:-) GROMACS - gmx mdrun, 2021.5-EasyBuild-4.5.4 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2021.5-EasyBuild-4.5.4 Executable: /cluster/software/GROMACS/2021.5-foss-2021b/bin/gmx_mpi Data prefix: /cluster/software/GROMACS/2021.5-foss-2021b Working dir: /cluster/work/jobs/7787212/mdrun Process ID: 5059 Command line: gmx_mpi mdrun -deffnm md -v -pin on -dlb yes -maxh 96 GROMACS version: 2021.5-EasyBuild-4.5.4 Precision: mixed Memory model: 64 bit MPI library: MPI OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: disabled SIMD instructions: AVX_512 FFT library: fftw-3.3.10-sse2-avx-avx2-avx2_128 RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /cluster/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpicc GNU 11.2.0 C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG C++ compiler: /cluster/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpicxx GNU 11.2.0 C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG Running on 4 nodes with total 196 cores, 392 logical cores Cores per node: 40 - 52 Logical cores per node: 80 - 104 Hardware detected on host c2-52 (the node of MPI rank 0): CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) Gold 6138 CPU @ 2.00GHz Family: 6 Model: 85 Stepping: 4 Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Number of AVX-512 FMA units: 2 Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 40] [ 1 41] [ 2 42] [ 3 43] [ 4 44] [ 5 45] [ 6 46] [ 7 47] [ 8 48] [ 9 49] [ 10 50] [ 11 51] [ 12 52] [ 13 53] [ 14 54] [ 15 55] [ 16 56] [ 17 57] [ 18 58] [ 19 59] Socket 1: [ 20 60] [ 21 61] [ 22 62] [ 23 63] [ 24 64] [ 25 65] [ 26 66] [ 27 67] [ 28 68] [ 29 69] [ 30 70] [ 31 71] [ 32 72] [ 33 73] [ 34 74] [ 35 75] [ 36 76] [ 37 77] [ 38 78] [ 39 79] ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 2 Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 50000000 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = -1344283469 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 0 nstfout = 0 nstlog = 5000 nstcalcenergy = 0 nstenergy = 5000 nstxout-compressed = 50000 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 20 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.2 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1.2 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Force-switch rvdw-switch = 1 rvdw = 1.2 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 42 fourier-ny = 42 fourier-nz = 72 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = C-rescale pcoupltype = Semiisotropic nstpcouple = 10 tau-p = 5 compressibility (3x3): compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = true Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = grpopts: nrdf: 23757 19935 ref-t: 303.15 303.15 tau-t: 1 1 annealing: No No annealing-npoints: 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 20 to 100, rlist from 1.2 to 1.311 Initializing Domain Decomposition on 80 ranks Dynamic load balancing: on Using update groups, nr 7211, average size 2.8 atoms, max. radius 0.139 nm Minimum cell size due to atom displacement: 0.682 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.416 nm, LJ-14, atoms 7472 7480 multi-body bonded interactions: 0.416 nm, Proper Dih., atoms 7472 7480 Minimum cell size due to bonded interactions: 0.457 nm Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Guess for relative PME load: 0.16 Will use 64 particle-particle and 16 PME only ranks This is a guess, check the performance at the end of the log file Using 16 separate PME ranks, as guessed by mdrun Optimizing the DD grid for 64 cells with a minimum initial size of 0.853 nm The maximum allowed number of cells is: X 5 Y 5 Z 9 Domain decomposition grid 4 x 4 x 4, separate PME ranks 16 PME domain decomposition: 4 x 4 x 1 Interleaving PP and PME ranks This rank does only particle-particle work. Domain decomposition rank 0, coordinates 0 0 0 The maximum number of communication pulses is: X 2 Y 2 Z 2 The minimum size for domain decomposition cells is 0.838 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.69 Y 0.69 Z 0.42 The maximum allowed distance for atom groups involved in interactions is: non-bonded interactions 1.589 nm two-body bonded interactions (-rdd) 1.589 nm multi-body bonded interactions (-rdd) 0.838 nm Using two step summing over 4 groups of on average 16.0 ranks Using 80 MPI processes Using 2 OpenMP threads per MPI process Overriding thread affinity set outside gmx mdrun Pinning threads with an auto-selected logical core stride of 2 NOTE: Thread affinity was not set. System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -8.333e-06 Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 Generated table with 1155 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1155 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1155 data points for 1-4 LJ12. Tabscale = 500 points/nm Using SIMD 4x8 nonbonded short-range kernels Using a dual 4x8 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.111 nm, rlist 1.311 nm inner list: updated every 21 steps, buffer 0.001 nm, rlist 1.201 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.272 nm, rlist 1.472 nm inner list: updated every 21 steps, buffer 0.081 nm, rlist 1.281 nm Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 6048 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Linking all bonded interactions to atoms Intra-simulation communication will occur every 10 steps. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. Bernetti, G. Bussi Pressure control using stochastic cell rescaling J. Chem. Phys. 153 (2020) pp. 114107 -------- -------- --- Thank You --- -------- -------- There are: 19905 Atoms Atom distribution over 64 domains: av 311 stddev 13 min 285 max 349 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: MEMB 1: SOLV Started mdrun on rank 0 Tue Mar 7 20:42:19 2023 Step Time 0 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13253e+03 2.41383e+04 1.68765e+04 1.70248e+02 2.88937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39972e+04 -3.20400e+03 -1.47319e+05 8.19561e+02 -1.35494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50115e+04 -8.04825e+04 -8.04872e+04 3.02864e+02 1.35342e+02 Constr. rmsd 3.24416e-06 DD step 99 vol min/aver 1.000 load imb.: force 30.6% pme mesh/force 16.167 DD step 4999 vol min/aver 0.351 load imb.: force 6.4% pme mesh/force 1.674 Step Time 5000 10.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20973e+03 2.40663e+04 1.68323e+04 1.94647e+02 2.85381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38803e+04 -2.40565e+03 -1.48422e+05 7.85364e+02 -1.35766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51716e+04 -8.05944e+04 -8.03674e+04 3.03745e+02 1.17288e+02 Constr. rmsd 3.21769e-06 step 5600: timed with pme grid 42 42 72, coulomb cutoff 1.200: 101.7 M-cycles step 5800: timed with pme grid 36 36 60, coulomb cutoff 1.353: 96.6 M-cycles step 6000: timed with pme grid 32 32 56, coulomb cutoff 1.522: 100.8 M-cycles step 6200: timed with pme grid 28 28 48, coulomb cutoff 1.740: 127.8 M-cycles step 6400: timed with pme grid 32 32 48, coulomb cutoff 1.677: 116.0 M-cycles step 6600: timed with pme grid 32 32 52, coulomb cutoff 1.548: 100.3 M-cycles step 6800: timed with pme grid 32 32 56, coulomb cutoff 1.522: 99.1 M-cycles step 7000: timed with pme grid 36 36 56, coulomb cutoff 1.437: 90.4 M-cycles step 7200: timed with pme grid 36 36 60, coulomb cutoff 1.353: 89.7 M-cycles step 7400: timed with pme grid 40 40 60, coulomb cutoff 1.341: 89.4 M-cycles step 7600: timed with pme grid 40 40 64, coulomb cutoff 1.258: 95.3 M-cycles step 7800: timed with pme grid 40 40 72, coulomb cutoff 1.218: 98.5 M-cycles step 8000: timed with pme grid 42 42 72, coulomb cutoff 1.200: 106.1 M-cycles step 8200: timed with pme grid 32 32 56, coulomb cutoff 1.522: 111.5 M-cycles step 8400: timed with pme grid 36 36 56, coulomb cutoff 1.437: 92.4 M-cycles step 8600: timed with pme grid 36 36 60, coulomb cutoff 1.353: 89.6 M-cycles step 8800: timed with pme grid 40 40 60, coulomb cutoff 1.341: 90.7 M-cycles step 9000: timed with pme grid 40 40 64, coulomb cutoff 1.258: 99.4 M-cycles step 9200: timed with pme grid 40 40 72, coulomb cutoff 1.218: 97.2 M-cycles optimal pme grid 40 40 60, coulomb cutoff 1.341 DD step 9999 vol min/aver 0.392 load imb.: force 5.7% pme mesh/force 1.211 Step Time 10000 20.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36274e+03 2.38483e+04 1.70247e+04 1.87325e+02 2.83059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37848e+04 -2.40763e+03 -1.48561e+05 5.50362e+02 -1.35949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47745e+04 -8.11748e+04 -8.02333e+04 3.01559e+02 -3.29222e+02 Constr. rmsd 3.13660e-06 DD step 14999 vol min/aver 0.450 load imb.: force 4.8% pme mesh/force 1.225 Step Time 15000 30.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30766e+03 2.39920e+04 1.69592e+04 1.73641e+02 2.81096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36576e+04 -2.23247e+03 -1.48226e+05 5.62797e+02 -1.35310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55971e+04 -7.97129e+04 -7.98800e+04 3.06088e+02 4.11598e+02 Constr. rmsd 3.15879e-06 DD step 19999 vol min/aver 0.397 load imb.: force 24.1% pme mesh/force 1.005 Step Time 20000 40.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32295e+03 2.38949e+04 1.71793e+04 1.59215e+02 2.86980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38912e+04 -2.65226e+03 -1.47385e+05 5.76642e+02 -1.34926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50738e+04 -7.98522e+04 -7.98089e+04 3.03207e+02 -4.90484e+00 Constr. rmsd 3.11170e-06 DD step 24999 vol min/aver 0.421 load imb.: force 8.0% pme mesh/force 1.199 Step Time 25000 50.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29141e+03 2.38642e+04 1.71731e+04 1.75790e+02 2.90378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34794e+04 -3.30873e+03 -1.48201e+05 5.41676e+02 -1.36040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48910e+04 -8.11486e+04 -7.95870e+04 3.02200e+02 -5.50816e+02 Constr. rmsd 3.21626e-06 DD step 29999 vol min/aver 0.430 load imb.: force 8.5% pme mesh/force 1.195 Step Time 30000 60.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38510e+03 2.44879e+04 1.69202e+04 1.77373e+02 2.88283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35094e+04 -2.60355e+03 -1.48445e+05 5.61506e+02 -1.35143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52495e+04 -7.98935e+04 -7.92293e+04 3.04174e+02 2.96447e+02 Constr. rmsd 3.40672e-06 DD step 34999 vol min/aver 0.409 load imb.: force 9.1% pme mesh/force 1.225 Step Time 35000 70.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22355e+03 2.40419e+04 1.70683e+04 1.21651e+02 2.87781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33553e+04 -3.34410e+03 -1.47249e+05 5.96703e+02 -1.35019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47981e+04 -8.02208e+04 -7.92365e+04 3.01689e+02 -1.45007e+02 Constr. rmsd 3.12295e-06 DD step 39999 vol min/aver 0.410 load imb.: force 9.7% pme mesh/force 1.232 Step Time 40000 80.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43233e+03 2.43784e+04 1.68751e+04 1.55896e+02 2.83559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36696e+04 -2.57799e+03 -1.47685e+05 5.96973e+02 -1.34658e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51566e+04 -7.95014e+04 -7.93240e+04 3.03663e+02 -1.88529e+02 Constr. rmsd 3.33408e-06 DD step 44999 vol min/aver 0.387 load imb.: force 6.3% pme mesh/force 1.172 Step Time 45000 90.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29037e+03 2.45135e+04 1.68898e+04 1.81814e+02 2.79175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32234e+04 -2.33425e+03 -1.48759e+05 5.75698e+02 -1.35073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55045e+04 -7.95688e+04 -7.91165e+04 3.05578e+02 -1.12301e+02 Constr. rmsd 3.12583e-06 DD step 49999 vol min/aver 0.377 load imb.: force 6.2% pme mesh/force 1.191 Step Time 50000 100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37246e+03 2.40039e+04 1.69433e+04 2.18158e+02 2.79167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34713e+04 -2.21016e+03 -1.48480e+05 6.01798e+02 -1.35230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53202e+04 -7.99096e+04 -7.91302e+04 3.04563e+02 4.16021e+01 Constr. rmsd 3.10496e-06 DD step 54999 vol min/aver 0.372 load imb.: force 6.1% pme mesh/force 1.211 Step Time 55000 110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21198e+03 2.38677e+04 1.69880e+04 1.94587e+02 2.84130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32387e+04 -2.35401e+03 -1.48217e+05 5.43523e+02 -1.35162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47871e+04 -8.03754e+04 -7.89636e+04 3.01628e+02 -8.88415e+01 Constr. rmsd 3.30337e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 59999 vol min/aver 0.312! load imb.: force 5.7% pme mesh/force 1.181 Step Time 60000 120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54072e+03 2.41040e+04 1.70002e+04 1.63370e+02 2.79496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33680e+04 -2.89587e+03 -1.48166e+05 5.95860e+02 -1.35231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53294e+04 -7.99019e+04 -7.85418e+04 3.04614e+02 1.84524e+02 Constr. rmsd 3.07473e-06 DD step 64999 vol min/aver 0.334 load imb.: force 5.0% pme mesh/force 1.233 Step Time 65000 130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20040e+03 2.37139e+04 1.68000e+04 1.87740e+02 2.93473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29147e+04 -2.22918e+03 -1.49565e+05 5.66432e+02 -1.36306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49667e+04 -8.13388e+04 -7.84566e+04 3.02617e+02 1.88931e+02 Constr. rmsd 3.18886e-06 DD step 69999 vol min/aver 0.379 load imb.: force 5.4% pme mesh/force 1.246 Step Time 70000 140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23469e+03 2.39074e+04 1.69556e+04 1.95828e+02 2.81597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33507e+04 -2.23242e+03 -1.49378e+05 5.50809e+02 -1.36301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50890e+04 -8.12118e+04 -7.79992e+04 3.03290e+02 8.40566e+01 Constr. rmsd 3.13869e-06 DD step 74999 vol min/aver 0.367 load imb.: force 6.8% pme mesh/force 1.269 Step Time 75000 150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35429e+03 2.39434e+04 1.67184e+04 1.61345e+02 2.76486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32543e+04 -2.27025e+03 -1.49037e+05 5.68160e+02 -1.36051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48945e+04 -8.11561e+04 -7.81694e+04 3.02220e+02 -3.23488e+02 Constr. rmsd 3.35090e-06 DD step 79999 vol min/aver 0.381 load imb.: force 6.0% pme mesh/force 1.222 Step Time 80000 160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36385e+03 2.36205e+04 1.69218e+04 1.82877e+02 2.90119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30577e+04 -1.35864e+03 -1.50239e+05 5.35995e+02 -1.36129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50859e+04 -8.10434e+04 -7.80561e+04 3.03274e+02 9.02992e+01 Constr. rmsd 3.18583e-06 DD step 84999 vol min/aver 0.342 load imb.: force 5.8% pme mesh/force 1.188 Step Time 85000 170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40438e+03 2.40585e+04 1.68353e+04 1.63340e+02 2.76910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32873e+04 -2.24515e+03 -1.48683e+05 5.82039e+02 -1.35402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53347e+04 -8.00677e+04 -7.77810e+04 3.04643e+02 1.61045e+02 Constr. rmsd 3.15294e-06 DD step 89999 vol min/aver 0.363 load imb.: force 5.7% pme mesh/force 1.181 Step Time 90000 180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28354e+03 2.34844e+04 1.67044e+04 1.89659e+02 2.87793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30520e+04 -1.58900e+03 -1.49945e+05 5.62644e+02 -1.36484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53619e+04 -8.11220e+04 -7.76462e+04 3.04793e+02 3.56269e+02 Constr. rmsd 3.19810e-06 DD step 94999 vol min/aver 0.348 load imb.: force 6.9% pme mesh/force 1.279 Step Time 95000 190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35592e+03 2.39333e+04 1.66847e+04 1.61584e+02 2.80445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30157e+04 -2.36785e+03 -1.49253e+05 5.50070e+02 -1.36147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55864e+04 -8.05602e+04 -7.75512e+04 3.06029e+02 4.23200e+02 Constr. rmsd 3.20628e-06 DD step 99999 vol min/aver 0.420 load imb.: force 5.6% pme mesh/force 1.194 Step Time 100000 200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45360e+03 2.39306e+04 1.66600e+04 1.45991e+02 2.79260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31466e+04 -2.47809e+03 -1.48165e+05 5.92145e+02 -1.35215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52576e+04 -7.99576e+04 -7.73232e+04 3.04218e+02 1.25572e+02 Constr. rmsd 3.03946e-06 DD step 104999 vol min/aver 0.318 load imb.: force 7.8% pme mesh/force 1.285 Step Time 105000 210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27076e+03 2.36223e+04 1.67416e+04 1.78092e+02 2.82640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35535e+04 -2.21806e+03 -1.49041e+05 5.52937e+02 -1.36621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43793e+04 -8.22416e+04 -7.70592e+04 2.99383e+02 -2.43808e+02 Constr. rmsd 3.15174e-06 DD step 109999 vol min/aver 0.352 load imb.: force 6.9% pme mesh/force 1.197 Step Time 110000 220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36148e+03 2.39374e+04 1.67735e+04 1.61954e+02 2.78913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34313e+04 -2.13437e+03 -1.48352e+05 5.69726e+02 -1.35324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50997e+04 -8.02243e+04 -7.71447e+04 3.03349e+02 -3.73422e+02 Constr. rmsd 3.21058e-06 DD step 114999 vol min/aver 0.382 load imb.: force 6.0% pme mesh/force 1.191 Step Time 115000 230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37265e+03 2.43522e+04 1.70064e+04 1.72554e+02 2.82392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32746e+04 -2.52714e+03 -1.47985e+05 6.12481e+02 -1.34447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57262e+04 -7.87205e+04 -7.68527e+04 3.06799e+02 3.26607e+02 Constr. rmsd 3.24945e-06 DD step 119999 vol min/aver 0.397 load imb.: force 5.8% pme mesh/force 1.183 Step Time 120000 240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42458e+03 2.38716e+04 1.67277e+04 1.51597e+02 2.92244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32190e+04 -1.95205e+03 -1.48731e+05 5.94689e+02 -1.35209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58375e+04 -7.93716e+04 -7.66811e+04 3.07411e+02 2.13630e+02 Constr. rmsd 3.20403e-06 DD step 124999 vol min/aver 0.367 load imb.: force 5.5% pme mesh/force 1.236 Step Time 125000 250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30135e+03 2.43916e+04 1.69297e+04 1.82083e+02 2.72118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33930e+04 -2.09352e+03 -1.48458e+05 5.85706e+02 -1.34833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50620e+04 -7.97709e+04 -7.66094e+04 3.03142e+02 -2.70142e+01 Constr. rmsd 3.24485e-06 DD step 129999 vol min/aver 0.321 load imb.: force 7.2% pme mesh/force 1.205 Step Time 130000 260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45643e+03 2.42223e+04 1.67875e+04 1.78413e+02 2.86262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28386e+04 -1.96334e+03 -1.50122e+05 5.36282e+02 -1.35881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49559e+04 -8.09247e+04 -7.63359e+04 3.02557e+02 -1.56904e+02 Constr. rmsd 3.20733e-06 DD step 134999 vol min/aver 0.296 load imb.: force 14.0% pme mesh/force 1.189 Step Time 135000 270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34781e+03 2.38143e+04 1.67501e+04 1.46163e+02 2.81322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31331e+04 -2.01503e+03 -1.49401e+05 5.37207e+02 -1.36140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48810e+04 -8.12594e+04 -7.62714e+04 3.02145e+02 1.29932e+02 Constr. rmsd 3.08642e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 139999 vol min/aver 0.303! load imb.: force 6.4% pme mesh/force 1.213 Step Time 140000 280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38809e+03 2.41265e+04 1.68508e+04 1.36396e+02 2.93037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29521e+04 -2.04513e+03 -1.49540e+05 5.52021e+02 -1.35553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49991e+04 -8.05536e+04 -7.58187e+04 3.02795e+02 4.52254e+02 Constr. rmsd 3.07627e-06 DD step 144999 vol min/aver 0.311 load imb.: force 7.1% pme mesh/force 1.222 Step Time 145000 290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29412e+03 2.37818e+04 1.68414e+04 1.87974e+02 2.83478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30571e+04 -2.22980e+03 -1.49172e+05 5.74434e+02 -1.35944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49823e+04 -8.09617e+04 -7.57431e+04 3.02703e+02 -5.31635e+01 Constr. rmsd 3.18554e-06 DD step 149999 vol min/aver 0.330 load imb.: force 7.7% pme mesh/force 1.224 Step Time 150000 300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37524e+03 2.38234e+04 1.67161e+04 1.89573e+02 2.82133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30131e+04 -2.17920e+03 -1.49036e+05 5.79753e+02 -1.35723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46432e+04 -8.10799e+04 -7.57100e+04 3.00836e+02 4.91386e+02 Constr. rmsd 3.31371e-06 DD step 154999 vol min/aver 0.395 load imb.: force 6.4% pme mesh/force 1.224 Step Time 155000 310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32558e+03 2.36528e+04 1.69715e+04 1.53634e+02 3.01348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27482e+04 -2.87051e+03 -1.48146e+05 6.10808e+02 -1.35036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53842e+04 -7.96522e+04 -7.56340e+04 3.04916e+02 7.15194e+01 Constr. rmsd 3.18104e-06 DD step 159999 vol min/aver 0.386 load imb.: force 6.1% pme mesh/force 1.207 Step Time 160000 320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28685e+03 2.40964e+04 1.68118e+04 1.66512e+02 2.79552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33581e+04 -1.77679e+03 -1.49314e+05 6.25823e+02 -1.35666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51569e+04 -8.05089e+04 -7.53212e+04 3.03664e+02 2.05896e+02 Constr. rmsd 3.19450e-06 DD step 164999 vol min/aver 0.379 load imb.: force 6.5% pme mesh/force 1.218 Step Time 165000 330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32665e+03 2.42746e+04 1.68144e+04 1.68385e+02 2.83194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32230e+04 -2.67866e+03 -1.48242e+05 5.45365e+02 -1.35182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47131e+04 -8.04693e+04 -7.51742e+04 3.01221e+02 -3.14671e+02 Constr. rmsd 3.01825e-06 DD step 169999 vol min/aver 0.301 load imb.: force 11.3% pme mesh/force 1.184 Step Time 170000 340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24694e+03 2.40756e+04 1.68275e+04 1.69046e+02 2.71967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36857e+04 -2.65747e+03 -1.48096e+05 5.74495e+02 -1.35826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48757e+04 -8.09501e+04 -7.49490e+04 3.02116e+02 -1.13866e+01 Constr. rmsd 3.14076e-06 DD step 174999 vol min/aver 0.323 load imb.: force 7.0% pme mesh/force 1.243 Step Time 175000 350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20589e+03 2.37918e+04 1.66328e+04 1.99517e+02 2.82887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27373e+04 -1.76524e+03 -1.49860e+05 5.69720e+02 -1.36134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45121e+04 -8.16222e+04 -7.51371e+04 3.00114e+02 2.13309e+02 Constr. rmsd 3.13160e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 179999 vol min/aver 0.313! load imb.: force 4.9% pme mesh/force 1.183 Step Time 180000 360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31808e+03 2.36169e+04 1.66990e+04 1.90800e+02 2.88304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30099e+04 -2.27222e+03 -1.49913e+05 5.89224e+02 -1.36898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49613e+04 -8.19367e+04 -7.44456e+04 3.02588e+02 3.39634e+02 Constr. rmsd 3.15616e-06 DD step 184999 vol min/aver 0.321 load imb.: force 6.4% pme mesh/force 1.211 Step Time 185000 370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26235e+03 2.39776e+04 1.69366e+04 2.13653e+02 2.91444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28964e+04 -2.41222e+03 -1.49152e+05 5.70471e+02 -1.35585e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55891e+04 -7.99960e+04 -7.43573e+04 3.06044e+02 -3.13590e+01 Constr. rmsd 3.16922e-06 DD step 189999 vol min/aver 0.312 load imb.: force 8.9% pme mesh/force 1.228 Step Time 190000 380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35563e+03 2.42175e+04 1.65707e+04 1.99370e+02 2.80063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30195e+04 -2.49231e+03 -1.48112e+05 5.73458e+02 -1.34907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50019e+04 -7.99050e+04 -7.43925e+04 3.02811e+02 -1.59495e+02 Constr. rmsd 3.14667e-06 DD step 194999 vol min/aver 0.299 load imb.: force 6.9% pme mesh/force 1.243 Step Time 195000 390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43056e+03 2.41268e+04 1.66458e+04 1.84940e+02 2.79944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29292e+04 -2.61715e+03 -1.48340e+05 5.96559e+02 -1.35103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52802e+04 -7.98224e+04 -7.42375e+04 3.04343e+02 -2.93696e+02 Constr. rmsd 3.20820e-06 DD step 199999 vol min/aver 0.331 load imb.: force 7.6% pme mesh/force 1.255 Step Time 200000 400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24493e+03 2.40984e+04 1.66720e+04 1.90009e+02 2.82543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31676e+04 -2.03552e+03 -1.49199e+05 5.52829e+02 -1.35818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51951e+04 -8.06230e+04 -7.39321e+04 3.03874e+02 3.25065e+02 Constr. rmsd 3.21033e-06 DD step 204999 vol min/aver 0.306 load imb.: force 6.2% pme mesh/force 1.210 Step Time 205000 410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26613e+03 2.43011e+04 1.68134e+04 2.09943e+02 2.86851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28551e+04 -2.06825e+03 -1.49101e+05 5.91799e+02 -1.34974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51581e+04 -7.98156e+04 -7.38183e+04 3.03671e+02 8.99548e+01 Constr. rmsd 3.25363e-06 DD step 209999 vol min/aver 0.316 load imb.: force 7.4% pme mesh/force 1.252 Step Time 210000 420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34043e+03 2.36945e+04 1.64553e+04 2.20301e+02 2.85391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28304e+04 -2.41448e+03 -1.48814e+05 6.07786e+02 -1.35887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48877e+04 -8.09993e+04 -7.36988e+04 3.02182e+02 1.48229e+02 Constr. rmsd 3.15988e-06 DD step 214999 vol min/aver 0.319 load imb.: force 5.5% pme mesh/force 1.229 Step Time 215000 430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32504e+03 2.40501e+04 1.66602e+04 1.62175e+02 2.87908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33151e+04 -2.99842e+03 -1.48135e+05 5.65181e+02 -1.35806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45975e+04 -8.12088e+04 -7.36206e+04 3.00585e+02 -3.12511e+02 Constr. rmsd 3.19505e-06 DD step 219999 vol min/aver 0.325 load imb.: force 5.8% pme mesh/force 1.233 Step Time 220000 440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44282e+03 2.37954e+04 1.66839e+04 1.82574e+02 2.90584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30553e+04 -2.47682e+03 -1.48494e+05 6.05487e+02 -1.35410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52591e+04 -8.01505e+04 -7.34910e+04 3.04227e+02 1.73613e+02 Constr. rmsd 3.31066e-06 DD step 224999 vol min/aver 0.395 load imb.: force 7.0% pme mesh/force 1.200 Step Time 225000 450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51035e+03 2.40041e+04 1.67224e+04 1.95602e+02 2.83588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29545e+04 -2.04676e+03 -1.48776e+05 6.28444e+02 -1.34880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50822e+04 -7.97981e+04 -7.35161e+04 3.03253e+02 -5.10172e+02 Constr. rmsd 3.24050e-06 DD step 229999 vol min/aver 0.372 load imb.: force 5.6% pme mesh/force 1.178 Step Time 230000 460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50638e+03 2.43532e+04 1.68195e+04 1.68675e+02 2.88326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30277e+04 -2.01190e+03 -1.48375e+05 5.53520e+02 -1.34130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57123e+04 -7.84175e+04 -7.31548e+04 3.06722e+02 2.46630e+01 Constr. rmsd 3.23725e-06 DD step 234999 vol min/aver 0.435 load imb.: force 8.4% pme mesh/force 1.294 Step Time 235000 470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26727e+03 2.41144e+04 1.66683e+04 1.65348e+02 2.89160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29161e+04 -1.67350e+03 -1.50170e+05 5.78846e+02 -1.36073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50699e+04 -8.10035e+04 -7.27232e+04 3.03186e+02 6.03746e+02 Constr. rmsd 3.08403e-06 DD step 239999 vol min/aver 0.449 load imb.: force 5.6% pme mesh/force 1.253 Step Time 240000 480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67371e+03 2.43250e+04 1.69014e+04 1.66777e+02 2.85329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31026e+04 -1.77300e+03 -1.49043e+05 5.69122e+02 -1.34430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50678e+04 -7.93618e+04 -7.26474e+04 3.03174e+02 9.63878e+01 Constr. rmsd 3.24977e-06 DD step 244999 vol min/aver 0.400 load imb.: force 5.2% pme mesh/force 1.239 Step Time 245000 490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28712e+03 2.38234e+04 1.66904e+04 1.79075e+02 2.79044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28799e+04 -1.71000e+03 -1.49792e+05 6.05187e+02 -1.36006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52276e+04 -8.07785e+04 -7.25628e+04 3.04054e+02 2.15868e+01 Constr. rmsd 3.18273e-06 DD step 249999 vol min/aver 0.307 load imb.: force 8.8% pme mesh/force 1.248 Step Time 250000 500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41809e+03 2.41691e+04 1.67879e+04 1.61310e+02 2.75430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30366e+04 -3.04899e+03 -1.48449e+05 5.72811e+02 -1.35672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50720e+04 -8.05995e+04 -7.22025e+04 3.03197e+02 -3.99682e+02 Constr. rmsd 3.31093e-06 DD step 254999 vol min/aver 0.325 load imb.: force 7.3% pme mesh/force 1.248 Step Time 255000 510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39080e+03 2.34557e+04 1.65955e+04 1.82806e+02 2.83505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28302e+04 -2.02146e+03 -1.49682e+05 5.40798e+02 -1.36533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41491e+04 -8.23843e+04 -7.23436e+04 2.98116e+02 1.42121e+02 Constr. rmsd 3.06978e-06 DD step 259999 vol min/aver 0.390 load imb.: force 8.7% pme mesh/force 1.231 Step Time 260000 520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34280e+03 2.40180e+04 1.66487e+04 1.77560e+02 2.76452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28591e+04 -2.03453e+03 -1.49374e+05 5.53003e+02 -1.35763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54120e+04 -8.03512e+04 -7.21306e+04 3.05069e+02 -1.79070e+02 Constr. rmsd 3.07801e-06 DD step 264999 vol min/aver 0.316 load imb.: force 6.9% pme mesh/force 1.226 Step Time 265000 530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28654e+03 2.44789e+04 1.66354e+04 1.67393e+02 2.79638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34212e+04 -2.14024e+03 -1.48211e+05 5.57239e+02 -1.34851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47882e+04 -8.00627e+04 -7.20563e+04 3.01635e+02 -1.53914e+02 Constr. rmsd 3.12710e-06 DD step 269999 vol min/aver 0.340 load imb.: force 5.5% pme mesh/force 1.216 Step Time 270000 540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29084e+03 2.41004e+04 1.66654e+04 1.57673e+02 2.82304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30201e+04 -2.13952e+03 -1.49150e+05 5.83402e+02 -1.35689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48208e+04 -8.08683e+04 -7.21145e+04 3.01814e+02 2.11561e+02 Constr. rmsd 3.06236e-06 DD step 274999 vol min/aver 0.344 load imb.: force 9.2% pme mesh/force 1.244 Step Time 275000 550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27547e+03 