49120e+05 6.52353e+02 -1.36534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42779e+04 -8.22565e+04 1.38495e+06 2.98825e+02 -2.89051e+02 Constr. rmsd 3.18636e-06 DD step 46404999 vol min/aver 0.374 load imb.: force 6.3% pme mesh/force 1.192 Step Time 46405000 92810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28142e+03 2.40801e+04 1.67290e+04 1.95618e+02 2.83361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32646e+04 -2.11554e+03 -1.49216e+05 5.93330e+02 -1.35883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51959e+04 -8.06875e+04 1.38526e+06 3.03879e+02 3.95875e+01 Constr. rmsd 3.15717e-06 DD step 46409999 vol min/aver 0.366 load imb.: force 8.6% pme mesh/force 1.198 Step Time 46410000 92820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11092e+03 2.35788e+04 1.68630e+04 1.40855e+02 2.85265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35244e+04 -1.81435e+03 -1.49641e+05 5.59024e+02 -1.36874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49264e+04 -8.19481e+04 1.38527e+06 3.02395e+02 4.67424e+02 Constr. rmsd 3.19813e-06 DD step 46414999 vol min/aver 0.407 load imb.: force 6.8% pme mesh/force 1.236 Step Time 46415000 92830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42765e+03 2.37590e+04 1.66297e+04 1.76646e+02 2.73084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33698e+04 -2.46924e+03 -1.48581e+05 5.84739e+02 -1.36112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54203e+04 -8.06915e+04 1.38545e+06 3.05114e+02 -4.65529e+02 Constr. rmsd 3.17484e-06 DD step 46419999 vol min/aver 0.351 load imb.: force 4.6% pme mesh/force 1.205 Step Time 46420000 92840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34675e+03 2.37630e+04 1.68374e+04 1.97152e+02 2.80646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35679e+04 -2.83098e+03 -1.47689e+05 5.48645e+02 -1.35588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52397e+04 -8.03488e+04 1.38564e+06 3.04120e+02 3.59448e+02 Constr. rmsd 3.22449e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46424999 vol min/aver 0.330! load imb.: force 6.7% pme mesh/force 1.214 Step Time 46425000 92850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30037e+03 2.38765e+04 1.66505e+04 1.65916e+02 2.79047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33786e+04 -1.89095e+03 -1.49292e+05 5.70384e+02 -1.36208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42965e+04 -8.19114e+04 1.38609e+06 2.98927e+02 -3.17688e+01 Constr. rmsd 3.01330e-06 DD step 46429999 vol min/aver 0.313 load imb.: force 11.3% pme mesh/force 1.176 Step Time 46430000 92860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36547e+03 2.40904e+04 1.71156e+04 1.86816e+02 2.75277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34372e+04 -2.23162e+03 -1.48425e+05 5.65248e+02 -1.35018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51527e+04 -7.98652e+04 1.38607e+06 3.03641e+02 -1.25521e+02 Constr. rmsd 3.11847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46434999 vol min/aver 0.326! load imb.: force 5.7% pme mesh/force 1.221 Step Time 46435000 92870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26806e+03 2.39780e+04 1.68220e+04 1.98963e+02 2.77595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33616e+04 -2.65179e+03 -1.48111e+05 5.74937e+02 -1.35506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56917e+04 -7.98144e+04 1.38630e+06 3.06609e+02 1.91316e+02 Constr. rmsd 3.18868e-06 DD step 46439999 vol min/aver 0.340 load imb.: force 7.2% pme mesh/force 1.248 Step Time 46440000 92880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37625e+03 2.39218e+04 1.67962e+04 1.69989e+02 2.73319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32901e+04 -2.13476e+03 -1.49364e+05 5.80963e+02 -1.36210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55854e+04 -8.06249e+04 1.38636e+06 3.06023e+02 -8.27849e+01 Constr. rmsd 3.34487e-06 DD step 46444999 vol min/aver 0.314 load imb.: force 8.9% pme mesh/force 1.176 Step Time 46445000 92890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39744e+03 2.40074e+04 1.67785e+04 1.66413e+02 2.75898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31775e+04 -2.53921e+03 -1.48712e+05 5.73067e+02 -1.35746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49212e+04 -8.08252e+04 1.38652e+06 3.02367e+02 -6.40719e+01 Constr. rmsd 3.01829e-06 DD step 46449999 vol min/aver 0.364 load imb.: force 8.3% pme mesh/force 1.190 Step Time 46450000 92900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54517e+03 2.40475e+04 1.67927e+04 1.77622e+02 2.85984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30228e+04 -2.48134e+03 -1.48578e+05 6.06808e+02 -1.35052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49195e+04 -8.01326e+04 1.38695e+06 3.02357e+02 -1.64195e+02 Constr. rmsd 3.07233e-06 DD step 46454999 vol min/aver 0.372 load imb.: force 5.0% pme mesh/force 1.221 Step Time 46455000 92910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42424e+03 2.37636e+04 1.67857e+04 1.66308e+02 2.83409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30560e+04 -2.33206e+03 -1.48284e+05 5.83890e+02 -1.35114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51847e+04 -7.99296e+04 1.38663e+06 3.03817e+02 3.31200e+02 Constr. rmsd 3.24283e-06 DD step 46459999 vol min/aver 0.339 load imb.: force 7.4% pme mesh/force 1.213 Step Time 46460000 92920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52124e+03 2.35823e+04 1.69085e+04 1.72040e+02 2.80226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35471e+04 -1.89280e+03 -1.49522e+05 5.69983e+02 -1.36406e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49534e+04 -8.14524e+04 1.38703e+06 3.02544e+02 6.98533e+01 Constr. rmsd 3.25312e-06 DD step 46464999 vol min/aver 0.348 load imb.: force 9.2% pme mesh/force 1.168 Step Time 46465000 92930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37824e+03 2.39109e+04 1.69565e+04 1.78513e+02 2.88343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32919e+04 -2.31130e+03 -1.48343e+05 5.93557e+02 -1.35045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50876e+04 -7.99571e+04 1.38687e+06 3.03283e+02 -2.75727e+02 Constr. rmsd 3.13975e-06 DD step 46469999 vol min/aver 0.399 load imb.: force 7.2% pme mesh/force 1.213 Step Time 46470000 92940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23710e+03 2.43360e+04 1.69115e+04 1.48058e+02 2.86114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32541e+04 -3.12202e+03 -1.47486e+05 5.76947e+02 -1.34791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57411e+04 -7.90500e+04 1.38715e+06 3.06881e+02 -1.33904e+02 Constr. rmsd 3.23084e-06 DD step 46474999 vol min/aver 0.351 load imb.: force 5.4% pme mesh/force 1.241 Step Time 46475000 92950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39614e+03 2.42317e+04 1.69565e+04 1.80979e+02 2.76561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37427e+04 -2.29974e+03 -1.48764e+05 5.80926e+02 -1.35694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51770e+04 -8.05174e+04 1.38750e+06 3.03775e+02 -4.62440e+01 Constr. rmsd 3.20839e-06 DD step 46479999 vol min/aver 0.336 load imb.: force 8.2% pme mesh/force 1.249 Step Time 46480000 92960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36612e+03 2.45445e+04 1.69162e+04 1.44436e+02 2.79011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34428e+04 -1.90999e+03 -1.48929e+05 6.21871e+02 -1.34899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45846e+04 -8.03140e+04 1.38757e+06 3.00513e+02 2.28796e+02 Constr. rmsd 3.24279e-06 DD step 46484999 vol min/aver 0.330 load imb.: force 4.6% pme mesh/force 1.232 Step Time 46485000 92970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25172e+03 2.39487e+04 1.68710e+04 1.42751e+02 2.91442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35143e+04 -2.50757e+03 -1.47721e+05 5.81716e+02 -1.35032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48220e+04 -8.02104e+04 1.38751e+06 3.01821e+02 8.89860e+01 Constr. rmsd 3.13994e-06 DD step 46489999 vol min/aver 0.405 load imb.: force 5.8% pme mesh/force 1.180 Step Time 46490000 92980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31491e+03 2.37716e+04 1.69189e+04 1.71528e+02 2.82028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35348e+04 -1.80883e+03 -1.49840e+05 5.96367e+02 -1.36591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39660e+04 -8.26245e+04 1.38785e+06 2.97108e+02 -1.24083e+02 Constr. rmsd 3.11134e-06 DD step 46494999 vol min/aver 0.379 load imb.: force 8.5% pme mesh/force 1.177 Step Time 46495000 92990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24399e+03 2.38622e+04 1.69474e+04 1.71374e+02 2.81961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35255e+04 -2.64030e+03 -1.48376e+05 6.08857e+02 -1.35888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51086e+04 -8.07794e+04 1.38819e+06 3.03398e+02 8.45115e+01 Constr. rmsd 3.21226e-06 DD step 46499999 vol min/aver 0.377 load imb.: force 5.4% pme mesh/force 1.237 Step Time 46500000 93000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.10296e+03 2.36920e+04 1.67564e+04 1.82542e+02 2.77660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35267e+04 -2.26506e+03 -1.48602e+05 5.73364e+02 -1.36310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51763e+04 -8.11339e+04 1.38831e+06 3.03771e+02 3.55522e+02 Constr. rmsd 3.11852e-06 DD step 46504999 vol min/aver 0.338 load imb.: force 4.7% pme mesh/force 1.224 Step Time 46505000 93010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35434e+03 2.38397e+04 1.67812e+04 1.53758e+02 2.79888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35579e+04 -2.17137e+03 -1.48672e+05 5.76446e+02 -1.35897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52301e+04 -8.06672e+04 1.38837e+06 3.04067e+02 -4.07954e+02 Constr. rmsd 3.14000e-06 DD step 46509999 vol min/aver 0.327 load imb.: force 6.4% pme mesh/force 1.230 Step Time 46510000 93020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34009e+03 2.42670e+04 1.68892e+04 1.84870e+02 2.80350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36269e+04 -2.46216e+03 -1.48047e+05 5.86131e+02 -1.35066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54919e+04 -7.95738e+04 1.38881e+06 3.05508e+02 -1.15819e+02 Constr. rmsd 3.12582e-06 DD step 46514999 vol min/aver 0.344 load imb.: force 4.9% pme mesh/force 1.251 Step Time 46515000 93030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41489e+03 2.41831e+04 1.69070e+04 1.76991e+02 2.76431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38134e+04 -1.64753e+03 -1.48650e+05 6.19358e+02 -1.35045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55099e+04 -7.95353e+04 1.38869e+06 3.05607e+02 5.85620e+01 Constr. rmsd 3.14378e-06 DD step 46519999 vol min/aver 0.344 load imb.: force 5.4% pme mesh/force 1.244 Step Time 46520000 93040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36740e+03 2.39215e+04 1.69455e+04 1.66686e+02 2.79143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38377e+04 -2.05928e+03 -1.48050e+05 5.73718e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49753e+04 -8.02051e+04 1.38890e+06 3.02665e+02 2.00399e+02 Constr. rmsd 3.13445e-06 DD step 46524999 vol min/aver 0.318 load imb.: force 5.7% pme mesh/force 1.172 Step Time 46525000 93050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37129e+03 2.45339e+04 1.68963e+04 1.60273e+02 2.84214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35850e+04 -2.28813e+03 -1.48365e+05 5.73115e+02 -1.34861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51493e+04 -7.97122e+04 1.38927e+06 3.03622e+02 2.21478e+02 Constr. rmsd 3.15671e-06 DD step 46529999 vol min/aver 0.354 load imb.: force 6.0% pme mesh/force 1.205 Step Time 46530000 93060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46173e+03 2.42761e+04 1.67268e+04 1.45205e+02 2.78472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36430e+04 -1.91902e+03 -1.49207e+05 6.02421e+02 -1.35772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52960e+04 -8.04760e+04 1.38928e+06 3.04430e+02 -1.88299e+02 Constr. rmsd 3.21047e-06 DD step 46534999 vol min/aver 0.368 load imb.: force 4.7% pme mesh/force 1.217 Step Time 46535000 93070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36850e+03 2.40408e+04 1.69029e+04 1.39991e+02 2.72348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34684e+04 -2.04324e+03 -1.48299e+05 6.10046e+02 -1.35025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53458e+04 -7.96790e+04 1.38946e+06 3.04704e+02 -2.97592e+02 Constr. rmsd 3.20200e-06 DD step 46539999 vol min/aver 0.361 load imb.: force 6.1% pme mesh/force 1.204 Step Time 46540000 93080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37004e+03 2.39783e+04 1.68435e+04 1.67065e+02 2.75908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37266e+04 -1.78599e+03 -1.48580e+05 5.78368e+02 -1.35396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48365e+04 -8.05594e+04 1.38963e+06 3.01900e+02 -4.55734e+01 Constr. rmsd 3.14802e-06 DD step 46544999 vol min/aver 0.380 load imb.: force 5.5% pme mesh/force 1.183 Step Time 46545000 93090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21964e+03 2.38348e+04 1.67711e+04 2.18849e+02 2.94013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35228e+04 -2.05767e+03 -1.49511e+05 5.71103e+02 -1.36536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43696e+04 -8.21664e+04 1.38991e+06 2.99330e+02 5.86782e+02 Constr. rmsd 3.11377e-06 DD step 46549999 vol min/aver 0.342 load imb.: force 6.3% pme mesh/force 1.203 Step Time 46550000 93100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33461e+03 2.44514e+04 1.67150e+04 1.64581e+02 2.81936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35868e+04 -2.94576e+03 -1.47602e+05 5.59433e+02 -1.35090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51896e+04 -7.99006e+04 1.39002e+06 3.03844e+02 4.26406e+02 Constr. rmsd 3.13726e-06 DD step 46554999 vol min/aver 0.334 load imb.: force 5.4% pme mesh/force 1.233 Step Time 46555000 93110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35055e+03 2.34529e+04 1.67650e+04 2.05382e+02 2.85490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34900e+04 -2.82650e+03 -1.48322e+05 5.76289e+02 -1.36434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47881e+04 -8.16457e+04 1.39017e+06 3.01634e+02 -1.63335e+02 Constr. rmsd 3.19013e-06 DD step 46559999 vol min/aver 0.339 load imb.: force 6.6% pme mesh/force 1.234 Step Time 46560000 93120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28270e+03 2.42755e+04 1.69383e+04 1.18934e+02 2.77566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35065e+04 -1.98594e+03 -1.49115e+05 5.59639e+02 -1.35657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55126e+04 -8.01443e+04 1.39014e+06 3.05622e+02 1.65252e+02 Constr. rmsd 3.19589e-06 DD step 46564999 vol min/aver 0.337 load imb.: force 6.3% pme mesh/force 1.221 Step Time 46565000 93130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30145e+03 2.38723e+04 1.68481e+04 1.40019e+02 2.79339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34147e+04 -1.51849e+03 -1.49415e+05 5.89544e+02 -1.35803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44355e+04 -8.13675e+04 1.39034e+06 2.99693e+02 7.33580e+01 Constr. rmsd 3.10009e-06 DD step 46569999 vol min/aver 0.327 load imb.: force 4.8% pme mesh/force 1.245 Step Time 46570000 93140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48490e+03 2.42993e+04 1.70165e+04 1.61108e+02 2.80942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35779e+04 -1.93238e+03 -1.48991e+05 5.74858e+02 -1.35155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46782e+04 -8.04773e+04 1.39052e+06 3.01029e+02 -8.13054e+01 Constr. rmsd 3.24847e-06 DD step 46574999 vol min/aver 0.340 load imb.: force 7.3% pme mesh/force 1.213 Step Time 46575000 93150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35197e+03 2.40585e+04 1.67920e+04 1.94569e+02 2.81674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30861e+04 -2.41777e+03 -1.48585e+05 5.60287e+02 -1.35314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50069e+04 -8.03076e+04 1.39085e+06 3.02838e+02 -1.18429e+02 Constr. rmsd 3.20771e-06 DD step 46579999 vol min/aver 0.325 load imb.: force 8.8% pme mesh/force 1.191 Step Time 46580000 93160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23808e+03 2.43751e+04 1.67109e+04 1.70910e+02 2.88964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34091e+04 -2.38083e+03 -1.48928e+05 5.29476e+02 -1.35804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52540e+04 -8.05500e+04 1.39104e+06 3.04199e+02 9.15294e+02 Constr. rmsd 3.17740e-06 DD step 46584999 vol min/aver 0.372 load imb.: force 7.1% pme mesh/force 1.199 Step Time 46585000 93170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26608e+03 2.43989e+04 1.69389e+04 1.59145e+02 2.84443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35621e+04 -2.60277e+03 -1.48253e+05 6.04886e+02 -1.35206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51579e+04 -8.00477e+04 1.39106e+06 3.03670e+02 6.49698e+01 Constr. rmsd 3.25653e-06 DD step 46589999 vol min/aver 0.352 load imb.: force 6.4% pme mesh/force 1.188 Step Time 46590000 93180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38869e+03 2.40057e+04 1.67364e+04 1.67946e+02 2.69260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36357e+04 -2.54350e+03 -1.48692e+05 5.72215e+02 -1.36308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48228e+04 -8.14849e+04 1.39106e+06 3.01825e+02 -6.72713e+02 Constr. rmsd 3.05889e-06 DD step 46594999 vol min/aver 0.343 load imb.: force 5.8% pme mesh/force 1.177 Step Time 46595000 93190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33075e+03 2.42082e+04 1.69397e+04 2.17165e+02 2.81271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37609e+04 -2.62919e+03 -1.48094e+05 5.75546e+02 -1.35400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57621e+04 -7.96376e+04 1.39129e+06 3.06996e+02 -2.48113e+02 Constr. rmsd 3.14185e-06 DD step 46599999 vol min/aver 0.360 load imb.: force 5.1% pme mesh/force 1.224 Step Time 46600000 93200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38833e+03 2.36233e+04 1.69795e+04 1.71941e+02 2.90191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38028e+04 -2.08932e+03 -1.48547e+05 5.61622e+02 -1.35812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52327e+04 -8.05795e+04 1.39156e+06 3.04081e+02 6.12826e+02 Constr. rmsd 3.25086e-06 DD step 46604999 vol min/aver 0.315 load imb.: force 22.8% pme mesh/force 1.021 Step Time 46605000 93210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45250e+03 2.34834e+04 1.66616e+04 1.68966e+02 2.78475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36461e+04 -1.75084e+03 -1.49399e+05 5.64622e+02 -1.36680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56928e+04 -8.09876e+04 1.39136e+06 3.06615e+02 1.71004e+02 Constr. rmsd 3.14854e-06 DD step 46609999 vol min/aver 0.371 load imb.: force 9.3% pme mesh/force 1.202 Step Time 46610000 93220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41796e+03 2.39951e+04 1.70415e+04 1.85013e+02 3.00175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37967e+04 -2.30408e+03 -1.47787e+05 5.84018e+02 -1.34662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48897e+04 -7.97726e+04 1.39139e+06 3.02193e+02 2.88568e+02 Constr. rmsd 3.09090e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46614999 vol min/aver 0.308! load imb.: force 6.8% pme mesh/force 1.239 Step Time 46615000 93230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31687e+03 2.40111e+04 1.67932e+04 1.57412e+02 2.77291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34204e+04 -2.57616e+03 -1.49056e+05 5.35793e+02 -1.36465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46351e+04 -8.18297e+04 1.39198e+06 3.00791e+02 -2.82525e+02 Constr. rmsd 3.06205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46619999 vol min/aver 0.301! load imb.: force 13.1% pme mesh/force 1.178 Step Time 46620000 93240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38972e+03 2.41417e+04 1.68073e+04 1.64883e+02 2.71716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32339e+04 -1.89797e+03 -1.49332e+05 5.83350e+02 -1.35660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52759e+04 -8.03840e+04 1.39201e+06 3.04319e+02 -1.82630e+02 Constr. rmsd 3.27307e-06 DD step 46624999 vol min/aver 0.355 load imb.: force 8.6% pme mesh/force 1.194 Step Time 46625000 93250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49038e+03 2.41036e+04 1.67542e+04 1.60606e+02 2.76240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34030e+04 -2.71536e+03 -1.48846e+05 5.58264e+02 -1.36135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50069e+04 -8.11285e+04 1.39233e+06 3.02839e+02 -3.18167e+02 Constr. rmsd 3.09642e-06 DD step 46629999 vol min/aver 0.339 load imb.: force 5.6% pme mesh/force 1.213 Step Time 46630000 93260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50482e+03 2.39611e+04 1.68591e+04 1.53600e+02 2.88694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33070e+04 -2.08706e+03 -1.48774e+05 5.70268e+02 -1.35232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58794e+04 -7.93526e+04 1.39249e+06 3.07642e+02 -2.09743e+02 Constr. rmsd 3.19487e-06 DD step 46634999 vol min/aver 0.321 load imb.: force 4.3% pme mesh/force 1.212 Step Time 46635000 93270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52006e+03 2.42164e+04 1.67535e+04 1.84883e+02 2.84250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34522e+04 -1.53893e+03 -1.49404e+05 5.58938e+02 -1.35319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47336e+04 -8.05856e+04 1.39246e+06 3.01334e+02 5.94745e+01 Constr. rmsd 3.19424e-06 DD step 46639999 vol min/aver 0.367 load imb.: force 4.8% pme mesh/force 1.224 Step Time 46640000 93280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18757e+03 2.40408e+04 1.68298e+04 1.45649e+02 2.85284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33796e+04 -2.13053e+03 -1.48783e+05 5.97527e+02 -1.35639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54899e+04 -8.01491e+04 1.39250e+06 3.05498e+02 -4.11540e-01 Constr. rmsd 3.27073e-06 DD step 46644999 vol min/aver 0.332 load imb.: force 5.5% pme mesh/force 1.235 Step Time 46645000 93290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32352e+03 2.41662e+04 1.67797e+04 1.89235e+02 2.80252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34250e+04 -1.72951e+03 -1.49270e+05 5.92339e+02 -1.35571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47854e+04 -8.07856e+04 1.39274e+06 3.01619e+02 -3.24646e+02 Constr. rmsd 3.14967e-06 DD step 46649999 vol min/aver 0.337 load imb.: force 13.1% pme mesh/force 1.229 Step Time 46650000 93300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39891e+03 2.40420e+04 1.66971e+04 1.44995e+02 2.73252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34667e+04 -2.38643e+03 -1.48725e+05 5.76134e+02 -1.35987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44533e+04 -8.15335e+04 1.39303e+06 2.99791e+02 -3.88069e+02 Constr. rmsd 3.19863e-06 DD step 46654999 vol min/aver 0.350 load imb.: force 18.1% pme mesh/force 1.048 Step Time 46655000 93310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44249e+03 2.38867e+04 1.68618e+04 1.79650e+02 2.80358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35206e+04 -2.36209e+03 -1.48029e+05 5.81875e+02 -1.35155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55063e+04 -7.96489e+04 1.39305e+06 3.05588e+02 6.02119e+02 Constr. rmsd 3.19274e-06 DD step 46659999 vol min/aver 0.389 load imb.: force 7.3% pme mesh/force 1.191 Step Time 46660000 93320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37430e+03 2.43752e+04 1.68380e+04 1.54818e+02 2.81594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34800e+04 -1.95846e+03 -1.48814e+05 5.52630e+02 -1.35142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49187e+04 -8.02231e+04 1.39331e+06 3.02353e+02 -7.98122e+01 Constr. rmsd 3.14746e-06 DD step 46664999 vol min/aver 0.420 load imb.: force 8.4% pme mesh/force 1.182 Step Time 46665000 93330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45895e+03 2.38673e+04 1.67795e+04 1.84648e+02 2.78166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40009e+04 -1.33962e+03 -1.49037e+05 5.79296e+02 -1.35726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51022e+04 -8.06242e+04 1.39343e+06 3.03363e+02 3.45503e+02 Constr. rmsd 3.33798e-06 DD step 46669999 vol min/aver 0.421 load imb.: force 7.9% pme mesh/force 1.205 Step Time 46670000 93340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47279e+03 2.43120e+04 1.67064e+04 1.77164e+02 2.82546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40255e+04 -2.53898e+03 -1.47687e+05 5.89003e+02 -1.35168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59345e+04 -7.92340e+04 1.39350e+06 3.07945e+02 3.49647e+01 Constr. rmsd 3.20797e-06 DD step 46674999 vol min/aver 0.341 load imb.: force 6.0% pme mesh/force 1.210 Step Time 46675000 93350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56751e+03 2.39056e+04 1.67417e+04 1.78402e+02 2.76148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37234e+04 -2.32277e+03 -1.49276e+05 5.90840e+02 -1.36577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52964e+04 -8.12806e+04 1.39371e+06 3.04432e+02 -6.81833e+02 Constr. rmsd 3.25994e-06 DD step 46679999 vol min/aver 0.388 load imb.: force 4.4% pme mesh/force 1.192 Step Time 46680000 93360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41891e+03 2.41224e+04 1.67990e+04 1.68558e+02 2.76289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39604e+04 -2.15337e+03 -1.48556e+05 5.47281e+02 -1.35851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53090e+04 -8.05419e+04 1.39384e+06 3.04502e+02 1.02611e+02 Constr. rmsd 3.20820e-06 DD step 46684999 vol min/aver 0.400 load imb.: force 6.0% pme mesh/force 1.200 Step Time 46685000 93370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57914e+03 2.37029e+04 1.69298e+04 2.12224e+02 2.79525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38734e+04 -2.89731e+03 -1.47583e+05 5.52086e+02 -1.35582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51116e+04 -8.04707e+04 1.39389e+06 3.03415e+02 -4.01761e+02 Constr. rmsd 3.15083e-06 DD step 46689999 vol min/aver 0.357 load imb.: force 7.3% pme mesh/force 1.178 Step Time 46690000 93380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41186e+03 2.40026e+04 1.69378e+04 1.72049e+02 2.86503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38153e+04 -2.78396e+03 -1.47964e+05 6.07593e+02 -1.35567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50938e+04 -8.04729e+04 1.39444e+06 3.03317e+02 5.09260e+02 Constr. rmsd 3.26808e-06 DD step 46694999 vol min/aver 0.319 load imb.: force 9.8% pme mesh/force 1.174 Step Time 46695000 93390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19090e+03 2.38511e+04 1.69368e+04 1.73842e+02 2.84522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38192e+04 -2.56086e+03 -1.48035e+05 5.62439e+02 -1.35855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48211e+04 -8.10339e+04 1.39437e+06 3.01815e+02 3.84182e+01 Constr. rmsd 3.17947e-06 DD step 46699999 vol min/aver 0.328 load imb.: force 5.7% pme mesh/force 1.217 Step Time 46700000 93400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46522e+03 2.36977e+04 1.66844e+04 1.65054e+02 2.75585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31920e+04 -2.56883e+03 -1.48125e+05 5.84092e+02 -1.35534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47624e+04 -8.07711e+04 1.39455e+06 3.01492e+02 -5.61460e+02 Constr. rmsd 3.17894e-06 DD step 46704999 vol min/aver 0.334 load imb.: force 6.6% pme mesh/force 1.174 Step Time 46705000 93410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31934e+03 2.39053e+04 1.70394e+04 1.72460e+02 2.82835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36120e+04 -2.05705e+03 -1.48573e+05 5.42901e+02 -1.35434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48706e+04 -8.05638e+04 1.39451e+06 3.02088e+02 1.32279e+02 Constr. rmsd 3.22239e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46709999 vol min/aver 0.320! load imb.: force 5.4% pme mesh/force 1.192 Step Time 46710000 93420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30610e+03 2.38415e+04 1.68095e+04 1.65654e+02 2.91492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32889e+04 -1.86595e+03 -1.49157e+05 6.05320e+02 -1.35669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42464e+04 -8.14226e+04 1.39477e+06 2.98652e+02 6.01746e+02 Constr. rmsd 3.19101e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46714999 vol min/aver 0.406! load imb.: force 6.7% pme mesh/force 1.182 Step Time 46715000 93430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40987e+03 2.38994e+04 1.67344e+04 1.74622e+02 2.92528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31786e+04 -2.46898e+03 -1.48495e+05 5.93749e+02 -1.35405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49477e+04 -8.04576e+04 1.39487e+06 3.02513e+02 -7.44423e+01 Constr. rmsd 3.18647e-06 DD step 46719999 vol min/aver 0.298 load imb.: force 8.2% pme mesh/force 1.196 Step Time 46720000 93440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43171e+03 2.41650e+04 1.67662e+04 1.54694e+02 2.74008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35319e+04 -2.29875e+03 -1.49610e+05 5.82308e+02 -1.36601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51608e+04 -8.14398e+04 1.39510e+06 3.03686e+02 1.70232e+02 Constr. rmsd 3.19244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46724999 vol min/aver 0.306! load imb.: force 6.5% pme mesh/force 1.210 Step Time 46725000 93450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65302e+03 2.41702e+04 1.66609e+04 1.88917e+02 2.74849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35823e+04 -2.73125e+03 -1.47811e+05 5.58293e+02 -1.35144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51992e+04 -7.99453e+04 1.39525e+06 3.03897e+02 -3.70657e+02 Constr. rmsd 3.26650e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46729999 vol min/aver 0.301! load imb.: force 6.7% pme mesh/force 1.237 Step Time 46730000 93460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42845e+03 2.47103e+04 1.67712e+04 1.75664e+02 2.81725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37364e+04 -1.82644e+03 -1.48722e+05 6.18115e+02 -1.34764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54727e+04 -7.92913e+04 1.39543e+06 3.05403e+02 1.79848e+01 Constr. rmsd 3.06058e-06 DD step 46734999 vol min/aver 0.380 load imb.: force 4.2% pme mesh/force 1.237 Step Time 46735000 93470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41972e+03 2.38770e+04 1.66281e+04 1.80479e+02 2.71258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34695e+04 -2.18706e+03 -1.49096e+05 5.45622e+02 -1.36389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48520e+04 -8.15368e+04 1.39544e+06 3.01986e+02 -5.19290e+02 Constr. rmsd 3.22311e-06 DD step 46739999 vol min/aver 0.335 load imb.: force 4.5% pme mesh/force 1.232 Step Time 46740000 93480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16114e+03 2.38400e+04 1.67652e+04 1.79197e+02 2.80228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33112e+04 -1.77577e+03 -1.48738e+05 5.61915e+02 -1.35515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39824e+04 -8.15328e+04 1.39555e+06 2.97198e+02 1.30304e+02 Constr. rmsd 3.06698e-06 DD step 46744999 vol min/aver 0.407 load imb.: force 9.2% pme mesh/force 1.194 Step Time 46745000 93490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29439e+03 2.39324e+04 1.68251e+04 1.83283e+02 2.87211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37439e+04 -2.16253e+03 -1.49058e+05 5.08999e+02 -1.36349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45688e+04 -8.17799e+04 1.39581e+06 3.00426e+02 2.12866e+02 Constr. rmsd 2.99507e-06 DD step 46749999 vol min/aver 0.326 load imb.: force 6.6% pme mesh/force 1.213 Step Time 46750000 93500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48587e+03 2.40924e+04 1.66879e+04 1.94071e+02 2.75728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33333e+04 -2.05173e+03 -1.48965e+05 5.49679e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47060e+04 -8.08773e+04 1.39592e+06 3.01182e+02 9.29853e+01 Constr. rmsd 3.19085e-06 DD step 46754999 vol min/aver 0.329 load imb.: force 7.5% pme mesh/force 1.202 Step Time 46755000 93510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34008e+03 2.38088e+04 1.67861e+04 2.01709e+02 2.79178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35561e+04 -2.58672e+03 -1.48244e+05 6.03759e+02 -1.35855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44967e+04 -8.13580e+04 1.39612e+06 3.00030e+02 -3.76953e+02 Constr. rmsd 3.43890e-06 DD step 46759999 vol min/aver 0.341 load imb.: force 7.9% pme mesh/force 1.214 Step Time 46760000 93520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28836e+03 2.36715e+04 1.67627e+04 2.05946e+02 2.91416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34101e+04 -2.44494e+03 -1.48496e+05 5.79605e+02 -1.35929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48209e+04 -8.11080e+04 1.39610e+06 3.01815e+02 -1.34764e+02 Constr. rmsd 3.18388e-06 DD step 46764999 vol min/aver 0.344 load imb.: force 6.4% pme mesh/force 1.232 Step Time 46765000 93530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38457e+03 2.43545e+04 1.69761e+04 1.72025e+02 2.86193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36837e+04 -1.79664e+03 -1.48522e+05 5.88927e+02 -1.34665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50054e+04 -7.96592e+04 1.39635e+06 3.02830e+02 2.05198e+02 Constr. rmsd 3.25329e-06 DD step 46769999 vol min/aver 0.343 load imb.: force 6.4% pme mesh/force 1.187 Step Time 46770000 93540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35056e+03 2.38329e+04 1.68007e+04 1.91681e+02 2.84920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37808e+04 -2.41582e+03 -1.48186e+05 5.88431e+02 -1.35769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49486e+04 -8.08201e+04 1.39650e+06 3.02518e+02 -9.52839e+00 Constr. rmsd 3.20678e-06 DD step 46774999 vol min/aver 0.343 load imb.: force 5.6% pme mesh/force 1.193 Step Time 46775000 93550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26363e+03 2.43231e+04 1.69687e+04 1.68576e+02 2.77073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37493e+04 -2.50349e+03 -1.47709e+05 5.60781e+02 -1.34906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48900e+04 -8.00159e+04 1.39664e+06 3.02195e+02 -6.48283e+01 Constr. rmsd 3.19592e-06 DD step 46779999 vol min/aver 0.328 load imb.: force 5.8% pme mesh/force 1.252 Step Time 46780000 93560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38877e+03 2.41422e+04 1.67727e+04 1.92590e+02 2.73212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33972e+04 -1.47763e+03 -1.49506e+05 6.07466e+02 -1.35545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46927e+04 -8.08518e+04 1.39687e+06 3.01109e+02 -1.92844e+02 Constr. rmsd 3.23351e-06 DD step 46784999 vol min/aver 0.316 load imb.: force 8.6% pme mesh/force 1.193 Step Time 46785000 93570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34299e+03 2.38554e+04 1.68198e+04 1.81558e+02 2.81804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32775e+04 -2.11358e+03 -1.48570e+05 5.95138e+02 -1.35348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44358e+04 -8.09120e+04 1.39707e+06 2.99694e+02 -5.26121e+02 Constr. rmsd 3.06971e-06 DD step 46789999 vol min/aver 0.338 load imb.: force 7.4% pme mesh/force 1.216 Step Time 46790000 93580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52917e+03 2.40454e+04 1.67542e+04 1.84510e+02 2.87622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33714e+04 -1.38920e+03 -1.48965e+05 6.04778e+02 -1.34731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51900e+04 -7.95413e+04 1.39724e+06 3.03847e+02 1.68268e+02 Constr. rmsd 3.18804e-06 DD step 46794999 vol min/aver 0.312 load imb.: force 7.2% pme mesh/force 1.220 Step Time 46795000 93590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61139e+03 2.41418e+04 1.69147e+04 2.02686e+02 2.85337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36729e+04 -2.25333e+03 -1.47731e+05 5.94951e+02 -1.34338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57506e+04 -7.85876e+04 1.39749e+06 3.06933e+02 -1.11748e+02 Constr. rmsd 3.19562e-06 DD step 46799999 vol min/aver 0.327 load imb.: force 4.2% pme mesh/force 1.226 Step Time 46800000 93600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45494e+03 2.38195e+04 1.67567e+04 1.65398e+02 2.81034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33704e+04 -2.20443e+03 -1.48969e+05 5.90099e+02 -1.35946e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46509e+04 -8.12955e+04 1.39767e+06 3.00879e+02 3.37892e+02 Constr. rmsd 3.13559e-06 DD step 46804999 vol min/aver 0.337 load imb.: force 6.0% pme mesh/force 1.240 Step Time 46805000 93610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44163e+03 2.39515e+04 1.67825e+04 1.69376e+02 2.85330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32579e+04 -1.49528e+03 -1.49460e+05 5.69687e+02 -1.35445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48871e+04 -8.05582e+04 1.39802e+06 3.02179e+02 6.06570e+02 Constr. rmsd 3.24757e-06 DD step 46809999 vol min/aver 0.388 load imb.: force 5.5% pme mesh/force 1.231 Step Time 46810000 93620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27460e+03 2.39384e+04 1.66567e+04 2.17894e+02 2.85947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32611e+04 -2.08949e+03 -1.48699e+05 5.70175e+02 -1.35532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51941e+04 -8.03382e+04 1.39789e+06 3.03869e+02 1.70563e+02 Constr. rmsd 3.32629e-06 DD step 46814999 vol min/aver 0.342 load imb.: force 6.5% pme mesh/force 1.242 Step Time 46815000 93630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30730e+03 2.41668e+04 1.68899e+04 1.65427e+02 2.79856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35174e+04 -2.15273e+03 -1.48776e+05 5.67902e+02 -1.35551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52381e+04 -8.03124e+04 1.39815e+06 3.04111e+02 -1.09338e+02 Constr. rmsd 3.14178e-06 DD step 46819999 vol min/aver 0.350 load imb.: force 6.3% pme mesh/force 1.230 Step Time 46820000 93640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27031e+03 2.42451e+04 1.69652e+04 1.45681e+02 2.76242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35529e+04 -1.94461e+03 -1.48365e+05 5.78551e+02 -1.34895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54797e+04 -7.94155e+04 1.39817e+06 3.05441e+02 2.56106e+01 Constr. rmsd 3.03643e-06 DD step 46824999 vol min/aver 0.361 load imb.: force 6.0% pme mesh/force 1.246 Step Time 46825000 93650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35046e+03 2.44618e+04 1.69563e+04 1.69346e+02 2.70667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36517e+04 -2.24583e+03 -1.48119e+05 5.24936e+02 -1.34847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53435e+04 -7.95031e+04 1.39820e+06 3.04692e+02 -5.24114e+02 Constr. rmsd 3.15950e-06 DD step 46829999 vol min/aver 0.366 load imb.: force 6.0% pme mesh/force 1.229 Step Time 46830000 93660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48419e+03 2.40067e+04 1.69039e+04 1.88942e+02 2.89162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35620e+04 -1.89620e+03 -1.48546e+05 5.90260e+02 -1.34938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50252e+04 -7.99132e+04 1.39851e+06 3.02939e+02 1.72885e+02 Constr. rmsd 3.11250e-06 DD step 46834999 vol min/aver 0.335 load imb.: force 8.9% pme mesh/force 1.227 Step Time 46835000 93670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45688e+03 2.40030e+04 1.69974e+04 1.84398e+02 2.87450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33886e+04 -2.16979e+03 -1.48763e+05 5.81024e+02 -1.35225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61253e+04 -7.90992e+04 1.39859e+06 3.08996e+02 6.00780e+01 Constr. rmsd 3.29375e-06 DD step 46839999 vol min/aver 0.328 load imb.: force 4.8% pme mesh/force 1.241 Step Time 46840000 93680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56486e+03 2.37970e+04 1.68249e+04 1.73050e+02 2.82362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31659e+04 -1.62351e+03 -1.49726e+05 6.17993e+02 -1.35714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.36446e+04 -8.20697e+04 1.39870e+06 2.95338e+02 2.07741e+02 Constr. rmsd 3.23812e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46844999 vol min/aver 0.362! load imb.: force 5.3% pme mesh/force 1.243 Step Time 46845000 93690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42835e+03 2.42181e+04 1.67274e+04 1.66468e+02 2.83121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33757e+04 -2.71223e+03 -1.47320e+05 6.29192e+02 -1.34407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54163e+04 -7.89905e+04 1.39872e+06 3.05092e+02 -2.28575e+02 Constr. rmsd 3.28284e-06 DD step 46849999 vol min/aver 0.334 load imb.: force 7.5% pme mesh/force 1.230 Step Time 46850000 93700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13056e+03 2.36967e+04 1.69785e+04 1.44563e+02 2.73394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35812e+04 -2.11993e+03 -1.48809e+05 5.83881e+02 -1.36242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49229e+04 -8.13189e+04 1.39904e+06 3.02376e+02 3.48434e+02 Constr. rmsd 3.25469e-06 DD step 46854999 vol min/aver 0.331 load imb.: force 13.2% pme mesh/force 1.167 Step Time 46855000 93710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42509e+03 2.42204e+04 1.68416e+04 1.71154e+02 2.73016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35516e+04 -1.34943e+03 -1.49275e+05 5.64441e+02 -1.35223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49180e+04 -8.03052e+04 1.39919e+06 3.02349e+02 -2.97988e+02 Constr. rmsd 3.23571e-06 DD step 46859999 vol min/aver 0.334 load imb.: force 6.2% pme mesh/force 1.223 Step Time 46860000 93720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44128e+03 2.39674e+04 1.68578e+04 1.48247e+02 2.85844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30163e+04 -2.10024e+03 -1.49356e+05 5.55797e+02 -1.35643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50333e+04 -8.06097e+04 1.39960e+06 3.02984e+02 6.65703e+01 Constr. rmsd 3.14833e-06 DD step 46864999 vol min/aver 0.331 load imb.: force 5.1% pme mesh/force 1.235 Step Time 46865000 93730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35298e+03 2.39380e+04 1.66150e+04 1.94117e+02 2.87979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31141e+04 -2.29031e+03 -1.47921e+05 5.61422e+02 -1.34784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55748e+04 -7.92090e+04 1.39934e+06 3.05965e+02 -4.60750e+01 Constr. rmsd 3.17842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46869999 vol min/aver 0.313! load imb.: force 5.4% pme mesh/force 1.236 Step Time 46870000 93740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39082e+03 2.44857e+04 1.67711e+04 2.03386e+02 2.84624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30715e+04 -2.09382e+03 -1.48088e+05 5.83636e+02 -1.33972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49226e+04 -7.90499e+04 1.39928e+06 3.02374e+02 -5.26631e+02 Constr. rmsd 3.04710e-06 DD step 46874999 vol min/aver 0.334 load imb.: force 6.8% pme mesh/force 1.208 Step Time 46875000 93750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45150e+03 2.38330e+04 1.67698e+04 1.92220e+02 2.79901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32351e+04 -2.82090e+03 -1.48110e+05 5.56190e+02 -1.35564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48887e+04 -8.06754e+04 1.39979e+06 3.02188e+02 -3.43513e+02 Constr. rmsd 3.05278e-06 DD step 46879999 vol min/aver 0.324 load imb.: force 5.0% pme mesh/force 1.211 Step Time 46880000 93760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37976e+03 2.38812e+04 1.67506e+04 1.63805e+02 2.83057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33925e+04 -1.88520e+03 -1.49436e+05 5.58057e+02 -1.36150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53471e+04 -8.08025e+04 1.39997e+06 3.04711e+02 3.64136e+01 Constr. rmsd 3.17776e-06 DD step 46884999 vol min/aver 0.322 load imb.: force 6.5% pme mesh/force 1.226 Step Time 46885000 93770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50416e+03 2.44546e+04 1.68618e+04 1.70256e+02 2.86871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36183e+04 -1.86691e+03 -1.48663e+05 5.95643e+02 -1.34694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58997e+04 -7.87938e+04 1.40024e+06 3.07754e+02 3.86936e+02 Constr. rmsd 3.23740e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46889999 vol min/aver 0.320! load imb.: force 7.5% pme mesh/force 1.232 Step Time 46890000 93780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45051e+03 2.41317e+04 1.67916e+04 2.10719e+02 2.94193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33778e+04 -2.69467e+03 -1.48677e+05 6.18294e+02 -1.35605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54237e+04 -8.01814e+04 1.40062e+06 3.05133e+02 3.79466e+02 Constr. rmsd 3.18293e-06 DD step 46894999 vol min/aver 0.305 load imb.: force 25.6% pme mesh/force 1.123 Step Time 46895000 93790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49462e+03 2.40806e+04 1.67560e+04 1.64528e+02 2.82208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31168e+04 -2.48739e+03 -1.48886e+05 5.95026e+02 -1.35577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51742e+04 -8.04027e+04 1.40055e+06 3.03760e+02 -1.68231e+02 Constr. rmsd 3.11178e-06 DD step 46899999 vol min/aver 0.324 load imb.: force 7.6% pme mesh/force 1.230 Step Time 46900000 93800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33401e+03 2.39375e+04 1.68297e+04 2.01401e+02 2.79342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32678e+04 -1.79013e+03 -1.49348e+05 6.26459e+02 -1.35683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47421e+04 -8.09411e+04 1.40058e+06 3.01380e+02 1.01524e+02 Constr. rmsd 3.15414e-06 DD step 46904999 vol min/aver 0.319 load imb.: force 5.5% pme mesh/force 1.245 Step Time 46905000 93810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28011e+03 2.42978e+04 1.67418e+04 1.67790e+02 2.83264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31845e+04 -2.24475e+03 -1.49480e+05 5.70947e+02 -1.36018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44299e+04 -8.15885e+04 1.40089e+06 2.99662e+02 2.27681e+02 Constr. rmsd 3.04923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46909999 vol min/aver 0.301! load imb.: force 5.2% pme mesh/force 1.240 Step Time 46910000 93820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48440e+03 2.38038e+04 1.69604e+04 1.50545e+02 2.79162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36147e+04 -1.95108e+03 -1.48820e+05 5.69801e+02 -1.35626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52698e+04 -8.03557e+04 1.40092e+06 3.04286e+02 1.49731e+02 Constr. rmsd 3.24544e-06 DD step 46914999 vol min/aver 0.365 load imb.: force 6.4% pme mesh/force 1.181 Step Time 46915000 93830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37032e+03 2.38116e+04 1.66551e+04 1.63465e+02 2.82206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36441e+04 -2.37708e+03 -1.48340e+05 5.51334e+02 -1.35987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48677e+04 -8.11197e+04 1.40114e+06 3.02072e+02 -1.44361e+02 Constr. rmsd 3.22501e-06 DD step 46919999 vol min/aver 0.346 load imb.: force 10.4% pme mesh/force 1.218 Step Time 46920000 93840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47488e+03 2.37750e+04 1.67741e+04 1.41512e+02 2.77230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37876e+04 -2.54662e+03 -1.48024e+05 5.35440e+02 -1.35885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53675e+04 -8.05171e+04 1.40149e+06 3.04823e+02 1.18095e+02 Constr. rmsd 3.34417e-06 DD step 46924999 vol min/aver 0.332 load imb.: force 8.3% pme mesh/force 1.244 Step Time 46925000 93850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25265e+03 2.39489e+04 1.69014e+04 1.72319e+02 2.84161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32897e+04 -2.34075e+03 -1.49194e+05 5.47955e+02 -1.36160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52474e+04 -8.09126e+04 1.40158e+06 3.04163e+02 3.56017e+01 Constr. rmsd 3.23421e-06 DD step 46929999 vol min/aver 0.309 load imb.: force 7.2% pme mesh/force 1.197 Step Time 46930000 93860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29928e+03 2.39964e+04 1.67156e+04 1.65254e+02 2.90214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34401e+04 -2.71645e+03 -1.47559e+05 5.73685e+02 -1.35063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47461e+04 -8.03168e+04 1.40144e+06 3.01403e+02 -3.16420e+02 Constr. rmsd 3.12616e-06 DD step 46934999 vol min/aver 0.309 load imb.: force 5.5% pme mesh/force 1.256 Step Time 46935000 93870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37049e+03 2.38802e+04 1.67979e+04 1.78376e+02 2.80193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32850e+04 -1.80104e+03 -1.49109e+05 5.80732e+02 -1.35585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54763e+04 -8.01092e+04 1.40182e+06 3.05423e+02 9.95482e+01 Constr. rmsd 3.14496e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46939999 vol min/aver 0.293! load imb.: force 7.2% pme mesh/force 1.186 Step Time 46940000 93880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31274e+03 2.39851e+04 1.67867e+04 1.66163e+02 2.79693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33484e+04 -2.05730e+03 -1.48700e+05 5.62457e+02 -1.35495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55073e+04 -7.99879e+04 1.40177e+06 3.05593e+02 1.03155e+02 Constr. rmsd 3.03905e-06 DD step 46944999 vol min/aver 0.325 load imb.: force 6.0% pme mesh/force 1.241 Step Time 46945000 93890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29955e+03 2.38052e+04 1.69414e+04 1.92173e+02 2.85106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29588e+04 -1.82257e+03 -1.49399e+05 6.37063e+02 -1.35454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50174e+04 -8.04363e+04 1.40192e+06 3.02896e+02 2.92671e+02 Constr. rmsd 3.16141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46949999 vol min/aver 0.303! load imb.: force 7.9% pme mesh/force 1.105 Step Time 46950000 93900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49621e+03 2.43134e+04 1.67665e+04 1.90187e+02 2.76570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30782e+04 -2.62910e+03 -1.47666e+05 5.70679e+02 -1.34270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47370e+04 -7.95330e+04 1.40226e+06 3.01353e+02 -2.36486e+02 Constr. rmsd 3.20249e-06 DD step 46954999 vol min/aver 0.315 load imb.: force 5.6% pme mesh/force 1.181 Step Time 46955000 93910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39312e+03 2.39701e+04 1.68401e+04 1.88176e+02 2.83427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30308e+04 -2.57746e+03 -1.48609e+05 5.82582e+02 -1.35409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50182e+04 -8.03906e+04 1.40247e+06 3.02901e+02 -2.19965e+02 Constr. rmsd 3.32150e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46959999 vol min/aver 0.294! load imb.: force 9.1% pme mesh/force 1.161 Step Time 46960000 93920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48557e+03 2.38315e+04 1.68262e+04 1.60751e+02 2.88899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30213e+04 -2.44385e+03 -1.48048e+05 5.75974e+02 -1.34744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51154e+04 -7.96289e+04 1.40232e+06 3.03436e+02 1.54983e+02 Constr. rmsd 3.15523e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46964999 vol min/aver 0.322! load imb.: force 7.6% pme mesh/force 1.250 Step Time 46965000 93930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26378e+03 2.40564e+04 1.67161e+04 1.69218e+02 2.81341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31356e+04 -3.15209e+03 -1.47869e+05 5.97849e+02 -1.35540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52521e+04 -8.02874e+04 1.40270e+06 3.04189e+02 -3.70515e+02 Constr. rmsd 3.07326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46969999 vol min/aver 0.319! load imb.: force 7.2% pme mesh/force 1.179 Step Time 46970000 93940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35065e+03 2.36560e+04 1.67280e+04 2.06230e+02 2.72697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30459e+04 -2.01049e+03 -1.49774e+05 5.61907e+02 -1.36601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47534e+04 -8.18472e+04 1.40291e+06 3.01443e+02 7.85897e+01 Constr. rmsd 3.09852e-06 DD step 46974999 vol min/aver 0.313 load imb.: force 7.3% pme mesh/force 1.183 Step Time 46975000 93950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44883e+03 2.39315e+04 1.66250e+04 1.54373e+02 2.76484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30884e+04 -1.74593e+03 -1.49809e+05 5.60068e+02 -1.36159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59359e+04 -8.02230e+04 1.40294e+06 3.07953e+02 -1.72316e+02 Constr. rmsd 3.12249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46979999 vol min/aver 0.300! load imb.: force 5.5% pme mesh/force 1.215 Step Time 46980000 93960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47608e+03 2.36918e+04 1.66816e+04 1.58076e+02 2.75562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33324e+04 -2.00129e+03 -1.48967e+05 5.70667e+02 -1.35967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50586e+04 -8.09082e+04 1.40294e+06 3.03123e+02 1.12951e+02 Constr. rmsd 3.17943e-06 DD step 46984999 vol min/aver 0.304 load imb.: force 6.9% pme mesh/force 1.206 Step Time 46985000 93970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56113e+03 2.40914e+04 1.68608e+04 1.82340e+02 2.75944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31548e+04 -1.75597e+03 -1.49481e+05 5.96324e+02 -1.35341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47356e+04 -8.06052e+04 1.40323e+06 3.01345e+02 -1.91428e+02 Constr. rmsd 3.14914e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 46989999 vol min/aver 0.294! load imb.: force 6.2% pme mesh/force 1.191 Step Time 46990000 93980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35954e+03 2.42506e+04 1.66878e+04 1.90342e+02 2.75984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32532e+04 -2.55207e+03 -1.48559e+05 5.58541e+02 -1.35558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42407e+04 -8.13169e+04 1.40346e+06 2.98620e+02 -4.65586e+02 Constr. rmsd 3.03434e-06 DD step 46994999 vol min/aver 0.307 load imb.: force 5.3% pme mesh/force 1.209 Step Time 46995000 93990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49857e+03 2.36542e+04 1.67617e+04 1.61373e+02 2.79379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30705e+04 -2.20234e+03 -1.49575e+05 5.58778e+02 -1.36420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43695e+04 -8.20504e+04 1.40376e+06 2.99329e+02 3.15372e+01 Constr. rmsd 3.21733e-06 DD step 46999999 vol min/aver 0.322 load imb.: force 6.6% pme mesh/force 1.202 Step Time 47000000 94000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43255e+03 2.34328e+04 1.65746e+04 1.49359e+02 2.81189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31896e+04 -2.59743e+03 -1.49926e+05 5.27105e+02 -1.37785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46715e+04 -8.31135e+04 1.40378e+06 3.00992e+02 -5.81163e+01 Constr. rmsd 3.18814e-06 DD step 47004999 vol min/aver 0.330 load imb.: force 23.0% pme mesh/force 1.173 Step Time 47005000 94010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43913e+03 2.40089e+04 1.67874e+04 1.60192e+02 2.84286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32295e+04 -2.52805e+03 -1.48492e+05 5.89196e+02 -1.35421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48999e+04 -8.05215e+04 1.40374e+06 3.02249e+02 -3.59229e+01 Constr. rmsd 3.21249e-06 DD step 47009999 vol min/aver 0.321 load imb.: force 6.1% pme mesh/force 1.204 Step Time 47010000 94020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32408e+03 2.42685e+04 1.68076e+04 1.91637e+02 2.84742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34316e+04 -2.66523e+03 -1.47161e+05 5.73521e+02 -1.34245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46894e+04 -7.95556e+04 1.40397e+06 3.01090e+02 2.59296e+02 Constr. rmsd 3.14867e-06 DD step 47014999 vol min/aver 0.314 load imb.: force 6.0% pme mesh/force 1.210 Step Time 47015000 94030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36490e+03 2.40576e+04 1.68630e+04 1.87197e+02 2.84894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27656e+04 -1.91797e+03 -1.48270e+05 5.86066e+02 -1.34046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57862e+04 -7.82594e+04 1.40418e+06 3.07129e+02 9.75306e+01 Constr. rmsd 3.16822e-06 DD step 47019999 vol min/aver 0.320 load imb.: force 6.1% pme mesh/force 1.169 Step Time 47020000 94040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44898e+03 2.33953e+04 1.66799e+04 2.00726e+02 2.87910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28757e+04 -1.97345e+03 -1.49506e+05 5.65814e+02 -1.36185e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45948e+04 -8.15905e+04 1.40424e+06 3.00570e+02 -1.68836e+02 Constr. rmsd 3.14717e-06 DD step 47024999 vol min/aver 0.331 load imb.: force 6.9% pme mesh/force 1.186 Step Time 47025000 94050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44099e+03 2.42620e+04 1.68516e+04 1.92839e+02 2.80562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29399e+04 -2.64633e+03 -1.48744e+05 5.73409e+02 -1.35203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50205e+04 -8.01829e+04 1.40462e+06 3.02914e+02 -5.04209e+02 Constr. rmsd 3.09635e-06 DD step 47029999 vol min/aver 0.330 load imb.: force 6.4% pme mesh/force 1.183 Step Time 47030000 94060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32396e+03 2.36758e+04 1.69330e+04 1.74010e+02 2.84477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33066e+04 -2.58899e+03 -1.48134e+05 5.89610e+02 -1.35488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56853e+04 -7.98030e+04 1.40457e+06 3.06573e+02 4.09534e+02 Constr. rmsd 3.14742e-06 DD step 47034999 vol min/aver 0.331 load imb.: force 6.9% pme mesh/force 1.211 Step Time 47035000 94070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26512e+03 2.41894e+04 1.69811e+04 1.52213e+02 2.80130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30176e+04 -2.07961e+03 -1.48892e+05 5.82181e+02 -1.35018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46419e+04 -8.03764e+04 1.40490e+06 3.00829e+02 5.56932e+02 Constr. rmsd 3.10967e-06 DD step 47039999 vol min/aver 0.333 load imb.: force 12.2% pme mesh/force 1.215 Step Time 47040000 94080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33032e+03 2.37871e+04 1.69650e+04 1.64416e+02 2.84238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30965e+04 -1.95726e+03 -1.50169e+05 5.63464e+02 -1.36570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40865e+04 -8.24837e+04 1.40525e+06 2.97771e+02 -3.51872e+01 Constr. rmsd 3.14195e-06 DD step 47044999 vol min/aver 0.321 load imb.: force 6.4% pme mesh/force 1.189 Step Time 47045000 94090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44662e+03 2.41003e+04 1.69649e+04 1.85205e+02 2.83526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32783e+04 -1.87686e+03 -1.49363e+05 5.27732e+02 -1.35458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55773e+04 -7.98807e+04 1.40520e+06 3.05979e+02 2.96053e+02 Constr. rmsd 3.23899e-06 DD step 47049999 vol min/aver 0.319 load imb.: force 7.6% pme mesh/force 1.247 Step Time 47050000 94100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19617e+03 2.38244e+04 1.68612e+04 1.68382e+02 2.77037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32690e+04 -2.94646e+03 -1.48114e+05 5.75319e+02 -1.35934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55712e+04 -8.03623e+04 1.40522e+06 3.05945e+02 -4.51441e+02 Constr. rmsd 3.21073e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47054999 vol min/aver 0.352! load imb.: force 5.0% pme mesh/force 1.214 Step Time 47055000 94110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30190e+03 2.42552e+04 1.69642e+04 1.62252e+02 2.86268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28984e+04 -1.55908e+03 -1.49344e+05 5.84470e+02 -1.34670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51376e+04 -7.95328e+04 1.40557e+06 3.03558e+02 2.70229e+02 Constr. rmsd 3.21681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47059999 vol min/aver 0.304! load imb.: force 24.9% pme mesh/force 1.073 Step Time 47060000 94120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32983e+03 2.35712e+04 1.69013e+04 1.72278e+02 2.97295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33725e+04 -2.21154e+03 -1.49055e+05 5.17436e+02 -1.36174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46392e+04 -8.15350e+04 1.40569e+06 3.00814e+02 6.58359e+02 Constr. rmsd 3.04539e-06 DD step 47064999 vol min/aver 0.318 load imb.: force 4.6% pme mesh/force 1.241 Step Time 47065000 94130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24576e+03 2.40072e+04 1.69470e+04 1.57391e+02 2.90636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36795e+04 -2.01448e+03 -1.48460e+05 5.47582e+02 -1.35343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47592e+04 -8.05838e+04 1.40586e+06 3.01475e+02 1.65363e+02 Constr. rmsd 3.15722e-06 DD step 47069999 vol min/aver 0.320 load imb.: force 5.4% pme mesh/force 1.223 Step Time 47070000 94140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34937e+03 2.35024e+04 1.70338e+04 1.83340e+02 2.94870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33134e+04 -2.84252e+03 -1.48343e+05 5.37495e+02 -1.35944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55679e+04 -8.03761e+04 1.40619e+06 3.05927e+02 1.07735e+02 Constr. rmsd 3.19251e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47074999 vol min/aver 0.302! load imb.: force 6.7% pme mesh/force 1.214 Step Time 47075000 94150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36022e+03 2.43406e+04 1.67772e+04 1.55484e+02 2.72143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32395e+04 -2.83517e+03 -1.48140e+05 5.92367e+02 -1.35267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51393e+04 -8.01280e+04 1.40613e+06 3.03567e+02 -1.66701e+02 Constr. rmsd 3.10932e-06 DD step 47079999 vol min/aver 0.317 load imb.: force 7.3% pme mesh/force 1.241 Step Time 47080000 94160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22737e+03 2.35655e+04 1.68279e+04 1.81901e+02 2.89543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33689e+04 -2.00639e+03 -1.49667e+05 5.76600e+02 -1.36768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41435e+04 -8.26245e+04 1.40638e+06 2.98085e+02 1.54720e+02 Constr. rmsd 3.21949e-06 DD step 47084999 vol min/aver 0.314 load imb.: force 7.7% pme mesh/force 1.239 Step Time 47085000 94170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27384e+03 2.42509e+04 1.69736e+04 1.48175e+02 2.91103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35410e+04 -2.72543e+03 -1.48267e+05 5.42933e+02 -1.35433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45518e+04 -8.08816e+04 1.40667e+06 3.00333e+02 6.31630e+02 Constr. rmsd 3.09690e-06 DD step 47089999 vol min/aver 0.309 load imb.: force 5.2% pme mesh/force 1.200 Step Time 47090000 94180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42086e+03 2.40289e+04 1.68242e+04 1.88925e+02 2.87159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32236e+04 -1.91831e+03 -1.49717e+05 5.48172e+02 -1.35976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53877e+04 -8.05885e+04 1.40694e+06 3.04935e+02 3.86042e+02 Constr. rmsd 3.35026e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47094999 vol min/aver 0.344! load imb.: force 5.3% pme mesh/force 1.200 Step Time 47095000 94190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39119e+03 2.38779e+04 1.67787e+04 1.71453e+02 2.90298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32484e+04 -2.21019e+03 -1.49068e+05 5.81411e+02 -1.35823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47080e+04 -8.11149e+04 1.40699e+06 3.01193e+02 3.77655e+02 Constr. rmsd 3.19975e-06 DD step 47099999 vol min/aver 0.364 load imb.: force 8.0% pme mesh/force 1.225 Step Time 47100000 94200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41146e+03 2.37479e+04 1.71621e+04 1.71668e+02 2.84714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34991e+04 -2.35673e+03 -1.48050e+05 5.53690e+02 -1.35012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52519e+04 -7.97599e+04 1.40705e+06 3.04187e+02 1.03248e+02 Constr. rmsd 3.09087e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47104999 vol min/aver 0.342! load imb.: force 7.4% pme mesh/force 1.212 Step Time 47105000 94210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43702e+03 2.38978e+04 1.69411e+04 1.61393e+02 2.75837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32716e+04 -2.72031e+03 -1.47616e+05 5.99676e+02 -1.34813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57088e+04 -7.91039e+04 1.40699e+06 3.06703e+02 -2.10156e+02 Constr. rmsd 3.22484e-06 DD step 47109999 vol min/aver 0.328 load imb.: force 6.3% pme mesh/force 1.212 Step Time 47110000 94220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43714e+03 2.36250e+04 1.67341e+04 1.70303e+02 2.89311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32491e+04 -2.50611e+03 -1.48190e+05 5.42040e+02 -1.35543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54645e+04 -8.00789e+04 1.40708e+06 3.05358e+02 -3.71095e+02 Constr. rmsd 3.18111e-06 DD step 47114999 vol min/aver 0.319 load imb.: force 18.0% pme mesh/force 1.208 Step Time 47115000 94230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23367e+03 2.38677e+04 1.69253e+04 1.71534e+02 2.77427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33110e+04 -2.78214e+03 -1.48268e+05 5.46743e+02 -1.35842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49319e+04 -8.09103e+04 1.40748e+06 3.02425e+02 -1.74972e+02 Constr. rmsd 3.07068e-06 DD step 47119999 vol min/aver 0.355 load imb.: force 7.5% pme mesh/force 1.215 Step Time 47120000 94240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21200e+03 2.40339e+04 1.69064e+04 1.71178e+02 2.87516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36502e+04 -2.50462e+03 -1.48391e+05 5.73220e+02 -1.35774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44882e+04 -8.12854e+04 1.40760e+06 2.99983e+02 5.65606e+00 Constr. rmsd 3.23275e-06 DD step 47124999 vol min/aver 0.382 load imb.: force 8.7% pme mesh/force 1.232 Step Time 47125000 94250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30300e+03 2.41876e+04 1.70191e+04 1.80790e+02 2.83153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34956e+04 -2.93648e+03 -1.47929e+05 5.68038e+02 -1.35271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55163e+04 -7.97547e+04 1.40785e+06 3.05643e+02 2.37752e+02 Constr. rmsd 3.22459e-06 DD step 47129999 vol min/aver 0.361 load imb.: force 6.2% pme mesh/force 1.233 Step Time 47130000 94260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27439e+03 2.36643e+04 1.67840e+04 1.64827e+02 2.78671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35410e+04 -1.87296e+03 -1.49000e+05 5.58979e+02 -1.36181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52442e+04 -8.09370e+04 1.40768e+06 3.04145e+02 -1.11673e+02 Constr. rmsd 3.26849e-06 Writing checkpoint, step 47130100 at Wed Mar 8 03:57:27 2023 DD load balancing is limited by minimum cell size in dimension Y DD step 47134999 vol min/aver 0.315! load imb.: force 7.5% pme mesh/force 1.222 Step Time 47135000 94270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44155e+03 2.39760e+04 1.67542e+04 1.96283e+02 2.78211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34829e+04 -2.05526e+03 -1.48254e+05 5.54115e+02 -1.35088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53531e+04 -7.97344e+04 1.40797e+06 3.04745e+02 2.44847e+02 Constr. rmsd 3.40773e-06 DD step 47139999 vol min/aver 0.363 load imb.: force 6.5% pme mesh/force 1.222 Step Time 47140000 94280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48171e+03 2.41163e+04 1.67162e+04 2.44127e+02 2.81927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36869e+04 -2.63524e+03 -1.48407e+05 5.75589e+02 -1.35776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45883e+04 -8.11879e+04 1.40832e+06 3.00534e+02 2.18505e+02 Constr. rmsd 3.11351e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47144999 vol min/aver 0.368! load imb.: force 5.5% pme mesh/force 1.198 Step Time 47145000 94290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44226e+03 2.43230e+04 1.69262e+04 1.59634e+02 2.76687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40719e+04 -2.26978e+03 -1.48017e+05 5.81400e+02 -1.35159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55448e+04 -7.96142e+04 1.40820e+06 3.05800e+02 -1.14027e+02 Constr. rmsd 3.23260e-06 DD step 47149999 vol min/aver 0.317 load imb.: force 6.7% pme mesh/force 1.173 Step Time 47150000 94300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28986e+03 2.42914e+04 1.69568e+04 2.04189e+02 2.84230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35093e+04 -2.42562e+03 -1.48249e+05 5.30923e+02 -1.35069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54943e+04 -7.95745e+04 1.40861e+06 3.05522e+02 1.45772e+02 Constr. rmsd 3.18204e-06 DD step 47154999 vol min/aver 0.343 load imb.: force 6.8% pme mesh/force 1.198 Step Time 47155000 94310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13536e+03 2.40851e+04 1.68897e+04 1.70783e+02 2.90480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32737e+04 -2.67870e+03 -1.47864e+05 5.36666e+02 -1.35094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54353e+04 -7.96590e+04 1.40853e+06 3.05197e+02 1.70074e+02 Constr. rmsd 3.20560e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47159999 vol min/aver 0.322! load imb.: force 6.3% pme mesh/force 1.200 Step Time 47160000 94320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48876e+03 2.39418e+04 1.68207e+04 1.76536e+02 2.81147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35692e+04 -2.00797e+03 -1.49192e+05 5.48259e+02 -1.35981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53299e+04 -8.06513e+04 1.40889e+06 3.04617e+02 -5.68502e+01 Constr. rmsd 3.17932e-06 DD step 47164999 vol min/aver 0.377 load imb.: force 4.1% pme mesh/force 1.217 Step Time 47165000 94330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29948e+03 2.37116e+04 1.68710e+04 1.42065e+02 2.82196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38008e+04 -2.04799e+03 -1.48547e+05 5.93749e+02 -1.35956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41738e+04 -8.17820e+04 1.40887e+06 2.98252e+02 2.78969e+02 Constr. rmsd 3.30639e-06 DD step 47169999 vol min/aver 0.402 load imb.: force 11.9% pme mesh/force 1.149 Step Time 47170000 94340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40347e+03 2.41641e+04 1.66897e+04 1.82082e+02 2.77982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38977e+04 -2.13524e+03 -1.48396e+05 5.23719e+02 -1.35686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58982e+04 -7.97883e+04 1.40922e+06 3.07745e+02 3.48588e+00 Constr. rmsd 3.24335e-06 DD step 47174999 vol min/aver 0.423 load imb.: force 10.1% pme mesh/force 1.199 Step Time 47175000 94350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51874e+03 2.39210e+04 1.69748e+04 1.65384e+02 2.77304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39137e+04 -2.87978e+03 -1.47983e+05 5.61831e+02 -1.35862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48239e+04 -8.10376e+04 1.40937e+06 3.01831e+02 1.67192e+02 Constr. rmsd 3.22127e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47179999 vol min/aver 0.300! load imb.: force 10.9% pme mesh/force 1.225 Step Time 47180000 94360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26652e+03 2.37695e+04 1.70578e+04 1.40051e+02 2.90465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34564e+04 -2.08525e+03 -1.48985e+05 5.99891e+02 -1.35789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42622e+04 -8.15265e+04 1.40950e+06 2.98738e+02 5.22614e+02 Constr. rmsd 3.24950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47184999 vol min/aver 0.316! load imb.: force 7.3% pme mesh/force 1.223 Step Time 47185000 94370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21511e+03 2.39289e+04 1.69544e+04 1.75287e+02 2.78439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35974e+04 -2.47881e+03 -1.48594e+05 5.61326e+02 -1.36051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56501e+04 -8.04010e+04 1.40967e+06 3.06380e+02 -1.18035e+02 Constr. rmsd 3.22892e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47189999 vol min/aver 0.299! load imb.: force 6.9% pme mesh/force 1.203 Step Time 47190000 94380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57193e+03 2.36839e+04 1.67909e+04 1.82683e+02 2.83004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33392e+04 -2.89018e+03 -1.47794e+05 5.69028e+02 -1.35395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49307e+04 -8.04646e+04 1.40967e+06 3.02419e+02 -7.14925e+02 Constr. rmsd 3.13732e-06 DD step 47194999 vol min/aver 0.324 load imb.: force 5.6% pme mesh/force 1.214 Step Time 47195000 94390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41556e+03 2.38132e+04 1.68689e+04 1.52179e+02 2.85769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34821e+04 -2.20015e+03 -1.48237e+05 6.03987e+02 -1.35208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56833e+04 -7.95249e+04 1.40997e+06 3.06562e+02 -9.59039e+01 Constr. rmsd 3.26436e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47199999 vol min/aver 0.327! load imb.: force 24.5% pme mesh/force 1.035 Step Time 47200000 94400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34515e+03 2.36773e+04 1.69548e+04 1.42019e+02 2.81344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36587e+04 -1.78832e+03 -1.48722e+05 5.44680e+02 -1.35691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50817e+04 -8.06094e+04 1.41006e+06 3.03250e+02 4.40630e+01 Constr. rmsd 3.22964e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47204999 vol min/aver 0.328! load imb.: force 7.9% pme mesh/force 1.257 Step Time 47205000 94410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32146e+03 2.43826e+04 1.68965e+04 1.41250e+02 2.91416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37806e+04 -1.73077e+03 -1.48167e+05 5.74909e+02 -1.34447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53812e+04 -7.90659e+04 1.41002e+06 3.04899e+02 -4.88293e+01 Constr. rmsd 3.22479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47209999 vol min/aver 0.329! load imb.: force 5.3% pme mesh/force 1.221 Step Time 47210000 94420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45612e+03 2.41497e+04 1.69513e+04 1.66073e+02 2.78051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37472e+04 -2.06542e+03 -1.48309e+05 6.09154e+02 -1.35008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59234e+04 -7.90851e+04 1.41023e+06 3.07884e+02 1.61419e+02 Constr. rmsd 3.31630e-06 DD step 47214999 vol min/aver 0.361 load imb.: force 6.1% pme mesh/force 1.245 Step Time 47215000 94430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40299e+03 2.40644e+04 1.68211e+04 1.67990e+02 2.74216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37538e+04 -2.33724e+03 -1.48019e+05 5.92902e+02 -1.35319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45292e+04 -8.07895e+04 1.41041e+06 3.00209e+02 -2.49812e+02 Constr. rmsd 3.17954e-06 DD step 47219999 vol min/aver 0.380 load imb.: force 5.9% pme mesh/force 1.221 Step Time 47220000 94440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26494e+03 2.34954e+04 1.68683e+04 1.73543e+02 2.81522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31158e+04 -2.26018e+03 -1.49121e+05 5.43852e+02 -1.36336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48751e+04 -8.14610e+04 1.41069e+06 3.02113e+02 -2.25521e+02 Constr. rmsd 3.07489e-06 DD step 47224999 vol min/aver 0.336 load imb.: force 9.6% pme mesh/force 1.192 Step Time 47225000 94450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24885e+03 2.44391e+04 1.69929e+04 1.57380e+02 2.81085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37123e+04 -2.74883e+03 -1.46169e+05 5.59688e+02 -1.33422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55288e+04 -7.78929e+04 1.41068e+06 3.05712e+02 -7.46922e+01 Constr. rmsd 3.31000e-06 DD step 47229999 vol min/aver 0.334 load imb.: force 5.7% pme mesh/force 1.227 Step Time 47230000 94460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50805e+03 2.40543e+04 1.68150e+04 1.75081e+02 2.85560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36765e+04 -2.42047e+03 -1.48365e+05 5.69431e+02 -1.35485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51906e+04 -8.02944e+04 1.41111e+06 3.03850e+02 1.93248e+02 Constr. rmsd 3.10397e-06 DD step 47234999 vol min/aver 0.330 load imb.: force 5.2% pme mesh/force 1.219 Step Time 47235000 94470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31065e+03 2.34480e+04 1.69436e+04 1.76598e+02 2.83036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33780e+04 -2.82796e+03 -1.49197e+05 5.80193e+02 -1.37114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42700e+04 -8.28436e+04 1.41132e+06 2.98782e+02 -1.03121e+02 Constr. rmsd 3.03538e-06 DD step 47239999 vol min/aver 0.329 load imb.: force 5.8% pme mesh/force 1.212 Step Time 47240000 94480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46355e+03 2.41450e+04 1.69886e+04 1.57807e+02 2.83257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32284e+04 -2.15867e+03 -1.48894e+05 5.64990e+02 -1.35128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56565e+04 -7.94719e+04 1.41153e+06 3.06415e+02 -3.85653e+01 Constr. rmsd 3.22900e-06 DD step 47244999 vol min/aver 0.340 load imb.: force 6.6% pme mesh/force 1.248 Step Time 47245000 94490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55971e+03 2.40376e+04 1.68025e+04 2.10085e+02 2.76468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35542e+04 -2.48953e+03 -1.48104e+05 6.03640e+02 -1.35170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52783e+04 -7.98914e+04 1.41146e+06 3.04332e+02 -3.45960e+02 Constr. rmsd 3.10257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47249999 vol min/aver 0.321! load imb.: force 5.1% pme mesh/force 1.241 Step Time 47250000 94500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34900e+03 2.42104e+04 1.72327e+04 1.84829e+02 2.93486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33013e+04 -2.53489e+03 -1.48801e+05 5.80562e+02 -1.35145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56676e+04 -7.94776e+04 1.41176e+06 3.06476e+02 5.08609e+01 Constr. rmsd 3.16821e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47254999 vol min/aver 0.288! load imb.: force 17.7% pme mesh/force 1.108 Step Time 47255000 94510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45217e+03 2.44052e+04 1.69194e+04 1.77489e+02 2.76793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36839e+04 -3.08463e+03 -1.47061e+05 5.80636e+02 -1.34526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48464e+04 -7.96798e+04 1.41185e+06 3.01955e+02 -2.83735e+02 Constr. rmsd 3.27518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47259999 vol min/aver 0.307! load imb.: force 6.4% pme mesh/force 1.215 Step Time 47260000 94520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45819e+03 2.40238e+04 1.71020e+04 1.53930e+02 2.92520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36573e+04 -2.20145e+03 -1.48898e+05 5.53704e+02 -1.35539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52156e+04 -8.03238e+04 1.41216e+06 3.03988e+02 4.82698e+02 Constr. rmsd 3.14903e-06 DD step 47264999 vol min/aver 0.306 load imb.: force 7.4% pme mesh/force 1.194 Step Time 47265000 94530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30724e+03 2.42021e+04 1.68780e+04 1.67205e+02 2.94530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35331e+04 -2.36869e+03 -1.48259e+05 5.43792e+02 -1.35118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53450e+04 -7.97726e+04 1.41224e+06 3.04700e+02 3.33114e+02 Constr. rmsd 3.38034e-06 DD step 47269999 vol min/aver 0.335 load imb.: force 5.8% pme mesh/force 1.233 Step Time 47270000 94540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36371e+03 2.40084e+04 1.68221e+04 1.67953e+02 2.87270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33766e+04 -2.33528e+03 -1.48599e+05 5.79150e+02 -1.35497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57388e+04 -7.97581e+04 1.41261e+06 3.06868e+02 3.73591e+02 Constr. rmsd 3.28351e-06 DD step 47274999 vol min/aver 0.300 load imb.: force 10.0% pme mesh/force 1.155 Step Time 47275000 94550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50023e+03 2.38034e+04 1.69896e+04 1.87657e+02 2.84691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35982e+04 -2.61734e+03 -1.48009e+05 5.78333e+02 -1.35318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46938e+04 -8.06244e+04 1.41262e+06 3.01115e+02 -3.70168e+01 Constr. rmsd 3.18883e-06 DD step 47279999 vol min/aver 0.328 load imb.: force 5.0% pme mesh/force 1.242 Step Time 47280000 94560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26030e+03 2.39316e+04 1.68292e+04 1.58714e+02 2.71311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35898e+04 -2.53553e+03 -1.48265e+05 5.48723e+02 -1.35949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49281e+04 -8.10211e+04 1.41255e+06 3.02405e+02 -3.78514e+02 Constr. rmsd 3.17768e-06 DD step 47284999 vol min/aver 0.368 load imb.: force 6.7% pme mesh/force 1.219 Step Time 47285000 94570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48026e+03 2.40062e+04 1.67772e+04 1.75275e+02 2.95683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33652e+04 -2.86204e+03 -1.48254e+05 6.06311e+02 -1.35479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48379e+04 -8.06411e+04 1.41276e+06 3.01908e+02 6.29193e+02 Constr. rmsd 3.21763e-06 DD step 47289999 vol min/aver 0.326 load imb.: force 8.2% pme mesh/force 1.221 Step Time 47290000 94580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27604e+03 2.41273e+04 1.65884e+04 1.82501e+02 2.88875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33997e+04 -1.39773e+03 -1.49380e+05 6.18900e+02 -1.35496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43759e+04 -8.11199e+04 1.41280e+06 2.99364e+02 5.76879e+02 Constr. rmsd 3.10367e-06 DD step 47294999 vol min/aver 0.356 load imb.: force 5.6% pme mesh/force 1.222 Step Time 47295000 94590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38565e+03 2.36367e+04 1.67720e+04 1.49514e+02 2.85296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35212e+04 -2.41928e+03 -1.48137e+05 5.57412e+02 -1.35723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50813e+04 -8.06416e+04 1.41298e+06 3.03248e+02 -5.48281e+01 Constr. rmsd 3.25516e-06 DD step 47299999 vol min/aver 0.334 load imb.: force 6.5% pme mesh/force 1.223 Step Time 47300000 94600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39346e+03 2.39591e+04 1.67845e+04 1.95364e+02 2.89475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35633e+04 -2.38588e+03 -1.48808e+05 5.66166e+02 -1.35964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55473e+04 -8.04169e+04 1.41324e+06 3.05814e+02 7.60179e+01 Constr. rmsd 3.29678e-06 DD step 47304999 vol min/aver 0.345 load imb.: force 6.2% pme mesh/force 1.222 Step Time 47305000 94610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31939e+03 2.39681e+04 1.71316e+04 1.55703e+02 2.94697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36232e+04 -2.11108e+03 -1.49298e+05 5.52253e+02 -1.35959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51851e+04 -8.07735e+04 1.41356e+06 3.03819e+02 3.41339e+02 Constr. rmsd 3.29951e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47309999 vol min/aver 0.330! load imb.: force 6.7% pme mesh/force 1.232 Step Time 47310000 94620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40640e+03 2.42730e+04 1.68330e+04 1.76815e+02 2.80140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36081e+04 -3.06052e+03 -1.47192e+05 5.71965e+02 -1.34798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53894e+04 -7.94082e+04 1.41354e+06 3.04944e+02 -1.84880e+02 Constr. rmsd 3.22805e-06 DD step 47314999 vol min/aver 0.345 load imb.: force 5.3% pme mesh/force 1.224 Step Time 47315000 94630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19715e+03 2.39294e+04 1.70260e+04 1.77104e+02 2.85114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35907e+04 -2.55266e+03 -1.47885e+05 5.83462e+02 -1.35264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49295e+04 -8.03341e+04 1.41364e+06 3.02413e+02 -1.18026e+02 Constr. rmsd 3.15412e-06 DD step 47319999 vol min/aver 0.332 load imb.: force 7.0% pme mesh/force 1.167 Step Time 47320000 94640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35047e+03 2.36753e+04 1.68393e+04 1.71831e+02 2.80070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32307e+04 -1.71363e+03 -1.48810e+05 6.02257e+02 -1.35315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51927e+04 -8.01220e+04 1.41384e+06 3.03861e+02 7.27208e+02 Constr. rmsd 3.14921e-06 DD step 47324999 vol min/aver 0.325 load imb.: force 6.7% pme mesh/force 1.232 Step Time 47325000 94650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26050e+03 2.39561e+04 1.69648e+04 1.33170e+02 2.92657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34511e+04 -2.47755e+03 -1.47893e+05 5.58354e+02 -1.35022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47818e+04 -8.02400e+04 1.41380e+06 3.01599e+02 -3.48345e+01 Constr. rmsd 3.25765e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47329999 vol min/aver 0.311! load imb.: force 5.4% pme mesh/force 1.187 Step Time 47330000 94660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45186e+03 2.39381e+04 1.69598e+04 1.89288e+02 2.87152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35570e+04 -2.12682e+03 -1.48990e+05 5.69690e+02 -1.35693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51978e+04 -8.04952e+04 1.41410e+06 3.03890e+02 -7.19219e+01 Constr. rmsd 3.19610e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47334999 vol min/aver 0.312! load imb.: force 5.6% pme mesh/force 1.189 Step Time 47335000 94670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31049e+03 2.45287e+04 1.69755e+04 1.23096e+02 2.80401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33179e+04 -2.15377e+03 -1.48890e+05 5.50006e+02 -1.35070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48079e+04 -8.02620e+04 1.41450e+06 3.01743e+02 1.60895e+01 Constr. rmsd 3.15283e-06 DD step 47339999 vol min/aver 0.326 load imb.: force 5.7% pme mesh/force 1.228 Step Time 47340000 94680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37125e+03 2.43750e+04 1.67960e+04 1.98404e+02 2.84984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33927e+04 -2.58201e+03 -1.48037e+05 5.88418e+02 -1.34833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58952e+04 -7.89377e+04 1.41448e+06 3.07729e+02 -7.41535e+01 Constr. rmsd 3.33694e-06 DD step 47344999 vol min/aver 0.324 load imb.: force 7.7% pme mesh/force 1.213 Step Time 47345000 94690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53924e+03 2.39763e+04 1.68827e+04 2.12043e+02 2.78099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37302e+04 -2.96826e+03 -1.47738e+05 5.85168e+02 -1.35460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49422e+04 -8.05176e+04 1.41469e+06 3.02482e+02 -4.47610e+02 Constr. rmsd 3.14385e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47349999 vol min/aver 0.308! load imb.: force 8.6% pme mesh/force 1.203 Step Time 47350000 94700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53826e+03 2.38336e+04 1.70163e+04 1.79972e+02 2.77360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37275e+04 -2.68165e+03 -1.47687e+05 5.37753e+02 -1.35217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53908e+04 -7.98259e+04 1.41470e+06 3.04952e+02 -4.34885e+02 Constr. rmsd 3.23976e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47354999 vol min/aver 0.315! load imb.: force 8.1% pme mesh/force 1.194 Step Time 47355000 94710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32133e+03 2.41104e+04 1.68237e+04 2.09556e+02 2.78924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33332e+04 -2.60036e+03 -1.48431e+05 5.72776e+02 -1.35537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51009e+04 -8.04363e+04 1.41487e+06 3.03356e+02 -5.28932e+02 Constr. rmsd 3.24241e-06 DD step 47359999 vol min/aver 0.314 load imb.: force 7.1% pme mesh/force 1.183 Step Time 47360000 94720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51588e+03 2.39900e+04 1.69629e+04 1.69213e+02 2.94759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33312e+04 -2.31030e+03 -1.47771e+05 6.21111e+02 -1.34205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59319e+04 -7.82735e+04 1.41524e+06 3.07931e+02 6.13106e+02 Constr. rmsd 3.10270e-06 DD step 47364999 vol min/aver 0.357 load imb.: force 6.8% pme mesh/force 1.193 Step Time 47365000 94730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35535e+03 2.34457e+04 1.66702e+04 1.81071e+02 2.86582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31624e+04 -1.60101e+03 -1.50728e+05 6.01390e+02 -1.37371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47197e+04 -8.26518e+04 1.41548e+06 3.01257e+02 -1.50848e+02 Constr. rmsd 3.14723e-06 DD step 47369999 vol min/aver 0.375 load imb.: force 6.7% pme mesh/force 1.167 Step Time 47370000 94740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36692e+03 2.41118e+04 1.66824e+04 1.67084e+02 2.78075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34589e+04 -2.27844e+03 -1.48848e+05 5.63083e+02 -1.35914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50471e+04 -8.08665e+04 1.41548e+06 3.03060e+02 1.99687e+02 Constr. rmsd 3.11143e-06 DD step 47374999 vol min/aver 0.360 load imb.: force 8.2% pme mesh/force 1.125 Step Time 47375000 94750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42535e+03 2.38784e+04 1.66044e+04 1.87800e+02 2.82964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34930e+04 -1.73713e+03 -1.49349e+05 5.93525e+02 -1.36060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42938e+04 -8.17659e+04 1.41556e+06 2.98913e+02 -2.68400e+02 Constr. rmsd 3.18871e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47379999 vol min/aver 0.325! load imb.: force 7.1% pme mesh/force 1.174 Step Time 47380000 94760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41685e+03 2.41909e+04 1.66780e+04 1.98843e+02 2.73729e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32534e+04 -2.31409e+03 -1.48983e+05 5.44880e+02 -1.35783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46056e+04 -8.11779e+04 1.41596e+06 3.00629e+02 -2.24148e+02 Constr. rmsd 2.99988e-06 DD step 47384999 vol min/aver 0.329 load imb.: force 6.1% pme mesh/force 1.207 Step Time 47385000 94770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35128e+03 2.41289e+04 1.69245e+04 1.64813e+02 2.87883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32610e+04 -2.76475e+03 -1.48527e+05 5.76145e+02 -1.35528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56059e+04 -7.99222e+04 1.41611e+06 3.06136e+02 -1.51393e+02 Constr. rmsd 3.33183e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47389999 vol min/aver 0.298! load imb.: force 18.5% pme mesh/force 1.101 Step Time 47390000 94780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62559e+03 2.36717e+04 1.68946e+04 1.89861e+02 2.86177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33502e+04 -2.41658e+03 -1.49102e+05 6.04464e+02 -1.36021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48772e+04 -8.11435e+04 1.41639e+06 3.02125e+02 2.84244e+02 Constr. rmsd 3.15632e-06 DD step 47394999 vol min/aver 0.311 load imb.: force 7.5% pme mesh/force 1.214 Step Time 47395000 94790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54240e+03 2.37511e+04 1.66669e+04 1.70286e+02 2.79333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37158e+04 -2.02607e+03 -1.49623e+05 5.60975e+02 -1.36880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53445e+04 -8.15353e+04 1.41644e+06 3.04697e+02 5.83674e+01 Constr. rmsd 3.18660e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47399999 vol min/aver 0.341! load imb.: force 4.6% pme mesh/force 1.209 Step Time 47400000 94800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24955e+03 2.39500e+04 1.66332e+04 1.75392e+02 2.90647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30373e+04 -2.51237e+03 -1.48921e+05 5.79122e+02 -1.35976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43177e+04 -8.16588e+04 1.41638e+06 2.99044e+02 2.96959e+02 Constr. rmsd 3.14149e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47404999 vol min/aver 0.308! load imb.: force 5.6% pme mesh/force 1.189 Step Time 47405000 94810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25663e+03 2.37581e+04 1.68291e+04 1.63044e+02 2.85046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31974e+04 -3.11469e+03 -1.47671e+05 5.75137e+02 -1.35551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54635e+04 -8.00873e+04 1.41645e+06 3.05352e+02 -5.82083e+01 Constr. rmsd 3.24008e-06 DD step 47409999 vol min/aver 0.334 load imb.: force 6.7% pme mesh/force 1.213 Step Time 47410000 94820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40678e+03 2.40818e+04 1.66930e+04 1.89573e+02 2.81687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31572e+04 -1.85870e+03 -1.48700e+05 5.80658e+02 -1.34947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48065e+04 -8.01408e+04 1.41665e+06 3.01735e+02 7.96696e+00 Constr. rmsd 3.22801e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47414999 vol min/aver 0.301! load imb.: force 8.3% pme mesh/force 1.163 Step Time 47415000 94830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38320e+03 2.34963e+04 1.67545e+04 1.48402e+02 2.88763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33070e+04 -2.76357e+03 -1.48311e+05 6.01899e+02 -1.36110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54258e+04 -8.06840e+04 1.41677e+06 3.05145e+02 -2.24099e+01 Constr. rmsd 3.24007e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47419999 vol min/aver 0.299! load imb.: force 7.1% pme mesh/force 1.175 Step Time 47420000 94840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35053e+03 2.36592e+04 1.68569e+04 1.80350e+02 2.88893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30086e+04 -2.30486e+03 -1.49181e+05 5.77896e+02 -1.35980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47538e+04 -8.12265e+04 1.41692e+06 3.01445e+02 -3.29464e+01 Constr. rmsd 3.07255e-06 DD step 47424999 vol min/aver 0.300 load imb.: force 7.7% pme mesh/force 1.202 Step Time 47425000 94850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41946e+03 2.37302e+04 1.69384e+04 1.73664e+02 2.86861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35649e+04 -2.47346e+03 -1.47820e+05 5.62286e+02 -1.35165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53496e+04 -7.98159e+04 1.41711e+06 3.04725e+02 7.77640e+01 Constr. rmsd 3.16982e-06 DD step 47429999 vol min/aver 0.334 load imb.: force 5.8% pme mesh/force 1.193 Step Time 47430000 94860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40262e+03 2.36068e+04 1.70223e+04 1.50275e+02 2.77461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34495e+04 -1.62831e+03 -1.49576e+05 5.51071e+02 -1.36146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46932e+04 -8.14527e+04 1.41741e+06 3.01112e+02 -4.63147e+01 Constr. rmsd 3.28452e-06 DD step 47434999 vol min/aver 0.432 load imb.: force 7.9% pme mesh/force 1.214 Step Time 47435000 94870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35666e+03 2.39709e+04 1.68820e+04 1.71091e+02 2.83006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34393e+04 -2.03482e+03 -1.49094e+05 5.97541e+02 -1.35760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45793e+04 -8.11809e+04 1.41746e+06 3.00484e+02 5.96957e+01 Constr. rmsd 3.28084e-06 DD step 47439999 vol min/aver 0.379 load imb.: force 7.3% pme mesh/force 1.195 Step Time 47440000 94880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22572e+03 2.44004e+04 1.68685e+04 1.66919e+02 2.80278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30019e+04 -2.89065e+03 -1.48086e+05 5.89024e+02 -1.34925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48661e+04 -8.00594e+04 1.41778e+06 3.02063e+02 -2.40850e+02 Constr. rmsd 3.13763e-06 DD step 47444999 vol min/aver 0.351 load imb.: force 5.0% pme mesh/force 1.215 Step Time 47445000 94890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36872e+03 2.40939e+04 1.68220e+04 1.61001e+02 2.91483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37132e+04 -2.40482e+03 -1.48179e+05 5.63363e+02 -1.35373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52617e+04 -8.01116e+04 1.41779e+06 3.04241e+02 1.17867e+02 Constr. rmsd 3.22225e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47449999 vol min/aver 0.327! load imb.: force 5.1% pme mesh/force 1.238 Step Time 47450000 94900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36450e+03 2.37800e+04 1.67594e+04 1.88853e+02 2.79008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34354e+04 -2.15837e+03 -1.48963e+05 6.11450e+02 -1.36063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48103e+04 -8.12526e+04 1.41792e+06 3.01756e+02 5.54383e+01 Constr. rmsd 3.07531e-06 DD step 47454999 vol min/aver 0.328 load imb.: force 6.9% pme mesh/force 1.253 Step Time 47455000 94910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27089e+03 2.42697e+04 1.69223e+04 1.74016e+02 2.82349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30604e+04 -2.26591e+03 -1.48728e+05 5.49279e+02 -1.35045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54875e+04 -7.95574e+04 1.41784e+06 3.05485e+02 -3.63990e+02 Constr. rmsd 3.42383e-06 DD step 47459999 vol min/aver 0.311 load imb.: force 6.8% pme mesh/force 1.196 Step Time 47460000 94920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42006e+03 2.43622e+04 1.70890e+04 1.68631e+02 2.82586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35445e+04 -1.96967e+03 -1.48755e+05 5.91003e+02 -1.34813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48051e+04 -8.00074e+04 1.41813e+06 3.01728e+02 -1.54935e+02 Constr. rmsd 3.25359e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47464999 vol min/aver 0.309! load imb.: force 7.4% pme mesh/force 1.210 Step Time 47465000 94930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52816e+03 2.39963e+04 1.70073e+04 1.85430e+02 2.84449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32477e+04 -1.71664e+03 -1.48955e+05 5.67625e+02 -1.34790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49410e+04 -7.98486e+04 1.41838e+06 3.02476e+02 1.00611e+02 Constr. rmsd 3.05891e-06 DD step 47469999 vol min/aver 0.334 load imb.: force 10.4% pme mesh/force 1.186 Step Time 47470000 94940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42051e+03 2.42388e+04 1.69881e+04 1.86170e+02 2.89754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33089e+04 -2.04483e+03 -1.49147e+05 5.56790e+02 -1.35213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44957e+04 -8.07172e+04 1.41848e+06 3.00024e+02 3.39297e+02 Constr. rmsd 3.06291e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47474999 vol min/aver 0.358! load imb.: force 4.4% pme mesh/force 1.224 Step Time 47475000 94950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33445e+03 2.37803e+04 1.68657e+04 1.44220e+02 2.85889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32335e+04 -2.31153e+03 -1.48731e+05 5.78600e+02 -1.35714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44697e+04 -8.12445e+04 1.41865e+06 2.99881e+02 1.42716e+02 Constr. rmsd 3.12241e-06 DD step 47479999 vol min/aver 0.324 load imb.: force 6.5% pme mesh/force 1.226 Step Time 47480000 94960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45400e+03 2.37929e+04 1.67687e+04 1.72903e+02 2.86319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34886e+04 -1.98196e+03 -1.48894e+05 5.86640e+02 -1.35726e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50393e+04 -8.06867e+04 1.41890e+06 3.03017e+02 1.21823e+02 Constr. rmsd 3.33597e-06 DD step 47484999 vol min/aver 0.319 load imb.: force 7.0% pme mesh/force 1.217 Step Time 47485000 94970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55243e+03 2.38955e+04 1.67719e+04 1.71596e+02 2.72701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35896e+04 -2.13446e+03 -1.48893e+05 5.82796e+02 -1.35916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48350e+04 -8.10811e+04 1.41878e+06 3.01892e+02 -2.83670e+02 Constr. rmsd 3.13119e-06 DD step 47489999 vol min/aver 0.322 load imb.: force 7.4% pme mesh/force 1.219 Step Time 47490000 94980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55856e+03 2.42194e+04 1.68284e+04 1.61360e+02 2.79426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30730e+04 -2.20177e+03 -1.48891e+05 5.41443e+02 -1.35063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44561e+04 -8.06064e+04 1.41914e+06 2.99806e+02 3.38034e+01 Constr. rmsd 3.10510e-06 DD step 47494999 vol min/aver 0.334 load imb.: force 8.2% pme mesh/force 1.205 Step Time 47495000 94990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33144e+03 2.38676e+04 1.69366e+04 1.95005e+02 2.85449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32435e+04 -2.62718e+03 -1.48887e+05 6.21558e+02 -1.35951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55913e+04 -8.03593e+04 1.41909e+06 3.06056e+02 1.71825e+02 Constr. rmsd 3.24893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47499999 vol min/aver 0.340! load imb.: force 7.0% pme mesh/force 1.233 Step Time 47500000 95000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50689e+03 2.39951e+04 1.67918e+04 1.68748e+02 2.95700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35158e+04 -2.78295e+03 -1.48219e+05 5.60542e+02 -1.35538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51399e+04 -8.03979e+04 1.41947e+06 3.03571e+02 -8.97898e+01 Constr. rmsd 3.09123e-06 DD step 47504999 vol min/aver 0.324 load imb.: force 4.9% pme mesh/force 1.243 Step Time 47505000 95010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36771e+03 2.38157e+04 1.69628e+04 1.44733e+02 2.79287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37304e+04 -2.34131e+03 -1.48308e+05 5.53479e+02 -1.35743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57883e+04 -7.99544e+04 1.41953e+06 3.07140e+02 1.69004e+02 Constr. rmsd 3.21809e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47509999 vol min/aver 0.324! load imb.: force 5.9% pme mesh/force 1.222 Step Time 47510000 95020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28390e+03 2.40223e+04 1.68359e+04 1.85133e+02 2.91304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36518e+04 -1.82345e+03 -1.48773e+05 5.96449e+02 -1.35412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57024e+04 -7.97092e+04 1.41983e+06 3.06668e+02 8.82852e+02 Constr. rmsd 3.24764e-06 DD step 47514999 vol min/aver 0.323 load imb.: force 11.1% pme mesh/force 1.227 Step Time 47515000 95030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40916e+03 2.36140e+04 1.69212e+04 1.83230e+02 2.88032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33970e+04 -2.32504e+03 -1.48789e+05 6.07253e+02 -1.35896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46889e+04 -8.12069e+04 1.42011e+06 3.01088e+02 2.01566e+02 Constr. rmsd 3.20861e-06 DD step 47519999 vol min/aver 0.349 load imb.: force 13.4% pme mesh/force 1.180 Step Time 47520000 95040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34342e+03 2.39985e+04 1.66683e+04 1.75980e+02 2.84144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35591e+04 -2.73583e+03 -1.48320e+05 5.76028e+02 -1.36011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48707e+04 -8.11402e+04 1.42022e+06 3.02089e+02 3.96333e+02 Constr. rmsd 3.14873e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47524999 vol min/aver 0.311! load imb.: force 9.2% pme mesh/force 1.229 Step Time 47525000 95050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37909e+03 2.41291e+04 1.69447e+04 1.97543e+02 2.81271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34516e+04 -1.86323e+03 -1.48668e+05 5.68612e+02 -1.34951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50188e+04 -7.99317e+04 1.42022e+06 3.02904e+02 3.03274e+02 Constr. rmsd 3.11999e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47529999 vol min/aver 0.306! load imb.: force 6.4% pme mesh/force 1.247 Step Time 47530000 95060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53292e+03 2.38482e+04 1.67330e+04 1.63240e+02 2.81200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32795e+04 -2.44590e+03 -1.47986e+05 5.84174e+02 -1.35038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50461e+04 -7.99922e+04 1.42056e+06 3.03054e+02 3.45807e+02 Constr. rmsd 3.25921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47534999 vol min/aver 0.308! load imb.: force 7.3% pme mesh/force 1.196 Step Time 47535000 95070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14272e+03 2.39037e+04 1.69312e+04 2.00839e+02 2.83521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36457e+04 -2.09919e+03 -1.48374e+05 5.75631e+02 -1.35530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51572e+04 -8.03723e+04 1.42044e+06 3.03666e+02 -5.17792e+01 Constr. rmsd 3.15676e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47539999 vol min/aver 0.295! load imb.: force 7.3% pme mesh/force 1.218 Step Time 47540000 95080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37854e+03 2.38191e+04 1.67689e+04 1.58014e+02 2.86901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32384e+04 -2.07980e+03 -1.49202e+05 6.32423e+02 -1.35894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54833e+04 -8.04111e+04 1.42072e+06 3.05461e+02 1.29061e+02 Constr. rmsd 3.18413e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47544999 vol min/aver 0.310! load imb.: force 5.3% pme mesh/force 1.228 Step Time 47545000 95090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23958e+03 2.38106e+04 1.67490e+04 1.68876e+02 2.83151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31015e+04 -1.95164e+03 -1.49747e+05 6.03985e+02 -1.36396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47421e+04 -8.16541e+04 1.42099e+06 3.01380e+02 2.22757e+02 Constr. rmsd 3.14420e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47549999 vol min/aver 0.297! load imb.: force 7.3% pme mesh/force 1.244 Step Time 47550000 95100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32420e+03 2.36069e+04 1.66927e+04 1.47203e+02 2.89005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31599e+04 -2.61334e+03 -1.48940e+05 5.90808e+02 -1.36461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45788e+04 -8.18826e+04 1.42091e+06 3.00482e+02 -4.66486e+02 Constr. rmsd 3.11973e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47554999 vol min/aver 0.304! load imb.: force 10.9% pme mesh/force 1.195 Step Time 47555000 95110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43748e+03 2.41079e+04 1.68769e+04 2.28356e+02 2.88313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31849e+04 -2.69631e+03 -1.49154e+05 5.67852e+02 -1.35934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54123e+04 -8.05214e+04 1.42133e+06 3.05071e+02 1.01289e+02 Constr. rmsd 3.21971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47559999 vol min/aver 0.300! load imb.: force 7.2% pme mesh/force 1.241 Step Time 47560000 95120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26124e+03 2.40126e+04 1.68013e+04 1.95258e+02 2.77279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33565e+04 -2.22188e+03 -1.49141e+05 6.33428e+02 -1.36043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47396e+04 -8.13032e+04 1.42134e+06 3.01367e+02 -4.49824e+02 Constr. rmsd 3.26910e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47564999 vol min/aver 0.277! load imb.: force 7.1% pme mesh/force 1.175 Step Time 47565000 95130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34888e+03 2.41383e+04 1.67981e+04 1.29831e+02 2.79197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35010e+04 -1.68126e+03 -1.49038e+05 5.94957e+02 -1.35419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56714e+04 -7.97473e+04 1.42135e+06 3.06497e+02 -1.65992e+02 Constr. rmsd 3.25009e-06 DD step 47569999 vol min/aver 0.313 load imb.: force 6.1% pme mesh/force 1.190 Step Time 47570000 95140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43543e+03 2.40100e+04 1.68457e+04 1.69739e+02 2.75413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35039e+04 -2.41893e+03 -1.48435e+05 5.73098e+02 -1.35569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53301e+04 -8.02392e+04 1.42149e+06 3.04618e+02 -4.75901e+02 Constr. rmsd 3.07432e-06 DD step 47574999 vol min/aver 0.296 load imb.: force 8.1% pme mesh/force 1.225 Step Time 47575000 95150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34772e+03 2.40907e+04 1.67920e+04 1.63133e+02 2.87031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34489e+04 -3.40617e+03 -1.47023e+05 5.69412e+02 -1.35045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50843e+04 -7.99604e+04 1.42169e+06 3.03265e+02 -3.21589e+02 Constr. rmsd 3.08286e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47579999 vol min/aver 0.283! load imb.: force 7.3% pme mesh/force 1.167 Step Time 47580000 95160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34684e+03 2.41995e+04 1.69489e+04 1.52073e+02 2.80130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37493e+04 -2.18267e+03 -1.47856e+05 5.68235e+02 -1.34771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54929e+04 -7.92780e+04 1.42214e+06 3.05514e+02 1.79418e+01 Constr. rmsd 3.16472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47584999 vol min/aver 0.287! load imb.: force 7.2% pme mesh/force 1.195 Step Time 47585000 95170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35574e+03 2.36135e+04 1.68720e+04 1.48080e+02 2.81805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37390e+04 -2.84676e+03 -1.47707e+05 5.51121e+02 -1.35935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47451e+04 -8.11894e+04 1.42218e+06 3.01397e+02 -3.02652e+02 Constr. rmsd 3.07256e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47589999 vol min/aver 0.289! load imb.: force 7.2% pme mesh/force 1.220 Step Time 47590000 95180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41210e+03 2.41684e+04 1.69983e+04 1.50287e+02 2.92410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37486e+04 -2.92132e+03 -1.48689e+05 5.77260e+02 -1.36128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54354e+04 -8.06927e+04 1.42258e+06 3.05197e+02 -1.75087e+02 Constr. rmsd 3.10445e-06 DD step 47594999 vol min/aver 0.315 load imb.: force 5.6% pme mesh/force 1.244 Step Time 47595000 95190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41199e+03 2.41242e+04 1.70522e+04 1.54841e+02 2.78606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36798e+04 -2.46729e+03 -1.49165e+05 6.07828e+02 -1.36175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52246e+04 -8.09506e+04 1.42278e+06 3.04037e+02 -2.41539e+02 Constr. rmsd 3.12016e-06 DD step 47599999 vol min/aver 0.334 load imb.: force 7.1% pme mesh/force 1.189 Step Time 47600000 95200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25463e+03 2.43137e+04 1.68712e+04 1.84312e+02 2.69215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36916e+04 -1.82991e+03 -1.49029e+05 5.70435e+02 -1.35664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44695e+04 -8.11947e+04 1.42278e+06 2.99880e+02 5.84715e+01 Constr. rmsd 3.05308e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47604999 vol min/aver 0.320! load imb.: force 7.1% pme mesh/force 1.216 Step Time 47605000 95210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46009e+03 2.38604e+04 1.68123e+04 1.73725e+02 2.83138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33493e+04 -2.27064e+03 -1.48292e+05 5.77819e+02 -1.35196e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55103e+04 -7.96861e+04 1.42269e+06 3.05610e+02 1.75347e+02 Constr. rmsd 3.21627e-06 DD step 47609999 vol min/aver 0.329 load imb.: force 5.7% pme mesh/force 1.231 Step Time 47610000 95220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17530e+03 2.39513e+04 1.68002e+04 1.72474e+02 2.86146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32355e+04 -2.42158e+03 -1.48597e+05 5.70116e+02 -1.35723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57842e+04 -7.99389e+04 1.42301e+06 3.07118e+02 8.11852e+01 Constr. rmsd 3.21482e-06 DD step 47614999 vol min/aver 0.307 load imb.: force 5.6% pme mesh/force 1.210 Step Time 47615000 95230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43681e+03 2.35902e+04 1.67557e+04 1.84983e+02 2.86571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35045e+04 -2.07499e+03 -1.49209e+05 5.81827e+02 -1.36373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49712e+04 -8.14015e+04 1.42322e+06 3.02642e+02 -8.64830e+01 Constr. rmsd 3.22905e-06 DD step 47619999 vol min/aver 0.310 load imb.: force 6.9% pme mesh/force 1.166 Step Time 47620000 95240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36264e+03 2.40628e+04 1.68863e+04 1.69501e+02 2.85452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32396e+04 -2.28701e+03 -1.48688e+05 5.63618e+02 -1.35315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50419e+04 -8.02731e+04 1.42350e+06 3.03031e+02 9.56560e+01 Constr. rmsd 3.06083e-06 DD step 47624999 vol min/aver 0.350 load imb.: force 7.5% pme mesh/force 1.196 Step Time 47625000 95250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30848e+03 2.35506e+04 1.68712e+04 1.79970e+02 2.82787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34430e+04 -2.81084e+03 -1.48970e+05 5.70891e+02 -1.36915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51935e+04 -8.17217e+04 1.42359e+06 3.03866e+02 2.26014e+02 Constr. rmsd 3.14310e-06 DD step 47629999 vol min/aver 0.362 load imb.: force 5.9% pme mesh/force 1.221 Step Time 47630000 95260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52900e+03 2.42351e+04 1.67596e+04 1.77448e+02 2.77388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28925e+04 -1.89271e+03 -1.48738e+05 6.18979e+02 -1.34429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50701e+04 -7.93587e+04 1.42359e+06 3.03187e+02 1.20793e+02 Constr. rmsd 3.26235e-06 DD step 47634999 vol min/aver 0.353 load imb.: force 8.5% pme mesh/force 1.262 Step Time 47635000 95270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38479e+03 2.41550e+04 1.69694e+04 1.84571e+02 2.82217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30823e+04 -1.58228e+03 -1.49710e+05 5.83793e+02 -1.35275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50578e+04 -8.02172e+04 1.42364e+06 3.03119e+02 3.89832e+02 Constr. rmsd 3.18836e-06 DD step 47639999 vol min/aver 0.345 load imb.: force 10.0% pme mesh/force 1.242 Step Time 47640000 95280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42415e+03 2.39587e+04 1.67634e+04 1.97008e+02 2.82379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30697e+04 -2.11224e+03 -1.49345e+05 5.80853e+02 -1.35779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56258e+04 -8.01536e+04 1.42382e+06 3.06246e+02 -2.80168e+02 Constr. rmsd 3.14315e-06 DD step 47644999 vol min/aver 0.312 load imb.: force 5.4% pme mesh/force 1.263 Step Time 47645000 95290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24212e+03 2.38974e+04 1.67802e+04 1.44804e+02 2.82661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34435e+04 -1.82750e+03 -1.49243e+05 5.59046e+02 -1.36064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44537e+04 -8.16107e+04 1.42404e+06 2.99793e+02 3.90571e+01 Constr. rmsd 3.13011e-06 DD step 47649999 vol min/aver 0.318 load imb.: force 8.1% pme mesh/force 1.231 Step Time 47650000 95300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41412e+03 2.45200e+04 1.67975e+04 1.91269e+02 2.76147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35958e+04 -2.56420e+03 -1.48061e+05 5.84831e+02 -1.34952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50679e+04 -7.98836e+04 1.42421e+06 3.03174e+02 -4.37879e+02 Constr. rmsd 3.18041e-06 DD step 47654999 vol min/aver 0.331 load imb.: force 6.2% pme mesh/force 1.237 Step Time 47655000 95310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35117e+03 2.38267e+04 1.67591e+04 1.62271e+02 2.89022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34167e+04 -2.83384e+03 -1.48437e+05 5.51553e+02 -1.36146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50617e+04 -8.10843e+04 1.42431e+06 3.03140e+02 -2.45842e+02 Constr. rmsd 3.13092e-06 DD step 47659999 vol min/aver 0.358 load imb.: force 9.1% pme mesh/force 1.217 Step Time 47660000 95320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47050e+03 2.41718e+04 1.68011e+04 1.99450e+02 2.83142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32323e+04 -2.57956e+03 -1.48838e+05 5.59457e+02 -1.35616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48092e+04 -8.08066e+04 1.42454e+06 3.01750e+02 -3.29320e+02 Constr. rmsd 3.05755e-06 DD step 47664999 vol min/aver 0.311 load imb.: force 5.7% pme mesh/force 1.234 Step Time 47665000 95330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33841e+03 2.40163e+04 1.66651e+04 1.95643e+02 2.80597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30389e+04 -2.27216e+03 -1.49070e+05 5.88742e+02 -1.35771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41417e+04 -8.16295e+04 1.42464e+06 2.98075e+02 -4.53669e+02 Constr. rmsd 3.23354e-06 DD step 47669999 vol min/aver 0.361 load imb.: force 8.4% pme mesh/force 1.211 Step Time 47670000 95340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28947e+03 2.40145e+04 1.65485e+04 1.90522e+02 2.80637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31685e+04 -2.36776e+03 -1.49105e+05 5.84162e+02 -1.36208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46653e+04 -8.15425e+04 1.42493e+06 3.00958e+02 4.07824e+01 Constr. rmsd 3.12819e-06 DD step 47674999 vol min/aver 0.335 load imb.: force 5.8% pme mesh/force 1.224 Step Time 47675000 95350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19974e+03 2.45441e+04 1.66784e+04 1.90879e+02 2.75301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34857e+04 -1.63342e+03 -1.49756e+05 5.53417e+02 -1.35956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56656e+04 -8.02901e+04 1.42507e+06 3.06465e+02 3.86467e+02 Constr. rmsd 3.34485e-06 DD step 47679999 vol min/aver 0.380 load imb.: force 7.7% pme mesh/force 1.214 Step Time 47680000 95360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31421e+03 2.41573e+04 1.67531e+04 1.73919e+02 2.89122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35367e+04 -2.14688e+03 -1.48952e+05 5.72690e+02 -1.35774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52387e+04 -8.05350e+04 1.42533e+06 3.04114e+02 1.61020e+02 Constr. rmsd 3.23126e-06 DD step 47684999 vol min/aver 0.312 load imb.: force 9.0% pme mesh/force 1.178 Step Time 47685000 95370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41039e+03 2.42055e+04 1.66689e+04 2.02402e+02 2.73557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30989e+04 -2.64562e+03 -1.48791e+05 5.71059e+02 -1.35741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46605e+04 -8.10810e+04 1.42551e+06 3.00931e+02 1.39879e+02 Constr. rmsd 3.20266e-06 DD step 47689999 vol min/aver 0.380 load imb.: force 5.2% pme mesh/force 1.213 Step Time 47690000 95380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30695e+03 2.36823e+04 1.66909e+04 1.49458e+02 2.88125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31458e+04 -2.09525e+03 -1.49095e+05 5.74763e+02 -1.36050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53340e+04 -8.07164e+04 1.42557e+06 3.04640e+02 2.04067e+02 Constr. rmsd 3.15085e-06 DD step 47694999 vol min/aver 0.349 load imb.: force 5.1% pme mesh/force 1.224 Step Time 47695000 95390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26244e+03 2.39259e+04 1.67629e+04 1.76144e+02 2.86117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31305e+04 -2.27504e+03 -1.48508e+05 5.47628e+02 -1.35377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50628e+04 -8.03146e+04 1.42551e+06 3.03146e+02 1.78407e+02 Constr. rmsd 3.24820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47699999 vol min/aver 0.292! load imb.: force 5.3% pme mesh/force 1.195 Step Time 47700000 95400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36378e+03 2.38759e+04 1.66634e+04 1.45601e+02 2.73279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32179e+04 -2.37170e+03 -1.48268e+05 5.53244e+02 -1.35523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52821e+04 -8.02407e+04 1.42558e+06 3.04354e+02 -1.07759e+02 Constr. rmsd 3.17672e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47704999 vol min/aver 0.299! load imb.: force 5.4% pme mesh/force 1.235 Step Time 47705000 95410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44968e+03 2.41019e+04 1.69650e+04 1.47308e+02 2.75241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33645e+04 -2.51157e+03 -1.48379e+05 5.67592e+02 -1.35271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45675e+04 -8.07040e+04 1.42586e+06 3.00419e+02 -6.63530e+02 Constr. rmsd 3.27938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47709999 vol min/aver 0.295! load imb.: force 6.4% pme mesh/force 1.233 Step Time 47710000 95420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40235e+03 2.40390e+04 1.69168e+04 1.93797e+02 2.92269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34663e+04 -2.14071e+03 -1.48629e+05 6.07205e+02 -1.35154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43056e+04 -8.08480e+04 1.42608e+06 2.98978e+02 -1.28419e+02 Constr. rmsd 3.04068e-06 DD step 47714999 vol min/aver 0.307 load imb.: force 8.0% pme mesh/force 1.230 Step Time 47715000 95430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51379e+03 2.39444e+04 1.69748e+04 1.87815e+02 2.79492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36508e+04 -2.48507e+03 -1.48309e+05 5.65719e+02 -1.35464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55420e+04 -7.99218e+04 1.42618e+06 3.05785e+02 -2.15623e+02 Constr. rmsd 3.16941e-06 DD step 47719999 vol min/aver 0.332 load imb.: force 6.6% pme mesh/force 1.239 Step Time 47720000 95440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52686e+03 2.39162e+04 1.67547e+04 2.11165e+02 2.71745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32035e+04 -2.57068e+03 -1.48363e+05 6.03717e+02 -1.35408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50423e+04 -8.03653e+04 1.42646e+06 3.03033e+02 -1.44323e+02 Constr. rmsd 3.07952e-06 DD step 47724999 vol min/aver 0.363 load imb.: force 5.2% pme mesh/force 1.181 Step Time 47725000 95450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35908e+03 2.37060e+04 1.67850e+04 1.78035e+02 2.83529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32947e+04 -1.79523e+03 -1.49578e+05 5.84462e+02 -1.36220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50142e+04 -8.12054e+04 1.42654e+06 3.02879e+02 -4.36112e+02 Constr. rmsd 3.25516e-06 DD step 47729999 vol min/aver 0.380 load imb.: force 6.7% pme mesh/force 1.181 Step Time 47730000 95460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43018e+03 2.42222e+04 1.68367e+04 1.35635e+02 2.79378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36358e+04 -2.16021e+03 -1.48301e+05 6.01975e+02 -1.35076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53484e+04 -7.97279e+04 1.42674e+06 3.04719e+02 2.15389e+02 Constr. rmsd 3.26825e-06 DD step 47734999 vol min/aver 0.347 load imb.: force 7.0% pme mesh/force 1.227 Step Time 47735000 95470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36531e+03 2.37820e+04 1.65288e+04 1.80463e+02 2.69064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33384e+04 -2.95532e+03 -1.48025e+05 5.95435e+02 -1.36176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49716e+04 -8.12041e+04 1.42701e+06 3.02644e+02 -4.71887e+02 Constr. rmsd 3.24851e-06 DD step 47739999 vol min/aver 0.345 load imb.: force 4.6% pme mesh/force 1.218 Step Time 47740000 95480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31810e+03 2.32586e+04 1.65947e+04 1.52223e+02 2.76459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35910e+04 -1.51987e+03 -1.49586e+05 5.48664e+02 -1.37060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39121e+04 -8.31483e+04 1.42698e+06 2.96811e+02 5.66765e+02 Constr. rmsd 3.07682e-06 DD step 47744999 vol min/aver 0.318 load imb.: force 5.9% pme mesh/force 1.209 Step Time 47745000 95490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43017e+03 2.41034e+04 1.67128e+04 1.67714e+02 2.79578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32679e+04 -2.82932e+03 -1.47916e+05 5.72315e+02 -1.35231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49335e+04 -8.02980e+04 1.42732e+06 3.02434e+02 -2.97800e+01 Constr. rmsd 3.24788e-06 DD step 47749999 vol min/aver 0.333 load imb.: force 8.8% pme mesh/force 1.239 Step Time 47750000 95500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58896e+03 2.38113e+04 1.67631e+04 1.77360e+02 2.63494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35756e+04 -3.04143e+03 -1.48486e+05 5.75133e+02 -1.36552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47670e+04 -8.17850e+04 1.42756e+06 3.01517e+02 -9.09545e+02 Constr. rmsd 3.20837e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47754999 vol min/aver 0.325! load imb.: force 5.4% pme mesh/force 1.226 Step Time 47755000 95510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39189e+03 2.38444e+04 1.68000e+04 1.81509e+02 2.88387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36078e+04 -2.59759e+03 -1.48904e+05 5.19587e+02 -1.36488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50621e+04 -8.14263e+04 1.42762e+06 3.03143e+02 1.55859e+02 Constr. rmsd 3.19732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47759999 vol min/aver 0.321! load imb.: force 6.1% pme mesh/force 1.211 Step Time 47760000 95520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22033e+03 