2.40009e+04 1.66227e+04 1.73649e+02 2.81434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.24908e+04 -1.69095e+03 -1.50356e+05 5.40599e+02 -1.36110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42008e+04 -8.19095e+04 -7.16355e+04 2.98400e+02 5.87045e+02 Constr. rmsd 3.23320e-06 DD step 279999 vol min/aver 0.333 load imb.: force 6.3% pme mesh/force 1.241 Step Time 280000 560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29798e+03 2.37362e+04 1.67194e+04 1.84350e+02 2.85698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26706e+04 -1.90411e+03 -1.48902e+05 5.62907e+02 -1.35119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46607e+04 -8.04587e+04 -7.18525e+04 3.00932e+02 1.17414e+02 Constr. rmsd 3.17250e-06 DD step 284999 vol min/aver 0.375 load imb.: force 7.3% pme mesh/force 1.228 Step Time 285000 570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41772e+03 2.42096e+04 1.66991e+04 1.71820e+02 2.82570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29294e+04 -1.97748e+03 -1.48290e+05 6.10360e+02 -1.34263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57444e+04 -7.85186e+04 -7.16528e+04 3.06899e+02 1.21010e+02 Constr. rmsd 3.15797e-06 DD step 289999 vol min/aver 0.383 load imb.: force 34.2% pme mesh/force 1.071 Step Time 290000 580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42026e+03 2.40872e+04 1.66740e+04 1.68129e+02 2.77092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.25842e+04 -1.96531e+03 -1.49724e+05 5.80917e+02 -1.35572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47755e+04 -8.07968e+04 -7.13174e+04 3.01565e+02 -1.99723e+02 Constr. rmsd 3.10140e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 294999 vol min/aver 0.326! load imb.: force 16.6% pme mesh/force 1.090 Step Time 295000 590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42717e+03 2.41015e+04 1.68074e+04 1.54082e+02 2.77391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26686e+04 -2.57655e+03 -1.48133e+05 6.14878e+02 -1.34499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53467e+04 -7.91523e+04 -7.12702e+04 3.04709e+02 -4.87771e+02 Constr. rmsd 3.08341e-06 DD step 299999 vol min/aver 0.392 load imb.: force 25.6% pme mesh/force 1.137 Step Time 300000 600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45877e+03 2.37188e+04 1.68467e+04 1.76745e+02 2.89052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28776e+04 -2.16972e+03 -1.49420e+05 5.35086e+02 -1.35841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48855e+04 -8.09552e+04 -7.10018e+04 3.02170e+02 -1.31359e+01 Constr. rmsd 3.20329e-06 DD step 304999 vol min/aver 0.383 load imb.: force 6.3% pme mesh/force 1.187 Step Time 305000 610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34854e+03 2.41202e+04 1.68818e+04 1.71232e+02 2.75942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28358e+04 -2.34609e+03 -1.48724e+05 5.31670e+02 -1.35093e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49960e+04 -8.00970e+04 -7.08943e+04 3.02778e+02 -2.63368e+01 Constr. rmsd 3.29797e-06 DD step 309999 vol min/aver 0.312 load imb.: force 6.0% pme mesh/force 1.219 Step Time 310000 620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33830e+03 2.38494e+04 1.68701e+04 1.65179e+02 2.81954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31177e+04 -1.78196e+03 -1.49054e+05 5.73945e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56282e+04 -7.97087e+04 -7.09081e+04 3.06259e+02 1.25524e+02 Constr. rmsd 3.45609e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 314999 vol min/aver 0.320! load imb.: force 5.9% pme mesh/force 1.221 Step Time 315000 630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40682e+03 2.43992e+04 1.66542e+04 1.76367e+02 2.81205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26619e+04 -2.40772e+03 -1.49217e+05 5.95478e+02 -1.35243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50367e+04 -8.02059e+04 -7.02951e+04 3.03003e+02 3.21250e+00 Constr. rmsd 3.15239e-06 DD step 319999 vol min/aver 0.316 load imb.: force 7.4% pme mesh/force 1.229 Step Time 320000 640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26656e+03 2.38662e+04 1.65747e+04 1.30370e+02 2.77158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26805e+04 -2.29584e+03 -1.49845e+05 5.83185e+02 -1.36629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54951e+04 -8.11336e+04 -7.00847e+04 3.05526e+02 2.50325e+02 Constr. rmsd 3.20236e-06 DD step 324999 vol min/aver 0.317 load imb.: force 7.9% pme mesh/force 1.202 Step Time 325000 650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40672e+03 2.38588e+04 1.67746e+04 1.85231e+02 2.85339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27864e+04 -1.78611e+03 -1.49639e+05 5.58143e+02 -1.35575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49455e+04 -8.06295e+04 -7.02859e+04 3.02500e+02 5.30790e+02 Constr. rmsd 3.11906e-06 DD step 329999 vol min/aver 0.374 load imb.: force 9.5% pme mesh/force 1.287 Step Time 330000 660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18189e+03 2.36542e+04 1.66804e+04 2.15916e+02 2.78030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27967e+04 -2.55106e+03 -1.48895e+05 5.70268e+02 -1.36160e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52513e+04 -8.09085e+04 -6.98380e+04 3.04184e+02 -1.43162e+02 Constr. rmsd 3.21269e-06 DD step 334999 vol min/aver 0.350 load imb.: force 6.2% pme mesh/force 1.320 Step Time 335000 670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60413e+03 2.39747e+04 1.65637e+04 1.60573e+02 2.72760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26858e+04 -3.03204e+03 -1.48278e+05 5.63229e+02 -1.35402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48872e+04 -8.05148e+04 -6.98404e+04 3.02179e+02 -4.27867e+02 Constr. rmsd 3.26303e-06 DD step 339999 vol min/aver 0.340 load imb.: force 7.6% pme mesh/force 1.193 Step Time 340000 680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35307e+03 2.44088e+04 1.67790e+04 1.55797e+02 2.78776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28875e+04 -2.37590e+03 -1.48599e+05 6.11292e+02 -1.34767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48382e+04 -7.99289e+04 -6.96947e+04 3.01910e+02 -9.64629e+01 Constr. rmsd 3.18232e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 344999 vol min/aver 0.393! load imb.: force 13.2% pme mesh/force 1.211 Step Time 345000 690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34675e+03 2.41156e+04 1.68276e+04 1.64469e+02 2.81265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31853e+04 -2.34214e+03 -1.48650e+05 5.83588e+02 -1.35327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48623e+04 -8.04646e+04 -6.94868e+04 3.02042e+02 1.98289e+02 Constr. rmsd 3.14304e-06 DD step 349999 vol min/aver 0.427 load imb.: force 5.7% pme mesh/force 1.215 Step Time 350000 700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36246e+03 2.36113e+04 1.68859e+04 1.42346e+02 2.87910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28501e+04 -2.88696e+03 -1.48481e+05 5.89760e+02 -1.35747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51539e+04 -8.05928e+04 -6.91944e+04 3.03648e+02 1.68155e+02 Constr. rmsd 3.25210e-06 DD step 354999 vol min/aver 0.389 load imb.: force 26.0% pme mesh/force 1.024 Step Time 355000 710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44726e+03 2.44008e+04 1.67683e+04 2.10294e+02 2.82354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30985e+04 -2.58640e+03 -1.47702e+05 5.60929e+02 -1.34176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53733e+04 -7.88025e+04 -6.92855e+04 3.04856e+02 -1.81182e+02 Constr. rmsd 3.22578e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 359999 vol min/aver 0.351! load imb.: force 21.1% pme mesh/force 0.964 Step Time 360000 720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43813e+03 2.43719e+04 1.66594e+04 1.72384e+02 2.82121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31218e+04 -1.82292e+03 -1.48996e+05 5.29161e+02 -1.34948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53715e+04 -7.95766e+04 -6.90183e+04 3.04846e+02 2.08027e+02 Constr. rmsd 3.24543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 364999 vol min/aver 0.288! load imb.: force 11.4% pme mesh/force 1.201 Step Time 365000 730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52957e+03 2.40309e+04 1.67762e+04 1.65805e+02 2.69523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30103e+04 -2.46756e+03 -1.49239e+05 5.67563e+02 -1.35952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51038e+04 -8.08478e+04 -6.86295e+04 3.03372e+02 -2.11974e+02 Constr. rmsd 3.11890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 369999 vol min/aver 0.371! load imb.: force 18.9% pme mesh/force 1.229 Step Time 370000 740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29103e+03 2.39186e+04 1.65781e+04 1.55996e+02 2.76232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31327e+04 -2.13599e+03 -1.49623e+05 5.34353e+02 -1.36651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47132e+04 -8.19382e+04 -6.85905e+04 3.01222e+02 -1.50460e+02 Constr. rmsd 3.09140e-06 DD step 374999 vol min/aver 0.320 load imb.: force 6.6% pme mesh/force 1.219 Step Time 375000 750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44454e+03 2.43309e+04 1.67596e+04 1.68448e+02 2.87922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31015e+04 -1.83200e+03 -1.48809e+05 5.22730e+02 -1.34637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51610e+04 -7.94758e+04 -6.85666e+04 3.03687e+02 -2.61286e+02 Constr. rmsd 3.15377e-06 DD step 379999 vol min/aver 0.388 load imb.: force 30.0% pme mesh/force 1.037 Step Time 380000 760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37503e+03 2.40470e+04 1.67760e+04 1.66115e+02 2.83807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31265e+04 -1.97684e+03 -1.49679e+05 5.34900e+02 -1.36046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48108e+04 -8.12349e+04 -6.83271e+04 3.01759e+02 -3.19570e-01 Constr. rmsd 3.06396e-06 DD step 384999 vol min/aver 0.329 load imb.: force 6.7% pme mesh/force 1.247 Step Time 385000 770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41613e+03 2.39793e+04 1.68914e+04 1.84855e+02 2.86795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33485e+04 -2.35504e+03 -1.48840e+05 5.94275e+02 -1.35610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58948e+04 -7.97149e+04 -6.81648e+04 3.07727e+02 -4.66233e+00 Constr. rmsd 3.27835e-06 DD step 389999 vol min/aver 0.338 load imb.: force 7.1% pme mesh/force 1.216 Step Time 390000 780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23470e+03 2.43353e+04 1.67742e+04 1.74901e+02 2.75858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30846e+04 -2.49565e+03 -1.48801e+05 5.69451e+02 -1.35534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52019e+04 -8.03317e+04 -6.81115e+04 3.03912e+02 -1.77598e+02 Constr. rmsd 3.16435e-06 DD step 394999 vol min/aver 0.328 load imb.: force 5.6% pme mesh/force 1.238 Step Time 395000 790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41514e+03 2.39209e+04 1.68287e+04 1.47504e+02 2.78807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31365e+04 -2.61103e+03 -1.48204e+05 5.58809e+02 -1.35292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51224e+04 -8.01699e+04 -6.80556e+04 3.03474e+02 -5.26186e+02 Constr. rmsd 3.20277e-06 DD step 399999 vol min/aver 0.344 load imb.: force 6.9% pme mesh/force 1.192 Step Time 400000 800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36571e+03 2.42772e+04 1.68123e+04 1.78650e+02 2.82863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29881e+04 -1.92440e+03 -1.49797e+05 5.90045e+02 -1.35656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48224e+04 -8.08340e+04 -6.75879e+04 3.01823e+02 -3.13392e+01 Constr. rmsd 3.20194e-06 DD step 404999 vol min/aver 0.331 load imb.: force 5.3% pme mesh/force 1.184 Step Time 405000 810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41128e+03 2.38675e+04 1.67383e+04 1.67470e+02 2.73508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30761e+04 -2.20784e+03 -1.49589e+05 5.56232e+02 -1.36397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48786e+04 -8.15185e+04 -6.73695e+04 3.02132e+02 -6.23704e+01 Constr. rmsd 3.18414e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 409999 vol min/aver 0.288! load imb.: force 10.4% pme mesh/force 1.136 Step Time 410000 820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33156e+03 2.39941e+04 1.68094e+04 1.60627e+02 2.84870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31781e+04 -1.93417e+03 -1.50229e+05 5.72243e+02 -1.36625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46630e+04 -8.19619e+04 -6.72364e+04 3.00945e+02 -1.33417e+02 Constr. rmsd 3.19126e-06 DD step 414999 vol min/aver 0.296 load imb.: force 6.2% pme mesh/force 1.175 Step Time 415000 830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28941e+03 2.36491e+04 1.68247e+04 1.96707e+02 2.91782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31444e+04 -2.32021e+03 -1.49788e+05 5.29895e+02 -1.36845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43361e+04 -8.25089e+04 -6.70277e+04 2.99145e+02 2.16554e+02 Constr. rmsd 3.04589e-06 DD step 419999 vol min/aver 0.306 load imb.: force 5.2% pme mesh/force 1.196 Step Time 420000 840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47507e+03 2.38499e+04 1.68932e+04 1.76064e+02 2.89177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30098e+04 -3.17494e+03 -1.47458e+05 5.33353e+02 -1.34824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53863e+04 -7.94375e+04 -6.70619e+04 3.04927e+02 -4.61981e+02 Constr. rmsd 3.14344e-06 DD step 424999 vol min/aver 0.351 load imb.: force 8.7% pme mesh/force 1.239 Step Time 425000 850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40600e+03 2.39543e+04 1.66599e+04 1.97320e+02 2.76248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27910e+04 -1.98299e+03 -1.49947e+05 5.97394e+02 -1.36144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54799e+04 -8.06641e+04 -6.70571e+04 3.05443e+02 -2.34928e+02 Constr. rmsd 3.21676e-06 DD step 429999 vol min/aver 0.334 load imb.: force 6.8% pme mesh/force 1.305 Step Time 430000 860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48057e+03 2.37643e+04 1.66891e+04 1.54082e+02 2.91347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27418e+04 -1.70430e+03 -1.50580e+05 5.48621e+02 -1.36476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51837e+04 -8.12922e+04 -6.66270e+04 3.03812e+02 3.43546e+02 Constr. rmsd 3.22424e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 434999 vol min/aver 0.320! load imb.: force 7.8% pme mesh/force 1.232 Step Time 435000 870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27791e+03 2.39057e+04 1.68425e+04 1.60125e+02 2.86173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30036e+04 -2.38865e+03 -1.48796e+05 5.75429e+02 -1.35565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59289e+04 -7.96359e+04 -6.67025e+04 3.07915e+02 1.84207e+02 Constr. rmsd 3.12470e-06 DD step 439999 vol min/aver 0.391 load imb.: force 6.0% pme mesh/force 1.227 Step Time 440000 880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29746e+03 2.42846e+04 1.68242e+04 1.65993e+02 2.92995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27811e+04 -2.55006e+03 -1.48548e+05 5.56804e+02 -1.34820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54082e+04 -7.94118e+04 -6.64811e+04 3.05048e+02 5.64946e+02 Constr. rmsd 3.24747e-06 DD step 444999 vol min/aver 0.322 load imb.: force 5.4% pme mesh/force 1.151 Step Time 445000 890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25724e+03 2.39619e+04 1.70089e+04 1.66816e+02 2.84510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32612e+04 -3.12380e+03 -1.48122e+05 5.63362e+02 -1.35704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46886e+04 -8.10150e+04 -6.61930e+04 3.01086e+02 -2.11329e+02 Constr. rmsd 2.99033e-06 DD step 449999 vol min/aver 0.430 load imb.: force 17.3% pme mesh/force 1.095 Step Time 450000 900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25573e+03 2.36097e+04 1.68115e+04 1.41355e+02 2.85159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31622e+04 -2.66430e+03 -1.48443e+05 5.82192e+02 -1.36018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42045e+04 -8.18132e+04 -6.60701e+04 2.98421e+02 -2.15425e+02 Constr. rmsd 3.11320e-06 DD step 454999 vol min/aver 0.365 load imb.: force 7.2% pme mesh/force 1.182 Step Time 455000 910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22260e+03 2.37382e+04 1.68914e+04 1.60354e+02 2.91275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31520e+04 -1.96047e+03 -1.49495e+05 5.66373e+02 -1.36116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41030e+04 -8.20125e+04 -6.59471e+04 2.97862e+02 1.76950e+02 Constr. rmsd 3.19198e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 459999 vol min/aver 0.324! load imb.: force 6.2% pme mesh/force 1.220 Step Time 460000 920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47244e+03 2.38225e+04 1.65151e+04 1.70957e+02 2.79673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33541e+04 -2.64538e+03 -1.48897e+05 5.60423e+02 -1.36558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48467e+04 -8.17116e+04 -6.57262e+04 3.01956e+02 1.25655e+02 Constr. rmsd 3.12938e-06 DD step 464999 vol min/aver 0.303 load imb.: force 9.6% pme mesh/force 1.170 Step Time 465000 930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42426e+03 2.40939e+04 1.66988e+04 1.65594e+02 2.76261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31455e+04 -2.23531e+03 -1.49073e+05 5.79681e+02 -1.35729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53034e+04 -8.04254e+04 -6.55031e+04 3.04471e+02 -9.48519e+01 Constr. rmsd 3.18485e-06 DD step 469999 vol min/aver 0.317 load imb.: force 7.4% pme mesh/force 1.273 Step Time 470000 940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42840e+03 2.38891e+04 1.67456e+04 1.71043e+02 2.84319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32586e+04 -1.99599e+03 -1.50045e+05 5.77195e+02 -1.36645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40053e+04 -8.26395e+04 -6.54275e+04 2.97324e+02 7.69237e+01 Constr. rmsd 3.07903e-06 DD step 474999 vol min/aver 0.297 load imb.: force 6.6% pme mesh/force 1.250 Step Time 475000 950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36907e+03 2.39994e+04 1.68620e+04 1.61295e+02 2.96027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33249e+04 -2.25348e+03 -1.49205e+05 5.53526e+02 -1.35878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47353e+04 -8.11430e+04 -6.50524e+04 3.01343e+02 2.34023e+02 Constr. rmsd 3.24392e-06 DD step 479999 vol min/aver 0.354 load imb.: force 7.8% pme mesh/force 1.217 Step Time 480000 960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26401e+03 2.37630e+04 1.65317e+04 1.92263e+02 2.79634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32881e+04 -2.53516e+03 -1.49471e+05 5.81345e+02 -1.37165e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47037e+04 -8.24616e+04 -6.49633e+04 3.01169e+02 -1.39522e+01 Constr. rmsd 3.11237e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 484999 vol min/aver 0.278! load imb.: force 7.7% pme mesh/force 1.194 Step Time 485000 970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43948e+03 2.39502e+04 1.66053e+04 1.48375e+02 2.80692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33375e+04 -3.04731e+03 -1.48218e+05 5.43886e+02 -1.36109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54760e+04 -8.06326e+04 -6.48117e+04 3.05421e+02 -5.76378e+02 Constr. rmsd 3.16444e-06 DD step 489999 vol min/aver 0.301 load imb.: force 9.1% pme mesh/force 1.201 Step Time 490000 980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21690e+03 2.40979e+04 1.67988e+04 2.00430e+02 2.87759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36061e+04 -2.25945e+03 -1.48808e+05 5.64563e+02 -1.35918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50975e+04 -8.08202e+04 -6.46104e+04 3.03337e+02 -1.59403e+01 Constr. rmsd 3.28240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 494999 vol min/aver 0.349! load imb.: force 15.0% pme mesh/force 1.083 Step Time 495000 990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55923e+03 2.38424e+04 1.66569e+04 1.99723e+02 2.83225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33498e+04 -2.66963e+03 -1.48762e+05 5.70884e+02 -1.36120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50858e+04 -8.10345e+04 -6.44582e+04 3.03273e+02 -2.52628e+02 Constr. rmsd 3.14585e-06 DD step 499999 vol min/aver 0.299 load imb.: force 7.7% pme mesh/force 1.216 Step Time 500000 1000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47121e+03 2.42853e+04 1.66096e+04 1.59028e+02 2.88432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31169e+04 -2.36576e+03 -1.48639e+05 6.27700e+02 -1.35085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57123e+04 -7.93725e+04 -6.44466e+04 3.06722e+02 4.78846e+01 Constr. rmsd 3.29294e-06 DD step 504999 vol min/aver 0.313 load imb.: force 11.7% pme mesh/force 1.223 Step Time 505000 1010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44588e+03 2.39652e+04 1.68215e+04 1.60408e+02 2.73880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36776e+04 -2.77206e+03 -1.48107e+05 5.46086e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53335e+04 -8.05452e+04 -6.44369e+04 3.04636e+02 1.54159e+02 Constr. rmsd 3.21078e-06 DD step 509999 vol min/aver 0.291 load imb.: force 7.8% pme mesh/force 1.234 Step Time 510000 1020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29551e+03 2.40839e+04 1.69763e+04 1.65692e+02 2.90899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34513e+04 -2.78335e+03 -1.48198e+05 5.75203e+02 -1.35427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48395e+04 -8.05872e+04 -6.41216e+04 3.01917e+02 -2.54832e+02 Constr. rmsd 3.11744e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 514999 vol min/aver 0.318! load imb.: force 6.8% pme mesh/force 1.254 Step Time 515000 1030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22459e+03 2.41433e+04 1.67019e+04 1.29025e+02 2.86994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33333e+04 -2.71357e+03 -1.48178e+05 5.52710e+02 -1.35603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50351e+04 -8.05679e+04 -6.38850e+04 3.02994e+02 4.19488e+02 Constr. rmsd 3.08793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 519999 vol min/aver 0.301! load imb.: force 8.2% pme mesh/force 1.261 Step Time 520000 1040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43116e+03 2.38242e+04 1.67664e+04 1.90085e+02 2.86388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30299e+04 -2.10887e+03 -1.49738e+05 5.60954e+02 -1.36240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50048e+04 -8.12348e+04 -6.38884e+04 3.02827e+02 3.03794e+01 Constr. rmsd 3.23233e-06 DD step 524999 vol min/aver 0.311 load imb.: force 6.6% pme mesh/force 1.213 Step Time 525000 1050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35878e+03 2.39673e+04 1.69906e+04 1.97645e+02 2.88625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36208e+04 -2.50451e+03 -1.48363e+05 5.73255e+02 -1.35514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63306e+04 -7.91837e+04 -6.36608e+04 3.10126e+02 6.10014e+02 Constr. rmsd 3.22338e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 529999 vol min/aver 0.287! load imb.: force 5.6% pme mesh/force 1.198 Step Time 530000 1060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21249e+03 2.42869e+04 1.70433e+04 1.75661e+02 2.87678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35664e+04 -2.20552e+03 -1.48507e+05 6.21609e+02 -1.35063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55845e+04 -7.94781e+04 -6.35598e+04 3.06018e+02 8.21428e+01 Constr. rmsd 3.25530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 534999 vol min/aver 0.312! load imb.: force 6.1% pme mesh/force 1.176 Step Time 535000 1070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23268e+03 2.38405e+04 1.68832e+04 1.71430e+02 2.92958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34232e+04 -2.13601e+03 -1.49150e+05 5.88129e+02 -1.36064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53834e+04 -8.06806e+04 -6.33339e+04 3.04911e+02 4.00595e+02 Constr. rmsd 3.16163e-06 DD step 539999 vol min/aver 0.303 load imb.: force 4.3% pme mesh/force 1.206 Step Time 540000 1080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32919e+03 2.40902e+04 1.68480e+04 1.67444e+02 2.83119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34656e+04 -2.75244e+03 -1.48585e+05 5.81269e+02 -1.35955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49780e+04 -8.09774e+04 -6.32328e+04 3.02679e+02 -2.33252e+02 Constr. rmsd 3.07192e-06 DD step 544999 vol min/aver 0.303 load imb.: force 6.5% pme mesh/force 1.216 Step Time 545000 1090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54217e+03 2.40496e+04 1.66425e+04 1.77431e+02 2.78030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30483e+04 -2.52836e+03 -1.48031e+05 5.67560e+02 -1.34848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50123e+04 -7.98356e+04 -6.31008e+04 3.02868e+02 -1.49828e+02 Constr. rmsd 3.12334e-06 DD step 549999 vol min/aver 0.307 load imb.: force 5.6% pme mesh/force 1.158 Step Time 550000 1100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14642e+03 2.42994e+04 1.65493e+04 1.88511e+02 2.82483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29542e+04 -2.60455e+03 -1.49403e+05 5.72335e+02 -1.36381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56783e+04 -8.07022e+04 -6.28118e+04 3.06535e+02 2.60208e+02 Constr. rmsd 3.20552e-06 DD step 554999 vol min/aver 0.305 load imb.: force 7.6% pme mesh/force 1.219 Step Time 555000 1110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23559e+03 2.42946e+04 1.68173e+04 1.79683e+02 2.80911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32881e+04 -2.78664e+03 -1.47971e+05 5.71768e+02 -1.35138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50161e+04 -8.01221e+04 -6.28256e+04 3.02889e+02 -1.29631e+02 Constr. rmsd 3.27728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 559999 vol min/aver 0.287! load imb.: force 10.3% pme mesh/force 1.247 Step Time 560000 1120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44074e+03 2.38536e+04 1.66675e+04 1.76005e+02 2.76617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32355e+04 -3.03599e+03 -1.48575e+05 5.88581e+02 -1.36354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46746e+04 -8.16796e+04 -6.25263e+04 3.01009e+02 -3.84073e+02 Constr. rmsd 3.15205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 564999 vol min/aver 0.296! load imb.: force 8.7% pme mesh/force 1.242 Step Time 565000 1130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55898e+03 2.41994e+04 1.67717e+04 1.65471e+02 2.81232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29872e+04 -3.13756e+03 -1.48441e+05 5.60707e+02 -1.35497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56087e+04 -7.98884e+04 -6.24395e+04 3.06152e+02 -6.22740e+02 Constr. rmsd 3.35992e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 569999 vol min/aver 0.291! load imb.: force 6.4% pme mesh/force 1.232 Step Time 570000 1140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24035e+03 2.43412e+04 1.68226e+04 1.61331e+02 2.80667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31702e+04 -1.84005e+03 -1.49580e+05 5.96807e+02 -1.35622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55393e+04 -8.00824e+04 -6.23082e+04 3.05770e+02 -4.83969e+01 Constr. rmsd 3.29470e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 574999 vol min/aver 0.289! load imb.: force 5.6% pme mesh/force 1.209 Step Time 575000 1150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34840e+03 2.42931e+04 1.67245e+04 1.73864e+02 2.68778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32983e+04 -2.89992e+03 -1.48256e+05 5.84482e+02 -1.35642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56356e+04 -8.00065e+04 -6.20448e+04 3.06300e+02 -1.08833e+02 Constr. rmsd 3.10775e-06 DD step 579999 vol min/aver 0.319 load imb.: force 5.8% pme mesh/force 1.232 Step Time 580000 1160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31888e+03 2.45206e+04 1.70474e+04 1.96846e+02 2.76726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36860e+04 -2.60544e+03 -1.47839e+05 6.03880e+02 -1.34676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51743e+04 -7.95015e+04 -6.17351e+04 3.03760e+02 -1.85525e+02 Constr. rmsd 3.23402e-06 DD step 584999 vol min/aver 0.328 load imb.: force 5.5% pme mesh/force 1.215 Step Time 585000 1170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23612e+03 2.36370e+04 1.65954e+04 1.47003e+02 2.80835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32060e+04 -1.64862e+03 -1.50103e+05 5.55134e+02 -1.36978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43439e+04 -8.26343e+04 -6.13915e+04 2.99188e+02 3.88874e+02 Constr. rmsd 3.08607e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 589999 vol min/aver 0.294! load imb.: force 6.4% pme mesh/force 1.213 Step Time 590000 1180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35986e+03 2.38772e+04 1.67780e+04 1.71975e+02 2.79827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33972e+04 -2.50927e+03 -1.48634e+05 6.15000e+02 -1.35940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49700e+04 -8.09696e+04 -6.16434e+04 3.02635e+02 -1.77935e+02 Constr. rmsd 3.28295e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 594999 vol min/aver 0.298! load imb.: force 6.9% pme mesh/force 1.308 Step Time 595000 1190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39085e+03 2.38179e+04 1.69588e+04 1.98091e+02 2.88134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31458e+04 -2.66640e+03 -1.48758e+05 5.46953e+02 -1.35776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47823e+04 -8.09939e+04 -6.13131e+04 3.01602e+02 -9.36368e+01 Constr. rmsd 3.23860e-06 DD step 599999 vol min/aver 0.326 load imb.: force 10.5% pme mesh/force 1.237 Step Time 600000 1200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24541e+03 2.39369e+04 1.66819e+04 1.31527e+02 2.83531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35047e+04 -1.75162e+03 -1.50470e+05 5.14283e+02 -1.37381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46905e+04 -8.26901e+04 -6.10675e+04 3.01097e+02 4.07741e+02 Constr. rmsd 3.00778e-06 DD step 604999 vol min/aver 0.311 load imb.: force 6.9% pme mesh/force 1.213 Step Time 605000 1210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47072e+03 2.43057e+04 1.67197e+04 1.56191e+02 2.78166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32202e+04 -2.63904e+03 -1.49209e+05 5.69546e+02 -1.36065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43657e+04 -8.16992e+04 -6.08424e+04 2.99309e+02 -3.37935e+02 Constr. rmsd 3.24847e-06 DD step 609999 vol min/aver 0.305 load imb.: force 5.9% pme mesh/force 1.229 Step Time 610000 1220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45228e+03 2.39754e+04 1.67533e+04 1.87228e+02 2.82440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32005e+04 -2.35474e+03 -1.48555e+05 5.87085e+02 -1.35331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53674e+04 -7.99636e+04 -6.07245e+04 3.04823e+02 2.12835e+02 Constr. rmsd 3.18889e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 614999 vol min/aver 0.291! load imb.: force 7.3% pme mesh/force 1.182 Step Time 615000 1230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27048e+03 2.39337e+04 1.67088e+04 1.73972e+02 2.87730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32663e+04 -2.37976e+03 -1.49340e+05 6.36231e+02 -1.36386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46203e+04 -8.17655e+04 -6.06759e+04 3.00710e+02 -5.25752e+01 Constr. rmsd 3.40473e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 619999 vol min/aver 0.291! load imb.: force 9.1% pme mesh/force 1.229 Step Time 620000 1240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33858e+03 2.44689e+04 1.68049e+04 1.86448e+02 2.78691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32248e+04 -2.33280e+03 -1.48467e+05 5.44599e+02 -1.34894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51973e+04 -7.96968e+04 -6.04902e+04 3.03886e+02 -1.68664e+02 Constr. rmsd 3.21705e-06 DD step 624999 vol min/aver 0.293 load imb.: force 8.8% pme mesh/force 1.198 Step Time 625000 1250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37021e+03 2.40933e+04 1.67452e+04 1.73231e+02 2.75666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34258e+04 -1.82065e+03 -1.49864e+05 5.63469e+02 -1.36408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43077e+04 -8.21001e+04 -6.03179e+04 2.98989e+02 3.11495e+02 Constr. rmsd 3.06509e-06 DD step 629999 vol min/aver 0.335 load imb.: force 7.4% pme mesh/force 1.179 Step Time 630000 1260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29376e+03 2.39218e+04 1.69770e+04 1.27147e+02 2.87661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33235e+04 -1.91900e+03 -1.49433e+05 5.31865e+02 -1.35947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48516e+04 -8.10955e+04 -6.03464e+04 3.01984e+02 6.41246e+02 Constr. rmsd 3.05879e-06 DD step 634999 vol min/aver 0.305 load imb.: force 12.8% pme mesh/force 1.146 Step Time 635000 1270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38441e+03 2.36375e+04 1.68738e+04 2.00563e+02 2.84788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29565e+04 -1.73030e+03 -1.49781e+05 5.62797e+02 -1.35961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46242e+04 -8.13369e+04 -6.02044e+04 3.00732e+02 8.90957e+01 Constr. rmsd 3.12774e-06 DD step 639999 vol min/aver 0.333 load imb.: force 4.6% pme mesh/force 1.220 Step Time 640000 1280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32250e+03 2.44808e+04 1.66825e+04 1.62896e+02 2.85319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30346e+04 -2.02245e+03 -1.49494e+05 5.75245e+02 -1.35474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46146e+04 -8.08596e+04 -5.99627e+04 3.00679e+02 1.19274e+02 Constr. rmsd 3.16931e-06 DD step 644999 vol min/aver 0.316 load imb.: force 5.0% pme mesh/force 1.215 Step Time 645000 1290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39451e+03 2.38147e+04 1.67725e+04 1.58176e+02 2.70472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30013e+04 -2.20257e+03 -1.49348e+05 5.59273e+02 -1.36148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44262e+04 -8.17222e+04 -5.98623e+04 2.99641e+02 -7.88398e+02 Constr. rmsd 3.04151e-06 DD step 649999 vol min/aver 0.345 load imb.: force 6.3% pme mesh/force 1.217 Step Time 650000 1300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36297e+03 2.39085e+04 1.66538e+04 1.59509e+02 2.80131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28332e+04 -2.60086e+03 -1.48420e+05 5.93750e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52871e+04 -8.00873e+04 -5.98747e+04 3.04381e+02 -2.24138e+02 Constr. rmsd 3.08910e-06 DD step 654999 vol min/aver 0.318 load imb.: force 7.3% pme mesh/force 1.184 Step Time 655000 1310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51939e+03 2.38637e+04 1.67302e+04 2.03268e+02 2.82910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27986e+04 -2.19986e+03 -1.49494e+05 5.97370e+02 -1.35750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55608e+04 -8.01892e+04 -5.94389e+04 3.05888e+02 1.18215e+02 Constr. rmsd 3.12962e-06 DD step 659999 vol min/aver 0.338 load imb.: force 7.8% pme mesh/force 1.180 Step Time 660000 1320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40715e+03 2.40580e+04 1.67274e+04 1.64196e+02 2.73874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33464e+04 -2.27279e+03 -1.49635e+05 5.82995e+02 -1.36576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56059e+04 -8.09700e+04 -5.91784e+04 3.06136e+02 -1.36711e+02 Constr. rmsd 3.21315e-06 DD step 664999 vol min/aver 0.323 load imb.: force 8.2% pme mesh/force 1.200 Step Time 665000 1330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33233e+03 2.41894e+04 1.69902e+04 1.90207e+02 2.88903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35880e+04 -2.57752e+03 -1.48206e+05 5.89214e+02 -1.35191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61517e+04 -7.90391e+04 -5.89612e+04 3.09141e+02 2.29663e+02 Constr. rmsd 3.29835e-06 DD step 669999 vol min/aver 0.314 load imb.: force 6.2% pme mesh/force 1.228 Step Time 670000 1340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31564e+03 2.38362e+04 1.67885e+04 1.30767e+02 2.74105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34156e+04 -2.46458e+03 -1.48615e+05 5.61256e+02 -1.36122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47682e+04 -8.13538e+04 -5.91791e+04 3.01524e+02 -4.52745e+02 Constr. rmsd 3.03421e-06 DD step 674999 vol min/aver 0.309 load imb.: force 8.9% pme mesh/force 1.262 Step Time 675000 1350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27825e+03 2.36581e+04 1.68414e+04 1.47632e+02 2.77215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33516e+04 -2.58787e+03 -1.48075e+05 5.61104e+02 -1.35756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46242e+04 -8.11313e+04 -5.90681e+04 3.00732e+02 -7.95561e+01 Constr. rmsd 3.24936e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 679999 vol min/aver 0.294! load imb.: force 6.6% pme mesh/force 1.232 Step Time 680000 1360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56704e+03 2.35780e+04 1.70017e+04 1.63200e+02 2.87853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31791e+04 -2.26826e+03 -1.48565e+05 5.59805e+02 -1.35265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50366e+04 -8.02280e+04 -5.87587e+04 3.03002e+02 -4.01936e+02 Constr. rmsd 3.12875e-06 DD step 684999 vol min/aver 0.307 load imb.: force 4.5% pme mesh/force 1.220 Step Time 685000 1370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48187e+03 2.36738e+04 1.68359e+04 2.15619e+02 2.89025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30661e+04 -2.30322e+03 -1.49368e+05 5.99830e+02 -1.36040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50900e+04 -8.09505e+04 -5.83966e+04 3.03296e+02 -8.21060e+01 Constr. rmsd 3.18909e-06 DD step 689999 vol min/aver 0.306 load imb.: force 5.5% pme mesh/force 1.228 Step Time 690000 1380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24724e+03 2.38280e+04 1.69257e+04 1.99217e+02 2.88626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34479e+04 -1.67242e+03 -1.49462e+05 5.70374e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46908e+04 -8.12350e+04 -5.83092e+04 3.01098e+02 3.14555e+02 Constr. rmsd 3.00308e-06 DD step 694999 vol min/aver 0.313 load imb.: force 7.0% pme mesh/force 1.245 Step Time 695000 1390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31896e+03 2.42070e+04 1.69029e+04 1.57042e+02 2.82446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31308e+04 -2.37603e+03 -1.47969e+05 6.15960e+02 -1.34449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52249e+04 -7.92243e+04 -5.83858e+04 3.04039e+02 2.08636e+02 Constr. rmsd 3.17542e-06 DD step 699999 vol min/aver 0.305 load imb.: force 5.0% pme mesh/force 1.217 Step Time 700000 1400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39514e+03 2.36835e+04 1.68707e+04 1.57185e+02 2.83699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32195e+04 -1.85068e+03 -1.49528e+05 5.59154e+02 -1.36096e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46814e+04 -8.14142e+04 -5.81984e+04 3.01046e+02 -1.57662e+02 Constr. rmsd 3.26219e-06 DD step 704999 vol min/aver 0.307 load imb.: force 5.1% pme mesh/force 1.208 Step Time 705000 1410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17928e+03 2.39439e+04 1.69598e+04 1.58860e+02 2.96823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28735e+04 -2.13465e+03 -1.49437e+05 5.53658e+02 -1.35682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46475e+04 -8.10343e+04 -5.79164e+04 3.00860e+02 -1.38747e+02 Constr. rmsd 3.03927e-06 DD step 709999 vol min/aver 0.306 load imb.: force 6.3% pme mesh/force 1.219 Step Time 710000 1420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43261e+03 2.39649e+04 1.67341e+04 2.23921e+02 2.76219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29236e+04 -2.43146e+03 -1.48900e+05 5.78558e+02 -1.35559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51214e+04 -8.04374e+04 -5.77124e+04 3.03469e+02 -1.46213e+02 Constr. rmsd 3.07416e-06 DD step 714999 vol min/aver 0.298 load imb.: force 6.4% pme mesh/force 1.179 Step Time 715000 1430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20962e+03 2.42227e+04 1.67389e+04 1.88367e+02 2.87460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29442e+04 -2.55164e+03 -1.48782e+05 5.79180e+02 -1.35465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47376e+04 -8.07271e+04 -5.74000e+04 3.01356e+02 1.19090e+02 Constr. rmsd 3.30506e-06 DD step 719999 vol min/aver 0.326 load imb.: force 7.5% pme mesh/force 1.181 Step Time 720000 1440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39747e+03 2.38085e+04 1.66738e+04 1.89545e+02 2.84935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33777e+04 -1.91026e+03 -1.48559e+05 5.40766e+02 -1.35387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51748e+04 -8.02126e+04 -5.74054e+04 3.03763e+02 6.48549e+01 Constr. rmsd 3.15334e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 724999 vol min/aver 0.320! load imb.: force 6.1% pme mesh/force 1.235 Step Time 725000 1450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44067e+03 2.36202e+04 1.66721e+04 1.82639e+02 2.84298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32715e+04 -2.68727e+03 -1.47929e+05 5.50754e+02 -1.35578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46759e+04 -8.09021e+04 -5.71824e+04 3.01016e+02 2.74527e+02 Constr. rmsd 3.08735e-06 DD step 729999 vol min/aver 0.360 load imb.: force 7.6% pme mesh/force 1.255 Step Time 730000 1460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45815e+03 2.40992e+04 1.67411e+04 2.02753e+02 2.81445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34644e+04 -2.06443e+03 -1.49000e+05 6.01142e+02 -1.35612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49043e+04 -8.07079e+04 -5.71186e+04 3.02274e+02 -6.69660e+01 Constr. rmsd 3.17183e-06 DD step 734999 vol min/aver 0.359 load imb.: force 5.2% pme mesh/force 1.215 Step Time 735000 1470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54774e+03 2.37853e+04 1.66427e+04 1.44452e+02 2.86750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35765e+04 -2.52684e+03 -1.48059e+05 5.85979e+02 -1.35589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46507e+04 -8.09379e+04 -5.69029e+04 3.00878e+02 -1.55187e+02 Constr. rmsd 3.11839e-06 DD step 739999 vol min/aver 0.469 load imb.: force 7.1% pme mesh/force 1.239 Step Time 740000 1480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30471e+03 2.38783e+04 1.69726e+04 1.69592e+02 2.86075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36928e+04 -2.19283e+03 -1.48377e+05 5.78396e+02 -1.35498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53165e+04 -8.01815e+04 -5.66622e+04 3.04543e+02 2.68216e+02 Constr. rmsd 3.25337e-06 DD step 744999 vol min/aver 0.390 load imb.: force 7.6% pme mesh/force 1.201 Step Time 745000 1490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44348e+03 2.36582e+04 1.65900e+04 1.67978e+02 2.90948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31473e+04 -2.58402e+03 -1.49114e+05 5.63757e+02 -1.36512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54558e+04 -8.10564e+04 -5.65604e+04 3.05310e+02 -8.23401e+01 Constr. rmsd 3.25159e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 749999 vol min/aver 0.309! load imb.: force 6.7% pme mesh/force 1.210 Step Time 750000 1500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44868e+03 2.42661e+04 1.68134e+04 1.58619e+02 2.86968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37302e+04 -2.35117e+03 -1.48185e+05 5.46722e+02 -1.35163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52078e+04 -7.99555e+04 -5.63476e+04 3.03945e+02 2.38411e+01 Constr. rmsd 3.11107e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 754999 vol min/aver 0.325! load imb.: force 7.8% pme mesh/force 1.214 Step Time 755000 1510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41901e+03 2.38902e+04 1.66684e+04 1.73210e+02 2.75679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33118e+04 -2.05327e+03 -1.49184e+05 5.65440e+02 -1.36076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43090e+04 -8.17671e+04 -5.62972e+04 2.98996e+02 -2.28280e+02 Constr. rmsd 3.05720e-06 DD step 759999 vol min/aver 0.304 load imb.: force 8.2% pme mesh/force 1.199 Step Time 760000 1520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51508e+03 2.41724e+04 1.69036e+04 1.80427e+02 2.79381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33306e+04 -2.80974e+03 -1.48108e+05 6.41206e+02 -1.35042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46340e+04 -8.04078e+04 -5.58850e+04 3.00785e+02 -1.90292e+02 Constr. rmsd 3.30490e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 764999 vol min/aver 0.324! load imb.: force 9.6% pme mesh/force 1.354 Step Time 765000 1530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33918e+03 2.37201e+04 1.68410e+04 1.98602e+02 2.81844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33142e+04 -2.23231e+03 -1.49122e+05 5.74043e+02 -1.36177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48983e+04 -8.12785e+04 -5.58614e+04 3.02241e+02 -3.01896e+02 Constr. rmsd 3.10119e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 769999 vol min/aver 0.290! load imb.: force 7.6% pme mesh/force 1.191 Step Time 770000 1540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52344e+03 2.41603e+04 1.69170e+04 1.66426e+02 2.81220e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32540e+04 -2.66232e+03 -1.48213e+05 6.08736e+02 -1.34941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53043e+04 -7.96369e+04 -5.57293e+04 3.04476e+02 -3.16805e+02 Constr. rmsd 3.27462e-06 DD step 774999 vol min/aver 0.332 load imb.: force 7.2% pme mesh/force 1.267 Step Time 775000 1550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32735e+03 2.38675e+04 1.68896e+04 1.69520e+02 2.85225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32899e+04 -1.86620e+03 -1.49050e+05 5.23412e+02 -1.35577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51243e+04 -8.04525e+04 -5.56095e+04 3.03485e+02 -1.61359e+02 Constr. rmsd 3.11607e-06 DD step 779999 vol min/aver 0.309 load imb.: force 4.3% pme mesh/force 1.268 Step Time 780000 1560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30659e+03 2.36274e+04 1.70698e+04 1.89267e+02 2.81719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32372e+04 -2.50348e+03 -1.48324e+05 5.51128e+02 -1.35503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53459e+04 -8.01572e+04 -5.55172e+04 3.04705e+02 -1.54310e+02 Constr. rmsd 3.20744e-06 DD step 784999 vol min/aver 0.301 load imb.: force 7.2% pme mesh/force 1.224 Step Time 785000 1570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39880e+03 2.40480e+04 1.69860e+04 1.34760e+02 2.88760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32166e+04 -2.76453e+03 -1.48008e+05 5.65866e+02 -1.34968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44810e+04 -8.04873e+04 -5.53655e+04 2.99943e+02 -1.59109e+01 Constr. rmsd 3.17660e-06 DD step 789999 vol min/aver 0.311 load imb.: force 6.6% pme mesh/force 1.233 Step Time 790000 1580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48848e+03 2.40128e+04 1.68559e+04 1.74197e+02 2.80753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35550e+04 -2.05605e+03 -1.48441e+05 5.65685e+02 -1.35148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52243e+04 -7.99232e+04 -5.50834e+04 3.04035e+02 8.42503e+00 Constr. rmsd 3.06049e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 794999 vol min/aver 0.298! load imb.: force 5.7% pme mesh/force 1.184 Step Time 795000 1590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39358e+03 2.41870e+04 1.69609e+04 2.04822e+02 2.86009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36017e+04 -3.38523e+03 -1.47898e+05 5.69268e+02 -1.35709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49722e+04 -8.07366e+04 -5.49408e+04 3.02648e+02 -2.88601e+02 Constr. rmsd 3.22990e-06 