2.36176e+04 1.67939e+04 1.89311e+02 2.83140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34111e+04 -2.55769e+03 -1.48717e+05 5.84198e+02 -1.36449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49620e+04 -8.14868e+04 1.42754e+06 3.02592e+02 -1.27339e+01 Constr. rmsd 3.13297e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47764999 vol min/aver 0.300! load imb.: force 6.6% pme mesh/force 1.227 Step Time 47765000 95530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57076e+03 2.39358e+04 1.68100e+04 2.24907e+02 2.87091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32759e+04 -2.68814e+03 -1.47667e+05 5.44059e+02 -1.34675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56943e+04 -7.89804e+04 1.42778e+06 3.06623e+02 -4.39098e+01 Constr. rmsd 3.21586e-06 DD step 47769999 vol min/aver 0.329 load imb.: force 7.5% pme mesh/force 1.202 Step Time 47770000 95540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48244e+03 2.40863e+04 1.67669e+04 1.77292e+02 2.75811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34344e+04 -2.40868e+03 -1.48115e+05 6.49455e+02 -1.35038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51296e+04 -7.99080e+04 1.42793e+06 3.03514e+02 -7.61814e+02 Constr. rmsd 3.21393e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47774999 vol min/aver 0.317! load imb.: force 7.3% pme mesh/force 1.212 Step Time 47775000 95550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24367e+03 2.37467e+04 1.68893e+04 1.67430e+02 2.80460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34401e+04 -2.04611e+03 -1.49096e+05 5.82119e+02 -1.36148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43541e+04 -8.17943e+04 1.42814e+06 2.99245e+02 1.25954e+02 Constr. rmsd 3.12566e-06 DD step 47779999 vol min/aver 0.341 load imb.: force 5.1% pme mesh/force 1.217 Step Time 47780000 95560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35473e+03 2.38804e+04 1.70237e+04 1.55216e+02 2.92045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31450e+04 -2.61767e+03 -1.48439e+05 5.89681e+02 -1.35278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47141e+04 -8.05637e+04 1.42840e+06 3.01227e+02 2.93529e+00 Constr. rmsd 3.18674e-06 DD step 47784999 vol min/aver 0.484 load imb.: force 9.1% pme mesh/force 1.202 Step Time 47785000 95570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38046e+03 2.41969e+04 1.70146e+04 2.00410e+02 2.87223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32022e+04 -2.48771e+03 -1.48754e+05 6.13324e+02 -1.35166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54483e+04 -7.97173e+04 1.42839e+06 3.05269e+02 3.36077e+02 Constr. rmsd 3.15622e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47789999 vol min/aver 0.366! load imb.: force 6.5% pme mesh/force 1.225 Step Time 47790000 95580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43786e+03 2.39272e+04 1.68854e+04 1.72824e+02 2.80776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31422e+04 -2.13706e+03 -1.49182e+05 5.95486e+02 -1.35635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48586e+04 -8.07760e+04 1.42855e+06 3.02022e+02 3.86158e+02 Constr. rmsd 3.28703e-06 DD step 47794999 vol min/aver 0.337 load imb.: force 6.2% pme mesh/force 1.240 Step Time 47795000 95590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30437e+03 2.38681e+04 1.68162e+04 2.23437e+02 2.90657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31983e+04 -2.39218e+03 -1.48816e+05 5.72133e+02 -1.35716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50716e+04 -8.06445e+04 1.42869e+06 3.03195e+02 3.08956e+02 Constr. rmsd 3.33357e-06 DD step 47799999 vol min/aver 0.333 load imb.: force 5.5% pme mesh/force 1.228 Step Time 47800000 95600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42503e+03 2.43944e+04 1.67657e+04 1.82758e+02 2.88048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34527e+04 -1.88191e+03 -1.49714e+05 5.77271e+02 -1.35823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52157e+04 -8.06071e+04 1.42909e+06 3.03988e+02 8.35004e+01 Constr. rmsd 3.04048e-06 DD step 47804999 vol min/aver 0.384 load imb.: force 4.8% pme mesh/force 1.202 Step Time 47805000 95610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28694e+03 2.41593e+04 1.69443e+04 1.86328e+02 2.79969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30973e+04 -2.27496e+03 -1.49485e+05 5.97298e+02 -1.35884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42322e+04 -8.16516e+04 1.42924e+06 2.98573e+02 4.03104e+02 Constr. rmsd 3.16710e-06 DD step 47809999 vol min/aver 0.407 load imb.: force 6.8% pme mesh/force 1.228 Step Time 47810000 95620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33031e+03 2.41521e+04 1.69205e+04 1.80970e+02 2.85302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31890e+04 -2.25324e+03 -1.48594e+05 5.73673e+02 -1.35025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42710e+04 -8.07544e+04 1.42924e+06 2.98787e+02 2.36573e+02 Constr. rmsd 3.13242e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47814999 vol min/aver 0.352! load imb.: force 10.2% pme mesh/force 1.208 Step Time 47815000 95630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33734e+03 2.38311e+04 1.67768e+04 1.49135e+02 2.78795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29355e+04 -2.37300e+03 -1.49654e+05 6.13150e+02 -1.36467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49166e+04 -8.15502e+04 1.42947e+06 3.02341e+02 -9.41911e+01 Constr. rmsd 3.21793e-06 DD step 47819999 vol min/aver 0.337 load imb.: force 7.2% pme mesh/force 1.245 Step Time 47820000 95640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40039e+03 2.41480e+04 1.68479e+04 1.58540e+02 2.87388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34042e+04 -2.49238e+03 -1.48648e+05 5.72635e+02 -1.35544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47889e+04 -8.07547e+04 1.42935e+06 3.01638e+02 5.59068e+01 Constr. rmsd 3.10951e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47824999 vol min/aver 0.310! load imb.: force 6.6% pme mesh/force 1.201 Step Time 47825000 95650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34556e+03 2.36377e+04 1.68240e+04 1.90766e+02 2.83160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32757e+04 -2.02967e+03 -1.49290e+05 6.19786e+02 -1.36146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50331e+04 -8.11132e+04 1.42973e+06 3.02983e+02 1.61762e+02 Constr. rmsd 3.22724e-06 DD step 47829999 vol min/aver 0.366 load imb.: force 11.5% pme mesh/force 1.202 Step Time 47830000 95660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57102e+03 2.42695e+04 1.68811e+04 1.61213e+02 2.80314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34360e+04 -3.00561e+03 -1.47776e+05 5.46667e+02 -1.34985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54157e+04 -7.95696e+04 1.42967e+06 3.05089e+02 -2.87946e+02 Constr. rmsd 3.31816e-06 DD step 47834999 vol min/aver 0.360 load imb.: force 7.0% pme mesh/force 1.239 Step Time 47835000 95670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40071e+03 2.35617e+04 1.68136e+04 1.71760e+02 2.81704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32459e+04 -1.69016e+03 -1.50147e+05 5.81625e+02 -1.36736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42136e+04 -8.25224e+04 1.43019e+06 2.98471e+02 3.83929e+02 Constr. rmsd 3.15880e-06 DD step 47839999 vol min/aver 0.325 load imb.: force 5.5% pme mesh/force 1.185 Step Time 47840000 95680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41560e+03 2.37056e+04 1.69894e+04 1.48578e+02 2.85217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37172e+04 -2.88347e+03 -1.48129e+05 5.83490e+02 -1.36035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41147e+04 -8.19198e+04 1.43007e+06 2.97927e+02 -4.23981e+02 Constr. rmsd 3.12820e-06 DD step 47844999 vol min/aver 0.339 load imb.: force 8.6% pme mesh/force 1.170 Step Time 47845000 95690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25078e+03 2.38231e+04 1.68790e+04 1.94268e+02 2.90623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33706e+04 -2.64595e+03 -1.48987e+05 5.57546e+02 -1.36393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49574e+04 -8.14357e+04 1.43031e+06 3.02566e+02 3.51490e+02 Constr. rmsd 3.12655e-06 DD step 47849999 vol min/aver 0.374 load imb.: force 10.2% pme mesh/force 1.253 Step Time 47850000 95700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52668e+03 2.41466e+04 1.71101e+04 1.48121e+02 2.85467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34683e+04 -2.73677e+03 -1.48322e+05 5.88637e+02 -1.35152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50482e+04 -8.01042e+04 1.43044e+06 3.03066e+02 -2.16069e+02 Constr. rmsd 3.11445e-06 DD step 47854999 vol min/aver 0.397 load imb.: force 6.2% pme mesh/force 1.240 Step Time 47855000 95710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39377e+03 2.38198e+04 1.69085e+04 1.66444e+02 2.81332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37621e+04 -2.34359e+03 -1.48417e+05 5.78567e+02 -1.35842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45333e+04 -8.13089e+04 1.43057e+06 3.00231e+02 -2.30351e+01 Constr. rmsd 3.20709e-06 DD step 47859999 vol min/aver 0.349 load imb.: force 5.7% pme mesh/force 1.245 Step Time 47860000 95720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41866e+03 2.38633e+04 1.69253e+04 1.45843e+02 2.85127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32625e+04 -2.09589e+03 -1.49502e+05 5.70995e+02 -1.36085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45138e+04 -8.15711e+04 1.43074e+06 3.00123e+02 -8.72909e+01 Constr. rmsd 3.10503e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47864999 vol min/aver 0.328! load imb.: force 6.7% pme mesh/force 1.201 Step Time 47865000 95730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28679e+03 2.41679e+04 1.67645e+04 1.67829e+02 2.74327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34295e+04 -2.47748e+03 -1.48081e+05 6.03699e+02 -1.35254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49762e+04 -8.02779e+04 1.43077e+06 3.02670e+02 -2.27417e+02 Constr. rmsd 3.18558e-06 DD step 47869999 vol min/aver 0.351 load imb.: force 5.1% pme mesh/force 1.220 Step Time 47870000 95740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38322e+03 2.37016e+04 1.70065e+04 1.58124e+02 2.88268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31107e+04 -2.56468e+03 -1.48486e+05 5.57550e+02 -1.35472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50464e+04 -8.04253e+04 1.43097e+06 3.03056e+02 -5.10008e+00 Constr. rmsd 3.26474e-06 DD step 47874999 vol min/aver 0.397 load imb.: force 7.8% pme mesh/force 1.216 Step Time 47875000 95750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37796e+03 2.40320e+04 1.68028e+04 1.59404e+02 2.83188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33906e+04 -2.02522e+03 -1.49424e+05 6.12128e+02 -1.36024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46926e+04 -8.13314e+04 1.43128e+06 3.01108e+02 3.76243e+02 Constr. rmsd 3.11611e-06 DD step 47879999 vol min/aver 0.519 load imb.: force 10.7% pme mesh/force 1.248 Step Time 47880000 95760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39471e+03 2.42238e+04 1.67966e+04 1.94545e+02 2.82326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30976e+04 -2.53311e+03 -1.48009e+05 5.85591e+02 -1.34621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51050e+04 -7.95162e+04 1.43127e+06 3.03378e+02 -2.64729e+02 Constr. rmsd 3.20016e-06 DD step 47884999 vol min/aver 0.369 load imb.: force 7.6% pme mesh/force 1.215 Step Time 47885000 95770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29063e+03 2.44846e+04 1.68728e+04 1.59293e+02 2.85077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30376e+04 -2.06068e+03 -1.49948e+05 5.39386e+02 -1.35849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51113e+04 -8.07372e+04 1.43170e+06 3.03413e+02 3.77909e+02 Constr. rmsd 3.16603e-06 DD step 47889999 vol min/aver 0.389 load imb.: force 5.9% pme mesh/force 1.206 Step Time 47890000 95780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58642e+03 2.46014e+04 1.68524e+04 1.95353e+02 2.88273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29440e+04 -1.78801e+03 -1.49584e+05 5.51765e+02 -1.34646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48613e+04 -7.97844e+04 1.43177e+06 3.02037e+02 8.75146e+01 Constr. rmsd 3.10098e-06 DD step 47894999 vol min/aver 0.440 load imb.: force 5.6% pme mesh/force 1.207 Step Time 47895000 95790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43094e+03 2.40689e+04 1.64876e+04 1.61086e+02 2.78885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28963e+04 -2.47662e+03 -1.48863e+05 5.58342e+02 -1.35740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54233e+04 -8.03170e+04 1.43192e+06 3.05131e+02 -2.83214e+02 Constr. rmsd 3.26847e-06 DD step 47899999 vol min/aver 0.396 load imb.: force 6.7% pme mesh/force 1.215 Step Time 47900000 95800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38408e+03 2.42564e+04 1.67240e+04 1.74931e+02 2.70252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33179e+04 -2.57097e+03 -1.48684e+05 5.93198e+02 -1.35737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50915e+04 -8.06460e+04 1.43197e+06 3.03304e+02 -1.96144e+02 Constr. rmsd 3.08973e-06 DD step 47904999 vol min/aver 0.386 load imb.: force 8.9% pme mesh/force 1.183 Step Time 47905000 95810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28767e+03 2.37740e+04 1.67004e+04 1.40490e+02 2.82451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29245e+04 -2.50191e+03 -1.48797e+05 5.97241e+02 -1.35899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49969e+04 -8.09021e+04 1.43218e+06 3.02783e+02 1.51734e+02 Constr. rmsd 3.17903e-06 DD step 47909999 vol min/aver 0.389 load imb.: force 9.0% pme mesh/force 1.220 Step Time 47910000 95820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42605e+03 2.39167e+04 1.67699e+04 1.73505e+02 2.84573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32933e+04 -2.24757e+03 -1.48202e+05 5.99690e+02 -1.35011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52009e+04 -7.98105e+04 1.43229e+06 3.03907e+02 -1.29159e+02 Constr. rmsd 3.16502e-06 DD step 47914999 vol min/aver 0.355 load imb.: force 8.1% pme mesh/force 1.203 Step Time 47915000 95830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38587e+03 2.42741e+04 1.68227e+04 1.47884e+02 2.81867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32451e+04 -2.61155e+03 -1.48104e+05 5.76619e+02 -1.34935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48854e+04 -8.00497e+04 1.43254e+06 3.02170e+02 5.97482e+01 Constr. rmsd 3.14339e-06 DD step 47919999 vol min/aver 0.330 load imb.: force 8.2% pme mesh/force 1.188 Step Time 47920000 95840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73394e+03 2.42359e+04 1.68176e+04 1.34731e+02 2.81671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32920e+04 -2.09314e+03 -1.48451e+05 5.83987e+02 -1.34513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50885e+04 -7.94246e+04 1.43275e+06 3.03288e+02 -1.25304e+02 Constr. rmsd 3.08704e-06 DD step 47924999 vol min/aver 0.337 load imb.: force 8.2% pme mesh/force 1.214 Step Time 47925000 95850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17556e+03 2.41167e+04 1.68327e+04 1.56576e+02 2.80301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34786e+04 -1.88419e+03 -1.49657e+05 6.01230e+02 -1.36334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47331e+04 -8.16007e+04 1.43276e+06 3.01331e+02 4.65431e+01 Constr. rmsd 2.99618e-06 DD step 47929999 vol min/aver 0.351 load imb.: force 6.5% pme mesh/force 1.208 Step Time 47930000 95860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32858e+03 2.41551e+04 1.69889e+04 1.82909e+02 2.80697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30874e+04 -3.38892e+03 -1.47690e+05 5.68624e+02 -1.35135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52154e+04 -7.99199e+04 1.43275e+06 3.03986e+02 -7.11424e+02 Constr. rmsd 3.15961e-06 DD step 47934999 vol min/aver 0.339 load imb.: force 6.8% pme mesh/force 1.218 Step Time 47935000 95870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41152e+03 2.41042e+04 1.69180e+04 1.60396e+02 2.76801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30540e+04 -2.77738e+03 -1.47605e+05 5.78918e+02 -1.34496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53504e+04 -7.91453e+04 1.43289e+06 3.04729e+02 -1.44958e+02 Constr. rmsd 3.32269e-06 DD step 47939999 vol min/aver 0.314 load imb.: force 8.6% pme mesh/force 1.269 Step Time 47940000 95880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37020e+03 2.36304e+04 1.68168e+04 1.54591e+02 2.79388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30800e+04 -2.25973e+03 -1.48860e+05 6.03753e+02 -1.35831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52159e+04 -8.06147e+04 1.43309e+06 3.03989e+02 -1.63827e+02 Constr. rmsd 3.13252e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47944999 vol min/aver 0.309! load imb.: force 6.8% pme mesh/force 1.234 Step Time 47945000 95890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27924e+03 2.42149e+04 1.70392e+04 1.87615e+02 2.88077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30525e+04 -2.58567e+03 -1.48645e+05 5.70488e+02 -1.35111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59832e+04 -7.91274e+04 1.43350e+06 3.08214e+02 4.20806e+02 Constr. rmsd 3.29552e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47949999 vol min/aver 0.295! load imb.: force 6.1% pme mesh/force 1.221 Step Time 47950000 95900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26948e+03 2.40144e+04 1.69576e+04 1.69105e+02 2.85678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30622e+04 -2.70345e+03 -1.48244e+05 5.84142e+02 -1.35158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52926e+04 -7.98651e+04 1.43357e+06 3.04411e+02 -1.62025e+02 Constr. rmsd 3.11226e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 47954999 vol min/aver 0.314! load imb.: force 9.2% pme mesh/force 1.213 Step Time 47955000 95910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49854e+03 2.36501e+04 1.68971e+04 1.74137e+02 2.80838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33293e+04 -2.36368e+03 -1.49120e+05 5.76555e+02 -1.36208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46689e+04 -8.15391e+04 1.43387e+06 3.00978e+02 -1.26076e+02 Constr. rmsd 3.06716e-06 DD step 47959999 vol min/aver 0.328 load imb.: force 9.7% pme mesh/force 1.192 Step Time 47960000 95920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38498e+03 2.41376e+04 1.70604e+04 1.98645e+02 2.86319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32608e+04 -2.19133e+03 -1.48741e+05 5.49285e+02 -1.34999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50402e+04 -7.99583e+04 1.43373e+06 3.03022e+02 2.31054e+02 Constr. rmsd 3.35872e-06 DD step 47964999 vol min/aver 0.323 load imb.: force 7.4% pme mesh/force 1.262 Step Time 47965000 95930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18735e+03 2.36734e+04 1.68249e+04 1.45942e+02 2.85301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31365e+04 -2.50822e+03 -1.48867e+05 5.81466e+02 -1.36246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50518e+04 -8.11940e+04 1.43353e+06 3.03086e+02 -4.97622e+02 Constr. rmsd 3.06969e-06 DD step 47969999 vol min/aver 0.317 load imb.: force 7.6% pme mesh/force 1.225 Step Time 47970000 95940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48523e+03 2.45242e+04 1.69028e+04 1.38775e+02 2.75703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34138e+04 -1.94013e+03 -1.49161e+05 6.20030e+02 -1.35087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43310e+04 -8.07556e+04 1.43388e+06 2.99117e+02 -1.91470e+02 Constr. rmsd 3.29354e-06 DD step 47974999 vol min/aver 0.333 load imb.: force 7.9% pme mesh/force 1.215 Step Time 47975000 95950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46869e+03 2.41599e+04 1.69840e+04 1.65189e+02 2.78078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31524e+04 -2.18956e+03 -1.49114e+05 5.89192e+02 -1.35309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57001e+04 -7.96085e+04 1.43427e+06 3.06655e+02 7.82406e+01 Constr. rmsd 3.37081e-06 DD step 47979999 vol min/aver 0.340 load imb.: force 4.8% pme mesh/force 1.215 Step Time 47980000 95960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34844e+03 2.40220e+04 1.67272e+04 1.85219e+02 2.82077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30468e+04 -2.62166e+03 -1.49312e+05 5.55817e+02 -1.36321e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50978e+04 -8.12235e+04 1.43447e+06 3.03339e+02 2.68546e+02 Constr. rmsd 3.15266e-06 DD step 47984999 vol min/aver 0.365 load imb.: force 8.0% pme mesh/force 1.232 Step Time 47985000 95970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39648e+03 2.43801e+04 1.68532e+04 1.65948e+02 2.79582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31637e+04 -1.75469e+03 -1.49322e+05 5.87510e+02 -1.35061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54964e+04 -7.95645e+04 1.43466e+06 3.05534e+02 -1.48273e+02 Constr. rmsd 3.21191e-06 DD step 47989999 vol min/aver 0.359 load imb.: force 4.5% pme mesh/force 1.250 Step Time 47990000 95980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29252e+03 2.38319e+04 1.66672e+04 1.43351e+02 2.80928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30916e+04 -2.28233e+03 -1.49460e+05 5.68623e+02 -1.36521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39799e+04 -8.25407e+04 1.43477e+06 2.97185e+02 -1.63624e+02 Constr. rmsd 3.20297e-06 DD step 47994999 vol min/aver 0.367 load imb.: force 16.4% pme mesh/force 1.100 Step Time 47995000 95990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39263e+03 2.40947e+04 1.69814e+04 1.80475e+02 2.76727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29375e+04 -2.31608e+03 -1.49363e+05 5.66898e+02 -1.35633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46746e+04 -8.09589e+04 1.43507e+06 3.01009e+02 3.39365e+02 Constr. rmsd 3.38414e-06 DD step 47999999 vol min/aver 0.313 load imb.: force 7.3% pme mesh/force 1.216 Step Time 48000000 96000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37773e+03 2.38252e+04 1.68101e+04 2.03986e+02 2.81645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29131e+04 -1.76327e+03 -1.50107e+05 5.44257e+02 -1.36205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47619e+04 -8.14433e+04 1.43508e+06 3.01490e+02 1.17224e+02 Constr. rmsd 3.33810e-06 DD step 48004999 vol min/aver 0.304 load imb.: force 8.2% pme mesh/force 1.221 Step Time 48005000 96010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48618e+03 2.41804e+04 1.67074e+04 1.33967e+02 2.84468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29773e+04 -2.45632e+03 -1.48637e+05 5.68713e+02 -1.35149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53758e+04 -7.97732e+04 1.43529e+06 3.04869e+02 1.97760e+02 Constr. rmsd 3.24398e-06 DD step 48009999 vol min/aver 0.348 load imb.: force 9.1% pme mesh/force 1.193 Step Time 48010000 96020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33072e+03 2.38190e+04 1.67572e+04 1.58816e+02 2.70061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32774e+04 -2.45462e+03 -1.48813e+05 5.55831e+02 -1.36223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55745e+04 -8.06488e+04 1.43533e+06 3.05963e+02 -1.23458e+02 Constr. rmsd 3.20512e-06 DD step 48014999 vol min/aver 0.343 load imb.: force 5.6% pme mesh/force 1.201 Step Time 48015000 96030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43653e+03 2.41023e+04 1.66948e+04 1.82824e+02 2.79208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34738e+04 -1.92658e+03 -1.49416e+05 5.57254e+02 -1.36050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55624e+04 -8.04879e+04 1.43539e+06 3.05897e+02 1.11743e+02 Constr. rmsd 3.20400e-06 DD step 48019999 vol min/aver 0.330 load imb.: force 4.9% pme mesh/force 1.177 Step Time 48020000 96040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40397e+03 2.39696e+04 1.67752e+04 1.75706e+02 2.82307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33362e+04 -2.23197e+03 -1.48147e+05 5.86860e+02 -1.34981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50237e+04 -7.99572e+04 1.43559e+06 3.02931e+02 -1.53950e+02 Constr. rmsd 3.24044e-06 DD step 48024999 vol min/aver 0.371 load imb.: force 6.9% pme mesh/force 1.154 Step Time 48025000 96050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07938e+03 2.40188e+04 1.67753e+04 1.84721e+02 2.84762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31815e+04 -2.64271e+03 -1.48314e+05 6.10850e+02 -1.35622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49213e+04 -8.07004e+04 1.43574e+06 3.02367e+02 1.74352e+02 Constr. rmsd 3.25438e-06 DD step 48029999 vol min/aver 0.374 load imb.: force 4.8% pme mesh/force 1.169 Step Time 48030000 96060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36373e+03 2.40827e+04 1.66178e+04 1.34633e+02 2.78689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28424e+04 -1.99881e+03 -1.48356e+05 5.80472e+02 -1.34631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53165e+04 -7.93146e+04 1.43571e+06 3.04543e+02 3.22329e+02 Constr. rmsd 3.19872e-06 DD step 48034999 vol min/aver 0.401 load imb.: force 6.9% pme mesh/force 1.237 Step Time 48035000 96070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28633e+03 2.38552e+04 1.67231e+04 1.57909e+02 2.76667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30085e+04 -2.41319e+03 -1.48966e+05 6.03432e+02 -1.35995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48998e+04 -8.10956e+04 1.43609e+06 3.02249e+02 -3.70407e+02 Constr. rmsd 3.06406e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48039999 vol min/aver 0.367! load imb.: force 7.6% pme mesh/force 1.217 Step Time 48040000 96080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23589e+03 2.38955e+04 1.69063e+04 2.20833e+02 2.88915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31074e+04 -2.46271e+03 -1.48765e+05 6.04011e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55796e+04 -8.00036e+04 1.43619e+06 3.05992e+02 -3.49984e+02 Constr. rmsd 3.18333e-06 DD step 48044999 vol min/aver 0.328 load imb.: force 6.4% pme mesh/force 1.229 Step Time 48045000 96090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54124e+03 2.38588e+04 1.67580e+04 1.46245e+02 2.90087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30409e+04 -2.28301e+03 -1.48806e+05 5.97459e+02 -1.35328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61619e+04 -7.91657e+04 1.43659e+06 3.09197e+02 3.02017e+02 Constr. rmsd 3.26664e-06 DD step 48049999 vol min/aver 0.364 load imb.: force 21.5% pme mesh/force 1.060 Step Time 48050000 96100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45491e+03 2.40653e+04 1.68889e+04 1.68456e+02 2.86043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31946e+04 -2.22184e+03 -1.48863e+05 6.03458e+02 -1.35238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42894e+04 -8.09482e+04 1.43664e+06 2.98888e+02 -9.44610e+01 Constr. rmsd 3.16377e-06 DD step 48054999 vol min/aver 0.380 load imb.: force 7.2% pme mesh/force 1.200 Step Time 48055000 96110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26844e+03 2.35528e+04 1.67365e+04 1.88373e+02 2.84420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29601e+04 -1.72892e+03 -1.50332e+05 5.63103e+02 -1.36867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40455e+04 -8.28218e+04 1.43690e+06 2.97546e+02 1.69823e+02 Constr. rmsd 3.01525e-06 DD step 48059999 vol min/aver 0.366 load imb.: force 4.8% pme mesh/force 1.239 Step Time 48060000 96120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24585e+03 2.40202e+04 1.67570e+04 1.81801e+02 2.81153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32740e+04 -2.42455e+03 -1.48454e+05 6.01616e+02 -1.35535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47752e+04 -8.07595e+04 1.43693e+06 3.01563e+02 3.59123e+02 Constr. rmsd 3.16817e-06 DD step 48064999 vol min/aver 0.339 load imb.: force 8.2% pme mesh/force 1.216 Step Time 48065000 96130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54535e+03 2.38097e+04 1.68125e+04 1.87685e+02 2.76998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31129e+04 -2.38878e+03 -1.48808e+05 6.05713e+02 -1.35579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48287e+04 -8.07503e+04 1.43721e+06 3.01857e+02 -1.94729e+02 Constr. rmsd 3.16779e-06 DD step 48069999 vol min/aver 0.313 load imb.: force 8.8% pme mesh/force 1.191 Step Time 48070000 96140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34870e+03 2.40264e+04 1.67767e+04 1.67948e+02 2.78892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28817e+04 -2.40895e+03 -1.49087e+05 5.30518e+02 -1.35738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45204e+04 -8.12179e+04 1.43720e+06 3.00160e+02 -1.13883e+01 Constr. rmsd 3.20497e-06 DD step 48074999 vol min/aver 0.335 load imb.: force 7.4% pme mesh/force 1.185 Step Time 48075000 96150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28206e+03 2.43289e+04 1.66816e+04 1.72345e+02 2.85682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29678e+04 -2.38922e+03 -1.48977e+05 5.75295e+02 -1.35437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47864e+04 -8.06502e+04 1.43751e+06 3.01625e+02 6.00531e+02 Constr. rmsd 3.18952e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48079999 vol min/aver 0.303! load imb.: force 3.9% pme mesh/force 1.233 Step Time 48080000 96160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37406e+03 2.32758e+04 1.68886e+04 1.91341e+02 2.82297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30217e+04 -2.71976e+03 -1.48876e+05 5.42939e+02 -1.36522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46184e+04 -8.19036e+04 1.43758e+06 3.00699e+02 -1.40470e+02 Constr. rmsd 3.19353e-06 DD step 48084999 vol min/aver 0.314 load imb.: force 7.1% pme mesh/force 1.223 Step Time 48085000 96170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25494e+03 2.39672e+04 1.68084e+04 2.03063e+02 2.79857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30750e+04 -2.31444e+03 -1.49349e+05 6.04529e+02 -1.36101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48452e+04 -8.12562e+04 1.43787e+06 3.01948e+02 -2.08691e+02 Constr. rmsd 3.07766e-06 DD step 48089999 vol min/aver 0.408 load imb.: force 7.3% pme mesh/force 1.201 Step Time 48090000 96180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59942e+03 2.41455e+04 1.67637e+04 2.12838e+02 2.76293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33378e+04 -1.98943e+03 -1.49408e+05 5.80171e+02 -1.35671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57082e+04 -7.99624e+04 1.43781e+06 3.06699e+02 -3.19708e+02 Constr. rmsd 3.36313e-06 DD step 48094999 vol min/aver 0.385 load imb.: force 5.2% pme mesh/force 1.206 Step Time 48095000 96190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36475e+03 2.39880e+04 1.69239e+04 1.82042e+02 2.86134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28268e+04 -2.42245e+03 -1.48934e+05 5.48140e+02 -1.35315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57849e+04 -7.95300e+04 1.43795e+06 3.07122e+02 -4.57839e+01 Constr. rmsd 3.15813e-06 DD step 48099999 vol min/aver 0.365 load imb.: force 9.7% pme mesh/force 1.210 Step Time 48100000 96200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30749e+03 2.37422e+04 1.67501e+04 1.75590e+02 2.89952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28078e+04 -1.62533e+03 -1.49336e+05 5.81124e+02 -1.35313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50868e+04 -8.02263e+04 1.43794e+06 3.03278e+02 3.53297e+02 Constr. rmsd 3.30663e-06 DD step 48104999 vol min/aver 0.376 load imb.: force 25.5% pme mesh/force 1.022 Step Time 48105000 96210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59294e+03 2.38737e+04 1.67962e+04 1.63657e+02 2.77764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30291e+04 -2.09254e+03 -1.48870e+05 5.61167e+02 -1.35226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53230e+04 -7.99031e+04 1.43826e+06 3.04579e+02 -2.58891e+02 Constr. rmsd 3.29682e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48109999 vol min/aver 0.326! load imb.: force 7.8% pme mesh/force 1.172 Step Time 48110000 96220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32584e+03 2.40720e+04 1.67155e+04 1.66672e+02 2.86532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28206e+04 -2.14761e+03 -1.49231e+05 5.70026e+02 -1.35484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48362e+04 -8.06476e+04 1.43827e+06 3.01899e+02 2.70959e+02 Constr. rmsd 3.21458e-06 DD step 48114999 vol min/aver 0.317 load imb.: force 6.0% pme mesh/force 1.201 Step Time 48115000 96230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38963e+03 2.39369e+04 1.66877e+04 1.55667e+02 2.89190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27008e+04 -2.16824e+03 -1.48358e+05 5.30488e+02 -1.34635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57178e+04 -7.89173e+04 1.43851e+06 3.06752e+02 8.35834e+01 Constr. rmsd 3.32690e-06 DD step 48119999 vol min/aver 0.348 load imb.: force 7.7% pme mesh/force 1.218 Step Time 48120000 96240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40280e+03 2.38054e+04 1.66301e+04 1.71339e+02 2.75220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29696e+04 -1.96263e+03 -1.49182e+05 5.71898e+02 -1.35781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45567e+04 -8.12243e+04 1.43864e+06 3.00360e+02 -4.80223e+02 Constr. rmsd 3.06097e-06 DD step 48124999 vol min/aver 0.396 load imb.: force 4.7% pme mesh/force 1.203 Step Time 48125000 96250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39845e+03 2.39160e+04 1.67150e+04 2.02732e+02 2.82462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31622e+04 -2.05715e+03 -1.48857e+05 5.98000e+02 -1.35421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49792e+04 -8.04419e+04 1.43893e+06 3.02686e+02 -8.44775e+01 Constr. rmsd 3.10501e-06 DD step 48129999 vol min/aver 0.374 load imb.: force 5.7% pme mesh/force 1.220 Step Time 48130000 96260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60162e+03 2.40811e+04 1.66164e+04 1.56315e+02 2.69926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31453e+04 -2.23030e+03 -1.48405e+05 5.92753e+02 -1.35034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54932e+04 -7.95404e+04 1.43905e+06 3.05516e+02 8.90430e+01 Constr. rmsd 3.02808e-06 DD step 48134999 vol min/aver 0.430 load imb.: force 3.9% pme mesh/force 1.255 Step Time 48135000 96270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22190e+03 2.40637e+04 1.67109e+04 1.72113e+02 2.79375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31715e+04 -2.31889e+03 -1.48358e+05 5.71859e+02 -1.35314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51902e+04 -8.01242e+04 1.43915e+06 3.03848e+02 -1.01665e+02 Constr. rmsd 3.20958e-06 DD step 48139999 vol min/aver 0.438 load imb.: force 4.1% pme mesh/force 1.221 Step Time 48140000 96280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27421e+03 2.39740e+04 1.67220e+04 1.62319e+02 2.86609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33535e+04 -2.07181e+03 -1.49924e+05 5.42739e+02 -1.36808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45672e+04 -8.22405e+04 1.43948e+06 3.00418e+02 -2.92208e+02 Constr. rmsd 3.03799e-06 DD step 48144999 vol min/aver 0.349 load imb.: force 6.5% pme mesh/force 1.250 Step Time 48145000 96290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38300e+03 2.42452e+04 1.67671e+04 1.50316e+02 2.77202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30823e+04 -2.91324e+03 -1.48195e+05 5.81367e+02 -1.35292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49788e+04 -8.03132e+04 1.43965e+06 3.02684e+02 -7.99024e+00 Constr. rmsd 3.14907e-06 DD step 48149999 vol min/aver 0.339 load imb.: force 5.7% pme mesh/force 1.169 Step Time 48150000 96300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19658e+03 2.38226e+04 1.66214e+04 1.77697e+02 2.78410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32321e+04 -2.28225e+03 -1.49221e+05 5.79636e+02 -1.36553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43702e+04 -8.21826e+04 1.43965e+06 2.99333e+02 -1.63808e+02 Constr. rmsd 3.32158e-06 DD step 48154999 vol min/aver 0.325 load imb.: force 7.7% pme mesh/force 1.213 Step Time 48155000 96310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37485e+03 2.37347e+04 1.66050e+04 1.73487e+02 2.82270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32089e+04 -2.76052e+03 -1.48533e+05 5.63647e+02 -1.36228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55616e+04 -8.06663e+04 1.44002e+06 3.05893e+02 3.13054e+02 Constr. rmsd 3.34537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48159999 vol min/aver 0.303! load imb.: force 7.1% pme mesh/force 1.310 Step Time 48160000 96320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34555e+03 2.41638e+04 1.67157e+04 1.64864e+02 2.89043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30233e+04 -1.87072e+03 -1.50173e+05 5.64123e+02 -1.36223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51267e+04 -8.10960e+04 1.44008e+06 3.03498e+02 3.51603e+02 Constr. rmsd 3.25790e-06 DD step 48164999 vol min/aver 0.330 load imb.: force 6.4% pme mesh/force 1.190 Step Time 48165000 96330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26232e+03 2.41675e+04 1.68841e+04 1.55601e+02 2.82410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31652e+04 -2.09361e+03 -1.49710e+05 5.78540e+02 -1.36097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46097e+04 -8.14873e+04 1.44031e+06 3.00652e+02 -7.03491e-01 Constr. rmsd 3.13263e-06 DD step 48169999 vol min/aver 0.339 load imb.: force 7.4% pme mesh/force 1.214 Step Time 48170000 96340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67933e+03 2.37317e+04 1.67044e+04 2.09591e+02 2.76904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32124e+04 -2.14668e+03 -1.48709e+05 5.78092e+02 -1.35396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55805e+04 -7.98150e+04 1.44013e+06 3.05997e+02 -5.39318e+02 Constr. rmsd 3.30639e-06 DD step 48174999 vol min/aver 0.437 load imb.: force 7.4% pme mesh/force 1.203 Step Time 48175000 96350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31858e+03 2.36040e+04 1.67207e+04 1.60197e+02 2.80180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32591e+04 -2.14930e+03 -1.49712e+05 5.63469e+02 -1.36952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45721e+04 -8.23801e+04 1.44060e+06 3.00444e+02 -1.28527e+02 Constr. rmsd 3.19938e-06 DD step 48179999 vol min/aver 0.356 load imb.: force 6.4% pme mesh/force 1.196 Step Time 48180000 96360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32326e+03 2.41309e+04 1.67213e+04 1.91974e+02 2.71223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33576e+04 -2.92412e+03 -1.49235e+05 6.04677e+02 -1.36832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42813e+04 -8.25509e+04 1.44074e+06 2.98844e+02 -1.89556e+02 Constr. rmsd 3.14959e-06 DD step 48184999 vol min/aver 0.360 load imb.: force 7.1% pme mesh/force 1.201 Step Time 48185000 96370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49159e+03 2.41490e+04 1.65788e+04 1.70039e+02 2.69001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32257e+04 -2.28053e+03 -1.49508e+05 5.78041e+02 -1.36357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45632e+04 -8.17940e+04 1.44075e+06 3.00396e+02 -4.68948e+02 Constr. rmsd 3.27833e-06 DD step 48189999 vol min/aver 0.330 load imb.: force 9.9% pme mesh/force 1.194 Step Time 48190000 96380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35058e+03 2.34853e+04 1.67332e+04 1.76046e+02 2.80123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33130e+04 -1.80977e+03 -1.49483e+05 5.58212e+02 -1.36502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50832e+04 -8.14184e+04 1.44087e+06 3.03258e+02 -4.38476e+02 Constr. rmsd 3.19103e-06 DD step 48194999 vol min/aver 0.341 load imb.: force 7.5% pme mesh/force 1.189 Step Time 48195000 96390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43277e+03 2.39278e+04 1.66988e+04 1.98296e+02 2.72887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30871e+04 -1.90080e+03 -1.50007e+05 5.74243e+02 -1.36435e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49516e+04 -8.14830e+04 1.44099e+06 3.02534e+02 -2.12882e+01 Constr. rmsd 3.14839e-06 DD step 48199999 vol min/aver 0.370 load imb.: force 6.9% pme mesh/force 1.203 Step Time 48200000 96400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48864e+03 2.41306e+04 1.68883e+04 1.61432e+02 2.87868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37353e+04 -2.13218e+03 -1.48558e+05 5.63686e+02 -1.35314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46661e+04 -8.06477e+04 1.44138e+06 3.00962e+02 -1.94560e+02 Constr. rmsd 3.21868e-06 DD step 48204999 vol min/aver 0.347 load imb.: force 5.6% pme mesh/force 1.251 Step Time 48205000 96410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39120e+03 2.38291e+04 1.68931e+04 1.68643e+02 2.89485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30831e+04 -2.23341e+03 -1.49070e+05 5.62450e+02 -1.35647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52406e+04 -8.04067e+04 1.44118e+06 3.04125e+02 5.30693e+01 Constr. rmsd 3.34977e-06 DD step 48209999 vol min/aver 0.367 load imb.: force 6.7% pme mesh/force 1.245 Step Time 48210000 96420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16518e+03 2.43079e+04 1.66915e+04 1.84967e+02 2.80421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31457e+04 -2.92039e+03 -1.48017e+05 5.91504e+02 -1.35338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52680e+04 -8.00702e+04 1.44155e+06 3.04276e+02 -1.77637e+02 Constr. rmsd 3.22563e-06 DD step 48214999 vol min/aver 0.324 load imb.: force 7.1% pme mesh/force 1.244 Step Time 48215000 96430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48648e+03 2.35397e+04 1.66828e+04 1.32478e+02 2.89038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32164e+04 -2.41813e+03 -1.48452e+05 6.00468e+02 -1.35754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49702e+04 -8.07839e+04 1.44151e+06 3.02636e+02 7.27706e+01 