DD step 799999 vol min/aver 0.298 load imb.: force 10.7% pme mesh/force 1.180 Step Time 800000 1600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25704e+03 2.42705e+04 1.69563e+04 1.79884e+02 2.95331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33590e+04 -2.75771e+03 -1.47997e+05 5.83121e+02 -1.34913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49429e+04 -7.99705e+04 -5.46728e+04 3.02486e+02 -2.65680e+01 Constr. rmsd 3.22869e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 804999 vol min/aver 0.300! load imb.: force 6.4% pme mesh/force 1.208 Step Time 805000 1610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42577e+03 2.45650e+04 1.68698e+04 1.60568e+02 2.80401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35690e+04 -2.62175e+03 -1.48460e+05 5.68641e+02 -1.35257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59263e+04 -7.93305e+04 -5.45580e+04 3.07900e+02 2.72790e+02 Constr. rmsd 3.25838e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 809999 vol min/aver 0.292! load imb.: force 7.4% pme mesh/force 1.246 Step Time 810000 1620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16886e+03 2.38905e+04 1.69870e+04 1.70148e+02 2.79622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40019e+04 -2.24308e+03 -1.48984e+05 5.90428e+02 -1.36626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50345e+04 -8.15912e+04 -5.41476e+04 3.02990e+02 1.57264e+02 Constr. rmsd 3.10812e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 814999 vol min/aver 0.317! load imb.: force 6.4% pme mesh/force 1.219 Step Time 815000 1630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28854e+03 2.41182e+04 1.69360e+04 1.67087e+02 2.90388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38306e+04 -2.65731e+03 -1.47578e+05 5.66890e+02 -1.35085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55136e+04 -7.95716e+04 -5.41404e+04 3.05628e+02 6.94888e+01 Constr. rmsd 3.07453e-06 DD step 819999 vol min/aver 0.342 load imb.: force 6.9% pme mesh/force 1.208 Step Time 820000 1640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26620e+03 2.36074e+04 1.68292e+04 1.64471e+02 2.84717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33175e+04 -2.79889e+03 -1.48730e+05 5.51268e+02 -1.36580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46442e+04 -8.19362e+04 -5.41561e+04 3.00842e+02 -1.15328e+02 Constr. rmsd 3.27551e-06 DD step 824999 vol min/aver 0.345 load imb.: force 6.7% pme mesh/force 1.193 Step Time 825000 1650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43466e+03 2.42450e+04 1.71434e+04 1.60747e+02 2.74599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35908e+04 -2.24593e+03 -1.48662e+05 6.00523e+02 -1.35168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50513e+04 -8.01171e+04 -5.38469e+04 3.03083e+02 2.54580e+01 Constr. rmsd 2.96851e-06 DD step 829999 vol min/aver 0.305 load imb.: force 6.1% pme mesh/force 1.167 Step Time 830000 1660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34578e+03 2.39006e+04 1.69748e+04 1.81492e+02 2.88804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32515e+04 -2.25424e+03 -1.49070e+05 5.64187e+02 -1.35721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49698e+04 -8.07508e+04 -5.35458e+04 3.02634e+02 1.05013e+02 Constr. rmsd 3.21001e-06 DD step 834999 vol min/aver 0.320 load imb.: force 6.4% pme mesh/force 1.233 Step Time 835000 1670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41462e+03 2.38673e+04 1.68921e+04 1.61787e+02 2.87317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36483e+04 -2.27648e+03 -1.48192e+05 6.06209e+02 -1.35302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46235e+04 -8.06784e+04 -5.36464e+04 3.00728e+02 1.27184e+02 Constr. rmsd 3.13339e-06 DD step 839999 vol min/aver 0.298 load imb.: force 7.0% pme mesh/force 1.225 Step Time 840000 1680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36977e+03 2.40023e+04 1.70293e+04 2.12909e+02 2.93536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36919e+04 -2.30787e+03 -1.47667e+05 5.59475e+02 -1.34558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53204e+04 -7.92373e+04 -5.35252e+04 3.04565e+02 2.27748e+02 Constr. rmsd 3.23350e-06 DD step 844999 vol min/aver 0.309 load imb.: force 6.7% pme mesh/force 1.224 Step Time 845000 1690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39540e+03 2.40630e+04 1.69450e+04 1.70489e+02 2.78179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38344e+04 -2.48842e+03 -1.48381e+05 5.79180e+02 -1.35769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47394e+04 -8.10292e+04 -5.32128e+04 3.01366e+02 -9.95030e+01 Constr. rmsd 3.17043e-06 DD step 849999 vol min/aver 0.317 load imb.: force 6.3% pme mesh/force 1.198 Step Time 850000 1700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27702e+03 2.42361e+04 1.70960e+04 1.33589e+02 2.91036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40306e+04 -2.07752e+03 -1.47597e+05 5.95142e+02 -1.34457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57870e+04 -7.86703e+04 -5.30491e+04 3.07134e+02 6.07287e+02 Constr. rmsd 3.23914e-06 DD step 854999 vol min/aver 0.328 load imb.: force 5.9% pme mesh/force 1.213 Step Time 855000 1710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38138e+03 2.37777e+04 1.69488e+04 1.74507e+02 2.82099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37206e+04 -1.57528e+03 -1.49002e+05 5.47954e+02 -1.35647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52336e+04 -8.04130e+04 -5.29530e+04 3.04087e+02 -1.52733e+02 Constr. rmsd 3.15454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 859999 vol min/aver 0.304! load imb.: force 6.3% pme mesh/force 1.180 Step Time 860000 1720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32189e+03 2.42225e+04 1.68743e+04 1.58641e+02 2.84629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34179e+04 -2.24790e+03 -1.49543e+05 5.88456e+02 -1.36197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47269e+04 -8.14697e+04 -5.24761e+04 3.01297e+02 5.03485e+02 Constr. rmsd 3.04593e-06 DD step 864999 vol min/aver 0.314 load imb.: force 7.0% pme mesh/force 1.262 Step Time 865000 1730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57398e+03 2.40872e+04 1.68136e+04 1.96033e+02 2.89742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34128e+04 -2.93273e+03 -1.47840e+05 5.96972e+02 -1.35020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57150e+04 -7.93055e+04 -5.25048e+04 3.06737e+02 3.08021e+02 Constr. rmsd 3.12783e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 869999 vol min/aver 0.290! load imb.: force 12.7% pme mesh/force 1.214 Step Time 870000 1740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39403e+03 2.42061e+04 1.67590e+04 1.55930e+02 2.89857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32914e+04 -2.48232e+03 -1.48480e+05 5.51238e+02 -1.35289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43735e+04 -8.09154e+04 -5.26041e+04 2.99351e+02 1.19315e+02 Constr. rmsd 3.05475e-06 DD step 874999 vol min/aver 0.303 load imb.: force 8.5% pme mesh/force 1.231 Step Time 875000 1750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23967e+03 2.38940e+04 1.67663e+04 1.56294e+02 2.80841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35233e+04 -2.37893e+03 -1.49174e+05 6.16557e+02 -1.36595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49872e+04 -8.16080e+04 -5.22996e+04 3.02730e+02 6.82485e+00 Constr. rmsd 3.09278e-06 DD step 879999 vol min/aver 0.310 load imb.: force 20.7% pme mesh/force 1.050 Step Time 880000 1760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47128e+03 2.41047e+04 1.69175e+04 1.61316e+02 2.88910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32803e+04 -2.28769e+03 -1.48780e+05 5.71366e+02 -1.35233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59615e+04 -7.92711e+04 -5.22332e+04 3.08094e+02 5.96213e+01 Constr. rmsd 3.31608e-06 DD step 884999 vol min/aver 0.352 load imb.: force 7.4% pme mesh/force 1.219 Step Time 885000 1770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24515e+03 2.39140e+04 1.68802e+04 1.44390e+02 2.76912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38012e+04 -2.38490e+03 -1.48804e+05 5.30738e+02 -1.36507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49198e+04 -8.15871e+04 -5.21017e+04 3.02359e+02 2.11918e+02 Constr. rmsd 3.24202e-06 DD step 889999 vol min/aver 0.341 load imb.: force 8.0% pme mesh/force 1.225 Step Time 890000 1780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41083e+03 2.40479e+04 1.68659e+04 1.63316e+02 2.85603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36269e+04 -2.86166e+03 -1.47947e+05 5.85349e+02 -1.35507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62140e+04 -7.92926e+04 -5.18668e+04 3.09484e+02 -1.88705e+02 Constr. rmsd 3.23614e-06 DD step 894999 vol min/aver 0.339 load imb.: force 5.8% pme mesh/force 1.192 Step Time 895000 1790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23098e+03 2.39689e+04 1.65756e+04 1.60610e+02 2.75730e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35397e+04 -2.04807e+03 -1.48887e+05 5.71472e+02 -1.36210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58279e+04 -8.03824e+04 -5.18198e+04 3.07359e+02 -1.93131e+02 Constr. rmsd 3.20592e-06 DD step 899999 vol min/aver 0.395 load imb.: force 7.4% pme mesh/force 1.238 Step Time 900000 1800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38946e+03 2.39438e+04 1.67233e+04 1.49547e+02 2.84584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36752e+04 -1.62946e+03 -1.49798e+05 5.56368e+02 -1.36494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47248e+04 -8.17692e+04 -5.15009e+04 3.01285e+02 4.34583e+02 Constr. rmsd 3.15655e-06 DD step 904999 vol min/aver 0.418 load imb.: force 6.2% pme mesh/force 1.218 Step Time 905000 1810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41308e+03 2.41161e+04 1.68678e+04 1.59371e+02 2.82181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33217e+04 -2.45820e+03 -1.49015e+05 5.50746e+02 -1.35866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50580e+04 -8.08082e+04 -5.10903e+04 3.03120e+02 -1.40423e+02 Constr. rmsd 3.13172e-06 DD step 909999 vol min/aver 0.383 load imb.: force 9.3% pme mesh/force 1.250 Step Time 910000 1820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73150e+03 2.41131e+04 1.68223e+04 1.75340e+02 2.74358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36801e+04 -2.60681e+03 -1.48516e+05 5.71589e+02 -1.35645e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50032e+04 -8.06422e+04 -5.12566e+04 3.02818e+02 -3.26098e+02 Constr. rmsd 3.20157e-06 DD step 914999 vol min/aver 0.407 load imb.: force 6.8% pme mesh/force 1.227 Step Time 915000 1830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23633e+03 2.40507e+04 1.66435e+04 1.57770e+02 2.84416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31618e+04 -2.26939e+03 -1.48766e+05 5.61657e+02 -1.35703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53467e+04 -8.03559e+04 -5.10853e+04 3.04709e+02 1.03401e+02 Constr. rmsd 3.16161e-06 DD step 919999 vol min/aver 0.376 load imb.: force 6.8% pme mesh/force 1.225 Step Time 920000 1840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25760e+03 2.37926e+04 1.66750e+04 1.47925e+02 2.79732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33165e+04 -2.26721e+03 -1.49279e+05 5.59085e+02 -1.36634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44321e+04 -8.22016e+04 -5.10228e+04 2.99674e+02 -1.86903e+02 Constr. rmsd 3.10993e-06 DD step 924999 vol min/aver 0.342 load imb.: force 5.8% pme mesh/force 1.218 Step Time 925000 1850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28401e+03 2.45218e+04 1.68873e+04 1.62460e+02 2.79181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35407e+04 -2.29871e+03 -1.48256e+05 6.13930e+02 -1.34834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52286e+04 -7.96054e+04 -5.06227e+04 3.04059e+02 1.94564e+01 Constr. rmsd 3.16765e-06 DD step 929999 vol min/aver 0.319 load imb.: force 4.3% pme mesh/force 1.352 Step Time 930000 1860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41544e+03 2.42749e+04 1.70270e+04 1.52899e+02 2.79894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34167e+04 -2.43980e+03 -1.48011e+05 5.84486e+02 -1.34614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53364e+04 -7.92778e+04 -5.05568e+04 3.04653e+02 7.07334e+01 Constr. rmsd 3.17258e-06 DD step 934999 vol min/aver 0.360 load imb.: force 6.9% pme mesh/force 1.224 Step Time 935000 1870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38123e+03 2.41502e+04 1.66826e+04 1.75344e+02 2.81899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30950e+04 -2.12846e+03 -1.49376e+05 5.58626e+02 -1.35832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47966e+04 -8.10358e+04 -5.04571e+04 3.01681e+02 -5.40345e+01 Constr. rmsd 3.06080e-06 DD step 939999 vol min/aver 0.396 load imb.: force 5.9% pme mesh/force 1.224 Step Time 940000 1880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38310e+03 2.40455e+04 1.68933e+04 2.16793e+02 2.91191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33620e+04 -2.23792e+03 -1.48841e+05 5.49096e+02 -1.35441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53866e+04 -8.00545e+04 -5.02265e+04 3.04929e+02 4.99496e+01 Constr. rmsd 3.12200e-06 DD step 944999 vol min/aver 0.519 load imb.: force 8.7% pme mesh/force 1.224 Step Time 945000 1890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35390e+03 2.39261e+04 1.67526e+04 1.43260e+02 2.89405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28573e+04 -2.00456e+03 -1.48555e+05 5.63377e+02 -1.34784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48402e+04 -7.99435e+04 -5.02317e+04 3.01921e+02 2.16852e+02 Constr. rmsd 3.19699e-06 DD step 949999 vol min/aver 0.336 load imb.: force 5.0% pme mesh/force 1.195 Step Time 950000 1900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39966e+03 2.35707e+04 1.68098e+04 1.84527e+02 2.75702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31961e+04 -2.30921e+03 -1.48875e+05 5.78688e+02 -1.36080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45752e+04 -8.15050e+04 -5.03072e+04 3.00462e+02 -3.67669e+02 Constr. rmsd 3.11927e-06 DD step 954999 vol min/aver 0.361 load imb.: force 6.6% pme mesh/force 1.216 Step Time 955000 1910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27446e+03 2.39847e+04 1.70165e+04 1.67672e+02 2.73928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34001e+04 -2.21813e+03 -1.49202e+05 5.88105e+02 -1.36049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49681e+04 -8.10810e+04 -4.98764e+04 3.02625e+02 -9.85047e+01 Constr. rmsd 3.17309e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 959999 vol min/aver 0.327! load imb.: force 8.5% pme mesh/force 1.196 Step Time 960000 1920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57783e+03 2.38461e+04 1.68509e+04 1.57684e+02 2.81581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32444e+04 -2.41938e+03 -1.49412e+05 5.56848e+02 -1.36271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42968e+04 -8.19737e+04 -4.96387e+04 2.98929e+02 -3.53118e+01 Constr. rmsd 3.10437e-06 DD step 964999 vol min/aver 0.358 load imb.: force 5.7% pme mesh/force 1.229 Step Time 965000 1930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33338e+03 2.39379e+04 1.68770e+04 1.34098e+02 2.76023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32341e+04 -2.51667e+03 -1.48869e+05 5.56899e+02 -1.36021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48333e+04 -8.11873e+04 -4.94453e+04 3.01883e+02 -9.28495e+01 Constr. rmsd 3.17674e-06 DD step 969999 vol min/aver 0.355 load imb.: force 9.2% pme mesh/force 1.202 Step Time 970000 1940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48662e+03 2.38591e+04 1.68589e+04 1.71174e+02 2.89015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33046e+04 -1.87006e+03 -1.49303e+05 5.77104e+02 -1.35634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49090e+04 -8.07253e+04 -4.95045e+04 3.02300e+02 1.60723e+02 Constr. rmsd 3.26022e-06 DD step 974999 vol min/aver 0.310 load imb.: force 4.9% pme mesh/force 1.226 Step Time 975000 1950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31382e+03 2.42348e+04 1.67076e+04 1.67278e+02 2.80263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34238e+04 -2.22287e+03 -1.49545e+05 5.38233e+02 -1.36428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42287e+04 -8.21991e+04 -4.90573e+04 2.98554e+02 3.20111e+02 Constr. rmsd 3.02915e-06 DD step 979999 vol min/aver 0.326 load imb.: force 5.8% pme mesh/force 1.241 Step Time 980000 1960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29599e+03 2.39519e+04 1.68431e+04 1.39015e+02 2.83684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33300e+04 -1.92121e+03 -1.48943e+05 5.36979e+02 -1.35591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59800e+04 -7.96108e+04 -4.90532e+04 3.08196e+02 4.06890e+02 Constr. rmsd 3.23054e-06 DD step 984999 vol min/aver 0.311 load imb.: force 5.5% pme mesh/force 1.241 Step Time 985000 1970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41467e+03 2.40625e+04 1.68143e+04 1.54078e+02 2.77594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34194e+04 -2.85123e+03 -1.47738e+05 5.68012e+02 -1.35219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51909e+04 -8.00284e+04 -4.88430e+04 3.03852e+02 -2.52771e+02 Constr. rmsd 3.22989e-06 DD step 989999 vol min/aver 0.351 load imb.: force 5.9% pme mesh/force 1.220 Step Time 990000 1980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39804e+03 2.41015e+04 1.67174e+04 1.91490e+02 2.86083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33291e+04 -2.25206e+03 -1.48532e+05 5.37204e+02 -1.35307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59236e+04 -7.93830e+04 -4.88639e+04 3.07885e+02 4.09440e+01 Constr. rmsd 3.21920e-06 DD step 994999 vol min/aver 0.290 load imb.: force 5.4% pme mesh/force 1.420 Step Time 995000 1990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35000e+03 2.38133e+04 1.69139e+04 1.71519e+02 2.80103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34591e+04 -2.93762e+03 -1.47938e+05 6.03989e+02 -1.35681e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48998e+04 -8.07808e+04 -4.86647e+04 3.02249e+02 -1.49489e+02 Constr. rmsd 3.13237e-06 DD step 999999 vol min/aver 0.311 load imb.: force 5.5% pme mesh/force 1.184 Step Time 1000000 2000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48053e+03 2.40126e+04 1.68348e+04 1.59716e+02 2.87576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32138e+04 -2.89661e+03 -1.47723e+05 5.73527e+02 -1.34897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53245e+04 -7.95724e+04 -4.83629e+04 3.04587e+02 -3.21909e+02 Constr. rmsd 3.27286e-06 DD step 1004999 vol min/aver 0.305 load imb.: force 13.0% pme mesh/force 1.236 Step Time 1005000 2010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34821e+03 2.42798e+04 1.68174e+04 1.60225e+02 2.77378e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35869e+04 -2.34134e+03 -1.48469e+05 5.51425e+02 -1.35466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57043e+04 -7.97619e+04 -4.82119e+04 3.06678e+02 -3.49620e+02 Constr. rmsd 3.07354e-06 DD step 1009999 vol min/aver 0.292 load imb.: force 5.5% pme mesh/force 1.169 Step Time 1010000 2020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29019e+03 2.41055e+04 1.69333e+04 1.72220e+02 2.89140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32644e+04 -2.49107e+03 -1.48338e+05 5.63009e+02 -1.35138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54883e+04 -7.96496e+04 -4.81043e+04 3.05489e+02 4.83412e+02 Constr. rmsd 3.21392e-06 DD step 1014999 vol min/aver 0.338 load imb.: force 8.9% pme mesh/force 1.212 Step Time 1015000 2030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43656e+03 2.39093e+04 1.67436e+04 1.59570e+02 2.74588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32849e+04 -2.16668e+03 -1.47961e+05 5.63534e+02 -1.34854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51764e+04 -7.96780e+04 -4.83403e+04 3.03772e+02 -5.16816e+02 Constr. rmsd 3.22278e-06 DD step 1019999 vol min/aver 0.352 load imb.: force 4.9% pme mesh/force 1.207 Step Time 1020000 2040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56363e+03 2.39471e+04 1.68558e+04 1.90226e+02 2.84299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36984e+04 -2.33589e+03 -1.48433e+05 5.65185e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52625e+04 -8.02396e+04 -4.77531e+04 3.04246e+02 6.85229e+01 Constr. rmsd 3.01869e-06 DD step 1024999 vol min/aver 0.305 load imb.: force 5.0% pme mesh/force 1.200 Step Time 1025000 2050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32338e+03 2.38397e+04 1.69935e+04 1.75405e+02 2.69650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34761e+04 -2.83290e+03 -1.48088e+05 5.58596e+02 -1.35810e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43335e+04 -8.14761e+04 -4.77342e+04 2.99131e+02 -3.88903e+02 Constr. rmsd 3.20455e-06 DD step 1029999 vol min/aver 0.369 load imb.: force 7.3% pme mesh/force 1.179 Step Time 1030000 2060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54262e+03 2.42581e+04 1.67610e+04 1.74009e+02 2.70716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34259e+04 -2.06671e+03 -1.49121e+05 5.87769e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53977e+04 -8.01854e+04 -4.73964e+04 3.04990e+02 -1.20062e+02 Constr. rmsd 3.16279e-06 DD step 1034999 vol min/aver 0.319 load imb.: force 6.3% pme mesh/force 1.205 Step Time 1035000 2070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32980e+03 2.38346e+04 1.65902e+04 1.62787e+02 2.78550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31916e+04 -2.98800e+03 -1.47963e+05 6.01482e+02 -1.35838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53704e+04 -8.04675e+04 -4.73924e+04 3.04840e+02 -7.48283e+02 Constr. rmsd 3.20568e-06 DD step 1039999 vol min/aver 0.377 load imb.: force 5.3% pme mesh/force 1.265 Step Time 1040000 2080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47875e+03 2.38639e+04 1.69742e+04 1.44046e+02 2.81125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35565e+04 -2.60428e+03 -1.48055e+05 5.17586e+02 -1.35426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51248e+04 -8.03008e+04 -4.71421e+04 3.03487e+02 2.36053e+01 Constr. rmsd 3.26338e-06 DD step 1044999 vol min/aver 0.336 load imb.: force 7.4% pme mesh/force 1.177 Step Time 1045000 2090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39745e+03 2.45812e+04 1.68896e+04 1.55439e+02 2.72308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35431e+04 -2.61408e+03 -1.47332e+05 5.83546e+02 -1.34158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59269e+04 -7.82314e+04 -4.69157e+04 3.07904e+02 1.06446e+02 Constr. rmsd 3.28420e-06 DD step 1049999 vol min/aver 0.373 load imb.: force 5.9% pme mesh/force 1.202 Step Time 1050000 2100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46210e+03 2.42740e+04 1.69643e+04 1.70688e+02 2.80026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31292e+04 -2.32002e+03 -1.48730e+05 5.31938e+02 -1.34976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55183e+04 -7.94572e+04 -4.68872e+04 3.05654e+02 -5.46277e+02 Constr. rmsd 3.24591e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1054999 vol min/aver 0.324! load imb.: force 6.1% pme mesh/force 1.218 Step Time 1055000 2110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34345e+03 2.39989e+04 1.67279e+04 1.57444e+02 2.83762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32568e+04 -1.66997e+03 -1.49276e+05 5.87096e+02 -1.35550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49126e+04 -8.06378e+04 -4.66859e+04 3.02320e+02 4.99820e+02 Constr. rmsd 3.18357e-06 DD step 1059999 vol min/aver 0.334 load imb.: force 10.4% pme mesh/force 1.128 Step Time 1060000 2120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36623e+03 2.42424e+04 1.68219e+04 1.59704e+02 2.87762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31807e+04 -2.04877e+03 -1.48331e+05 5.42187e+02 -1.34550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56958e+04 -7.88541e+04 -4.63789e+04 3.06631e+02 -6.36069e+01 Constr. rmsd 3.12279e-06 DD step 1064999 vol min/aver 0.357 load imb.: force 5.8% pme mesh/force 1.258 Step Time 1065000 2130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32539e+03 2.37283e+04 1.66834e+04 1.65896e+02 2.79248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33967e+04 -2.89404e+03 -1.48836e+05 5.73817e+02 -1.36857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51295e+04 -8.17277e+04 -4.63431e+04 3.03513e+02 -9.30368e+01 Constr. rmsd 3.13669e-06 DD step 1069999 vol min/aver 0.327 load imb.: force 6.0% pme mesh/force 1.250 Step Time 1070000 2140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22551e+03 2.39605e+04 1.70909e+04 1.75615e+02 2.90042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30312e+04 -2.64416e+03 -1.48133e+05 5.72336e+02 -1.34883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51119e+04 -7.97714e+04 -4.60971e+04 3.03417e+02 7.49315e+01 Constr. rmsd 3.23948e-06 DD step 1074999 vol min/aver 0.327 load imb.: force 7.0% pme mesh/force 1.156 Step Time 1075000 2150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25391e+03 2.42679e+04 1.69154e+04 1.61798e+02 2.74878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33621e+04 -1.86310e+03 -1.48905e+05 5.35686e+02 -1.35246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50434e+04 -8.02031e+04 -4.60489e+04 3.03039e+02 -1.00653e+02 Constr. rmsd 3.13123e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1079999 vol min/aver 0.288! load imb.: force 5.9% pme mesh/force 1.195 Step Time 1080000 2160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19920e+03 2.38009e+04 1.69522e+04 1.47762e+02 2.86039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31941e+04 -1.31321e+03 -1.50485e+05 5.54700e+02 -1.36477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51245e+04 -8.13522e+04 -4.56874e+04 3.03486e+02 1.56578e+02 Constr. rmsd 3.06982e-06 DD step 1084999 vol min/aver 0.333 load imb.: force 6.1% pme mesh/force 1.182 Step Time 1085000 2170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44777e+03 2.41990e+04 1.66802e+04 1.52716e+02 2.73649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36693e+04 -2.22117e+03 -1.48481e+05 5.69166e+02 -1.35586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51237e+04 -8.04621e+04 -4.56812e+04 3.03482e+02 6.21505e+00 Constr. rmsd 3.08469e-06 DD step 1089999 vol min/aver 0.316 load imb.: force 6.9% pme mesh/force 1.202 Step Time 1090000 2180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45116e+03 2.34834e+04 1.69069e+04 1.74257e+02 2.90961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33492e+04 -2.15234e+03 -1.49170e+05 5.20163e+02 -1.36226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55586e+04 -8.06679e+04 -4.55068e+04 3.05876e+02 4.08953e+01 Constr. rmsd 3.12696e-06 DD step 1094999 vol min/aver 0.338 load imb.: force 7.2% pme mesh/force 1.184 Step Time 1095000 2190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32595e+03 2.40641e+04 1.67985e+04 2.24425e+02 2.89666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32105e+04 -2.69653e+03 -1.48751e+05 5.87020e+02 -1.35762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50760e+04 -8.06858e+04 -4.52477e+04 3.03219e+02 2.76911e+02 Constr. rmsd 3.02747e-06 DD step 1099999 vol min/aver 0.312 load imb.: force 8.0% pme mesh/force 1.212 Step Time 1100000 2200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41452e+03 2.43364e+04 1.68903e+04 1.96552e+02 2.77552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33560e+04 -2.44904e+03 -1.48822e+05 6.19065e+02 -1.35395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46588e+04 -8.07363e+04 -4.48956e+04 3.00922e+02 1.85787e+02 Constr. rmsd 3.00574e-06 DD step 1104999 vol min/aver 0.308 load imb.: force 5.0% pme mesh/force 1.214 Step Time 1105000 2210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48330e+03 2.39551e+04 1.69995e+04 1.93812e+02 2.71425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35040e+04 -2.04730e+03 -1.48961e+05 5.90258e+02 -1.35576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49437e+04 -8.06323e+04 -4.50194e+04 3.02490e+02 1.28034e+01 Constr. rmsd 3.17298e-06 DD step 1109999 vol min/aver 0.312 load imb.: force 8.9% pme mesh/force 1.198 Step Time 1110000 2220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42727e+03 2.46596e+04 1.67964e+04 1.51518e+02 2.86368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35678e+04 -3.19093e+03 -1.47078e+05 5.85501e+02 -1.34352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52810e+04 -7.90715e+04 -4.47893e+04 3.04347e+02 -8.94499e+01 Constr. rmsd 3.26619e-06 DD step 1114999 vol min/aver 0.373 load imb.: force 7.2% pme mesh/force 1.180 Step Time 1115000 2230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37735e+03 2.37589e+04 1.69384e+04 1.41658e+02 2.84277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35599e+04 -2.56839e+03 -1.48233e+05 5.53138e+02 -1.35749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53807e+04 -8.03681e+04 -4.48207e+04 3.04896e+02 1.05025e+01 Constr. rmsd 3.12822e-06 DD step 1119999 vol min/aver 0.388 load imb.: force 4.6% pme mesh/force 1.221 Step Time 1120000 2240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37507e+03 2.41344e+04 1.69528e+04 1.58387e+02 2.94505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36121e+04 -2.18701e+03 -1.48156e+05 5.59677e+02 -1.34829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54359e+04 -7.93935e+04 -4.47838e+04 3.05200e+02 4.08103e+02 Constr. rmsd 3.07862e-06 DD step 1124999 vol min/aver 0.393 load imb.: force 8.1% pme mesh/force 1.208 Step Time 1125000 2250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35076e+03 2.42566e+04 1.69882e+04 1.65992e+02 2.88032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36515e+04 -3.45741e+03 -1.47965e+05 5.66487e+02 -1.35865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56676e+04 -8.01978e+04 -4.42835e+04 3.06476e+02 -8.28897e+01 Constr. rmsd 3.23130e-06 DD step 1129999 vol min/aver 0.301 load imb.: force 5.4% pme mesh/force 1.252 Step Time 1130000 2260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33795e+03 2.36710e+04 1.69170e+04 1.58318e+02 2.80241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36735e+04 -2.93595e+03 -1.48333e+05 5.37781e+02 -1.36518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43838e+04 -8.21338e+04 -4.39833e+04 2.99408e+02 -4.32359e+02 Constr. rmsd 3.16873e-06 DD step 1134999 vol min/aver 0.311 load imb.: force 9.0% pme mesh/force 1.216 Step Time 1135000 2270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39456e+03 2.35741e+04 1.69011e+04 1.38870e+02 2.91167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34948e+04 -2.36786e+03 -1.48355e+05 5.45865e+02 -1.35751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53361e+04 -8.04153e+04 -4.39625e+04 3.04651e+02 4.12151e+01 Constr. rmsd 3.11152e-06 DD step 1139999 vol min/aver 0.314 load imb.: force 8.2% pme mesh/force 1.172 Step Time 1140000 2280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42487e+03 2.38124e+04 1.70555e+04 1.59776e+02 2.79726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38009e+04 -2.74168e+03 -1.48272e+05 5.76023e+02 -1.35988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43165e+04 -8.16718e+04 -4.38172e+04 2.99038e+02 -3.38560e+02 Constr. rmsd 3.01916e-06 DD step 1144999 vol min/aver 0.341 load imb.: force 7.9% pme mesh/force 1.205 Step Time 1145000 2290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57106e+03 2.38464e+04 1.68602e+04 1.56438e+02 2.89375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35119e+04 -2.22904e+03 -1.48719e+05 5.87465e+02 -1.35545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46570e+04 -8.08881e+04 -4.37161e+04 3.00912e+02 -2.15819e+02 Constr. rmsd 3.30537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1149999 vol min/aver 0.301! load imb.: force 5.8% pme mesh/force 1.226 Step Time 1150000 2300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35307e+03 2.40331e+04 1.71467e+04 1.46547e+02 2.82570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37915e+04 -3.11135e+03 -1.47600e+05 