Constr. rmsd 3.15937e-06 DD step 48219999 vol min/aver 0.365 load imb.: force 7.6% pme mesh/force 1.218 Step Time 48220000 96440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59717e+03 2.41287e+04 1.66406e+04 1.76070e+02 2.69443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36644e+04 -1.43822e+03 -1.49233e+05 5.90525e+02 -1.35508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57701e+04 -7.97379e+04 1.44170e+06 3.07040e+02 -1.11333e+02 Constr. rmsd 3.17107e-06 DD step 48224999 vol min/aver 0.363 load imb.: force 6.3% pme mesh/force 1.228 Step Time 48225000 96450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45390e+03 2.40475e+04 1.68252e+04 1.48143e+02 2.99370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32332e+04 -1.65795e+03 -1.49348e+05 5.60605e+02 -1.35210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55594e+04 -7.96505e+04 1.44203e+06 3.05880e+02 7.72733e+02 Constr. rmsd 3.05292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48229999 vol min/aver 0.332! load imb.: force 7.3% pme mesh/force 1.179 Step Time 48230000 96460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35817e+03 2.38828e+04 1.67769e+04 1.47128e+02 2.82552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35584e+04 -1.81400e+03 -1.49283e+05 5.82277e+02 -1.36082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50522e+04 -8.10301e+04 1.44213e+06 3.03088e+02 -1.89827e+02 Constr. rmsd 3.07019e-06 DD step 48234999 vol min/aver 0.341 load imb.: force 6.6% pme mesh/force 1.236 Step Time 48235000 96470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50309e+03 2.38219e+04 1.68103e+04 1.93937e+02 2.91407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31281e+04 -2.63071e+03 -1.48794e+05 5.64080e+02 -1.35746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46736e+04 -8.10722e+04 1.44241e+06 3.01004e+02 2.49697e+02 Constr. rmsd 3.10229e-06 DD step 48239999 vol min/aver 0.330 load imb.: force 6.2% pme mesh/force 1.243 Step Time 48240000 96480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49494e+03 2.42790e+04 1.69819e+04 2.02264e+02 2.76893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32135e+04 -2.00530e+03 -1.48808e+05 5.82324e+02 -1.34717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56665e+04 -7.90507e+04 1.44250e+06 3.06470e+02 -4.53592e+02 Constr. rmsd 3.20363e-06 DD step 48244999 vol min/aver 0.329 load imb.: force 6.4% pme mesh/force 1.204 Step Time 48245000 96490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24011e+03 2.42794e+04 1.67840e+04 1.66878e+02 2.75712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36673e+04 -2.20722e+03 -1.48691e+05 5.62194e+02 -1.35776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46843e+04 -8.10918e+04 1.44283e+06 3.01063e+02 -1.43781e+02 Constr. rmsd 3.29523e-06 DD step 48249999 vol min/aver 0.317 load imb.: force 7.9% pme mesh/force 1.193 Step Time 48250000 96500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39287e+03 2.41293e+04 1.69377e+04 1.57325e+02 2.82637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33209e+04 -3.02177e+03 -1.47773e+05 5.39576e+02 -1.35132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49042e+04 -8.02283e+04 1.44293e+06 3.02273e+02 -2.92914e+02 Constr. rmsd 3.05002e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48254999 vol min/aver 0.303! load imb.: force 7.7% pme mesh/force 1.207 Step Time 48255000 96510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34892e+03 2.37253e+04 1.68858e+04 1.55583e+02 2.91661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32444e+04 -3.14098e+03 -1.47650e+05 5.74675e+02 -1.35428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53775e+04 -8.00505e+04 1.44295e+06 3.04879e+02 1.17829e+02 Constr. rmsd 3.26174e-06 DD step 48259999 vol min/aver 0.307 load imb.: force 6.3% pme mesh/force 1.237 Step Time 48260000 96520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27353e+03 2.38151e+04 1.65568e+04 1.80577e+02 2.83878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32430e+04 -2.66858e+03 -1.47941e+05 5.66884e+02 -1.35621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45598e+04 -8.10608e+04 1.44308e+06 3.00377e+02 -1.28817e+02 Constr. rmsd 3.17486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48264999 vol min/aver 0.312! load imb.: force 6.9% pme mesh/force 1.213 Step Time 48265000 96530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50874e+03 2.37670e+04 1.65994e+04 1.74417e+02 2.72787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33123e+04 -2.10221e+03 -1.48827e+05 5.42278e+02 -1.35921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48066e+04 -8.11149e+04 1.44313e+06 3.01736e+02 -3.75227e+02 Constr. rmsd 3.08962e-06 DD step 48269999 vol min/aver 0.300 load imb.: force 9.9% pme mesh/force 1.212 Step Time 48270000 96540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19847e+03 2.41770e+04 1.66193e+04 1.45836e+02 2.89600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30750e+04 -2.85013e+03 -1.48173e+05 5.59172e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51311e+04 -8.03710e+04 1.44319e+06 3.03522e+02 -4.78537e+02 Constr. rmsd 3.22698e-06 DD step 48274999 vol min/aver 0.339 load imb.: force 8.4% pme mesh/force 1.234 Step Time 48275000 96550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33978e+03 2.40243e+04 1.66544e+04 1.73247e+02 2.79258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36603e+04 -2.37856e+03 -1.48820e+05 5.69374e+02 -1.36305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42044e+04 -8.21007e+04 1.44351e+06 2.98420e+02 1.76564e+02 Constr. rmsd 3.21226e-06 DD step 48279999 vol min/aver 0.329 load imb.: force 6.3% pme mesh/force 1.221 Step Time 48280000 96560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59292e+03 2.41083e+04 1.68282e+04 2.02352e+02 2.68147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33498e+04 -2.82538e+03 -1.47571e+05 5.66624e+02 -1.34766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50897e+04 -7.96767e+04 1.44366e+06 3.03294e+02 -4.78611e+02 Constr. rmsd 3.14900e-06 DD step 48284999 vol min/aver 0.306 load imb.: force 6.6% pme mesh/force 1.197 Step Time 48285000 96570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20554e+03 2.41458e+04 1.67987e+04 1.53248e+02 2.82708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34623e+04 -2.00696e+03 -1.49007e+05 6.05651e+02 -1.35740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46136e+04 -8.11264e+04 1.44381e+06 3.00673e+02 3.42320e+02 Constr. rmsd 3.07288e-06 DD step 48289999 vol min/aver 0.330 load imb.: force 5.2% pme mesh/force 1.189 Step Time 48290000 96580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42327e+03 2.42500e+04 1.69752e+04 1.82308e+02 2.81072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34000e+04 -2.48070e+03 -1.47508e+05 5.31988e+02 -1.34215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62608e+04 -7.79541e+04 1.44384e+06 3.09742e+02 3.38158e+02 Constr. rmsd 3.32683e-06 DD step 48294999 vol min/aver 0.321 load imb.: force 12.9% pme mesh/force 1.210 Step Time 48295000 96590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43838e+03 2.39767e+04 1.67545e+04 1.84750e+02 2.83193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31672e+04 -2.42658e+03 -1.48260e+05 6.20658e+02 -1.35047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56125e+04 -7.94345e+04 1.44413e+06 3.06173e+02 2.81822e+01 Constr. rmsd 3.21284e-06 DD step 48299999 vol min/aver 0.324 load imb.: force 7.4% pme mesh/force 1.198 Step Time 48300000 96600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55657e+03 2.41282e+04 1.67414e+04 1.78247e+02 2.85443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35312e+04 -2.88973e+03 -1.47460e+05 5.31757e+02 -1.34890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51890e+04 -7.97008e+04 1.44437e+06 3.03841e+02 -3.18009e+02 Constr. rmsd 3.20501e-06 DD step 48304999 vol min/aver 0.315 load imb.: force 4.9% pme mesh/force 1.199 Step Time 48305000 96610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39233e+03 2.36990e+04 1.69374e+04 1.90404e+02 2.88145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36658e+04 -1.94096e+03 -1.48399e+05 5.78580e+02 -1.35327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56026e+04 -7.97244e+04 1.44440e+06 3.06118e+02 3.67854e+02 Constr. rmsd 3.33108e-06 DD step 48309999 vol min/aver 0.311 load imb.: force 6.5% pme mesh/force 1.231 Step Time 48310000 96620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14485e+03 2.41598e+04 1.66400e+04 1.69241e+02 2.84477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32039e+04 -3.55168e+03 -1.47365e+05 5.72704e+02 -1.35589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52662e+04 -8.03231e+04 1.44474e+06 3.04266e+02 -3.31090e+01 Constr. rmsd 3.12258e-06 DD step 48314999 vol min/aver 0.298 load imb.: force 7.8% pme mesh/force 1.202 Step Time 48315000 96630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35999e+03 2.40992e+04 1.68783e+04 1.87794e+02 2.81445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37128e+04 -2.52042e+03 -1.48442e+05 6.18928e+02 -1.35717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55453e+04 -8.01716e+04 1.44496e+06 3.05802e+02 -6.04238e+02 Constr. rmsd 3.26985e-06 DD step 48319999 vol min/aver 0.310 load imb.: force 7.0% pme mesh/force 1.209 Step Time 48320000 96640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46549e+03 2.43594e+04 1.68392e+04 1.99769e+02 2.83035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35134e+04 -1.76377e+03 -1.49056e+05 5.83255e+02 -1.35055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46809e+04 -8.03744e+04 1.44520e+06 3.01044e+02 7.95065e+01 Constr. rmsd 3.14548e-06 DD step 48324999 vol min/aver 0.319 load imb.: force 5.2% pme mesh/force 1.214 Step Time 48325000 96650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37489e+03 2.41351e+04 1.67551e+04 1.82742e+02 2.87829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34635e+04 -2.27373e+03 -1.48808e+05 5.51218e+02 -1.35668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46785e+04 -8.09891e+04 1.44539e+06 3.01030e+02 4.97771e+02 Constr. rmsd 3.30843e-06 DD step 48329999 vol min/aver 0.325 load imb.: force 4.2% pme mesh/force 1.214 Step Time 48330000 96660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39181e+03 2.41295e+04 1.67798e+04 1.80698e+02 2.68117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33317e+04 -2.39697e+03 -1.48383e+05 5.60442e+02 -1.35388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47519e+04 -8.06360e+04 1.44530e+06 3.01435e+02 -1.26084e+02 Constr. rmsd 3.20346e-06 DD step 48334999 vol min/aver 0.326 load imb.: force 8.0% pme mesh/force 1.189 Step Time 48335000 96670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40857e+03 2.40911e+04 1.67059e+04 1.64289e+02 2.80193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33699e+04 -2.08228e+03 -1.49326e+05 5.68547e+02 -1.36037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53129e+04 -8.07245e+04 1.44552e+06 3.04523e+02 -2.94774e+02 Constr. rmsd 3.24520e-06 DD step 48339999 vol min/aver 0.324 load imb.: force 9.7% pme mesh/force 1.206 Step Time 48340000 96680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26565e+03 2.38490e+04 1.67415e+04 1.41522e+02 2.73169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34434e+04 -1.94049e+03 -1.49087e+05 5.76329e+02 -1.36165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46114e+04 -8.15540e+04 1.44561e+06 3.00661e+02 1.96310e+02 Constr. rmsd 3.14368e-06 DD step 48344999 vol min/aver 0.383 load imb.: force 5.3% pme mesh/force 1.235 Step Time 48345000 96690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44918e+03 2.42974e+04 1.70065e+04 1.38949e+02 2.77804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32884e+04 -2.35108e+03 -1.49089e+05 5.82558e+02 -1.35476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41033e+04 -8.13723e+04 1.44573e+06 2.97864e+02 -4.73837e+02 Constr. rmsd 3.00774e-06 DD step 48349999 vol min/aver 0.354 load imb.: force 5.6% pme mesh/force 1.247 Step Time 48350000 96700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33566e+03 2.40741e+04 1.67755e+04 1.81435e+02 2.76259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35631e+04 -1.95616e+03 -1.48476e+05 5.37319e+02 -1.35329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59200e+04 -7.94092e+04 1.44580e+06 3.07865e+02 -1.49794e+02 Constr. rmsd 3.19487e-06 DD step 48354999 vol min/aver 0.344 load imb.: force 8.0% pme mesh/force 1.225 Step Time 48355000 96710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46719e+03 2.41532e+04 1.69148e+04 1.37945e+02 2.87805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37129e+04 -2.27301e+03 -1.48060e+05 5.32638e+02 -1.34962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50039e+04 -7.99578e+04 1.44594e+06 3.02822e+02 1.23475e+02 Constr. rmsd 3.14827e-06 DD step 48359999 vol min/aver 0.334 load imb.: force 6.1% pme mesh/force 1.242 Step Time 48360000 96720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26341e+03 2.40474e+04 1.67824e+04 1.40707e+02 2.82717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33766e+04 -2.19566e+03 -1.48630e+05 5.78833e+02 -1.35562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53249e+04 -8.02372e+04 1.44601e+06 3.04589e+02 -3.35262e+02 Constr. rmsd 3.22120e-06 DD step 48364999 vol min/aver 0.316 load imb.: force 6.5% pme mesh/force 1.212 Step Time 48365000 96730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26894e+03 2.39886e+04 1.69528e+04 1.80487e+02 2.90368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31417e+04 -2.52785e+03 -1.48479e+05 5.82363e+02 -1.35272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50292e+04 -8.02423e+04 1.44636e+06 3.02961e+02 2.78563e+02 Constr. rmsd 3.30408e-06 DD step 48369999 vol min/aver 0.307 load imb.: force 6.7% pme mesh/force 1.166 Step Time 48370000 96740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31446e+03 2.39816e+04 1.65913e+04 1.43620e+02 2.78609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33232e+04 -2.16234e+03 -1.49013e+05 5.65047e+02 -1.36117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50214e+04 -8.10951e+04 1.44647e+06 3.02919e+02 4.42807e+02 Constr. rmsd 3.14115e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48374999 vol min/aver 0.307! load imb.: force 10.6% pme mesh/force 1.209 Step Time 48375000 96750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34747e+03 2.43108e+04 1.66248e+04 2.08613e+02 2.76140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33430e+04 -2.71473e+03 -1.47955e+05 5.59969e+02 -1.35199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59199e+04 -7.92795e+04 1.44671e+06 3.07865e+02 5.39107e+01 Constr. rmsd 3.20446e-06 DD step 48379999 vol min/aver 0.311 load imb.: force 6.2% pme mesh/force 1.248 Step Time 48380000 96760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39667e+03 2.40015e+04 1.66526e+04 1.37589e+02 2.88382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35523e+04 -2.45672e+03 -1.47637e+05 5.75243e+02 -1.34999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40152e+04 -8.09838e+04 1.44690e+06 2.97378e+02 -2.95701e+02 Constr. rmsd 3.09872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48384999 vol min/aver 0.298! load imb.: force 8.0% pme mesh/force 1.231 Step Time 48385000 96770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66943e+03 2.38054e+04 1.67016e+04 1.67218e+02 2.83514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33323e+04 -2.32510e+03 -1.48745e+05 5.77007e+02 -1.35647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49790e+04 -8.06679e+04 1.44709e+06 3.02685e+02 4.31742e+01 Constr. rmsd 3.03206e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48389999 vol min/aver 0.326! load imb.: force 6.9% pme mesh/force 1.215 Step Time 48390000 96780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24854e+03 2.36643e+04 1.68901e+04 1.93363e+02 2.88568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30573e+04 -2.62881e+03 -1.48902e+05 5.82061e+02 -1.36124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48628e+04 -8.12609e+04 1.44721e+06 3.02045e+02 3.14008e+02 Constr. rmsd 3.17686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48394999 vol min/aver 0.324! load imb.: force 5.5% pme mesh/force 1.182 Step Time 48395000 96790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41094e+03 2.42218e+04 1.66726e+04 1.56952e+02 2.73589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31753e+04 -2.84229e+03 -1.47968e+05 5.85438e+02 -1.35202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58078e+04 -7.93942e+04 1.44722e+06 3.07248e+02 5.86725e+01 Constr. rmsd 3.19345e-06 DD step 48399999 vol min/aver 0.362 load imb.: force 4.7% pme mesh/force 1.223 Step Time 48400000 96800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35156e+03 2.40239e+04 1.70440e+04 1.60757e+02 2.81664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34384e+04 -1.64898e+03 -1.49040e+05 6.38679e+02 -1.35092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52054e+04 -7.98870e+04 1.44763e+06 3.03931e+02 2.03058e+02 Constr. rmsd 3.07700e-06 DD step 48404999 vol min/aver 0.331 load imb.: force 7.9% pme mesh/force 1.159 Step Time 48405000 96810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29438e+03 2.38946e+04 1.66518e+04 1.66245e+02 2.84313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30005e+04 -2.55149e+03 -1.49165e+05 5.76803e+02 -1.36290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47259e+04 -8.15639e+04 1.44786e+06 3.01291e+02 1.57604e+02 Constr. rmsd 3.21021e-06 DD step 48409999 vol min/aver 0.355 load imb.: force 6.6% pme mesh/force 1.160 Step Time 48410000 96820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23615e+03 2.38806e+04 1.68292e+04 1.88330e+02 2.81118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33385e+04 -2.05211e+03 -1.49824e+05 5.96958e+02 -1.36673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48666e+04 -8.18060e+04 1.44789e+06 3.02066e+02 3.14268e+02 Constr. rmsd 3.15486e-06 DD step 48414999 vol min/aver 0.376 load imb.: force 9.0% pme mesh/force 1.176 Step Time 48415000 96830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37406e+03 2.38132e+04 1.67389e+04 2.05230e+02 2.92122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33155e+04 -1.90677e+03 -1.48250e+05 6.46938e+02 -1.34773e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50131e+04 -7.97600e+04 1.44792e+06 3.02872e+02 2.05118e+02 Constr. rmsd 3.31121e-06 DD step 48419999 vol min/aver 0.375 load imb.: force 5.9% pme mesh/force 1.216 Step Time 48420000 96840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50205e+03 2.41228e+04 1.69429e+04 1.96144e+02 2.83475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34547e+04 -2.35100e+03 -1.48729e+05 5.75469e+02 -1.35361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53104e+04 -8.00506e+04 1.44815e+06 3.04509e+02 2.73832e+01 Constr. rmsd 3.22464e-06 DD step 48424999 vol min/aver 0.358 load imb.: force 6.1% pme mesh/force 1.253 Step Time 48425000 96850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28969e+03 2.42043e+04 1.68275e+04 1.75452e+02 2.80668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35501e+04 -2.01841e+03 -1.49048e+05 5.75668e+02 -1.35737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52567e+04 -8.04806e+04 1.44821e+06 3.04214e+02 -1.94501e+02 Constr. rmsd 3.15018e-06 DD step 48429999 vol min/aver 0.346 load imb.: force 5.7% pme mesh/force 1.240 Step Time 48430000 96860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38345e+03 2.42946e+04 1.68459e+04 1.69941e+02 2.83933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36223e+04 -2.14663e+03 -1.48530e+05 5.66115e+02 -1.35199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59631e+04 -7.92363e+04 1.44843e+06 3.08103e+02 3.35886e+02 Constr. rmsd 3.35804e-06 DD step 48434999 vol min/aver 0.330 load imb.: force 6.9% pme mesh/force 1.215 Step Time 48435000 96870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23186e+03 2.37870e+04 1.68723e+04 1.61256e+02 2.88466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37477e+04 -2.01911e+03 -1.48758e+05 5.61471e+02 -1.36026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45605e+04 -8.14655e+04 1.44847e+06 3.00381e+02 1.00210e+02 Constr. rmsd 3.01570e-06 DD step 48439999 vol min/aver 0.343 load imb.: force 5.3% pme mesh/force 1.209 Step Time 48440000 96880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30389e+03 2.45594e+04 1.68549e+04 1.61902e+02 2.77009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32456e+04 -2.49714e+03 -1.48029e+05 5.80679e+02 -1.34541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53890e+04 -7.91515e+04 1.44857e+06 3.04942e+02 -1.52244e+02 Constr. rmsd 3.25769e-06 DD step 48444999 vol min/aver 0.327 load imb.: force 6.4% pme mesh/force 1.161 Step Time 48445000 96890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42171e+03 2.39912e+04 1.68604e+04 1.89086e+02 2.77106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35084e+04 -2.16641e+03 -1.49422e+05 5.62753e+02 -1.36300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47013e+04 -8.15991e+04 1.44881e+06 3.01156e+02 -5.47202e+02 Constr. rmsd 3.19917e-06 DD step 48449999 vol min/aver 0.333 load imb.: force 7.3% pme mesh/force 1.242 Step Time 48450000 96900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26900e+03 2.38722e+04 1.69104e+04 1.56856e+02 2.86070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35091e+04 -1.57076e+03 -1.49558e+05 5.62371e+02 -1.36006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49174e+04 -8.10890e+04 1.44907e+06 3.02346e+02 6.61157e+02 Constr. rmsd 3.14504e-06 DD step 48454999 vol min/aver 0.338 load imb.: force 5.6% pme mesh/force 1.198 Step Time 48455000 96910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19466e+03 2.41672e+04 1.69014e+04 2.14051e+02 2.71781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40483e+04 -2.53501e+03 -1.48362e+05 5.88341e+02 -1.36162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51188e+04 -8.10429e+04 1.44928e+06 3.03455e+02 6.78994e+01 Constr. rmsd 3.23451e-06 DD step 48459999 vol min/aver 0.347 load imb.: force 7.2% pme mesh/force 1.224 Step Time 48460000 96920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40623e+03 2.38148e+04 1.68066e+04 1.90864e+02 2.88644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38217e+04 -2.23418e+03 -1.48413e+05 5.95099e+02 -1.35769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38172e+04 -8.19514e+04 1.44933e+06 2.96289e+02 -8.71970e+00 Constr. rmsd 3.03739e-06 DD step 48464999 vol min/aver 0.384 load imb.: force 7.8% pme mesh/force 1.192 Step Time 48465000 96930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39841e+03 2.42586e+04 1.67837e+04 1.83774e+02 2.78505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37041e+04 -2.56354e+03 -1.48672e+05 5.83295e+02 -1.35947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43663e+04 -8.15810e+04 1.44953e+06 2.99312e+02 -2.24158e+02 Constr. rmsd 2.98579e-06 DD step 48469999 vol min/aver 0.385 load imb.: force 6.6% pme mesh/force 1.154 Step Time 48470000 96940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39557e+03 2.41694e+04 1.68747e+04 1.49836e+02 2.79372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37484e+04 -2.23880e+03 -1.48602e+05 6.03138e+02 -1.35603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47210e+04 -8.08821e+04 1.44956e+06 3.01264e+02 1.80277e+02 Constr. rmsd 3.21001e-06 DD step 48474999 vol min/aver 0.448 load imb.: force 5.8% pme mesh/force 1.191 Step Time 48475000 96950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53221e+03 2.38821e+04 1.65477e+04 1.83488e+02 2.67566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38966e+04 -2.07952e+03 -1.49310e+05 5.89112e+02 -1.36876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38481e+04 -8.30280e+04 1.44968e+06 2.96459e+02 -4.53596e+02 Constr. rmsd 3.05012e-06 DD step 48479999 vol min/aver 0.507 load imb.: force 9.0% pme mesh/force 1.224 Step Time 48480000 96960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49653e+03 2.40673e+04 1.67523e+04 1.50387e+02 2.80452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35341e+04 -2.29142e+03 -1.48248e+05 5.77357e+02 -1.35225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46095e+04 -8.06157e+04 1.44964e+06 3.00650e+02 -6.55748e+02 Constr. rmsd 3.18623e-06 DD step 48484999 vol min/aver 0.410 load imb.: force 6.5% pme mesh/force 1.198 Step Time 48485000 96970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36386e+03 2.39756e+04 1.69436e+04 1.85709e+02 2.80356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35661e+04 -1.70623e+03 -1.48840e+05 5.99256e+02 -1.35241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49596e+04 -8.02810e+04 1.45010e+06 3.02578e+02 2.56520e+02 Constr. rmsd 3.19260e-06 DD step 48489999 vol min/aver 0.381 load imb.: force 8.0% pme mesh/force 1.214 Step Time 48490000 96980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37316e+03 2.38797e+04 1.68284e+04 1.81756e+02 2.80615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38635e+04 -2.23620e+03 -1.48209e+05 5.78272e+02 -1.35661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37465e+04 -8.19143e+04 1.45009e+06 2.95900e+02 7.80642e+01 Constr. rmsd 3.10805e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48494999 vol min/aver 0.371! load imb.: force 5.4% pme mesh/force 1.232 Step Time 48495000 96990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43334e+03 2.34578e+04 1.68719e+04 1.87695e+02 2.83617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38964e+04 -2.02786e+03 -1.48835e+05 5.74880e+02 -1.36398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45362e+04 -8.18614e+04 1.45039e+06 3.00247e+02 -4.16710e+00 Constr. rmsd 3.19821e-06 DD step 48499999 vol min/aver 0.333 load imb.: force 5.0% pme mesh/force 1.247 Step Time 48500000 97000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38088e+03 2.38733e+04 1.71278e+04 1.86906e+02 2.79556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34264e+04 -2.49926e+03 -1.48272e+05 5.71891e+02 -1.35262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45981e+04 -8.06635e+04 1.45055e+06 3.00588e+02 4.95502e+01 Constr. rmsd 3.25609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48504999 vol min/aver 0.336! load imb.: force 7.1% pme mesh/force 1.231 Step Time 48505000 97010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38419e+03 2.37498e+04 1.67782e+04 2.01790e+02 2.80642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36377e+04 -2.40918e+03 -1.48681e+05 5.77322e+02 -1.36230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45717e+04 -8.16587e+04 1.45059e+06 3.00442e+02 -6.74763e+01 Constr. rmsd 3.17444e-06 DD step 48509999 vol min/aver 0.404 load imb.: force 5.4% pme mesh/force 1.237 Step Time 48510000 97020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45663e+03 2.38601e+04 1.70579e+04 1.74771e+02 2.92627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34664e+04 -2.24111e+03 -1.48984e+05 6.25052e+02 -1.35590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57367e+04 -7.98537e+04 1.45113e+06 3.06857e+02 4.41164e+02 Constr. rmsd 3.23495e-06 DD step 48514999 vol min/aver 0.347 load imb.: force 6.7% pme mesh/force 1.174 Step Time 48515000 97030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48371e+03 2.43912e+04 1.67699e+04 1.51853e+02 2.79586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38258e+04 -2.59222e+03 -1.48323e+05 5.69655e+02 -1.35579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52339e+04 -8.03450e+04 1.45118e+06 3.04088e+02 -9.26667e+01 Constr. rmsd 3.17284e-06 DD step 48519999 vol min/aver 0.320 load imb.: force 5.5% pme mesh/force 1.188 Step Time 48520000 97040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57030e+03 2.39092e+04 1.67486e+04 1.48248e+02 2.76860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38671e+04 -2.15441e+03 -1.48083e+05 5.75527e+02 -1.35384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44367e+04 -8.09478e+04 1.45121e+06 2.99700e+02 -2.86188e+01 Constr. rmsd 3.19069e-06 DD step 48524999 vol min/aver 0.330 load imb.: force 3.7% pme mesh/force 1.220 Step Time 48525000 97050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51945e+03 2.44176e+04 1.68940e+04 1.54492e+02 2.93057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35168e+04 -1.82328e+03 -1.47873e+05 5.69211e+02 -1.33728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53709e+04 -7.83571e+04 1.45137e+06 3.04843e+02 5.12327e+02 Constr. rmsd 3.29924e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48529999 vol min/aver 0.308! load imb.: force 4.9% pme mesh/force 1.205 Step Time 48530000 97060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36064e+03 2.36428e+04 1.65944e+04 1.44399e+02 2.77597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32591e+04 -1.59727e+03 -1.49498e+05 5.67789e+02 -1.36268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44600e+04 -8.18082e+04 1.45157e+06 2.99828e+02 2.04661e+02 Constr. rmsd 3.13797e-06 DD step 48534999 vol min/aver 0.380 load imb.: force 6.3% pme mesh/force 1.196 Step Time 48535000 97070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31357e+03 2.40822e+04 1.68333e+04 1.82060e+02 2.71549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39065e+04 -2.43944e+03 -1.48245e+05 5.81928e+02 -1.35883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51717e+04 -8.07112e+04 1.45161e+06 3.03746e+02 -4.10908e+01 Constr. rmsd 3.14449e-06 DD step 48539999 vol min/aver 0.352 load imb.: force 6.5% pme mesh/force 1.185 Step Time 48540000 97080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37245e+03 2.38574e+04 1.65752e+04 1.50674e+02 2.80511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35425e+04 -2.06406e+03 -1.48251e+05 5.99143e+02 -1.35498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51122e+04 -8.03855e+04 1.45176e+06 3.03418e+02 2.37093e+02 Constr. rmsd 3.13025e-06 DD step 48544999 vol min/aver 0.346 load imb.: force 7.1% pme mesh/force 1.212 Step Time 48545000 97090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28683e+03 2.39806e+04 1.68377e+04 1.74719e+02 2.81590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38531e+04 -2.55086e+03 -1.48507e+05 5.78894e+02 -1.36236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48183e+04 -8.14180e+04 1.45224e+06 3.01800e+02 1.98649e+02 Constr. rmsd 3.22074e-06 DD step 48549999 vol min/aver 0.396 load imb.: force 6.3% pme mesh/force 1.206 Step Time 48550000 97100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44316e+03 2.42854e+04 1.69380e+04 1.62699e+02 2.86599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38979e+04 -1.75334e+03 -1.48653e+05 6.05529e+02 -1.35003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55658e+04 -7.94376e+04 1.45224e+06 3.05915e+02 4.33604e+02 Constr. rmsd 3.24175e-06 DD step 48554999 vol min/aver 0.343 load imb.: force 5.4% pme mesh/force 1.215 Step Time 48555000 97110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33518e+03 2.41014e+04 1.67796e+04 1.67938e+02 2.79136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38497e+04 -2.68481e+03 -1.47553e+05 5.47414e+02 -1.35364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52934e+04 -8.00710e+04 1.45232e+06 3.04416e+02 -9.45464e+01 Constr. rmsd 3.23356e-06 DD step 48559999 vol min/aver 0.338 load imb.: force 6.0% pme mesh/force 1.190 Step Time 48560000 97120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52822e+03 2.40703e+04 1.69350e+04 1.66981e+02 2.78440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37180e+04 -2.39314e+03 -1.48206e+05 6.03144e+02 -1.35229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49356e+04 -8.02936e+04 1.45248e+06 3.02446e+02 6.11050e+01 Constr. rmsd 3.04536e-06 DD step 48564999 vol min/aver 0.342 load imb.: force 6.8% pme mesh/force 1.201 Step Time 48565000 97130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23607e+03 2.42927e+04 1.70211e+04 1.89685e+02 2.79831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37522e+04 -2.39126e+03 -1.48200e+05 5.47271e+02 -1.35259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47727e+04 -8.04859e+04 1.45249e+06 3.01549e+02 7.23613e+01 Constr. rmsd 3.05260e-06 DD step 48569999 vol min/aver 0.317 load imb.: force 5.1% pme mesh/force 1.208 Step Time 48570000 97140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46695e+03 2.42040e+04 1.70593e+04 1.78931e+02 2.92306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39370e+04 -2.07257e+03 -1.48941e+05 6.02822e+02 -1.35516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50695e+04 -8.04461e+04 1.45282e+06 3.03183e+02 -4.05923e+01 Constr. rmsd 3.27215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48574999 vol min/aver 0.299! load imb.: force 8.3% pme mesh/force 1.214 Step Time 48575000 97150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43534e+03 2.39996e+04 1.69329e+04 1.81590e+02 2.79078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35167e+04 -2.36572e+03 -1.48646e+05 5.80249e+02 -1.35608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47420e+04 -8.08657e+04 1.45292e+06 3.01380e+02 9.30035e+01 Constr. rmsd 3.06920e-06 DD step 48579999 vol min/aver 0.347 load imb.: force 7.2% pme mesh/force 1.208 Step Time 48580000 97160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29080e+03 2.37535e+04 1.67661e+04 1.75642e+02 2.81343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32718e+04 -1.64973e+03 -1.48951e+05 5.66075e+02 -1.35507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49142e+04 -8.05923e+04 1.45296e+06 3.02328e+02 -9.50186e+01 Constr. rmsd 3.31896e-06 DD step 48584999 vol min/aver 0.330 load imb.: force 7.1% pme mesh/force 1.154 Step Time 48585000 97170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37496e+03 2.40439e+04 1.66652e+04 1.64704e+02 2.88339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35022e+04 -2.01972e+03 -1.48739e+05 5.62893e+02 -1.35566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45373e+04 -8.10282e+04 1.45328e+06 3.00253e+02 1.67247e+02 Constr. rmsd 3.29808e-06 DD step 48589999 vol min/aver 0.328 load imb.: force 7.7% pme mesh/force 1.223 Step Time 48590000 97180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43367e+03 2.38882e+04 1.67066e+04 1.62368e+02 2.83416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35054e+04 -2.28078e+03 -1.48953e+05 5.70747e+02 -1.36144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49819e+04 -8.11619e+04 1.45346e+06 3.02701e+02 -6.07825e+01 Constr. rmsd 3.12177e-06 DD step 48594999 vol min/aver 0.343 load imb.: force 5.7% pme mesh/force 1.241 Step Time 48595000 97190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20782e+03 2.43943e+04 1.66629e+04 1.73614e+02 2.85633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33278e+04 -2.79433e+03 -1.47484e+05 5.79121e+02 -1.34732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59915e+04 -7.87405e+04 1.45352e+06 3.08259e+02 -1.66866e+02 Constr. rmsd 3.19241e-06 DD step 48599999 vol min/aver 0.361 load imb.: force 8.6% pme mesh/force 1.219 Step Time 48600000 97200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25061e+03 2.42155e+04 1.69224e+04 1.60331e+02 2.94763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39299e+04 -2.83009e+03 -1.47257e+05 5.44987e+02 -1.34975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52235e+04 -7.97516e+04 1.45370e+06 3.04031e+02 2.06845e+02 Constr. rmsd 3.20882e-06 DD step 48604999 vol min/aver 0.377 load imb.: force 6.8% pme mesh/force 1.210 Step Time 48605000 97210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54100e+03 2.40326e+04 1.69052e+04 1.62313e+02 2.85486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37268e+04 -1.88963e+03 -1.48477e+05 5.63767e+02 -1.35034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53068e+04 -7.97270e+04 1.45395e+06 3.04490e+02 -1.61740e+02 Constr. rmsd 3.10975e-06 DD step 48609999 vol min/aver 0.374 load imb.: force 5.2% pme mesh/force 1.187 Step Time 48610000 97220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54476e+03 2.41771e+04 1.71802e+04 1.56588e+02 2.88420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36069e+04 -2.98808e+03 -1.47921e+05 5.93253e+02 -1.34980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63538e+04 -7.86260e+04 1.45409e+06 3.10254e+02 -2.11721e+02 Constr. rmsd 3.13048e-06 DD step 48614999 vol min/aver 0.358 load imb.: force 7.3% pme mesh/force 1.201 Step Time 48615000 97230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59075e+03 2.40144e+04 1.68583e+04 1.65261e+02 2.84938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36516e+04 -2.20350e+03 -1.49177e+05 6.21347e+02 -1.35932e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53544e+04 -8.05780e+04 1.45425e+06 3.04752e+02 -1.75289e+02 Constr. rmsd 3.22676e-06 DD step 48619999 vol min/aver 0.337 load imb.: force 4.8% pme mesh/force 1.234 Step Time 48620000 97240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48242e+03 2.37570e+04 1.68664e+04 1.78173e+02 2.78061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38416e+04 -2.39845e+03 -1.48604e+05 5.80749e+02 -1.36198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51733e+04 -8.10250e+04 1.45421e+06 3.03754e+02 -5.03507e+00 Constr. rmsd 3.19416e-06 DD step 48624999 vol min/aver 0.342 load imb.: force 6.6% pme mesh/force 1.209 Step Time 48625000 97250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38018e+03 2.43927e+04 1.66148e+04 1.66974e+02 2.89906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34370e+04 -2.06730e+03 -1.48768e+05 5.60800e+02 -1.35258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53292e+04 -7.99289e+04 1.45419e+06 3.04613e+02 5.75419e+01 Constr. rmsd 3.17054e-06 DD step 48629999 vol min/aver 0.364 load imb.: force 7.0% pme mesh/force 1.199 Step Time 48630000 97260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25291e+03 2.36668e+04 1.69338e+04 1.62865e+02 2.84505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37285e+04 -2.48348e+03 -1.47466e+05 5.70901e+02 -1.35245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54013e+04 -7.98440e+04 1.45429e+06 3.05010e+02 -1.68009e+02 Constr. rmsd 3.05577e-06 DD step 48634999 vol min/aver 0.369 load imb.: force 8.4% pme mesh/force 1.229 Step Time 48635000 97270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41442e+03 2.36404e+04 1.70077e+04 2.06058e+02 2.93976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35549e+04 -1.71982e+03 -1.49123e+05 5.36850e+02 -1.35652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54267e+04 -8.02255e+04 1.45427e+06 3.05150e+02 -7.93416e+01 Constr. rmsd 3.25309e-06 DD step 48639999 vol min/aver 0.339 load imb.: force 6.0% pme mesh/force 1.215 Step Time 48640000 97280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49633e+03 2.35917e+04 1.68549e+04 2.25458e+02 2.79740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36098e+04 -1.60895e+03 -1.49018e+05 5.52597e+02 -1.35718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49688e+04 -8.07493e+04 1.45481e+06 3.02628e+02 2.75792e+02 Constr. rmsd 3.15227e-06 DD step 48644999 vol min/aver 0.321 load imb.: force 6.1% pme mesh/force 1.265 Step Time 48645000 97290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27859e+03 2.45729e+04 1.67478e+04 2.04943e+02 2.73425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33039e+04 -2.69042e+03 -1.47733e+05 5.39904e+02 -1.34648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45847e+04 -8.00638e+04 1.45480e+06 3.00514e+02 -5.04083e+02 Constr. rmsd 3.08620e-06 DD step 48649999 vol min/aver 0.367 load imb.: force 4.5% pme mesh/force 1.239 Step Time 48650000 97300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56790e+03 2.40901e+04 1.70275e+04 1.28575e+02 2.81284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36372e+04 -2.42265e+03 -1.48087e+05 5.61566e+02 -1.34958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53898e+04 -7.95683e+04 1.45513e+06 3.04947e+02 -2.53164e+02 Constr. rmsd 3.09638e-06 DD step 48654999 vol min/aver 0.349 load imb.: force 7.5% pme mesh/force 1.229 Step Time 48655000 97310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30870e+03 2.37592e+04 1.68616e+04 1.54020e+02 2.76242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38113e+04 -1.72171e+03 -1.49502e+05 5.55473e+02 -1.36634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42035e+04 -8.24303e+04 1.45547e+06 2.98415e+02 1.31001e+02 Constr. rmsd 3.19343e-06 DD step 48659999 vol min/aver 0.369 load imb.: force 6.3% pme mesh/force 1.191 Step Time 48660000 97320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43286e+03 2.39449e+04 1.68038e+04 1.54012e+02 2.86347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37453e+04 -2.56058e+03 -1.47889e+05 6.00721e+02 -1.35395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48628e+04 -8.05318e+04 1.45529e+06 3.02045e+02 -2.18938e+02 Constr. rmsd 3.25760e-06 DD step 48664999 vol min/aver 0.431 load imb.: force 12.8% pme mesh/force 1.251 Step Time 48665000 97330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58110e+03 2.32961e+04 1.67599e+04 1.65995e+02 2.80301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32016e+04 -2.36877e+03 -1.49131e+05 5.62573e+02 -1.36532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50043e+04 -8.15281e+04 1.45550e+06 3.02824e+02 -7.28724e+02 Constr. rmsd 3.03807e-06 DD step 48669999 vol min/aver 0.356 load imb.: force 13.2% pme mesh/force 1.252 Step Time 48670000 97340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37685e+03 2.43293e+04 1.70157e+04 1.50084e+02 2.99933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34499e+04 -1.36135e+03 -1.50025e+05 5.66393e+02 -1.35398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53061e+04 -8.00921e+04 1.45591e+06 3.04486e+02 5.75737e+02 Constr. rmsd 3.14496e-06 DD step 48674999 vol min/aver 0.331 load imb.: force 6.5% pme mesh/force 1.185 Step Time 48675000 97350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59425e+03 2.42160e+04 1.68594e+04 1.93574e+02 2.74694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34584e+04 -2.37280e+03 -1.48202e+05 5.37259e+02 -1.34886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50501e+04 -7.98359e+04 1.45590e+06 3.03076e+02 -2.27445e+02 Constr. rmsd 3.09091e-06 DD step 48679999 vol min/aver 0.342 load imb.: force 5.6% pme mesh/force 1.196 Step Time 48680000 97360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31727e+03 2.38623e+04 1.71222e+04 1.76322e+02 2.91764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31731e+04 -2.19858e+03 -1.49214e+05 5.71823e+02 -1.35618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56997e+04 -7.99184e+04 1.45621e+06 3.06652e+02 5.49543e+02 Constr. rmsd 3.24692e-06 DD step 48684999 vol min/aver 0.346 load imb.: force 5.9% pme mesh/force 1.207 Step Time 48685000 97370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37264e+03 2.39509e+04 1.68469e+04 1.51005e+02 2.78554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35525e+04 -2.85361e+03 -1.48182e+05 5.59099e+02 -1.35922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44411e+04 -8.14807e+04 1.45637e+06 2.99724e+02 -3.17242e+02 Constr. rmsd 3.12430e-06 DD step 48689999 vol min/aver 0.338 load imb.: force 8.2% pme mesh/force 1.220 Step Time 48690000 97380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20385e+03 2.41655e+04 1.67697e+04 1.43621e+02 2.72599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31296e+04 -2.74867e+03 -1.49177e+05 5.83265e+02 -1.36464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47365e+04 -8.17273e+04 1.45663e+06 3.01350e+02 2.97098e+02 Constr. rmsd 3.18119e-06 DD step 48694999 vol min/aver 0.335 load imb.: force 7.1% pme mesh/force 1.218 Step Time 48695000 97390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42972e+03 2.33504e+04 1.68510e+04 1.98475e+02 2.88835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30959e+04 -2.64846e+03 -1.48110e+05 5.84250e+02 -1.35552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42305e+04 -8.13217e+04 1.45651e+06 2.98564e+02 -4.07654e+01 Constr. rmsd 3.20474e-06 DD step 48699999 vol min/aver 0.331 load imb.: force 5.5% pme mesh/force 1.226 Step Time 48700000 97400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22366e+03 2.38254e+04 1.70497e+04 1.67040e+02 2.90456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33756e+04 -1.99690e+03 -1.49012e+05 5.43241e+02 -1.35671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51284e+04 -8.05423e+04 1.45705e+06 3.03507e+02 3.47304e+02 Constr. rmsd 3.27775e-06 DD step 48704999 vol min/aver 0.377 load imb.: force 5.4% pme mesh/force 1.195 Step Time 48705000 97410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39515e+03 2.38819e+04 1.69114e+04 1.65972e+02 2.82613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33707e+04 -1.60630e+03 -1.49265e+05 5.84211e+02 -1.35477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54605e+04 -8.00166e+04 1.45704e+06 3.05336e+02 5.20683e+02 Constr. rmsd 3.20699e-06 DD step 48709999 vol min/aver 0.373 load imb.: force 5.8% pme mesh/force 1.235 Step Time 48710000 97420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42944e+03 2.40455e+04 1.67911e+04 1.75785e+02 2.73243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35520e+04 -2.95257e+03 -1.47619e+05 5.56675e+02 -1.35393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47076e+04 -8.06854e+04 1.45723e+06 3.01191e+02 -3.69227e+02 Constr. rmsd 3.11392e-06 DD step 48714999 vol min/aver 0.333 load imb.: force 4.9% pme mesh/force 1.256 Step Time 48715000 97430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33848e+03 2.37759e+04 1.69196e+04 1.81661e+02 2.88935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34298e+04 -2.68637e+03 -1.48862e+05 5.71885e+02 -1.36302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54700e+04 -8.08316e+04 1.45725e+06 3.05388e+02 1.63235e+02 Constr. rmsd 3.17809e-06 DD step 48719999 vol min/aver 0.326 load imb.: force 7.2% pme mesh/force 1.227 Step Time 48720000 97440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37026e+03 2.42824e+04 1.69624e+04 1.69131e+02 2.74335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35405e+04 -2.22627e+03 -1.48224e+05 5.66485e+02 -1.34897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53393e+04 -7.95572e+04 1.45743e+06 3.04669e+02 -2.78647e+02 Constr. rmsd 3.17350e-06 DD step 48724999 vol min/aver 0.316 load imb.: force 8.7% pme mesh/force 1.225 Step Time 48725000 97450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26622e+03 2.38949e+04 1.67061e+04 1.85997e+02 2.83110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32882e+04 -2.24442e+03 -1.48510e+05 5.70142e+02 -1.35588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51385e+04 -8.04491e+04 1.45764e+06 3.03563e+02 -8.16844e+00 Constr. rmsd 3.14089e-06 Writing checkpoint, step 48726900 at Wed Mar 8 04:12:19 2023 DD step 48729999 vol min/aver 0.328 load imb.: force 7.2% pme mesh/force 1.214 Step Time 48730000 97460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24087e+03 2.39056e+04 1.67934e+04 1.50445e+02 2.71043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36751e+04 -2.31687e+03 -1.49023e+05 6.02858e+02 -1.36612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46706e+04 -8.19412e+04 1.45773e+06 3.00987e+02 -1.30307e+02 Constr. rmsd 3.15831e-06 DD step 48734999 vol min/aver 0.375 load imb.: force 5.0% pme mesh/force 1.259 Step Time 48735000 97470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32970e+03 2.37723e+04 1.69607e+04 2.21484e+02 2.81093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35291e+04 -1.93683e+03 -1.48984e+05 5.99492e+02 -1.35755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48422e+04 -8.09129e+04 1.45786e+06 3.01932e+02 -1.44465e+02 Constr. rmsd 3.26614e-06 DD step 48739999 vol min/aver 0.404 load imb.: force 6.3% pme mesh/force 1.192 Step Time 48740000 97480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41518e+03 2.41443e+04 1.68002e+04 1.86046e+02 2.85624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33944e+04 -2.93563e+03 -1.47982e+05 5.83002e+02 -1.35327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57204e+04 -7.96068e+04 1.45796e+06 3.06766e+02 -1.67016e+02 Constr. rmsd 3.04988e-06 DD step 48744999 vol min/aver 0.340 load imb.: force 6.0% pme mesh/force 1.197 Step Time 48745000 97490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41077e+03 2.44202e+04 1.69544e+04 1.81218e+02 2.86767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38193e+04 -2.67886e+03 -1.47639e+05 5.57859e+02 -1.34745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48481e+04 -7.98969e+04 1.45822e+06 3.01965e+02 -1.34112e+01 Constr. rmsd 3.10736e-06 DD step 48749999 vol min/aver 0.362 load imb.: force 5.3% pme mesh/force 1.202 Step Time 48750000 97500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22246e+03 2.39452e+04 1.68590e+04 1.75949e+02 2.77761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34294e+04 -2.25224e+03 -1.48752e+05 5.43641e+02 -1.35910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56849e+04 -8.02254e+04 1.45819e+06 3.06571e+02 -1.39594e+02 Constr. rmsd 3.18126e-06 DD step 48754999 vol min/aver 0.364 load imb.: force 6.2% pme mesh/force 1.202 Step Time 48755000 97510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44338e+03 2.37784e+04 1.69200e+04 1.88939e+02 2.85802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35830e+04 -2.08050e+03 -1.48245e+05 5.89171e+02 -1.35130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59559e+04 -7.91745e+04 1.45841e+06 3.08063e+02 1.29024e+02 Constr. rmsd 3.24500e-06 DD step 48759999 vol min/aver 0.469 load imb.: force 7.0% pme mesh/force 1.198 Step Time 48760000 97520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30913e+03 2.41796e+04 1.69932e+04 1.78541e+02 2.88698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33889e+04 -2.42514e+03 -1.48495e+05 6.05097e+02 -1.35156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49421e+04 -8.02139e+04 1.45848e+06 3.02482e+02 -1.11905e+02 Constr. rmsd 3.14659e-06 DD step 48764999 vol min/aver 0.452 load imb.: force 7.5% pme mesh/force 1.195 Step Time 48765000 97530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32500e+03 2.39239e+04 1.69661e+04 1.57847e+02 3.00502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34825e+04 -1.84059e+03 -1.48949e+05 5.71489e+02 -1.35322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49547e+04 -8.03676e+04 1.45874e+06 3.02551e+02 2.23055e+02 Constr. rmsd 3.13551e-06 DD step 48769999 vol min/aver 0.386 load imb.: force 4.6% pme mesh/force 1.209 Step Time 48770000 97540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33685e+03 2.41373e+04 1.66915e+04 1.65239e+02 2.72525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34034e+04 -1.35155e+03 -1.49750e+05 5.63699e+02 -1.35886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45776e+04 -8.13079e+04 1.45874e+06 3.00475e+02 -3.30930e+02 Constr. rmsd 3.10392e-06 DD step 48774999 vol min/aver 0.364 load imb.: force 4.6% pme mesh/force 1.210 Step Time 48775000 97550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50908e+03 2.39718e+04 1.67431e+04 1.57116e+02 2.84040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36525e+04 -2.77640e+03 -1.47801e+05 5.53140e+02 -1.35456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51577e+04 -8.02980e+04 1.45908e+06 3.03669e+02 -2.44649e+02 Constr. rmsd 3.21744e-06 DD step 48779999 vol min/aver 0.370 load imb.: force 4.4% pme mesh/force 1.221 Step Time 48780000 97560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39463e+03 2.38141e+04 1.67733e+04 1.83608e+02 2.82321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37185e+04 -1.89481e+03 -1.49333e+05 5.57905e+02 -1.36400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52750e+04 -8.11247e+04 1.45940e+06 3.04315e+02 3.87429e+02 Constr. rmsd 3.19796e-06 DD step 48784999 vol min/aver 0.401 load imb.: force 5.6% pme mesh/force 1.234 Step Time 48785000 97570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45824e+03 2.40436e+04 1.66401e+04 1.88018e+02 2.97550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32393e+04 -2.54463e+03 -1.48398e+05 5.77091e+02 -1.35300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53426e+04 -7.99572e+04 1.45958e+06 3.04687e+02 1.09717e+02 Constr. rmsd 3.22959e-06 DD step 48789999 vol min/aver 0.346 load imb.: force 6.1% pme mesh/force 1.244 Step Time 48790000 97580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46910e+03 2.41300e+04 1.67777e+04 1.80129e+02 2.71468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34938e+04 -2.29971e+03 -1.48615e+05 5.90975e+02 -1.35546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39790e+04 -8.15666e+04 1.45958e+06 2.97179e+02 -2.80366e+02 Constr. rmsd 3.17653e-06 DD step 48794999 vol min/aver 0.387 load imb.: force 10.1% pme mesh/force 1.237 Step Time 48795000 97590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35909e+03 2.41952e+04 1.67476e+04 2.02623e+02 2.82028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33320e+04 -2.25846e+03 -1.48652e+05 5.80413e+02 -1.35338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55935e+04 -7.97442e+04 1.45974e+06 3.06068e+02 -1.42998e+01 Constr. rmsd 3.25591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48799999 vol min/aver 0.319! load imb.: force 10.0% pme mesh/force 1.119 Step Time 48800000 97600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41729e+03 2.36169e+04 1.68092e+04 1.85363e+02 2.92322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35538e+04 -1.48574e+03 -1.50304e+05 5.81173e+02 -1.36810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47132e+04 -8.20969e+04 1.45996e+06 3.01221e+02 4.61539e+02 Constr. rmsd 3.14507e-06 DD step 48804999 vol min/aver 0.343 load imb.: force 6.5% pme mesh/force 1.234 Step Time 48805000 97610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47092e+03 2.38747e+04 1.70333e+04 2.04029e+02 2.82648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36299e+04 -2.31589e+03 -1.48174e+05 5.77645e+02 -1.35132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51521e+04 -7.99802e+04 1.45997e+06 3.03638e+02 -9.36753e+01 Constr. rmsd 3.26081e-06 DD step 48809999 vol min/aver 0.404 load imb.: force 4.9% pme mesh/force 1.234 Step Time 48810000 97620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35049e+03 2.36530e+04 1.69994e+04 1.64401e+02 2.98769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33676e+04 -2.34900e+03 -1.49227e+05 5.83221e+02 -1.36205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50185e+04 -8.11869e+04 1.46030e+06 3.02902e+02 2.17446e+02 Constr. rmsd 3.06676e-06 DD step 48814999 vol min/aver 0.403 load imb.: force 7.6% pme mesh/force 1.202 Step Time 48815000 97630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31673e+03 2.37385e+04 1.68467e+04 1.77131e+02 2.91727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35632e+04 -2.29547e+03 -1.48602e+05 5.68021e+02 -1.35896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53665e+04 -8.05295e+04 1.46021e+06 3.04818e+02 2.62375e+02 Constr. rmsd 3.21536e-06 DD step 48819999 vol min/aver 0.335 load imb.: force 6.8% pme mesh/force 1.180 Step Time 48820000 97640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35218e+03 2.40811e+04 1.68746e+04 1.91074e+02 2.80993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32665e+04 -2.23948e+03 -1.48239e+05 5.67183e+02 -1.34869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55819e+04 -7.92869e+04 1.46050e+06 3.06004e+02 -9.54896e+01 Constr. rmsd 3.19769e-06 DD step 48824999 vol min/aver 0.337 load imb.: force 6.0% pme mesh/force 1.240 Step Time 48825000 97650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39805e+03 2.40368e+04 1.67867e+04 1.69027e+02 2.88932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29470e+04 -2.61509e+03 -1.48703e+05 5.97764e+02 -1.35388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52955e+04 -8.00922e+04 1.46076e+06 3.04427e+02 -9.26512e+01 Constr. rmsd 3.22214e-06 DD step 48829999 vol min/aver 0.355 load imb.: force 7.1% pme mesh/force 1.206 Step Time 48830000 97660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33148e+03 2.42226e+04 1.67945e+04 1.56523e+02 2.91841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31357e+04 -2.22052e+03 -1.48955e+05 5.74090e+02 -1.35313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53243e+04 -7.99889e+04 1.46104e+06 3.04586e+02 5.50562e+02 Constr. rmsd 3.21189e-06 DD step 48834999 vol min/aver 0.364 load imb.: force 5.7% pme mesh/force 1.226 Step Time 48835000 97670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41306e+03 2.38748e+04 1.66211e+04 1.67289e+02 2.91428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31588e+04 -2.03902e+03 -1.49202e+05 5.69600e+02 -1.35839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54916e+04 -8.03477e+04 1.46103e+06 3.05507e+02 6.07620e+02 Constr. rmsd 3.21593e-06 DD step 48839999 vol min/aver 0.400 load imb.: force 6.1% pme mesh/force 1.204 Step Time 48840000 97680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50948e+03 2.36698e+04 1.66429e+04 1.66552e+02 2.86717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32556e+04 -2.12431e+03 -1.48989e+05 5.61347e+02 -1.35952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53726e+04 -8.05790e+04 1.46128e+06 3.04852e+02 8.64258e+01 Constr. rmsd 3.21056e-06 DD step 48844999 vol min/aver 0.339 load imb.: force 6.6% pme mesh/force 1.231 Step Time 48845000 97690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34281e+03 2.36401e+04 1.68113e+04 1.80272e+02 2.94732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31255e+04 -2.87166e+03 -1.47706e+05 5.64980e+02 -1.35216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53310e+04 -7.98849e+04 1.46129e+06 3.04623e+02 2.60677e+01 Constr. rmsd 3.22201e-06 DD step 48849999 vol min/aver 0.384 load imb.: force 9.1% pme mesh/force 1.230 Step Time 48850000 97700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39471e+03 2.38029e+04 1.69915e+04 1.68458e+02 2.84051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36632e+04 -2.16317e+03 -1.48839e+05 5.81349e+02 -1.35886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47313e+04 -8.11546e+04 1.46142e+06 3.01321e+02 1.70470e+02 Constr. rmsd 3.13724e-06 DD step 48854999 vol min/aver 0.378 load imb.: force 7.7% pme mesh/force 1.155 Step Time 48855000 97710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47660e+03 2.37591e+04 1.66432e+04 1.38582e+02 2.70965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35832e+04 -2.41379e+03 -1.48440e+05 5.70537e+02 -1.36139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48231e+04 -8.13163e+04 1.46184e+06 3.01827e+02 7.65303e+01 Constr. rmsd 3.19237e-06 DD step 48859999 vol min/aver 0.357 load imb.: force 5.8% pme mesh/force 1.220 Step Time 48860000 97720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30150e+03 2.44011e+04 1.67323e+04 1.77511e+02 2.80943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35182e+04 -2.00568e+03 -1.48959e+05 5.92006e+02 -1.35469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50284e+04 -8.04403e+04 1.46182e+06 3.02957e+02 -2.84250e+02 Constr. rmsd 3.09156e-06 DD step 48864999 vol min/aver 0.359 load imb.: force 6.5% pme mesh/force 1.199 Step Time 48865000 97730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38876e+03 2.40193e+04 1.66844e+04 1.38803e+02 2.91301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36656e+04 -2.54268e+03 -1.48001e+05 5.73787e+02 -1.35491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49801e+04 -8.05113e+04 1.46188e+06 3.02691e+02 4.83579e+01 Constr. rmsd 3.25473e-06 DD step 48869999 vol min/aver 0.367 load imb.: force 8.1% pme mesh/force 1.223 Step Time 48870000 97740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49783e+03 2.41367e+04 1.67715e+04 1.42777e+02 2.94955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32979e+04 -2.16046e+03 -1.48666e+05 5.69547e+02 -1.35057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58194e+04 -7.92374e+04 1.46207e+06 3.07312e+02 1.91629e+02 Constr. rmsd 3.24148e-06 DD step 48874999 vol min/aver 0.365 load imb.: force 5.9% pme mesh/force 1.235 Step Time 48875000 97750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34154e+03 2.39850e+04 1.69373e+04 1.69388e+02 2.82657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34859e+04 -2.16372e+03 -1.48154e+05 5.51570e+02 -1.34992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43125e+04 -8.06797e+04 1.46218e+06 2.99015e+02 -1.48854e+02 Constr. rmsd 3.04643e-06 DD step 48879999 vol min/aver 0.338 load imb.: force 6.3% pme mesh/force 1.241 Step Time 48880000 97760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29159e+03 2.37387e+04 1.68239e+04 2.12579e+02 2.74773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33611e+04 -1.99790e+03 -1.49001e+05 5.84777e+02 -1.35961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51289e+04 -8.08322e+04 1.46262e+06 3.03510e+02 2.57591e+02 Constr. rmsd 3.16048e-06 DD step 48884999 vol min/aver 0.419 load imb.: force 6.3% pme mesh/force 1.207 Step Time 48885000 97770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26860e+03 2.39086e+04 1.70172e+04 1.84755e+02 2.88328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35748e+04 -1.68044e+03 -1.49617e+05 5.98520e+02 -1.36011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46885e+04 -8.13225e+04 1.46257e+06 3.01086e+02 4.49522e+02 Constr. rmsd 3.12791e-06 DD step 48889999 vol min/aver 0.391 load imb.: force 5.8% pme mesh/force 1.183 Step Time 48890000 97780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30872e+03 2.41115e+04 1.68816e+04 1.56798e+02 2.82957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36440e+04 -2.50517e+03 -1.47575e+05 6.22590e+02 -1.34813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52153e+04 -7.95979e+04 1.46247e+06 3.03986e+02 -3.01804e+01 Constr. rmsd 3.26896e-06 DD step 48894999 vol min/aver 0.354 load imb.: force 7.6% pme mesh/force 1.222 Step Time 48895000 97790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37722e+03 2.43694e+04 1.69463e+04 1.90450e+02 2.73279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34708e+04 -2.62322e+03 -1.47595e+05 5.98457e+02 -1.34474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55698e+04 -7.89044e+04 1.46271e+06 3.05938e+02 -2.24171e+02 Constr. rmsd 3.25625e-06 DD step 48899999 vol min/aver 0.305 load imb.: force 7.1% pme mesh/force 1.197 Step Time 48900000 97800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33074e+03 2.40176e+04 1.68943e+04 1.72504e+02 2.82539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35738e+04 -2.53869e+03 -1.48295e+05 5.69303e+02 -1.35598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49748e+04 -8.06230e+04 1.46297e+06 3.02662e+02 -2.19233e+02 Constr. rmsd 3.08672e-06 DD step 48904999 vol min/aver 0.348 load imb.: force 7.5% pme mesh/force 1.215 Step Time 48905000 97810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45252e+03 2.40816e+04 1.67877e+04 1.53938e+02 2.77416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35143e+04 -2.42153e+03 -1.48181e+05 6.02773e+02 -1.35265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50568e+04 -8.02078e+04 1.46319e+06 3.03113e+02 -4.89510e+02 Constr. rmsd 3.20256e-06 DD step 48909999 vol min/aver 0.333 load imb.: force 5.0% pme mesh/force 1.225 Step Time 48910000 97820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52937e+03 2.36240e+04 1.68802e+04 1.66187e+02 2.77899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35837e+04 -1.98927e+03 -1.49451e+05 5.54399e+02 -1.36491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47508e+04 -8.17399e+04 1.46329e+06 3.01429e+02 1.72214e+02 Constr. rmsd 3.12959e-06 DD step 48914999 vol min/aver 0.315 load imb.: force 9.9% pme mesh/force 1.182 Step Time 48915000 97830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33002e+03 2.42540e+04 1.69509e+04 1.84514e+02 2.82101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35195e+04 -1.87733e+03 -1.49476e+05 5.75784e+02 -1.35757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45332e+04 -8.12238e+04 1.46346e+06 3.00230e+02 -1.40463e+02 Constr. rmsd 3.29526e-06 DD step 48919999 vol min/aver 0.382 load imb.: force 6.7% pme mesh/force 1.252 Step Time 48920000 97840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40475e+03 2.39214e+04 1.68358e+04 1.56951e+02 2.77681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33415e+04 -2.03674e+03 -1.48990e+05 6.10265e+02 -1.35663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47692e+04 -8.08935e+04 1.46333e+06 3.01530e+02 -1.77512e+02 Constr. rmsd 3.34715e-06 DD step 48924999 vol min/aver 0.364 load imb.: force 5.8% pme mesh/force 1.211 Step Time 48925000 97850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32107e+03 2.40756e+04 1.69619e+04 2.03195e+02 2.82828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32016e+04 -2.37251e+03 -1.48544e+05 5.66409e+02 -1.35162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53422e+04 -7.98199e+04 1.46369e+06 3.04685e+02 -1.15289e+02 Constr. rmsd 3.09915e-06 DD step 48929999 vol min/aver 0.402 load imb.: force 8.0% pme mesh/force 1.262 Step Time 48930000 97860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43151e+03 2.42359e+04 1.69218e+04 1.77047e+02 2.85176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33930e+04 -2.40859e+03 -1.48352e+05 5.83139e+02 -1.34953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50876e+04 -7.98653e+04 1.46368e+06 3.03283e+02 -6.15024e+02 Constr. rmsd 3.13981e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48934999 vol min/aver 0.295! load imb.: force 4.8% pme mesh/force 1.221 Step Time 48935000 97870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45814e+03 2.42218e+04 1.67621e+04 1.69991e+02 2.86615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33825e+04 -2.20776e+03 -1.48588e+05 5.80827e+02 -1.35120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55230e+04 -7.95967e+04 1.46388e+06 3.05680e+02 -2.07430e+02 Constr. rmsd 3.27714e-06 DD step 48939999 vol min/aver 0.353 load imb.: force 8.2% pme mesh/force 1.178 Step Time 48940000 97880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42009e+03 2.42339e+04 1.68224e+04 1.60455e+02 2.83753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37158e+04 -2.10569e+03 -1.48148e+05 5.87422e+02 -1.34908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50838e+04 -7.98238e+04 1.46411e+06 3.03262e+02 2.41844e+01 Constr. rmsd 3.22466e-06 DD step 48944999 vol min/aver 0.312 load imb.: force 5.7% pme mesh/force 1.251 Step Time 48945000 97890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33497e+03 2.37311e+04 1.67994e+04 1.37240e+02 2.85444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35374e+04 -2.30998e+03 -1.48930e+05 6.11032e+02 -1.36310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49263e+04 -8.13832e+04 1.46429e+06 3.02395e+02 -2.43503e+02 Constr. rmsd 3.13561e-06 DD step 48949999 vol min/aver 0.322 load imb.: force 7.1% pme mesh/force 1.202 Step Time 48950000 97900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21586e+03 2.38769e+04 1.68383e+04 1.74940e+02 2.90584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35932e+04 -1.57366e+03 -1.48934e+05 5.46227e+02 -1.35543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52898e+04 -8.02530e+04 1.46422e+06 3.04396e+02 3.92130e+02 Constr. rmsd 3.27069e-06 DD step 48954999 vol min/aver 0.419 load imb.: force 5.8% pme mesh/force 1.179 Step Time 48955000 97910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31229e+03 2.44241e+04 1.69321e+04 1.96824e+02 2.82594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35811e+04 -1.72592e+03 -1.48807e+05 5.82933e+02 -1.34840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50516e+04 -7.97886e+04 1.46453e+06 3.03084e+02 5.53246e+02 Constr. rmsd 3.12840e-06 DD step 48959999 vol min/aver 0.435 load imb.: force 7.4% pme mesh/force 1.190 Step Time 48960000 97920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27167e+03 2.37767e+04 1.65891e+04 1.90961e+02 2.73574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32362e+04 -2.39924e+03 -1.48521e+05 5.56807e+02 -1.36035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51483e+04 -8.08867e+04 1.46472e+06 3.03617e+02 -4.80354e+02 Constr. rmsd 3.29703e-06 DD step 48964999 vol min/aver 0.369 load imb.: force 6.2% pme mesh/force 1.206 Step Time 48965000 97930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42127e+03 2.37429e+04 1.67733e+04 1.89790e+02 2.79339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34746e+04 -2.14074e+03 -1.49580e+05 5.72307e+02 -1.36703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47388e+04 -8.19639e+04 1.46509e+06 3.01362e+02 -6.71593e+01 Constr. rmsd 3.03327e-06 DD step 48969999 vol min/aver 0.391 load imb.: force 9.6% pme mesh/force 1.223 Step Time 48970000 97940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41731e+03 2.39769e+04 1.66731e+04 1.82534e+02 2.83914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34624e+04 -1.79526e+03 -1.49582e+05 6.08896e+02 -1.36141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52464e+04 -8.08951e+04 1.46488e+06 3.04157e+02 -6.97982e+01 Constr. rmsd 3.18993e-06 DD step 48974999 vol min/aver 0.335 load imb.: force 6.7% pme mesh/force 1.232 Step Time 48975000 97950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37351e+03 2.41535e+04 1.68730e+04 1.36475e+02 2.80093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35588e+04 -2.20513e+03 -1.48447e+05 6.08647e+02 -1.35265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47169e+04 -8.05482e+04 1.46523e+06 3.01242e+02 -3.03288e+02 Constr. rmsd 3.17099e-06 DD step 48979999 vol min/aver 0.352 load imb.: force 11.3% pme mesh/force 1.243 Step Time 48980000 97960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58008e+03 2.41546e+04 1.69049e+04 1.75141e+02 2.77782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38173e+04 -2.58119e+03 -1.48250e+05 5.63672e+02 -1.35492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56469e+04 -7.98454e+04 1.46535e+06 3.06362e+02 -2.19474e+02 Constr. rmsd 3.26491e-06 DD step 48984999 vol min/aver 0.318 load imb.: force 5.9% pme mesh/force 1.227 Step Time 48985000 97970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28631e+03 2.43901e+04 1.69062e+04 1.95533e+02 2.80241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33542e+04 -2.10157e+03 -1.48528e+05 5.76545e+02 -1.34827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43793e+04 -8.04478e+04 1.46562e+06 2.99383e+02 1.40125e+02 Constr. rmsd 3.09122e-06 DD step 48989999 vol min/aver 0.346 load imb.: force 7.6% pme mesh/force 1.227 Step Time 48990000 97980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27054e+03 2.38217e+04 1.65954e+04 1.57048e+02 2.86385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35420e+04 -2.68858e+03 -1.48046e+05 5.45251e+02 -1.36022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43723e+04 -8.16501e+04 1.46574e+06 2.99345e+02 1.41934e+02 Constr. rmsd 3.23002e-06 DD step 48994999 vol min/aver 0.396 load imb.: force 11.6% pme mesh/force 1.218 Step Time 48995000 97990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55448e+03 2.38908e+04 1.68003e+04 1.63587e+02 2.80185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35646e+04 -2.75199e+03 -1.48563e+05 5.67844e+02 -1.36101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48473e+04 -8.12537e+04 1.46590e+06 3.01960e+02 -7.58252e+02 Constr. rmsd 3.26663e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 48999999 vol min/aver 0.306! load imb.: force 5.8% pme mesh/force 1.223 Step Time 49000000 98000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31490e+03 2.38211e+04 1.68816e+04 1.66849e+02 2.81412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33652e+04 -2.19448e+03 -1.49023e+05 5.59578e+02 -1.36024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47075e+04 -8.13168e+04 1.46599e+06 3.01190e+02 2.62020e+02 Constr. rmsd 3.19665e-06 DD step 49004999 vol min/aver 0.360 load imb.: force 6.3% pme mesh/force 1.221 Step Time 49005000 98010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48698e+03 2.41326e+04 1.70622e+04 1.60548e+02 2.75444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35161e+04 -2.02748e+03 -1.49086e+05 5.57204e+02 -1.35476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56620e+04 -7.98140e+04 1.46649e+06 3.06445e+02 -1.04231e+02 Constr. rmsd 3.29248e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49009999 vol min/aver 0.339! load imb.: force 5.6% pme mesh/force 1.237 Step Time 49010000 98020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49374e+03 2.37142e+04 1.67618e+04 1.86928e+02 2.82159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36504e+04 -2.41910e+03 -1.48387e+05 5.83259e+02 -1.35895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55622e+04 -8.03325e+04 1.46646e+06 3.05896e+02 8.17716e+01 Constr. rmsd 3.18462e-06 DD step 49014999 vol min/aver 0.426 load imb.: force 7.3% pme mesh/force 1.209 Step Time 49015000 98030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45188e+03 2.41519e+04 1.68619e+04 1.68646e+02 2.75740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35829e+04 -2.24149e+03 -1.48240e+05 5.37986e+02 -1.35135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51645e+04 -7.99706e+04 1.46653e+06 3.03706e+02 -2.57691e+02 Constr. rmsd 3.25615e-06 DD step 49019999 vol min/aver 0.348 load imb.: force 8.4% pme mesh/force 1.189 Step Time 49020000 98040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19554e+03 2.41386e+04 1.66717e+04 2.02200e+02 2.73152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34889e+04 -2.01953e+03 -1.48824e+05 5.93959e+02 -1.35799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48782e+04 -8.09206e+04 1.46668e+06 3.02130e+02 2.17592e+02 Constr. rmsd 3.06910e-06 DD step 49024999 vol min/aver 0.366 load imb.: force 9.0% pme mesh/force 1.218 Step Time 49025000 98050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54755e+03 2.41708e+04 1.69146e+04 1.81478e+02 2.83401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33013e+04 -2.54010e+03 -1.48431e+05 5.67814e+02 -1.35056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49977e+04 -8.00584e+04 1.46690e+06 3.02788e+02 -2.76935e+01 Constr. rmsd 3.21919e-06 DD step 49029999 vol min/aver 0.341 load imb.: force 10.1% pme mesh/force 1.237 Step Time 49030000 98060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53214e+03 2.39512e+04 1.68365e+04 1.47422e+02 2.77229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38322e+04 -2.73030e+03 -1.48490e+05 5.74251e+02 -1.36239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50662e+04 -8.11729e+04 1.46706e+06 3.03165e+02 -2.51388e+02 Constr. rmsd 3.27259e-06 DD step 49034999 vol min/aver 0.408 load imb.: force 31.0% pme mesh/force 1.017 Step Time 49035000 98070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40471e+03 2.40656e+04 1.69706e+04 1.77528e+02 2.74668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41905e+04 -2.37300e+03 -1.48227e+05 5.75015e+02 -1.35851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51268e+04 -8.07241e+04 1.46730e+06 3.03499e+02 -2.68773e+02 Constr. rmsd 3.15831e-06 DD step 49039999 vol min/aver 0.355 load imb.: force 9.0% pme mesh/force 1.074 Step Time 49040000 98080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37149e+03 2.45744e+04 1.69157e+04 1.93684e+02 2.89961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36940e+04 -2.20104e+03 -1.47887e+05 5.58199e+02 -1.34269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57242e+04 -7.85453e+04 1.46730e+06 3.06787e+02 5.25169e+02 Constr. rmsd 3.18744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49044999 vol min/aver 0.343! load imb.: force 8.3% pme mesh/force 1.142 Step Time 49045000 98090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30713e+03 2.33979e+04 1.69360e+04 1.58933e+02 2.78266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38770e+04 -2.04699e+03 -1.49070e+05 5.39937e+02 -1.36872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43472e+04 -8.25245e+04 1.46751e+06 2.99206e+02 -1.92252e+02 Constr. rmsd 3.07157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49049999 vol min/aver 0.318! load imb.: force 8.4% pme mesh/force 1.173 Step Time 49050000 98100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29300e+03 2.42205e+04 1.69872e+04 1.84457e+02 2.86037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37996e+04 -2.03962e+03 -1.48654e+05 5.67428e+02 -1.35381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51740e+04 -8.02067e+04 1.46777e+06 3.03758e+02 7.49650e+01 Constr. rmsd 3.15614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49054999 vol min/aver 0.324! load imb.: force 5.7% pme mesh/force 1.228 Step Time 49055000 98110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50325e+03 2.46172e+04 1.70452e+04 1.34672e+02 2.82634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39321e+04 -2.21239e+03 -1.47557e+05 5.74055e+02 -1.34001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61107e+04 -7.78900e+04 1.46799e+06 3.08916e+02 3.83809e+02 Constr. rmsd 3.36477e-06 DD step 49059999 vol min/aver 0.320 load imb.: force 8.3% pme mesh/force 1.187 Step Time 49060000 98120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34362e+03 2.39502e+04 1.69418e+04 1.73997e+02 2.86986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37431e+04 -2.33579e+03 -1.48349e+05 5.64414e+02 -1.35584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50877e+04 -8.04967e+04 1.46798e+06 3.03283e+02 4.96988e+02 Constr. rmsd 3.36502e-06 DD step 49064999 vol min/aver 0.330 load imb.: force 8.0% pme mesh/force 1.197 Step Time 49065000 98130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32485e+03 2.40381e+04 1.66139e+04 1.82195e+02 2.94397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36017e+04 -2.21659e+03 -1.49036e+05 5.39943e+02 -1.36211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54114e+04 -8.07999e+04 1.46846e+06 3.05066e+02 1.22968e+03 Constr. rmsd 3.16815e-06 DD step 49069999 vol min/aver 0.315 load imb.: force 7.2% pme mesh/force 1.183 Step Time 49070000 98140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48418e+03 2.41478e+04 1.66357e+04 1.51866e+02 2.69597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35549e+04 -2.19527e+03 -1.49419e+05 5.59354e+02 -1.36494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49783e+04 -8.15159e+04 1.46855e+06 3.02681e+02 -6.64228e+01 Constr. rmsd 3.24267e-06 DD step 49074999 vol min/aver 0.369 load imb.: force 12.4% pme mesh/force 1.222 Step Time 49075000 98150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32519e+03 2.38646e+04 1.70544e+04 1.78332e+02 2.82360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37296e+04 -2.19609e+03 -1.48368e+05 5.48146e+02 -1.35499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48504e+04 -8.06487e+04 1.46847e+06 3.01977e+02 3.88839e+01 Constr. rmsd 3.18866e-06 DD step 49079999 vol min/aver 0.362 load imb.: force 8.0% pme mesh/force 1.229 Step Time 49080000 98160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38810e+03 2.39944e+04 1.67514e+04 1.94601e+02 2.74960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37102e+04 -2.13565e+03 -1.48573e+05 5.72683e+02 -1.35768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54874e+04 -8.02809e+04 1.46879e+06 3.05484e+02 -1.75093e+02 Constr. rmsd 3.12721e-06 DD step 49084999 vol min/aver 0.368 load imb.: force 12.1% pme mesh/force 1.216 Step Time 49085000 98170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36548e+03 2.41153e+04 1.70311e+04 1.71381e+02 2.89304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33291e+04 -2.94616e+03 -1.47849e+05 5.67751e+02 -1.34980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54394e+04 -7.95403e+04 1.46892e+06 3.05220e+02 -2.15172e+01 Constr. rmsd 3.24948e-06 DD step 49089999 vol min/aver 0.419 load imb.: force 6.2% pme mesh/force 1.286 Step Time 49090000 98180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33299e+03 2.36296e+04 1.67439e+04 1.86360e+02 2.88063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34215e+04 -1.79624e+03 -1.50095e+05 5.98968e+02 -1.36941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46388e+04 -8.23019e+04 1.46914e+06 3.00812e+02 4.49492e+02 Constr. rmsd 3.12840e-06 DD step 49094999 vol min/aver 0.316 load imb.: force 6.2% pme mesh/force 1.187 Step Time 49095000 98190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48712e+03 2.43392e+04 1.67794e+04 1.54489e+02 2.79112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30104e+04 -2.68028e+03 -1.48899e+05 5.76834e+02 -1.35461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49356e+04 -8.05256e+04 1.46916e+06 3.02446e+02 -3.62156e+02 Constr. rmsd 3.14155e-06 DD step 49099999 vol min/aver 0.349 load imb.: force 7.4% pme mesh/force 1.376 Step Time 49100000 98200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39653e+03 2.38827e+04 1.67131e+04 1.45707e+02 2.75355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32997e+04 -2.32660e+03 -1.48546e+05 5.75159e+02 -1.35706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48613e+04 -8.08444e+04 1.46913e+06 3.02037e+02 -1.76412e+02 Constr. rmsd 3.13961e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49104999 vol min/aver 0.363! load imb.: force 10.5% pme mesh/force 1.255 Step Time 49105000 98210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42186e+03 2.37525e+04 1.66226e+04 1.92657e+02 2.77060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33892e+04 -1.81768e+03 -1.49674e+05 6.01715e+02 -1.36519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42616e+04 -8.22573e+04 1.46942e+06 2.98735e+02 -1.78013e+02 Constr. rmsd 3.21030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49109999 vol min/aver 0.303! load imb.: force 8.4% pme mesh/force 1.223 Step Time 49110000 98220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38917e+03 2.37836e+04 1.69814e+04 1.87481e+02 2.84969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32129e+04 -2.76871e+03 -1.48271e+05 5.49857e+02 -1.35511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52308e+04 -8.02802e+04 1.46955e+06 3.04071e+02 -2.43943e+02 Constr. rmsd 3.08640e-06 DD step 49114999 vol min/aver 0.301 load imb.: force 8.2% pme mesh/force 1.205 Step Time 49115000 98230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37679e+03 2.39625e+04 1.68631e+04 1.84769e+02 2.89823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33362e+04 -3.16368e+03 -1.47998e+05 5.75037e+02 -1.35637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57119e+04 -7.99254e+04 1.46982e+06 3.06720e+02 4.42849e+01 Constr. rmsd 3.16203e-06 DD step 49119999 vol min/aver 0.400 load imb.: force 7.5% pme mesh/force 1.237 Step Time 49120000 98240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25656e+03 2.38601e+04 1.65899e+04 1.97778e+02 2.83038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31679e+04 -2.50120e+03 -1.49539e+05 5.78402e+02 -1.36895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50918e+04 -8.18035e+04 1.47014e+06 3.03306e+02 -4.43298e+02 Constr. rmsd 3.24284e-06 DD step 49124999 vol min/aver 0.404 load imb.: force 6.0% pme mesh/force 1.329 Step Time 49125000 98250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30190e+03 2.44286e+04 1.68937e+04 1.44922e+02 2.82099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35476e+04 -2.66480e+03 -1.48412e+05 6.05241e+02 -1.35429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50175e+04 -8.04113e+04 1.47005e+06 3.02897e+02 -1.18030e+02 Constr. rmsd 3.12091e-06 DD step 49129999 vol min/aver 0.342 load imb.: force 7.0% pme mesh/force 1.198 Step Time 49130000 98260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42795e+03 2.41748e+04 1.68114e+04 1.84070e+02 2.86463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36770e+04 -2.30758e+03 -1.48144e+05 5.79196e+02 -1.35086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48235e+04 -8.02630e+04 1.47043e+06 3.01829e+02 5.10064e+02 Constr. rmsd 3.24867e-06 DD step 49134999 vol min/aver 0.415 load imb.: force 6.3% pme mesh/force 1.166 Step Time 49135000 98270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33800e+03 2.38795e+04 1.66803e+04 1.47035e+02 2.72535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34101e+04 -2.26903e+03 -1.49103e+05 5.57976e+02 -1.36454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51131e+04 -8.13414e+04 1.47051e+06 3.03423e+02 -3.90372e+02 Constr. rmsd 3.26521e-06 DD step 49139999 vol min/aver 0.350 load imb.: force 5.9% pme mesh/force 1.234 Step Time 49140000 98280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41750e+03 2.36847e+04 1.67566e+04 1.70961e+02 2.85293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35943e+04 -1.56095e+03 -1.50026e+05 6.02633e+02 -1.36696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47464e+04 -8.19493e+04 1.47051e+06 3.01404e+02 6.50369e+01 Constr. rmsd 3.17331e-06 DD step 49144999 vol min/aver 0.330 load imb.: force 22.3% pme mesh/force 1.068 Step Time 49145000 98290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52303e+03 2.36052e+04 1.67981e+04 1.92215e+02 2.93228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33803e+04 -1.70860e+03 -1.49702e+05 5.86288e+02 -1.36154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49369e+04 -8.12171e+04 1.47074e+06 3.02453e+02 5.39894e+02 Constr. rmsd 3.16653e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49149999 vol min/aver 0.398! load imb.: force 8.1% pme mesh/force 1.240 Step Time 49150000 98300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23296e+03 2.37855e+04 1.67456e+04 1.54526e+02 2.83266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35426e+04 -2.40267e+03 -1.48288e+05 5.63924e+02 -1.35918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50271e+04 -8.08905e+04 1.47074e+06 3.02950e+02 2.85702e+02 Constr. rmsd 3.30093e-06 DD step 49154999 vol min/aver 0.392 load imb.: force 6.3% pme mesh/force 1.226 Step Time 49155000 98310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51913e+03 2.41349e+04 1.67785e+04 1.79774e+02 2.82831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34429e+04 -2.50494e+03 -1.47892e+05 5.91958e+02 -1.34807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47392e+04 -8.00677e+04 1.47102e+06 3.01365e+02 -4.00257e+02 Constr. rmsd 3.26933e-06 DD step 49159999 vol min/aver 0.350 load imb.: force 5.6% pme mesh/force 1.223 Step Time 49160000 98320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36348e+03 2.40798e+04 1.67482e+04 1.92941e+02 2.84380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34953e+04 -2.88136e+03 -1.48083e+05 5.76312e+02 -1.35655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55370e+04 -8.01177e+04 1.47135e+06 3.05757e+02 1.04608e+02 Constr. rmsd 3.19313e-06 DD step 49164999 vol min/aver 0.350 load imb.: force 4.7% pme mesh/force 1.234 Step Time 49165000 98330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45839e+03 2.43681e+04 1.70093e+04 1.49823e+02 2.82675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37064e+04 -2.34459e+03 -1.48594e+05 5.64722e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50194e+04 -8.02484e+04 1.47159e+06 3.02907e+02 8.01205e+01 Constr. rmsd 3.25013e-06 DD step 49169999 vol min/aver 0.394 load imb.: force 5.2% pme mesh/force 1.190 Step Time 49170000 98340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46002e+03 2.38740e+04 1.66795e+04 1.60069e+02 2.85761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36903e+04 -2.72127e+03 -1.47954e+05 5.69932e+02 -1.35765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47121e+04 -8.10526e+04 1.47157e+06 3.01215e+02 2.34011e+02 Constr. rmsd 3.27684e-06 DD step 49174999 vol min/aver 0.413 load imb.: force 6.9% pme mesh/force 1.218 Step Time 49175000 98350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32663e+03 2.36562e+04 1.66156e+04 1.57670e+02 2.80832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36969e+04 -2.66237e+03 -1.48529e+05 5.73234e+02 -1.36750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51838e+04 -8.15667e+04 1.47175e+06 3.03812e+02 2.40623e+02 Constr. rmsd 3.17297e-06 DD step 49179999 vol min/aver 0.434 load imb.: force 8.3% pme mesh/force 1.224 Step Time 49180000 98360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37797e+03 2.39866e+04 1.66980e+04 1.63483e+02 2.77793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36286e+04 -3.00171e+03 -1.48164e+05 5.50269e+02 -1.36240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49137e+04 -8.13260e+04 1.47206e+06 3.02325e+02 -2.40381e+02 Constr. rmsd 3.18899e-06 DD step 49184999 vol min/aver 0.412 load imb.: force 5.2% pme mesh/force 1.225 Step Time 49185000 98370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27898e+03 2.40297e+04 1.66613e+04 1.97359e+02 2.93320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33041e+04 -3.09670e+03 -1.47894e+05 5.70448e+02 -1.35624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50085e+04 -8.06156e+04 1.47218e+06 3.02847e+02 -1.60771e+02 Constr. rmsd 3.17564e-06 DD step 49189999 vol min/aver 0.406 load imb.: force 7.7% pme mesh/force 1.183 Step Time 49190000 98380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39045e+03 2.38591e+04 1.66683e+04 1.80943e+02 2.85203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36985e+04 -2.37607e+03 -1.49542e+05 5.55341e+02 -1.37111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43841e+04 -8.27268e+04 1.47232e+06 2.99409e+02 -1.14022e+02 Constr. rmsd 3.18468e-06 DD step 49194999 vol min/aver 0.423 load imb.: force 8.8% pme mesh/force 1.169 Step Time 49195000 98390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34675e+03 2.41400e+04 1.68514e+04 1.54612e+02 2.87329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36729e+04 -1.26817e+03 -1.49554e+05 5.71325e+02 -1.35557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55674e+04 -7.99899e+04 1.47225e+06 3.05924e+02 1.55346e+02 Constr. rmsd 3.23299e-06 DD step 49199999 vol min/aver 0.403 load imb.: force 25.2% pme mesh/force 1.048 Step Time 49200000 98400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42352e+03 2.41675e+04 1.69572e+04 1.70431e+02 2.89726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35553e+04 -2.56561e+03 -1.48237e+05 5.30353e+02 -1.35212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48400e+04 -8.03716e+04 1.47263e+06 3.01920e+02 -2.34721e+02 Constr. rmsd 3.23992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49204999 vol min/aver 0.363! load imb.: force 7.0% pme mesh/force 1.233 Step Time 49205000 98410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33903e+03 2.39091e+04 1.68060e+04 2.27438e+02 2.90844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34365e+04 -3.14999e+03 -1.47567e+05 5.84674e+02 -1.35379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49529e+04 -8.04259e+04 1.47261e+06 3.02541e+02 -5.55311e+01 Constr. rmsd 3.26027e-06 DD step 49209999 vol min/aver 0.390 load imb.: force 7.5% pme mesh/force 1.228 Step Time 49210000 98420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52948e+03 2.41312e+04 1.68700e+04 1.48721e+02 2.71498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39825e+04 -2.34844e+03 -1.48333e+05 5.69916e+02 -1.35700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50396e+04 -8.06604e+04 1.47305e+06 3.03018e+02 -1.07278e+02 Constr. rmsd 3.33964e-06 DD step 49214999 vol min/aver 0.389 load imb.: force 7.1% pme mesh/force 1.156 Step Time 49215000 98430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27212e+03 2.39350e+04 1.68148e+04 1.91742e+02 2.81464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38392e+04 -2.54492e+03 -1.48227e+05 5.52161e+02 -1.36031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50552e+04 -8.09754e+04 1.47286e+06 3.03104e+02 -3.03192e+02 Constr. rmsd 3.12212e-06 DD step 49219999 vol min/aver 0.440 load imb.: force 7.6% pme mesh/force 1.193 Step Time 49220000 98440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44175e+03 2.41448e+04 1.68367e+04 1.54322e+02 2.79168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39335e+04 -2.48652e+03 -1.47813e+05 5.82731e+02 -1.35281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55255e+04 -7.97560e+04 1.47313e+06 3.05693e+02 6.22389e+01 Constr. rmsd 3.20701e-06 DD step 49224999 vol min/aver 0.431 load imb.: force 6.6% pme mesh/force 1.201 Step Time 49225000 98450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21460e+03 2.37644e+04 1.69185e+04 2.05522e+02 2.82747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38699e+04 -2.63417e+03 -1.48227e+05 5.71287e+02 -1.36229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53682e+04 -8.08610e+04 1.47323e+06 3.04828e+02 2.94448e+01 Constr. rmsd 3.21053e-06 DD step 49229999 vol min/aver 0.430 load imb.: force 6.3% pme mesh/force 1.205 Step Time 49230000 98460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40701e+03 2.39309e+04 1.70794e+04 1.65747e+02 2.93519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32824e+04 -2.60961e+03 -1.48659e+05 5.81328e+02 -1.35452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49115e+04 -8.05405e+04 1.47357e+06 3.02313e+02 8.16369e+01 Constr. rmsd 3.24230e-06 DD step 49234999 vol min/aver 0.410 load imb.: force 5.1% pme mesh/force 1.212 Step Time 49235000 98470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28650e+03 2.40129e+04 1.69602e+04 1.54804e+02 2.88546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35864e+04 -2.38565e+03 -1.48834e+05 5.82764e+02 -1.35923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51524e+04 -8.07711e+04 1.47383e+06 3.03639e+02 3.32185e+02 Constr. rmsd 3.22698e-06 DD step 49239999 vol min/aver 0.415 load imb.: force 8.2% pme mesh/force 1.234 Step Time 49240000 98480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51164e+03 2.41266e+04 1.69368e+04 1.72717e+02 2.73098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34804e+04 -3.20366e+03 -1.47885e+05 5.64172e+02 -1.35527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49673e+04 -8.05592e+04 1.47404e+06 3.02620e+02 -3.80323e+02 Constr. rmsd 3.09026e-06 DD step 49244999 vol min/aver 0.353 load imb.: force 7.2% pme mesh/force 1.172 Step Time 49245000 98490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42047e+03 2.39891e+04 1.68620e+04 1.67452e+02 2.75711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35113e+04 -2.26124e+03 -1.49509e+05 5.64869e+02 -1.36520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48144e+04 -8.17059e+04 1.47435e+06 3.01779e+02 -2.44608e+02 Constr. rmsd 3.15542e-06 DD step 49249999 vol min/aver 0.354 load imb.: force 5.8% pme mesh/force 1.237 Step Time 49250000 98500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31753e+03 2.39490e+04 1.69301e+04 1.78690e+02 2.81645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35761e+04 -2.58973e+03 -1.48107e+05 5.81307e+02 -1.35499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47045e+04 -8.07950e+04 1.47432e+06 3.01174e+02 -3.61185e+02 Constr. rmsd 3.22354e-06 DD step 49254999 vol min/aver 0.378 load imb.: force 25.6% pme mesh/force 1.050 Step Time 49255000 98510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44946e+03 2.38571e+04 1.68641e+04 1.64166e+02 2.85540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34124e+04 -1.36906e+03 -1.49491e+05 5.41109e+02 -1.35541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50661e+04 -8.04753e+04 1.47435e+06 3.03165e+02 5.82568e+02 Constr. rmsd 3.20541e-06 DD step 49259999 vol min/aver 0.412 load imb.: force 6.2% pme mesh/force 1.173 Step Time 49260000 98520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51441e+03 2.44687e+04 1.69652e+04 1.68191e+02 2.86582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35360e+04 -2.51731e+03 -1.48571e+05 5.37214e+02 -1.35105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57087e+04 -7.93963e+04 1.47475e+06 3.06702e+02 4.88025e+02 Constr. rmsd 3.25917e-06 DD step 49264999 vol min/aver 0.378 load imb.: force 7.5% pme mesh/force 1.167 Step Time 49265000 98530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42536e+03 2.41006e+04 1.69331e+04 1.65283e+02 2.80592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34977e+04 -1.65914e+03 -1.48923e+05 5.60872e+02 -1.35089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52386e+04 -7.98505e+04 1.47454e+06 3.04114e+02 7.78820e+01 Constr. rmsd 3.20724e-06 DD step 49269999 vol min/aver 0.387 load imb.: force 5.7% pme mesh/force 1.198 Step Time 49270000 98540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29634e+03 2.43094e+04 1.68861e+04 1.77348e+02 2.81943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32426e+04 -2.01214e+03 -1.49596e+05 5.46978e+02 -1.35815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53102e+04 -8.05045e+04 1.47490e+06 3.04508e+02 1.60268e+02 Constr. rmsd 3.24870e-06 DD step 49274999 vol min/aver 0.396 load imb.: force 5.1% pme mesh/force 1.245 Step Time 49275000 98550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26318e+03 2.42744e+04 1.68468e+04 1.85400e+02 2.81199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33254e+04 -2.66447e+03 -1.47922e+05 5.36966e+02 -1.34993e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53720e+04 -7.96214e+04 1.47499e+06 3.04849e+02 1.90960e+02 Constr. rmsd 3.15168e-06 DD step 49279999 vol min/aver 0.415 load imb.: force 9.2% pme mesh/force 1.203 Step Time 49280000 98560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27992e+03 2.39194e+04 1.67275e+04 1.83780e+02 2.80414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32621e+04 -1.91053e+03 -1.48908e+05 5.54001e+02 -1.35612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56359e+04 -7.99761e+04 1.47515e+06 3.06301e+02 5.52795e+02 Constr. rmsd 3.32348e-06 DD step 49284999 vol min/aver 0.397 load imb.: force 5.4% pme mesh/force 1.208 Step Time 49285000 98570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25173e+03 2.42518e+04 1.67874e+04 1.46246e+02 2.87474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30774e+04 -2.07445e+03 -1.49380e+05 5.76752e+02 -1.35644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43011e+04 -8.13425e+04 1.47543e+06 2.98953e+02 3.47712e+02 Constr. rmsd 3.05545e-06 DD step 49289999 vol min/aver 0.424 load imb.: force 7.0% pme mesh/force 1.159 Step Time 49290000 98580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41744e+03 2.39652e+04 1.69005e+04 1.51448e+02 2.84295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31521e+04 -2.05514e+03 -1.49799e+05 5.66519e+02 -1.36162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50913e+04 -8.10711e+04 1.47555e+06 3.03303e+02 -1.73091e+02 Constr. rmsd 3.22662e-06 DD step 49294999 vol min/aver 0.446 load imb.: force 8.3% pme mesh/force 1.238 Step Time 49295000 98590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45579e+03 2.39259e+04 1.69568e+04 2.10050e+02 2.81053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33835e+04 -2.67497e+03 -1.48574e+05 5.84798e+02 -1.35689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43435e+04 -8.13454e+04 1.47568e+06 2.99186e+02 1.70323e+02 Constr. rmsd 3.24287e-06 DD step 49299999 vol min/aver 0.404 load imb.: force 5.8% pme mesh/force 1.188 Step Time 49300000 98600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35742e+03 2.39921e+04 1.68297e+04 2.14415e+02 2.77773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34809e+04 -1.95845e+03 -1.49076e+05 5.75133e+02 -1.35769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48778e+04 -8.08908e+04 1.47585e+06 3.02127e+02 6.25996e+01 Constr. rmsd 3.28228e-06 DD step 49304999 vol min/aver 0.380 load imb.: force 6.4% pme mesh/force 1.182 Step Time 49305000 98610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25077e+03 2.41296e+04 1.67538e+04 2.13581e+02 2.82282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35950e+04 -2.44206e+03 -1.47984e+05 5.45583e+02 -1.35305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53065e+04 -7.99986e+04 1.47574e+06 3.04488e+02 1.42272e+02 Constr. rmsd 3.27020e-06 DD step 49309999 vol min/aver 0.401 load imb.: force 4.9% pme mesh/force 1.207 Step Time 49310000 98620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57714e+03 2.36841e+04 1.67316e+04 1.92826e+02 2.81061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31193e+04 -1.86402e+03 -1.49679e+05 5.53490e+02 -1.36112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54868e+04 -8.06256e+04 1.47606e+06 3.05481e+02 8.76962e+01 Constr. rmsd 3.13204e-06 DD step 49314999 vol min/aver 0.414 load imb.: force 5.9% pme mesh/force 1.189 Step Time 49315000 98630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43189e+03 2.40922e+04 1.67397e+04 1.68960e+02 2.74268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34383e+04 -2.88678e+03 -1.48047e+05 5.65562e+02 -1.35631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44410e+04 -8.11899e+04 1.47609e+06 2.99723e+02 -1.90066e+02 Constr. rmsd 2.99335e-06 DD step 49319999 vol min/aver 0.334 load imb.: force 7.8% pme mesh/force 1.220 Step Time 49320000 98640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31012e+03 2.42771e+04 1.65877e+04 1.98947e+02 2.78302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36065e+04 -2.81130e+03 -1.47949e+05 5.47934e+02 -1.35662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48823e+04 -8.07794e+04 1.47632e+06 3.02152e+02 -2.46127e+02 Constr. rmsd 3.18998e-06 DD step 49324999 vol min/aver 0.448 load imb.: force 4.2% pme mesh/force 1.195 Step Time 49325000 98650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48347e+03 2.42178e+04 1.67881e+04 1.93667e+02 2.79548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34926e+04 -1.76973e+03 -1.48843e+05 5.51427e+02 -1.35075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55700e+04 -7.95054e+04 1.47666e+06 3.05938e+02 2.17753e+02 Constr. rmsd 3.19662e-06 DD step 49329999 vol min/aver 0.367 load imb.: force 5.8% pme mesh/force 1.200 Step Time 49330000 98660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32364e+03 2.37714e+04 1.65682e+04 1.76655e+02 2.80611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35029e+04 -2.65955e+03 -1.48092e+05 5.33536e+02 -1.36075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50280e+04 -8.10468e+04 1.47659e+06 3.02955e+02 -2.50906e+01 Constr. rmsd 3.28637e-06 DD step 49334999 vol min/aver 0.322 load imb.: force 6.7% pme mesh/force 1.232 Step Time 49335000 98670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34535e+03 2.38407e+04 1.68333e+04 1.74996e+02 2.76117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33555e+04 -2.34870e+03 -1.48545e+05 5.75472e+02 -1.35718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50496e+04 -8.06683e+04 1.47676e+06 3.03074e+02 1.29496e+02 Constr. rmsd 3.19035e-06 DD step 49339999 vol min/aver 0.351 load imb.: force 6.3% pme mesh/force 1.214 Step Time 49340000 98680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27530e+03 2.39372e+04 1.68485e+04 1.40644e+02 2.73529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36948e+04 -2.27370e+03 -1.48446e+05 5.64668e+02 -1.35913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55344e+04 -8.03786e+04 1.47698e+06 3.05743e+02 3.47902e+02 Constr. rmsd 3.18914e-06 DD step 49344999 vol min/aver 0.352 load imb.: force 8.7% pme mesh/force 1.214 Step Time 49345000 98690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21157e+03 2.42258e+04 1.70050e+04 1.89849e+02 2.82151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34172e+04 -2.67721e+03 -1.49131e+05 5.85150e+02 -1.36187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48388e+04 -8.13482e+04 1.47703e+06 3.01913e+02 9.03634e+01 Constr. rmsd 3.25525e-06 DD step 49349999 vol min/aver 0.401 load imb.: force 4.9% pme mesh/force 1.215 Step Time 49350000 98700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43654e+03 2.39470e+04 1.68969e+04 1.34383e+02 2.77648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34581e+04 -2.00378e+03 -1.49230e+05 6.22585e+02 -1.35878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49695e+04 -8.09088e+04 1.47726e+06 3.02632e+02 9.78448e+01 Constr. rmsd 3.27829e-06 DD step 49354999 vol min/aver 0.361 load imb.: force 4.7% pme mesh/force 1.243 Step Time 49355000 98710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41801e+03 2.40410e+04 1.70051e+04 1.64087e+02 2.87791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35894e+04 -2.39725e+03 -1.48189e+05 6.05203e+02 -1.35064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53815e+04 -7.96824e+04 1.47730e+06 3.04901e+02 -1.95294e+02 Constr. rmsd 3.28875e-06 DD step 49359999 vol min/aver 0.351 load imb.: force 6.0% pme mesh/force 1.249 Step Time 49360000 98720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30991e+03 2.39411e+04 1.67822e+04 1.74524e+02 2.86289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36912e+04 -1.76930e+03 -1.48604e+05 5.94149e+02 -1.35399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58765e+04 -7.95228e+04 1.47736e+06 3.07626e+02 7.06859e+02 Constr. rmsd 3.16425e-06 DD step 49364999 vol min/aver 0.355 load imb.: force 6.9% pme mesh/force 1.232 Step Time 49365000 98730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29202e+03 2.32096e+04 1.68871e+04 1.30991e+02 2.95235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36816e+04 -2.49166e+03 -1.47304e+05 5.71935e+02 -1.35434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51867e+04 -8.02469e+04 1.47756e+06 3.03829e+02 3.19028e+02 Constr. rmsd 3.26702e-06 DD step 49369999 vol min/aver 0.323 load imb.: force 5.4% pme mesh/force 1.202 Step Time 49370000 98740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37290e+03 2.41699e+04 1.69117e+04 1.71375e+02 2.82492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33029e+04 -2.08816e+03 -1.47852e+05 5.86641e+02 -1.34205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55833e+04 -7.86221e+04 1.47768e+06 3.06012e+02 -1.17729e+01 Constr. rmsd 3.07309e-06 DD step 49374999 vol min/aver 0.329 load imb.: force 6.2% pme mesh/force 1.190 Step Time 49375000 98750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33739e+03 2.43412e+04 1.67894e+04 1.67557e+02 2.78438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36944e+04 -2.42531e+03 -1.47866e+05 6.22188e+02 -1.34943e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44010e+04 -8.05424e+04 1.47786e+06 2.99503e+02 -3.92568e+02 Constr. rmsd 3.01742e-06 DD step 49379999 vol min/aver 0.311 load imb.: force 5.2% pme mesh/force 1.192 Step Time 49380000 98760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26812e+03 2.42133e+04 1.67445e+04 1.79434e+02 2.74903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33595e+04 -3.45371e+03 -1.47195e+05 5.97483e+02 -1.35257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55035e+04 -7.97531e+04 1.47814e+06 3.05572e+02 -7.75576e+02 Constr. rmsd 3.25230e-06 DD step 49384999 vol min/aver 0.314 load imb.: force 6.6% pme mesh/force 1.212 Step Time 49385000 98770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30055e+03 2.37427e+04 1.69232e+04 1.44393e+02 2.87248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36210e+04 -2.14712e+03 -1.49273e+05 5.53633e+02 -1.36504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46955e+04 -8.18090e+04 1.47855e+06 3.01124e+02 -1.87305e+01 Constr. rmsd 3.17012e-06 DD step 49389999 vol min/aver 0.382 load imb.: force 8.5% pme mesh/force 1.174 Step Time 49390000 98780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43651e+03 2.41114e+04 1.68907e+04 1.64095e+02 2.85443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36368e+04 -2.83409e+03 -1.46821e+05 5.62226e+02 -1.34272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48973e+04 -7.93750e+04 1.47832e+06 3.02235e+02 -3.21848e+02 Constr. rmsd 3.31425e-06 DD step 49394999 vol min/aver 0.383 load imb.: force 6.8% pme mesh/force 1.201 Step Time 49395000 98790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32064e+03 2.39181e+04 1.70782e+04 1.63305e+02 2.88100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38300e+04 -2.43204e+03 -1.47528e+05 5.86587e+02 -1.34842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54306e+04 -7.94111e+04 1.47848e+06 3.05171e+02 4.17794e+02 Constr. rmsd 3.31164e-06 DD step 49399999 vol min/aver 0.341 load imb.: force 9.2% pme mesh/force 1.222 Step Time 49400000 98800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37444e+03 2.38926e+04 1.67483e+04 1.69271e+02 2.84229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38388e+04 -2.08036e+03 -1.48743e+05 5.51206e+02 -1.36084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52526e+04 -8.08313e+04 1.47887e+06 3.04191e+02 5.51586e+02 Constr. rmsd 3.12804e-06 DD step 49404999 vol min/aver 0.345 load imb.: force 5.7% pme mesh/force 1.180 Step Time 49405000 98810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36639e+03 2.37386e+04 1.68194e+04 2.02186e+02 2.73203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36096e+04 -2.66911e+03 -1.49109e+05 5.68919e+02 -1.36960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52399e+04 -8.17202e+04 1.47912e+06 3.04121e+02 -3.35534e+02 Constr. rmsd 3.15809e-06 DD step 49409999 vol min/aver 0.345 load imb.: force 7.2% pme mesh/force 1.203 Step Time 49410000 98820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50242e+03 2.41255e+04 1.67337e+04 1.36676e+02 2.79681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32471e+04 -2.29870e+03 -1.49372e+05 5.57214e+02 -1.36065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48487e+04 -8.12164e+04 1.47925e+06 3.01967e+02 -1.25105e+02 Constr. rmsd 3.14617e-06 DD step 49414999 vol min/aver 0.366 load imb.: force 5.8% pme mesh/force 1.243 Step Time 49415000 98830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41014e+03 2.37928e+04 1.70138e+04 2.04170e+02 2.79185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35924e+04 -2.26272e+03 -1.48626e+05 5.57918e+02 -1.35711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54636e+04 -8.02472e+04 1.47935e+06 3.05353e+02 -6.96218e+02 Constr. rmsd 3.40123e-06 DD step 49419999 vol min/aver 0.383 load imb.: force 18.5% pme mesh/force 1.113 Step Time 49420000 98840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31624e+03 2.39163e+04 1.69374e+04 1.75856e+02 2.91045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38908e+04 -2.08601e+03 -1.47795e+05 5.88789e+02 -1.34927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51189e+04 -7.98081e+04 1.47926e+06 3.03455e+02 -9.08938e+01 Constr. rmsd 3.20176e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49424999 vol min/aver 0.309! load imb.: force 5.4% pme mesh/force 1.245 Step Time 49425000 98850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42292e+03 2.36229e+04 1.66973e+04 1.56907e+02 2.79605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36367e+04 -1.77039e+03 -1.49036e+05 5.59511e+02 -1.36188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48700e+04 -8.13175e+04 1.47958e+06 3.02085e+02 1.66926e+01 Constr. rmsd 3.16244e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49429999 vol min/aver 0.320! load imb.: force 8.1% pme mesh/force 1.213 Step Time 49430000 98860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43881e+03 2.41026e+04 1.68462e+04 1.67126e+02 2.77010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35744e+04 -1.91594e+03 -1.48182e+05 5.68097e+02 -1.34779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53034e+04 -7.94755e+04 1.47968e+06 3.04471e+02 2.82366e+02 Constr. rmsd 3.18071e-06 DD step 49434999 vol min/aver 0.414 load imb.: force 6.7% pme mesh/force 1.220 Step Time 49435000 98870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42743e+03 2.44142e+04 1.68655e+04 1.68630e+02 2.75008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39084e+04 -2.11411e+03 -1.48000e+05 6.04787e+02 -1.34792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53165e+04 -7.94756e+04 1.47983e+06 3.04543e+02 1.45523e+02 Constr. rmsd 3.34118e-06 DD step 49439999 vol min/aver 0.429 load imb.: force 12.5% pme mesh/force 1.212 Step Time 49440000 98880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55451e+03 2.40701e+04 1.66429e+04 1.63153e+02 2.80861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35607e+04 -1.95149e+03 -1.48442e+05 5.53396e+02 -1.35161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46157e+04 -8.05456e+04 1.47996e+06 3.00685e+02 2.13438e+02 Constr. rmsd 3.14553e-06 DD step 49444999 vol min/aver 0.405 load imb.: force 4.7% pme mesh/force 1.227 Step Time 49445000 98890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34474e+03 2.40743e+04 1.67147e+04 1.49056e+02 2.75863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35898e+04 -2.53832e+03 -1.47733e+05 5.58310e+02 -1.35261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48088e+04 -8.04522e+04 1.48023e+06 3.01748e+02 2.23385e+02 Constr. rmsd 3.12604e-06 DD step 49449999 vol min/aver 0.346 load imb.: force 6.9% pme mesh/force 1.223 Step Time 49450000 98900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30373e+03 2.39387e+04 1.69906e+04 2.06531e+02 2.88272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34083e+04 -2.29324e+03 -1.48403e+05 5.54611e+02 -1.35228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55351e+04 -7.96926e+04 1.48055e+06 3.05746e+02 4.20572e+01 Constr. rmsd 3.28762e-06 DD step 49454999 vol min/aver 0.344 load imb.: force 5.2% pme mesh/force 1.191 Step Time 49455000 98910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27652e+03 2.42522e+04 1.69384e+04 1.93355e+02 2.87317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36628e+04 -2.71899e+03 -1.47758e+05 5.64379e+02 -1.35041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50298e+04 -8.00117e+04 1.48074e+06 3.02965e+02 -3.11567e+02 Constr. rmsd 3.22419e-06 DD step 49459999 vol min/aver 0.348 load imb.: force 6.6% pme mesh/force 1.193 Step Time 49460000 98920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40471e+03 2.42365e+04 1.69774e+04 1.65116e+02 2.90630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34144e+04 -2.43796e+03 -1.48857e+05 5.78080e+02 -1.35441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48103e+04 -8.06305e+04 1.48090e+06 3.01756e+02 -4.33917e+02 Constr. rmsd 3.22809e-06 DD step 49464999 vol min/aver 0.339 load imb.: force 5.6% pme mesh/force 1.198 Step Time 49465000 98930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33739e+03 2.42503e+04 1.68393e+04 1.64280e+02 2.73026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37299e+04 -2.81190e+03 -1.48340e+05 5.60130e+02 -1.36000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48778e+04 -8.11220e+04 1.48106e+06 3.02128e+02 -2.30603e+02 Constr. rmsd 3.24512e-06 DD step 49469999 vol min/aver 0.371 load imb.: force 7.2% pme mesh/force 1.201 Step Time 49470000 98940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34460e+03 2.36331e+04 1.68176e+04 1.84502e+02 2.92471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36254e+04 -2.61183e+03 -1.48255e+05 5.50568e+02 -1.36037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42199e+04 -8.18174e+04 1.48098e+06 2.98506e+02 -1.88717e+02 Constr. rmsd 3.08244e-06 DD step 49474999 vol min/aver 0.356 load imb.: force 33.9% pme mesh/force 1.002 Step Time 49475000 98950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32707e+03 2.37578e+04 1.69371e+04 1.59967e+02 2.86912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36007e+04 -2.72775e+03 -1.48434e+05 5.84449e+02 -1.36127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52174e+04 -8.09100e+04 1.48139e+06 3.03998e+02 -2.07613e+02 Constr. rmsd 3.11437e-06 DD step 49479999 vol min/aver 0.400 load imb.: force 7.7% pme mesh/force 1.183 Step Time 49480000 98960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37243e+03 2.44193e+04 1.68095e+04 1.63207e+02 2.89332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37525e+04 -1.47418e+03 -1.48958e+05 5.63443e+02 -1.34964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49852e+04 -7.99783e+04 1.48133e+06 3.02719e+02 5.88415e+02 Constr. rmsd 3.29723e-06 DD step 49484999 vol min/aver 0.330 load imb.: force 5.8% pme mesh/force 1.236 Step Time 49485000 98970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32991e+03 2.42188e+04 1.69813e+04 1.90300e+02 2.76961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34143e+04 -2.85262e+03 -1.48224e+05 5.83692e+02 -1.35417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49883e+04 -8.04288e+04 1.48187e+06 3.02736e+02 -1.42938e+02 Constr. rmsd 3.09816e-06 DD step 49489999 vol min/aver 0.329 load imb.: force 5.2% pme mesh/force 1.225 Step Time 49490000 98980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34862e+03 2.37990e+04 1.68878e+04 1.85965e+02 2.81151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34168e+04 -2.50797e+03 -1.48571e+05 5.73456e+02 -1.35890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53618e+04 -8.05281e+04 1.48202e+06 3.04792e+02 2.32742e+02 Constr. rmsd 3.27986e-06 DD step 49494999 vol min/aver 0.388 load imb.: force 6.1% pme mesh/force 1.222 Step Time 49495000 98990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26733e+03 2.41423e+04 1.70375e+04 1.66576e+02 2.76234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37113e+04 -2.37402e+03 -1.48982e+05 5.64197e+02 -1.36127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47720e+04 -8.13547e+04 1.48223e+06 3.01545e+02 7.28446e+02 Constr. rmsd 3.16439e-06 DD step 49499999 vol min/aver 0.320 load imb.: force 9.3% pme mesh/force 1.202 Step Time 49500000 99000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34781e+03 2.44755e+04 1.70938e+04 1.78935e+02 2.87921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35288e+04 -2.28639e+03 -1.48723e+05 5.79400e+02 -1.34983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50712e+04 -7.99120e+04 1.48246e+06 3.03192e+02 3.38437e+02 Constr. rmsd 3.19430e-06 DD step 49504999 vol min/aver 0.319 load imb.: force 5.5% pme mesh/force 1.234 Step Time 49505000 99010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40773e+03 2.43164e+04 1.67598e+04 1.50444e+02 2.88823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32069e+04 -1.64887e+03 -1.49293e+05 5.76308e+02 -1.35050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49593e+04 -8.00904e+04 1.48241e+06 3.02577e+02 3.63563e+02 Constr. rmsd 3.15924e-06 DD step 49509999 vol min/aver 0.318 load imb.: force 8.7% pme mesh/force 1.221 Step Time 49510000 99020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49150e+03 2.38134e+04 1.70078e+04 1.66435e+02 2.89735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35718e+04 -2.28509e+03 -1.48310e+05 5.46695e+02 -1.35244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55396e+04 -7.97043e+04 1.48224e+06 3.05771e+02 1.02892e+02 Constr. rmsd 3.21472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49514999 vol min/aver 0.302! load imb.: force 5.7% pme mesh/force 1.234 Step Time 49515000 99030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41026e+03 2.42892e+04 1.68337e+04 1.37829e+02 2.77183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35405e+04 -2.51794e+03 -1.48733e+05 5.67984e+02 -1.35781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53066e+04 -8.04741e+04 1.48252e+06 3.04488e+02 9.91824e+00 Constr. rmsd 3.22041e-06 DD step 49519999 vol min/aver 0.347 load imb.: force 5.3% pme mesh/force 1.229 Step Time 49520000 99040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44769e+03 2.37474e+04 1.69972e+04 1.96555e+02 2.85385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36309e+04 -1.58067e+03 -1.48616e+05 6.29286e+02 -1.34955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53361e+04 -7.96190e+04 1.48275e+06 3.04651e+02 9.22583e+01 Constr. rmsd 3.12691e-06 DD step 49524999 vol min/aver 0.385 load imb.: force 7.3% pme mesh/force 1.214 Step Time 49525000 99050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28897e+03 2.39517e+04 1.69968e+04 1.64081e+02 2.87949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36678e+04 -2.60313e+03 -1.48429e+05 5.66301e+02 -1.35853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56441e+04 -8.02086e+04 1.48302e+06 3.06347e+02 2.15810e+02 Constr. rmsd 3.13540e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49529999 vol min/aver 0.326! load imb.: force 25.5% pme mesh/force 1.018 Step Time 49530000 99060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40134e+03 2.37956e+04 1.66229e+04 1.58969e+02 2.87529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32000e+04 -3.22003e+03 -1.47440e+05 6.10047e+02 -1.35396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46541e+04 -8.07423e+04 1.48282e+06 3.00896e+02 -3.49321e+02 Constr. rmsd 3.09872e-06 DD step 49534999 vol min/aver 0.336 load imb.: force 7.8% pme mesh/force 1.233 Step Time 49535000 99070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49413e+03 2.42532e+04 1.68998e+04 1.71784e+02 2.76873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36562e+04 -2.52626e+03 -1.48016e+05 6.01344e+02 -1.35010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48712e+04 -8.01384e+04 1.48330e+06 3.02092e+02 -3.88881e+02 Constr. rmsd 3.23186e-06 DD step 49539999 vol min/aver 0.450 load imb.: force 6.0% pme mesh/force 1.233 Step Time 49540000 99080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18288e+03 2.38694e+04 1.69636e+04 1.84643e+02 2.93912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37454e+04 -2.50380e+03 -1.47522e+05 5.53869e+02 -1.35078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44199e+04 -8.06583e+04 1.48335e+06 2.99607e+02 2.12598e+02 Constr. rmsd 3.38779e-06 DD step 49544999 vol min/aver 0.436 load imb.: force 4.2% pme mesh/force 1.220 Step Time 49545000 99090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32340e+03 2.37306e+04 1.70713e+04 1.66589e+02 2.89046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34477e+04 -2.86122e+03 -1.47996e+05 6.30049e+02 -1.35492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56166e+04 -7.98758e+04 1.48358e+06 3.06195e+02 -2.88340e+02 Constr. rmsd 3.17439e-06 DD step 49549999 vol min/aver 0.479 load imb.: force 7.2% pme mesh/force 1.182 Step Time 49550000 99100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41814e+03 2.43372e+04 1.71305e+04 1.73949e+02 2.85552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34861e+04 -2.45990e+03 -1.47590e+05 5.84115e+02 -1.34036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49209e+04 -7.91153e+04 1.48372e+06 3.02365e+02 -1.50064e+02 Constr. rmsd 3.20953e-06 DD step 49554999 vol min/aver 0.396 load imb.: force 5.8% pme mesh/force 1.215 Step Time 49555000 99110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50130e+03 2.42126e+04 1.70083e+04 1.59038e+02 2.77443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34412e+04 -2.29469e+03 -1.47415e+05 6.14848e+02 -1.33881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57004e+04 -7.81805e+04 1.48358e+06 3.06656e+02 -1.21744e+01 Constr. rmsd 3.30674e-06 DD step 49559999 vol min/aver 0.385 load imb.: force 9.0% pme mesh/force 1.183 Step Time 49560000 99120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33195e+03 2.39946e+04 1.69133e+04 1.84632e+02 2.81794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36690e+04 -2.10890e+03 -1.49381e+05 5.65188e+02 -1.36352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46886e+04 -8.16630e+04 1.48396e+06 3.01086e+02 3.31998e+01 Constr. rmsd 3.07938e-06 DD step 49564999 vol min/aver 0.345 load imb.: force 5.8% pme mesh/force 1.221 Step Time 49565000 99130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45218e+03 2.39450e+04 1.69321e+04 1.58225e+02 2.77661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37082e+04 -2.64698e+03 -1.48047e+05 5.65292e+02 -1.35573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50679e+04 -8.05048e+04 1.48389e+06 3.03174e+02 -1.26982e+02 Constr. rmsd 3.26576e-06 DD step 49569999 vol min/aver 0.428 load imb.: force 4.9% pme mesh/force 1.246 Step Time 49570000 99140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52836e+03 2.40096e+04 1.68488e+04 1.42143e+02 2.80478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35495e+04 -2.15641e+03 -1.48530e+05 5.90499e+02 -1.35312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44562e+04 -8.08557e+04 1.48427e+06 2.99806e+02 1.02975e+02 Constr. rmsd 3.14375e-06 DD step 49574999 vol min/aver 0.373 load imb.: force 4.8% pme mesh/force 1.227 Step Time 49575000 99150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28137e+03 2.41394e+04 1.69778e+04 1.64613e+02 2.73632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38177e+04 -1.89747e+03 -1.48042e+05 5.81642e+02 -1.34876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54629e+04 -7.94128e+04 1.48431e+06 3.05349e+02 6.96720e+01 Constr. rmsd 3.08749e-06 DD step 49579999 vol min/aver 0.356 load imb.: force 6.5% pme mesh/force 1.211 Step Time 49580000 99160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34539e+03 2.41238e+04 1.69818e+04 1.51897e+02 2.94083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37051e+04 -2.11919e+03 -1.48401e+05 5.85160e+02 -1.35097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51375e+04 -7.99591e+04 1.48456e+06 3.03557e+02 3.97284e+02 Constr. rmsd 3.27947e-06 DD step 49584999 vol min/aver 0.382 load imb.: force 15.7% pme mesh/force 1.033 Step Time 49585000 99170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42575e+03 2.39871e+04 1.70900e+04 1.86812e+02 2.84767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38813e+04 -2.64614e+03 -1.47311e+05 5.97089e+02 -1.34704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54784e+04 -7.92252e+04 1.48474e+06 3.05434e+02 -1.59441e+02 Constr. rmsd 3.14902e-06 DD step 49589999 vol min/aver 0.364 load imb.: force 6.2% pme mesh/force 1.206 Step Time 49590000 99180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23301e+03 2.42540e+04 1.69726e+04 1.57577e+02 2.78188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37942e+04 -1.99614e+03 -1.48788e+05 5.48501e+02 -1.35631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48269e+04 -8.08039e+04 1.48487e+06 3.01847e+02 -2.10297e+02 Constr. rmsd 3.09880e-06 DD step 49594999 vol min/aver 0.356 load imb.: force 6.0% pme mesh/force 1.214 Step Time 49595000 99190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23017e+03 2.40251e+04 1.67685e+04 1.49310e+02 2.86813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33940e+04 -2.78816e+03 -1.48110e+05 5.88261e+02 -1.35663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45423e+04 -8.11208e+04 1.48520e+06 3.00280e+02 2.42153e+02 Constr. rmsd 3.03395e-06 DD step 49599999 vol min/aver 0.357 load imb.: force 7.7% pme mesh/force 1.193 Step Time 49600000 99200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39631e+03 2.40135e+04 1.67750e+04 1.66730e+02 2.78015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33077e+04 -2.56338e+03 -1.48478e+05 5.54753e+02 -1.35663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47882e+04 -8.08746e+04 1.48535e+06 3.01635e+02 -4.05955e+02 Constr. rmsd 3.42618e-06 DD step 49604999 vol min/aver 0.400 load imb.: force 6.5% pme mesh/force 1.189 Step Time 49605000 99210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37199e+03 2.39303e+04 1.69422e+04 1.70425e+02 2.86330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38647e+04 -2.85703e+03 -1.47648e+05 5.82572e+02 -1.35509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50336e+04 -8.04750e+04 1.48537e+06 3.02986e+02 1.51188e+02 Constr. rmsd 3.13442e-06 DD step 49609999 vol min/aver 0.332 load imb.: force 5.7% pme mesh/force 1.241 Step Time 49610000 99220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32553e+03 2.41936e+04 1.67360e+04 1.70991e+02 2.74173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34166e+04 -2.37040e+03 -1.48966e+05 5.72481e+02 -1.36013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56530e+04 -8.03595e+04 1.48562e+06 3.06396e+02 -2.33697e+02 Constr. rmsd 3.25188e-06 DD step 49614999 vol min/aver 0.353 load imb.: force 5.4% pme mesh/force 1.218 Step Time 49615000 99230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42774e+03 2.37788e+04 1.69014e+04 1.90275e+02 2.78274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35380e+04 -1.92516e+03 -1.49050e+05 5.17698e+02 -1.35914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55521e+04 -8.03619e+04 1.48572e+06 3.05840e+02 -7.32923e+00 Constr. rmsd 3.23849e-06 DD step 49619999 vol min/aver 0.344 load imb.: force 8.3% pme mesh/force 1.153 Step Time 49620000 99240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44004e+03 2.41108e+04 1.68611e+04 1.85368e+02 2.86103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31312e+04 -1.72400e+03 -1.49786e+05 5.66362e+02 -1.35617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45253e+04 -8.10915e+04 1.48608e+06 3.00187e+02 5.64032e+01 Constr. rmsd 3.12145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49624999 vol min/aver 0.329! load imb.: force 5.3% pme mesh/force 1.200 Step Time 49625000 99250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40762e+03 2.40119e+04 1.69008e+04 1.36053e+02 2.78093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37538e+04 -2.03948e+03 -1.48493e+05 5.48781e+02 -1.35500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44329e+04 -8.10676e+04 1.48616e+06 2.99678e+02 4.25716e+02 Constr. rmsd 3.14896e-06 DD step 49629999 vol min/aver 0.349 load imb.: force 8.4% pme mesh/force 1.190 Step Time 49630000 99260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22203e+03 2.40511e+04 1.70422e+04 1.68956e+02 2.86316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37338e+04 -2.73545e+03 -1.47852e+05 5.53530e+02 -1.35420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55341e+04 -7.98864e+04 1.48619e+06 3.05741e+02 2.83486e+02 Constr. rmsd 3.17316e-06 DD step 49634999 vol min/aver 0.313 load imb.: force 7.7% pme mesh/force 1.211 Step Time 49635000 99270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25982e+03 2.42555e+04 1.67482e+04 1.64561e+02 2.77928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35230e+04 -2.12818e+03 -1.49067e+05 5.60384e+02 -1.35950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47104e+04 -8.12398e+04 1.48621e+06 3.01206e+02 -1.64059e+02 Constr. rmsd 3.19185e-06 DD step 49639999 vol min/aver 0.383 load imb.: force 13.9% pme mesh/force 1.117 Step Time 49640000 99280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43714e+03 2.39418e+04 1.68740e+04 1.58271e+02 2.74619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36380e+04 -1.88301e+03 -1.49134e+05 6.02433e+02 -1.35896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49004e+04 -8.09951e+04 1.48644e+06 3.02252e+02 -1.29497e+02 Constr. rmsd 3.14840e-06 DD step 49644999 vol min/aver 0.332 load imb.: force 5.8% pme mesh/force 1.194 Step Time 49645000 99290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31532e+03 2.42046e+04 1.68305e+04 1.70853e+02 2.87668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33254e+04 -1.98955e+03 -1.48752e+05 5.85369e+02 -1.35083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51375e+04 -7.99458e+04 1.48634e+06 3.03557e+02 -3.67019e+02 Constr. rmsd 3.17222e-06 DD step 49649999 vol min/aver 0.402 load imb.: force 6.7% pme mesh/force 1.199 Step Time 49650000 99300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28076e+03 2.42652e+04 1.70248e+04 2.12718e+02 2.82121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35375e+04 -2.12571e+03 -1.48423e+05 5.80221e+02 -1.34901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54419e+04 -7.94596e+04 1.48681e+06 3.05233e+02 -6.57516e+01 Constr. rmsd 3.29234e-06 DD step 49654999 vol min/aver 0.313 load imb.: force 6.1% pme mesh/force 1.208 Step Time 49655000 99310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31333e+03 2.41807e+04 1.69068e+04 1.85220e+02 2.85893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32486e+04 -2.27721e+03 -1.48649e+05 5.31339e+02 -1.35199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54561e+04 -7.97427e+04 1.48692e+06 3.05312e+02 2.54440e+02 Constr. rmsd 3.29475e-06 DD step 49659999 vol min/aver 0.313 load imb.: force 7.1% pme mesh/force 1.232 Step Time 49660000 99320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46049e+03 2.39701e+04 1.69866e+04 1.78893e+02 2.79865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34752e+04 -2.84492e+03 -1.48067e+05 5.91559e+02 -1.35400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64739e+04 -7.89265e+04 1.48704e+06 3.10915e+02 -2.14518e+02 Constr. rmsd 3.16906e-06 DD step 49664999 vol min/aver 0.339 load imb.: force 6.5% pme mesh/force 1.197 Step Time 49665000 99330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29404e+03 2.40978e+04 1.69858e+04 1.52298e+02 2.81071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34466e+04 -2.46562e+03 -1.48426e+05 6.40000e+02 -1.35357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55738e+04 -7.97836e+04 1.48717e+06 3.05960e+02 -1.37527e+02 Constr. rmsd 3.27465e-06 DD step 49669999 vol min/aver 0.328 load imb.: force 6.8% pme mesh/force 1.246 Step Time 49670000 99340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36436e+03 2.45085e+04 1.71211e+04 1.83859e+02 2.75836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35012e+04 -2.18612e+03 -1.47488e+05 6.13476e+02 -1.33626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55784e+04 -7.80474e+04 1.48727e+06 3.05985e+02 -3.56456e+02 Constr. rmsd 3.24627e-06 DD step 49674999 vol min/aver 0.339 load imb.: force 6.5% pme mesh/force 1.233 Step Time 49675000 99350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52937e+03 2.41564e+04 1.68503e+04 1.71570e+02 2.78302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35227e+04 -2.07954e+03 -1.49106e+05 5.92203e+02 -1.35625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57099e+04 -7.99152e+04 1.48753e+06 3.06709e+02 -1.13237e+02 Constr. rmsd 3.18646e-06 DD step 49679999 vol min/aver 0.353 load imb.: force 5.9% pme mesh/force 1.217 Step Time 49680000 99360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26894e+03 2.38034e+04 1.70205e+04 1.85400e+02 2.85481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33887e+04 -2.59353e+03 -1.48417e+05 6.31074e+02 -1.35635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47078e+04 -8.09273e+04 1.48777e+06 3.01192e+02 2.85010e+02 Constr. rmsd 3.24607e-06 DD step 49684999 vol min/aver 0.414 load imb.: force 4.2% pme mesh/force 1.230 Step Time 49685000 99370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17265e+03 2.37092e+04 1.68751e+04 1.63262e+02 2.87173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38124e+04 -2.66013e+03 -1.48148e+05 5.51383e+02 -1.36277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46061e+04 -8.16707e+04 1.48808e+06 3.00632e+02 6.37255e+01 Constr. rmsd 3.15101e-06 DD step 49689999 vol min/aver 0.376 load imb.: force 6.2% pme mesh/force 1.235 Step Time 49690000 99380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46545e+03 2.40679e+04 1.67966e+04 1.54580e+02 2.75184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32196e+04 -2.20946e+03 -1.48803e+05 5.88809e+02 -1.35407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49881e+04 -8.04186e+04 1.48803e+06 3.02735e+02 -3.23180e+02 Constr. rmsd 3.08438e-06 DD step 49694999 vol min/aver 0.402 load imb.: force 10.9% pme mesh/force 1.197 Step Time 49695000 99390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49587e+03 2.38776e+04 1.69629e+04 1.97592e+02 2.88506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34521e+04 -2.62947e+03 -1.48463e+05 5.82639e+02 -1.35543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49123e+04 -8.06309e+04 1.48833e+06 3.02317e+02 -4.58125e+02 Constr. rmsd 3.20504e-06 DD step 49699999 vol min/aver 0.388 load imb.: force 7.3% pme mesh/force 1.189 Step Time 49700000 99400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34532e+03 2.37954e+04 1.68911e+04 1.77868e+02 2.81172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33397e+04 -2.43528e+03 -1.49720e+05 5.86314e+02 -1.36888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46890e+04 -8.21986e+04 1.48876e+06 3.01088e+02 -4.35948e+01 Constr. rmsd 3.09034e-06 DD step 49704999 vol min/aver 0.378 load imb.: force 8.1% pme mesh/force 1.254 Step Time 49705000 99410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36928e+03 2.40495e+04 1.66754e+04 1.35783e+02 2.81785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31297e+04 -1.89532e+03 -1.49777e+05 5.92728e+02 -1.36161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61739e+04 -7.99875e+04 1.48857e+06 3.09263e+02 -1.36666e+02 Constr. rmsd 3.27449e-06 DD step 49709999 vol min/aver 0.333 load imb.: force 5.9% pme mesh/force 1.207 Step Time 49710000 99420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45017e+03 2.40317e+04 1.68672e+04 1.53520e+02 2.92607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35076e+04 -2.06617e+03 -1.48967e+05 5.90965e+02 -1.35522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58052e+04 -7.97164e+04 1.48880e+06 3.07233e+02 2.27194e+02 Constr. rmsd 3.24675e-06 DD step 49714999 vol min/aver 0.331 load imb.: force 7.6% pme mesh/force 1.227 Step Time 49715000 99430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45971e+03 2.39416e+04 1.66854e+04 1.58239e+02 2.70174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31441e+04 -3.05757e+03 -1.47904e+05 6.15400e+02 -1.35544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52197e+04 -8.03242e+04 1.48888e+06 3.04010e+02 -1.95490e+02 Constr. rmsd 3.23599e-06 DD step 49719999 vol min/aver 0.332 load imb.: force 7.0% pme mesh/force 1.241 Step Time 49720000 99440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39642e+03 2.40383e+04 1.69280e+04 1.57999e+02 2.87179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34346e+04 -1.97983e+03 -1.48397e+05 5.97955e+02 -1.34821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53757e+04 -7.94453e+04 1.48892e+06 3.04869e+02 2.02568e+02 Constr. rmsd 3.06876e-06 DD step 49724999 vol min/aver 0.352 load imb.: force 6.5% pme mesh/force 1.206 Step Time 49725000 99450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56222e+03 2.39833e+04 1.69436e+04 1.63837e+02 2.79459e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29636e+04 -2.70865e+03 -1.47860e+05 5.86194e+02 -1.34499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53598e+04 -7.91389e+04 1.48913e+06 3.04781e+02 -2.94346e+02 Constr. rmsd 3.18114e-06 DD step 49729999 vol min/aver 0.336 load imb.: force 6.2% pme mesh/force 1.221 Step Time 49730000 99460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47292e+03 2.46128e+04 1.66862e+04 1.43104e+02 2.81754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31732e+04 -2.44301e+03 -1.48050e+05 5.74261e+02 -1.34360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51038e+04 -7.92561e+04 1.48926e+06 3.03372e+02 -5.08996e+02 Constr. rmsd 3.19133e-06 DD step 49734999 vol min/aver 0.381 load imb.: force 6.1% pme mesh/force 1.172 Step Time 49735000 99470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43566e+03 2.40456e+04 1.68544e+04 1.70734e+02 2.75277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29484e+04 -1.70429e+03 -1.49622e+05 5.90404e+02 -1.35425e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52901e+04 -8.01348e+04 1.48951e+06 3.04398e+02 1.21725e+01 Constr. rmsd 3.19158e-06 DD step 49739999 vol min/aver 0.353 load imb.: force 7.3% pme mesh/force 1.210 Step Time 49740000 99480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32398e+03 2.46263e+04 1.69128e+04 1.58499e+02 2.93767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31902e+04 -1.90322e+03 -1.48567e+05 5.77475e+02 -1.34124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51171e+04 -7.90065e+04 1.48968e+06 3.03445e+02 6.37648e+02 Constr. rmsd 3.32632e-06 DD step 49744999 vol min/aver 0.403 load imb.: force 5.6% pme mesh/force 1.236 Step Time 49745000 99490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41735e+03 2.40881e+04 1.67911e+04 1.39728e+02 2.84215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32227e+04 -1.93492e+03 -1.48481e+05 5.74518e+02 -1.34785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57134e+04 -7.90721e+04 1.49000e+06 3.06728e+02 -1.58345e+02 Constr. rmsd 3.18752e-06 DD step 49749999 vol min/aver 0.348 load imb.: force 8.5% pme mesh/force 1.194 Step Time 49750000 99500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45457e+03 2.38849e+04 1.65240e+04 1.78275e+02 2.82866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27661e+04 -2.41551e+03 -1.48920e+05 5.72031e+02 -1.35659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53990e+04 -8.02600e+04 1.48997e+06 3.04997e+02 -1.54088e+02 Constr. rmsd 3.11542e-06 DD step 49754999 vol min/aver 0.374 load imb.: force 5.5% pme mesh/force 1.230 Step Time 49755000 99510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40074e+03 2.41076e+04 1.68590e+04 1.55465e+02 2.82611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32279e+04 -2.70906e+03 -1.48489e+05 6.13008e+02 -1.35464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48684e+04 -8.05958e+04 1.49034e+06 3.02076e+02 -8.01968e+01 Constr. rmsd 3.22137e-06 DD step 49759999 vol min/aver 0.339 load imb.: force 4.8% pme mesh/force 1.222 Step Time 49760000 99520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36247e+03 2.38490e+04 1.68603e+04 1.97215e+02 2.92148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31153e+04 -2.43344e+03 -1.49130e+05 5.58802e+02 -1.35930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48848e+04 -8.10451e+04 1.49038e+06 3.02166e+02 -1.88988e+02 Constr. rmsd 3.13915e-06 DD step 49764999 vol min/aver 0.372 load imb.: force 8.1% pme mesh/force 1.197 Step Time 49765000 99530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21022e+03 2.40858e+04 1.66848e+04 1.63948e+02 2.90051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36718e+04 -2.26807e+03 -1.49261e+05 5.70636e+02 -1.36584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44163e+04 -8.21682e+04 1.49087e+06 2.99587e+02 6.26848e+02 Constr. rmsd 3.27704e-06 DD step 49769999 vol min/aver 0.331 load imb.: force 6.3% pme mesh/force 1.229 Step Time 49770000 99540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33016e+03 2.37089e+04 1.70496e+04 2.11182e+02 2.99138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35899e+04 -2.07498e+03 -1.49678e+05 5.40382e+02 -1.36511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49811e+04 -8.15302e+04 1.49098e+06 3.02696e+02 3.82322e+02 Constr. rmsd 3.18205e-06 DD step 49774999 vol min/aver 0.351 load imb.: force 7.2% pme mesh/force 1.199 Step Time 49775000 99550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32683e+03 2.41720e+04 1.68752e+04 1.81243e+02 2.81200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37010e+04 -2.93385e+03 -1.48054e+05 5.42095e+02 -1.35780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57068e+04 -8.00731e+04 1.49082e+06 3.06692e+02 -3.63668e+02 Constr. rmsd 3.17331e-06 DD step 49779999 vol min/aver 0.406 load imb.: force 6.4% pme mesh/force 1.231 Step Time 49780000 99560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55567e+03 2.39947e+04 1.67431e+04 1.82970e+02 2.77782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37842e+04 -2.81772e+03 -1.47414e+05 5.74243e+02 -1.35188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44732e+04 -8.07144e+04 1.49095e+06 2.99900e+02 -3.26391e+02 Constr. rmsd 3.15408e-06 DD step 49784999 vol min/aver 0.419 load imb.: force 9.3% pme mesh/force 1.205 Step Time 49785000 99570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52566e+03 2.46245e+04 1.68734e+04 1.51227e+02 2.80318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35992e+04 -2.41830e+03 -1.48400e+05 5.65363e+02 -1.34874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50132e+04 -7.98605e+04 1.49121e+06 3.02873e+02 3.00439e+02 Constr. rmsd 3.14992e-06 DD step 49789999 vol min/aver 0.358 load imb.: force 6.5% pme mesh/force 1.197 Step Time 49790000 99580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53865e+03 2.40529e+04 1.67185e+04 1.81033e+02 2.77761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36509e+04 -2.58911e+03 -1.48674e+05 5.58450e+02 -1.36087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49932e+04 -8.10933e+04 1.49116e+06 3.02763e+02 -6.89136e+01 Constr. rmsd 3.11383e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49794999 vol min/aver 0.334! load imb.: force 8.7% pme mesh/force 1.218 Step Time 49795000 99590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40253e+03 2.37389e+04 1.70583e+04 1.76935e+02 2.95751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33964e+04 -2.18075e+03 -1.48358e+05 5.90066e+02 -1.35010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52782e+04 -7.97322e+04 1.49137e+06 3.04332e+02 3.74606e+02 Constr. rmsd 3.12485e-06 DD step 49799999 vol min/aver 0.316 load imb.: force 7.2% pme mesh/force 1.231 Step Time 49800000 99600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38383e+03 2.37655e+04 1.68287e+04 1.46738e+02 2.92108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33389e+04 -2.36555e+03 -1.48273e+05 5.76048e+02 -1.35356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54565e+04 -7.98995e+04 1.49158e+06 3.05314e+02 8.16060e+01 Constr. rmsd 3.10862e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49804999 vol min/aver 0.309! load imb.: force 12.4% pme mesh/force 1.136 Step Time 49805000 99610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37698e+03 2.37921e+04 1.70060e+04 1.86046e+02 2.87207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40730e+04 -1.60028e+03 -1.48942e+05 6.04931e+02 -1.35777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48071e+04 -8.09702e+04 1.49163e+06 3.01739e+02 2.58998e+02 Constr. rmsd 3.09351e-06 DD step 49809999 vol min/aver 0.302 load imb.: force 6.3% pme mesh/force 1.231 Step Time 49810000 99620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20166e+03 2.39857e+04 1.69713e+04 1.46273e+02 2.87208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37083e+04 -2.75125e+03 -1.48117e+05 5.76551e+02 -1.35823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48184e+04 -8.10049e+04 1.49186e+06 3.01801e+02 -6.39756e+01 Constr. rmsd 3.12477e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49814999 vol min/aver 0.381! load imb.: force 7.5% pme mesh/force 1.182 Step Time 49815000 99630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17054e+03 2.39516e+04 1.69730e+04 1.83518e+02 2.89897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36217e+04 -2.20744e+03 -1.47869e+05 5.58142e+02 -1.34963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47378e+04 -8.02248e+04 1.49192e+06 3.01357e+02 3.39543e+02 Constr. rmsd 3.26285e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49819999 vol min/aver 0.322! load imb.: force 5.4% pme mesh/force 1.242 Step Time 49820000 99640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30900e+03 2.36022e+04 1.67487e+04 1.83643e+02 2.71224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32439e+04 -2.86573e+03 -1.48931e+05 5.66375e+02 -1.36918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51333e+04 -8.17851e+04 1.49225e+06 3.03534e+02 -2.62319e+02 Constr. rmsd 3.15737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49824999 vol min/aver 0.358! load imb.: force 9.0% pme mesh/force 1.231 Step Time 49825000 99650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41424e+03 2.37691e+04 1.67932e+04 1.79149e+02 2.83860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35502e+04 -3.07616e+03 -1.47870e+05 5.81097e+02 -1.35921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47626e+04 -8.11583e+04 1.49252e+06 3.01493e+02 -2.46408e+02 Constr. rmsd 3.23137e-06 DD step 49829999 vol min/aver 0.349 load imb.: force 6.5% pme mesh/force 1.243 Step Time 49830000 99660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32913e+03 2.39987e+04 1.66892e+04 1.64655e+02 2.81396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32837e+04 -2.53652e+03 -1.49248e+05 5.93842e+02 -1.36479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40195e+04 -8.24593e+04 1.49283e+06 2.97402e+02 1.22256e+02 Constr. rmsd 3.07662e-06 DD step 49834999 vol min/aver 0.312 load imb.: force 5.5% pme mesh/force 1.230 Step Time 49835000 99670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30333e+03 2.40258e+04 1.68157e+04 1.86651e+02 2.80573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37366e+04 -2.57247e+03 -1.47836e+05 5.72274e+02 -1.35436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44372e+04 -8.09987e+04 1.49268e+06 2.99702e+02 1.11236e+01 Constr. rmsd 3.12981e-06 DD step 49839999 vol min/aver 0.330 load imb.: force 6.2% pme mesh/force 1.257 Step Time 49840000 99680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36873e+03 2.40864e+04 1.68778e+04 1.38953e+02 2.77548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35687e+04 -2.15179e+03 -1.48394e+05 5.94995e+02 -1.35272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57109e+04 -7.95611e+04 1.49260e+06 3.06715e+02 -7.30484e+01 Constr. rmsd 3.22151e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49844999 vol min/aver 0.303! load imb.: force 7.9% pme mesh/force 1.244 Step Time 49845000 99690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39016e+03 2.42299e+04 1.69151e+04 1.96829e+02 2.79720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37364e+04 -2.54987e+03 -1.47663e+05 5.59083e+02 -1.34861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50016e+04 -7.98598e+04 1.49293e+06 3.02809e+02 3.30154e+01 Constr. rmsd 3.13338e-06 DD step 49849999 vol min/aver 0.349 load imb.: force 9.4% pme mesh/force 1.172 Step Time 49850000 99700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37819e+03 2.39733e+04 1.70207e+04 1.94225e+02 2.84289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35018e+04 -2.21303e+03 -1.48703e+05 5.96514e+02 -1.35412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51321e+04 -8.02796e+04 1.49324e+06 3.03528e+02 2.99105e+02 Constr. rmsd 3.24197e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49854999 vol min/aver 0.324! load imb.: force 6.9% pme mesh/force 1.237 Step Time 49855000 99710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27500e+03 2.42984e+04 1.68412e+04 1.46408e+02 2.85928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32653e+04 -2.03375e+03 -1.49242e+05 5.95675e+02 -1.35526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49604e+04 -8.05652e+04 1.49344e+06 3.02582e+02 3.47412e+02 Constr. rmsd 3.11312e-06 DD step 49859999 vol min/aver 0.339 load imb.: force 11.7% pme mesh/force 1.182 Step Time 49860000 99720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41929e+03 2.37446e+04 1.68091e+04 1.64752e+02 2.83991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34650e+04 -2.03660e+03 -1.48089e+05 5.67192e+02 -1.35045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49199e+04 -8.01256e+04 1.49342e+06 3.02360e+02 1.32249e+02 Constr. rmsd 3.19536e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49864999 vol min/aver 0.312! load imb.: force 5.7% pme mesh/force 1.226 Step Time 49865000 99730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36433e+03 2.37163e+04 1.68613e+04 1.56496e+02 2.82194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37761e+04 -2.52121e+03 -1.48166e+05 5.60692e+02 -1.35982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50881e+04 -8.08941e+04 1.49379e+06 3.03285e+02 -6.59046e+01 Constr. rmsd 3.25507e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49869999 vol min/aver 0.330! load imb.: force 7.8% pme mesh/force 1.220 Step Time 49870000 99740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60416e+03 2.41185e+04 1.68640e+04 1.65747e+02 2.75569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36758e+04 -2.67094e+03 -1.47951e+05 5.31269e+02 -1.35259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49400e+04 -8.03188e+04 1.49384e+06 3.02470e+02 -2.71535e+02 Constr. rmsd 3.11473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49874999 vol min/aver 0.362! load imb.: force 7.6% pme mesh/force 1.232 Step Time 49875000 99750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52544e+03 2.38034e+04 1.69165e+04 1.89697e+02 2.79483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35516e+04 -2.09480e+03 -1.49181e+05 5.98400e+02 -1.35999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44361e+04 -8.15632e+04 1.49419e+06 2.99696e+02 4.01143e+01 Constr. rmsd 3.10526e-06 DD step 49879999 vol min/aver 0.327 load imb.: force 4.7% pme mesh/force 1.249 Step Time 49880000 99760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36522e+03 2.43839e+04 1.68178e+04 1.66918e+02 2.77280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36153e+04 -2.26304e+03 -1.48064e+05 5.47182e+02 -1.34888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52621e+04 -7.96261e+04 1.49418e+06 3.04243e+02 -5.60694e+02 Constr. rmsd 3.27305e-06 DD step 49884999 vol min/aver 0.334 load imb.: force 5.5% pme mesh/force 1.228 Step Time 49885000 99770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26938e+03 2.36722e+04 1.70437e+04 1.57833e+02 2.84589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37241e+04 -2.18206e+03 -1.48363e+05 5.64395e+02 -1.35716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44379e+04 -8.12777e+04 1.49414e+06 2.99706e+02 -2.11063e+02 Constr. rmsd 3.16300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49889999 vol min/aver 0.336! load imb.: force 6.7% pme mesh/force 1.224 Step Time 49890000 99780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31502e+03 2.38591e+04 1.69959e+04 1.49666e+02 2.82026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36561e+04 -2.71144e+03 -1.47614e+05 5.84196e+02 -1.35257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52716e+04 -7.99854e+04 1.49463e+06 3.04296e+02 -4.50599e+01 Constr. rmsd 3.29474e-06 DD step 49894999 vol min/aver 0.359 load imb.: force 7.3% pme mesh/force 1.208 Step Time 49895000 99790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38612e+03 2.37955e+04 1.69199e+04 1.56251e+02 2.88552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33971e+04 -1.83275e+03 -1.49300e+05 5.78307e+02 -1.35808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54689e+04 -8.03395e+04 1.49473e+06 3.05382e+02 2.28447e+02 Constr. rmsd 3.32952e-06 DD step 49899999 vol min/aver 0.370 load imb.: force 5.8% pme mesh/force 1.240 Step Time 49900000 99800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45798e+03 2.43961e+04 1.67835e+04 1.74813e+02 2.72802e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35938e+04 -2.53295e+03 -1.48206e+05 5.79227e+02 -1.35213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56163e+04 -7.95970e+04 1.49487e+06 3.06193e+02 -2.24917e+02 Constr. rmsd 3.25703e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49904999 vol min/aver 0.320! load imb.: force 6.3% pme mesh/force 1.223 Step Time 49905000 99810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34141e+03 2.34495e+04 1.69860e+04 2.07519e+02 2.84767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35752e+04 -2.01546e+03 -1.48876e+05 5.49427e+02 -1.36086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52364e+04 -8.08491e+04 1.49512e+06 3.04102e+02 2.71938e+02 Constr. rmsd 3.15073e-06 DD step 49909999 vol min/aver 0.332 load imb.: force 4.7% pme mesh/force 1.220 Step Time 49910000 99820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34155e+03 2.37386e+04 1.69238e+04 1.58914e+02 2.80760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36513e+04 -1.78185e+03 -1.48781e+05 5.80001e+02 -1.35664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54546e+04 -8.02091e+04 1.49515e+06 3.05303e+02 -1.14500e+02 Constr. rmsd 3.24384e-06 DD step 49914999 vol min/aver 0.350 load imb.: force 6.5% pme mesh/force 1.186 Step Time 49915000 99830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21892e+03 2.44043e+04 1.68915e+04 1.66866e+02 2.86547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40486e+04 -2.40869e+03 -1.47688e+05 5.57695e+02 -1.35040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51383e+04 -7.99018e+04 1.49543e+06 3.03562e+02 4.48729e+02 Constr. rmsd 3.12947e-06 DD step 49919999 vol min/aver 0.340 load imb.: force 6.8% pme mesh/force 1.191 Step Time 49920000 99840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27904e+03 2.37558e+04 1.70589e+04 1.57838e+02 2.88256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37882e+04 -2.41913e+03 -1.48577e+05 5.44088e+02 -1.36106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50873e+04 -8.10188e+04 1.49553e+06 3.03281e+02 -3.42755e+02 Constr. rmsd 3.13688e-06 DD step 49924999 vol min/aver 0.326 load imb.: force 5.2% pme mesh/force 1.216 Step Time 49925000 99850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36359e+03 2.41515e+04 1.71344e+04 1.53425e+02 2.79890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40124e+04 -2.37661e+03 -1.47184e+05 5.69639e+02 -1.34402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53953e+04 -7.90066e+04 1.49576e+06 3.04977e+02 1.03050e+02 Constr. rmsd 3.17964e-06 DD step 49929999 vol min/aver 0.331 load imb.: force 5.4% pme mesh/force 1.239 Step Time 49930000 99860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33513e+03 2.41179e+04 1.68986e+04 1.91111e+02 2.83181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39397e+04 -1.29975e+03 -1.48812e+05 6.08927e+02 -1.35068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50346e+04 -8.00333e+04 1.49581e+06 3.02991e+02 8.30282e+02 Constr. rmsd 3.34304e-06 DD step 49934999 vol min/aver 0.310 load imb.: force 6.8% pme mesh/force 1.214 Step Time 49935000 99870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42525e+03 2.40886e+04 1.70146e+04 1.93357e+02 2.78002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38976e+04 -1.78040e+03 -1.48930e+05 5.98771e+02 -1.35507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53100e+04 -8.01972e+04 1.49617e+06 3.04507e+02 3.84007e+02 Constr. rmsd 3.38008e-06 DD step 49939999 vol min/aver 0.345 load imb.: force 6.5% pme mesh/force 1.242 Step Time 49940000 99880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21312e+03 2.36526e+04 1.69201e+04 1.94722e+02 2.95232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40582e+04 -1.84220e+03 -1.48947e+05 5.60365e+02 -1.36354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57803e+04 -8.05740e+04 1.49622e+06 3.07096e+02 6.53115e+02 Constr. rmsd 3.19686e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49944999 vol min/aver 0.369! load imb.: force 7.9% pme mesh/force 1.208 Step Time 49945000 99890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59533e+03 2.40931e+04 1.71607e+04 1.59274e+02 2.81404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41747e+04 -2.69951e+03 -1.47237e+05 5.55866e+02 -1.34733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61708e+04 -7.85621e+04 1.49643e+06 3.09246e+02 1.10298e+02 Constr. rmsd 3.25252e-06 DD step 49949999 vol min/aver 0.363 load imb.: force 5.7% pme mesh/force 1.166 Step Time 49950000 99900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36906e+03 2.43037e+04 1.70315e+04 1.62644e+02 2.74132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40931e+04 -2.48933e+03 -1.47666e+05 6.08404e+02 -1.35032e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48903e+04 -8.01418e+04 1.49655e+06 3.02196e+02 2.22708e+02 Constr. rmsd 3.25189e-06 DD step 49954999 vol min/aver 0.399 load imb.: force 7.8% pme mesh/force 1.243 Step Time 49955000 99910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33105e+03 2.41494e+04 1.67943e+04 1.86771e+02 2.89691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38702e+04 -2.13167e+03 -1.48242e+05 6.06001e+02 -1.35279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59256e+04 -7.93536e+04 1.49670e+06 3.07896e+02 4.92319e+02 Constr. rmsd 3.17521e-06 DD step 49959999 vol min/aver 0.346 load imb.: force 4.8% pme mesh/force 1.237 Step Time 49960000 99920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56822e+03 2.34934e+04 1.69290e+04 1.87671e+02 2.77590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38290e+04 -2.10710e+03 -1.47930e+05 6.11199e+02 -1.35301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48206e+04 -8.04801e+04 1.49690e+06 3.01813e+02 2.03160e+01 Constr. rmsd 3.21103e-06 DD step 49964999 vol min/aver 0.387 load imb.: force 10.3% pme mesh/force 1.244 Step Time 49965000 99930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39866e+03 2.37567e+04 1.72618e+04 1.56614e+02 2.78984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43149e+04 -2.71205e+03 -1.48221e+05 6.03252e+02 -1.36281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47839e+04 -8.14972e+04 1.49700e+06 3.01611e+02 -4.82258e+01 Constr. rmsd 3.08808e-06 DD step 49969999 vol min/aver 0.389 load imb.: force 8.5% pme mesh/force 1.220 Step Time 49970000 99940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44778e+03 2.41089e+04 1.70788e+04 1.76734e+02 2.91733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38577e+04 -1.48041e+03 -1.49257e+05 5.95684e+02 -1.35270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51073e+04 -8.01625e+04 1.49718e+06 3.03391e+02 2.68980e+02 Constr. rmsd 3.21843e-06 DD step 49974999 vol min/aver 0.328 load imb.: force 6.2% pme mesh/force 1.202 Step Time 49975000 99950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26926e+03 2.37745e+04 1.71824e+04 1.70304e+02 2.82709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40776e+04 -1.96570e+03 -1.48032e+05 6.14548e+02 -1.35237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51699e+04 -8.00675e+04 1.49708e+06 3.03736e+02 -1.78740e+02 Constr. rmsd 3.17524e-06 DD step 49979999 vol min/aver 0.332 load imb.: force 6.2% pme mesh/force 1.220 Step Time 49980000 99960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37390e+03 2.36905e+04 1.70596e+04 1.65592e+02 2.86495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36824e+04 -2.57847e+03 -1.48228e+05 5.58639e+02 -1.35776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59271e+04 -7.98488e+04 1.49765e+06 3.07904e+02 -3.42731e+02 Constr. rmsd 3.28270e-06 DD step 49984999 vol min/aver 0.369 load imb.: force 5.5% pme mesh/force 1.223 Step Time 49985000 99970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46017e+03 2.37752e+04 1.69901e+04 1.71384e+02 2.87152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40764e+04 -2.49293e+03 -1.48671e+05 6.25934e+02 -1.36346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51287e+04 -8.12178e+04 1.49777e+06 3.03509e+02 2.14506e+02 Constr. rmsd 3.15443e-06 DD step 49989999 vol min/aver 0.324 load imb.: force 6.5% pme mesh/force 1.208 Step Time 49990000 99980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39097e+03 2.38299e+04 1.69366e+04 1.78715e+02 2.89591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39093e+04 -2.00325e+03 -1.48704e+05 5.57878e+02 -1.35827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53758e+04 -8.04508e+04 1.49799e+06 3.04869e+02 1.86361e+02 Constr. rmsd 3.35143e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49994999 vol min/aver 0.291! load imb.: force 6.8% pme mesh/force 1.225 Step Time 49995000 99990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32301e+03 2.39893e+04 1.69333e+04 1.64578e+02 2.84989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43979e+04 -2.55572e+03 -1.47449e+05 5.76657e+02 -1.35566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50025e+04 -8.05638e+04 1.49804e+06 3.02814e+02 5.32164e+01 Constr. rmsd 3.20311e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 49999999 vol min/aver 0.301! load imb.: force 8.5% pme mesh/force 1.203 Step Time 50000000 100000.00000 Writing checkpoint, step 50000000 at Wed Mar 8 04:23:56 2023 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53887e+03 2.39358e+04 1.70698e+04 1.54622e+02 2.94157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39169e+04 -2.67128e+03 -1.47745e+05 5.79725e+02 -1.35113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47642e+04 -8.03490e+04 1.49830e+06 3.01502e+02 -1.48041e+02 Constr. rmsd 3.12623e-06 P P - P M E L O A D B A L A N C I N G PP/PME load balancing changed the cut-off and PME settings: particle-particle PME rcoulomb rlist grid spacing 1/beta initial 1.200 nm 1.201 nm 42 42 72 0.116 nm 0.384 nm final 1.341 nm 1.342 nm 40 40 60 0.134 nm 0.429 nm cost-ratio 1.40 0.76 (note that these numbers concern only part of the total PP and PME load) M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 7095652.774450 63860874.970 0.1 NxN Ewald Elec. + LJ [F] 1224376883.718816 95501396930.068 95.2 NxN Ewald Elec. + LJ [V&F] 244933.548704 31596427.783 0.0 NxN Ewald Elec. [F] 34159022.818400 2083700391.922 2.1 NxN Ewald Elec. [V&F] 6827.468800 573507.379 0.0 1,4 nonbonded interactions 1306800.026136 117612002.352 0.1 Calc Weights 2985750.059715 107487002.150 0.1 Spread Q Bspline 63696001.273920 127392002.548 0.1 Gather F Bspline 63696001.273920 382176007.644 0.4 3D-FFT 158891441.990542 1271131535.924 1.3 Solve PME 319999.638400 20479976.858 0.0 Reset In Box 9952.500000 29857.500 0.0 CG-CoM 9952.519905 29857.560 0.0 Bonds 190800.003816 11257200.225 0.0 Propers 1580400.031608 361911607.238 0.4 Impropers 7200.000144 1497600.030 0.0 Virial 113925.022785 2050650.410 0.0 Stop-CM 9952.519905 99525.199 0.0 P-Coupling 99525.019905 597150.119 0.0 Calc-Ekin 199050.039810 5374351.075 0.0 Lincs 302400.006048 18144000.363 0.0 Lincs-Mat 2030400.040608 8121600.162 0.0 Constraint-V 1103250.022065 9929250.199 0.0 Constraint-Vir 80085.016017 1922040.384 0.0 Settle 166150.003323 61475501.230 0.1 Urey-Bradley 943200.018864 172605603.452 0.2 ----------------------------------------------------------------------------- Total 100362452454.744 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 108085.9 Dynamic load balancing report: DLB was permanently on during the run per user request. Average load imbalance: 7.2%. The balanceable part of the MD step is 75%, load imbalance is computed from this. Part of the total run time spent waiting due to load imbalance: 5.4%. Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % Average PME mesh/force load: 1.213 Part of the total run time spent waiting due to PP/PME imbalance: 13.4 % NOTE: 5.4 % of the available CPU time was lost due to load imbalance in the domain decomposition. You can consider manually changing the decomposition (option -dd); e.g. by using fewer domains along the box dimension in which there is considerable inhomogeneity in the simulated system. NOTE: 13.4 % performance was lost because the PME ranks had more work to do than the PP ranks. You might want to increase the number of PME ranks or increase the cut-off and the grid spacing. R E A L C Y C L E A N D T I M E A C C O U N T I N G On 64 MPI ranks doing PP, each using 2 OpenMP threads, and on 16 MPI ranks doing PME, each using 2 OpenMP threads Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 64 2 500000 321.397 85162.791 0.9 DD comm. load 64 2 500000 3.078 815.651 0.0 DD comm. bounds 64 2 500000 38.522 10207.493 0.1 Send X to PME 64 2 50000001 73.872 19574.268 0.2 Neighbor search 64 2 500001 469.418 124384.956 1.4 Comm. coord. 64 2 49500000 2481.104 657435.293 7.2 Force 64 2 50000001 15746.802 4172538.392 45.5 Wait + Comm. F 64 2 50000001 3523.759 933714.588 10.2 PME mesh * 16 2 50000001 24977.732 1654630.292 18.0 PME wait for PP * 2718.173 180063.259 2.0 Wait + Recv. PME F 64 2 50000001 3006.534 796661.852 8.7 NB X/F buffer ops. 64 2 149000001 861.544 228289.124 2.5 Write traj. 64 2 1031 0.254 67.367 0.0 Update 64 2 50000001 207.998 55114.788 0.6 Constraints 64 2 50000001 481.132 127488.750 1.4 Comm. energies 64 2 5000001 287.970 76305.451 0.8 Rest 193.474 51266.002 0.6 ----------------------------------------------------------------------------- Total 27696.858 9173783.460 100.0 ----------------------------------------------------------------------------- (*) Note that with separate PME ranks, the walltime column actually sums to twice the total reported, but the cycle count total and % are correct. ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME redist. X/F 16 2 100000002 5894.219 390457.941 4.3 PME spread 16 2 50000001 5293.913 350691.105 3.8 PME gather 16 2 50000001 4306.816 285301.635 3.1 PME 3D-FFT 16 2 100000002 2843.253 188349.072 2.1 PME 3D-FFT Comm. 16 2 200000004 6262.102 414828.061 4.5 PME solve Elec 16 2 50000001 289.349 19167.704 0.2 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 4431494.346 27696.858 16000.0 7h41:36 (ns/day) (hour/ns) Performance: 311.949 0.077 Finished mdrun on rank 0 Wed Mar 8 04:23:56 2023