5.64319e+02 -1.35434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49083e+04 -8.05252e+04 -4.35537e+04 3.02296e+02 -1.14905e+02 Constr. rmsd 3.26049e-06 DD step 1154999 vol min/aver 0.314 load imb.: force 8.3% pme mesh/force 1.202 Step Time 1155000 2310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21472e+03 2.35998e+04 1.70218e+04 1.68179e+02 2.92118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36859e+04 -2.20913e+03 -1.49082e+05 5.78855e+02 -1.36473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51004e+04 -8.13722e+04 -4.35042e+04 3.03353e+02 1.35226e+02 Constr. rmsd 3.33759e-06 DD step 1159999 vol min/aver 0.305 load imb.: force 6.9% pme mesh/force 1.238 Step Time 1160000 2320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40095e+03 2.42721e+04 1.68515e+04 2.19432e+02 2.87668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37055e+04 -2.50539e+03 -1.48665e+05 5.63945e+02 -1.35692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50726e+04 -8.06190e+04 -4.32241e+04 3.03200e+02 4.88138e+02 Constr. rmsd 3.27140e-06 DD step 1164999 vol min/aver 0.331 load imb.: force 6.6% pme mesh/force 1.257 Step Time 1165000 2330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36350e+03 2.37229e+04 1.69874e+04 1.64780e+02 2.86674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32446e+04 -2.12370e+03 -1.48460e+05 5.71748e+02 -1.35151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47238e+04 -8.04275e+04 -4.32545e+04 3.01280e+02 -1.07393e+02 Constr. rmsd 3.23728e-06 DD step 1169999 vol min/aver 0.373 load imb.: force 6.4% pme mesh/force 1.248 Step Time 1170000 2340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37502e+03 2.38196e+04 1.69462e+04 1.80386e+02 2.81659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33126e+04 -2.47868e+03 -1.48171e+05 5.98382e+02 -1.35226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53607e+04 -7.98653e+04 -4.29488e+04 3.04786e+02 -9.43296e+01 Constr. rmsd 3.20843e-06 DD step 1174999 vol min/aver 0.381 load imb.: force 5.9% pme mesh/force 1.186 Step Time 1175000 2350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44111e+03 2.38088e+04 1.70848e+04 1.71996e+02 2.86415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35332e+04 -2.39731e+03 -1.48021e+05 5.56829e+02 -1.35023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51896e+04 -7.98339e+04 -4.28265e+04 3.03844e+02 -3.33360e+02 Constr. rmsd 3.16070e-06 DD step 1179999 vol min/aver 0.398 load imb.: force 6.6% pme mesh/force 1.204 Step Time 1180000 2360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26821e+03 2.39232e+04 1.69446e+04 1.70142e+02 2.80298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33585e+04 -2.49456e+03 -1.49203e+05 5.57594e+02 -1.36389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55996e+04 -8.07894e+04 -4.26533e+04 3.06102e+02 3.96638e+02 Constr. rmsd 3.13462e-06 DD step 1184999 vol min/aver 0.332 load imb.: force 8.6% pme mesh/force 1.434 Step Time 1185000 2370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33608e+03 2.41080e+04 1.69412e+04 2.00306e+02 2.79557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36338e+04 -1.89590e+03 -1.49084e+05 5.70758e+02 -1.35662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47447e+04 -8.09173e+04 -4.24615e+04 3.01395e+02 1.02598e+02 Constr. rmsd 3.06002e-06 DD step 1189999 vol min/aver 0.367 load imb.: force 9.5% pme mesh/force 1.182 Step Time 1190000 2380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51409e+03 2.37458e+04 1.68217e+04 1.53100e+02 2.76738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34438e+04 -2.80398e+03 -1.48770e+05 5.87925e+02 -1.36427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50151e+04 -8.14122e+04 -4.21724e+04 3.02884e+02 -3.78722e+02 Constr. rmsd 3.22001e-06 DD step 1194999 vol min/aver 0.388 load imb.: force 7.7% pme mesh/force 1.187 Step Time 1195000 2390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52459e+03 2.42755e+04 1.68407e+04 1.71339e+02 2.75018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35082e+04 -2.19059e+03 -1.48604e+05 5.43886e+02 -1.35197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58523e+04 -7.93444e+04 -4.19742e+04 3.07493e+02 8.83096e+01 Constr. rmsd 3.30292e-06 DD step 1199999 vol min/aver 0.363 load imb.: force 5.5% pme mesh/force 1.196 Step Time 1200000 2400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26050e+03 2.39353e+04 1.70273e+04 1.76359e+02 2.87334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32667e+04 -2.19685e+03 -1.49074e+05 5.47367e+02 -1.35717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48330e+04 -8.08843e+04 -4.18304e+04 3.01881e+02 4.19864e+02 Constr. rmsd 3.24986e-06 DD step 1204999 vol min/aver 0.359 load imb.: force 8.1% pme mesh/force 1.207 Step Time 1205000 2410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21313e+03 2.40031e+04 1.69939e+04 1.80790e+02 2.82423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34285e+04 -2.36549e+03 -1.48898e+05 5.73480e+02 -1.35903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55597e+04 -8.03431e+04 -4.17211e+04 3.05882e+02 4.48896e+02 Constr. rmsd 3.24918e-06 DD step 1209999 vol min/aver 0.337 load imb.: force 7.6% pme mesh/force 1.212 Step Time 1210000 2420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56322e+03 2.39740e+04 1.69738e+04 1.68261e+02 2.81418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32210e+04 -1.84941e+03 -1.49865e+05 5.94197e+02 -1.35848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59441e+04 -7.99038e+04 -4.16405e+04 3.07998e+02 -8.24118e+01 Constr. rmsd 3.23173e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1214999 vol min/aver 0.345! load imb.: force 7.6% pme mesh/force 1.225 Step Time 1215000 2430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36533e+03 2.41905e+04 1.70645e+04 1.56258e+02 2.78947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34783e+04 -2.51979e+03 -1.47454e+05 5.83583e+02 -1.34303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54824e+04 -7.88205e+04 -4.14095e+04 3.05456e+02 3.01839e+02 Constr. rmsd 3.14796e-06 DD step 1219999 vol min/aver 0.392 load imb.: force 5.0% pme mesh/force 1.173 Step Time 1220000 2440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44076e+03 2.37903e+04 1.69400e+04 1.87246e+02 2.89497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35397e+04 -2.58922e+03 -1.48145e+05 5.23707e+02 -1.35497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47243e+04 -8.07725e+04 -4.12752e+04 3.01283e+02 -9.70741e+01 Constr. rmsd 3.23748e-06 DD step 1224999 vol min/aver 0.473 load imb.: force 6.8% pme mesh/force 1.195 Step Time 1225000 2450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41908e+03 2.41678e+04 1.67843e+04 1.67763e+02 2.82618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30091e+04 -2.01138e+03 -1.49446e+05 5.62060e+02 -1.35540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42341e+04 -8.13054e+04 -4.13208e+04 2.98584e+02 1.85124e+02 Constr. rmsd 3.20183e-06 DD step 1229999 vol min/aver 0.409 load imb.: force 7.7% pme mesh/force 1.176 Step Time 1230000 2460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37058e+03 2.42810e+04 1.68097e+04 2.06226e+02 2.75039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33770e+04 -3.10641e+03 -1.48022e+05 5.57018e+02 -1.35530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50854e+04 -8.04449e+04 -4.09721e+04 3.03271e+02 -6.28440e+02 Constr. rmsd 3.12174e-06 DD step 1234999 vol min/aver 0.356 load imb.: force 4.9% pme mesh/force 1.204 Step Time 1235000 2470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34101e+03 2.42168e+04 1.67574e+04 1.95419e+02 2.85719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33299e+04 -3.06705e+03 -1.47533e+05 5.77000e+02 -1.34985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49588e+04 -8.00262e+04 -4.08777e+04 3.02574e+02 -3.17480e+02 Constr. rmsd 3.14861e-06 DD step 1239999 vol min/aver 0.387 load imb.: force 5.9% pme mesh/force 1.209 Step Time 1240000 2480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31596e+03 2.41101e+04 1.68015e+04 1.47297e+02 2.75210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35863e+04 -2.89254e+03 -1.47807e+05 5.55814e+02 -1.35603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47844e+04 -8.08191e+04 -4.07031e+04 3.01614e+02 -1.67267e+02 Constr. rmsd 3.22963e-06 DD step 1244999 vol min/aver 0.349 load imb.: force 4.3% pme mesh/force 1.229 Step Time 1245000 2490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42719e+03 2.38883e+04 1.66885e+04 1.75099e+02 2.85861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32313e+04 -2.54308e+03 -1.47982e+05 5.98682e+02 -1.35120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60173e+04 -7.91029e+04 -4.07111e+04 3.08401e+02 -8.98150e+01 Constr. rmsd 3.20112e-06 DD step 1249999 vol min/aver 0.326 load imb.: force 5.0% pme mesh/force 1.228 Step Time 1250000 2500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26886e+03 2.45667e+04 1.69137e+04 1.53680e+02 2.79068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34666e+04 -2.85408e+03 -1.47160e+05 5.48410e+02 -1.34239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54818e+04 -7.87571e+04 -4.04059e+04 3.05453e+02 -1.84043e+02 Constr. rmsd 3.13696e-06 DD step 1254999 vol min/aver 0.415 load imb.: force 5.5% pme mesh/force 1.227 Step Time 1255000 2510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29316e+03 2.39993e+04 1.70077e+04 1.59101e+02 2.94194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31043e+04 -1.87773e+03 -1.49917e+05 5.67434e+02 -1.35931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52656e+04 -8.06651e+04 -4.03570e+04 3.04263e+02 7.96304e+02 Constr. rmsd 3.18068e-06 DD step 1259999 vol min/aver 0.352 load imb.: force 6.5% pme mesh/force 1.239 Step Time 1260000 2520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30538e+03 2.35831e+04 1.69814e+04 1.51471e+02 2.77826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35454e+04 -1.89908e+03 -1.49866e+05 5.72067e+02 -1.36938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47382e+04 -8.22001e+04 -4.01117e+04 3.01359e+02 -1.90753e+02 Constr. rmsd 3.17929e-06 DD step 1264999 vol min/aver 0.373 load imb.: force 5.7% pme mesh/force 1.324 Step Time 1265000 2530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54866e+03 2.41113e+04 1.69690e+04 1.95986e+02 2.82422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37456e+04 -2.52730e+03 -1.48294e+05 5.71807e+02 -1.35346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54312e+04 -7.99144e+04 -3.97968e+04 3.05174e+02 -8.24421e+01 Constr. rmsd 3.18177e-06 DD step 1269999 vol min/aver 0.397 load imb.: force 6.5% pme mesh/force 1.181 Step Time 1270000 2540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29769e+03 2.38403e+04 1.67318e+04 1.59877e+02 2.77273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32521e+04 -2.96574e+03 -1.47250e+05 5.51260e+02 -1.35114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44446e+04 -8.06694e+04 -3.98510e+04 2.99743e+02 9.59853e+00 Constr. rmsd 3.22697e-06 DD step 1274999 vol min/aver 0.436 load imb.: force 7.3% pme mesh/force 1.194 Step Time 1275000 2550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23079e+03 2.37697e+04 1.69018e+04 2.08796e+02 2.81047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34227e+04 -2.38351e+03 -1.48505e+05 5.89374e+02 -1.35801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48416e+04 -8.09590e+04 -3.96105e+04 3.01929e+02 -7.17755e+00 Constr. rmsd 3.11613e-06 DD step 1279999 vol min/aver 0.470 load imb.: force 8.7% pme mesh/force 1.209 Step Time 1280000 2560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21112e+03 2.38858e+04 1.67364e+04 1.87575e+02 2.87195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35553e+04 -2.44945e+03 -1.48771e+05 5.49492e+02 -1.36333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50555e+04 -8.12780e+04 -3.94048e+04 3.03106e+02 3.09102e+02 Constr. rmsd 3.10679e-06 DD step 1284999 vol min/aver 0.407 load imb.: force 6.0% pme mesh/force 1.206 Step Time 1285000 2570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14631e+03 2.38602e+04 1.69611e+04 1.74182e+02 2.85350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34234e+04 -2.94407e+03 -1.48626e+05 5.74046e+02 -1.36424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42989e+04 -8.21253e+04 -3.91512e+04 2.98941e+02 -2.88153e+02 Constr. rmsd 3.08180e-06 DD step 1289999 vol min/aver 0.442 load imb.: force 5.8% pme mesh/force 1.241 Step Time 1290000 2580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36564e+03 2.38411e+04 1.68991e+04 1.73303e+02 2.69092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36224e+04 -2.49743e+03 -1.47931e+05 5.93115e+02 -1.35488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52196e+04 -8.02684e+04 -3.90473e+04 3.04010e+02 -2.06958e+02 Constr. rmsd 3.29482e-06 DD step 1294999 vol min/aver 0.352 load imb.: force 6.8% pme mesh/force 1.216 Step Time 1295000 2590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22834e+03 2.38940e+04 1.68645e+04 1.79604e+02 2.75065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37666e+04 -3.37944e+03 -1.48009e+05 5.42658e+02 -1.36695e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42218e+04 -8.24733e+04 -3.86925e+04 2.98516e+02 -2.61640e+02 Constr. rmsd 3.08075e-06 DD step 1299999 vol min/aver 0.312 load imb.: force 6.3% pme mesh/force 1.219 Step Time 1300000 2600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51353e+03 2.43111e+04 1.68719e+04 1.53811e+02 2.78038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34593e+04 -2.65860e+03 -1.48132e+05 5.80247e+02 -1.35039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53373e+04 -7.97019e+04 -3.87224e+04 3.04658e+02 -6.05138e+02 Constr. rmsd 3.25990e-06 DD step 1304999 vol min/aver 0.308 load imb.: force 6.8% pme mesh/force 1.196 Step Time 1305000 2610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51653e+03 2.38925e+04 1.68412e+04 1.99897e+02 2.78256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39641e+04 -1.97542e+03 -1.48562e+05 5.48223e+02 -1.35721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52347e+04 -8.04861e+04 -3.85758e+04 3.04093e+02 2.05521e+02 Constr. rmsd 3.28907e-06 DD step 1309999 vol min/aver 0.326 load imb.: force 7.0% pme mesh/force 1.199 Step Time 1310000 2620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49450e+03 2.39491e+04 1.68829e+04 1.51541e+02 2.83755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33788e+04 -2.23309e+03 -1.48192e+05 6.10987e+02 -1.34878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58739e+04 -7.90036e+04 -3.83782e+04 3.07612e+02 -6.07772e+01 Constr. rmsd 3.21706e-06 DD step 1314999 vol min/aver 0.316 load imb.: force 5.2% pme mesh/force 1.195 Step Time 1315000 2630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11582e+03 2.40217e+04 1.69157e+04 1.98800e+02 2.79768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36190e+04 -2.08434e+03 -1.48647e+05 5.58839e+02 -1.35742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53354e+04 -8.04066e+04 -3.80531e+04 3.04647e+02 6.20831e+02 Constr. rmsd 3.11771e-06 DD step 1319999 vol min/aver 0.329 load imb.: force 6.0% pme mesh/force 1.200 Step Time 1320000 2640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37686e+03 2.36945e+04 1.69714e+04 1.74270e+02 2.86927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36805e+04 -2.32898e+03 -1.48983e+05 5.55030e+02 -1.36351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50988e+04 -8.12522e+04 -3.79449e+04 3.03344e+02 -4.08716e+02 Constr. rmsd 3.27148e-06 DD step 1324999 vol min/aver 0.316 load imb.: force 6.9% pme mesh/force 1.198 Step Time 1325000 2650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45303e+03 2.37625e+04 1.70957e+04 1.77356e+02 2.82071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34190e+04 -2.62622e+03 -1.48402e+05 5.72816e+02 -1.35565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50811e+04 -8.04841e+04 -3.77139e+04 3.03247e+02 -2.40105e+01 Constr. rmsd 3.36321e-06 DD step 1329999 vol min/aver 0.429 load imb.: force 5.8% pme mesh/force 1.232 Step Time 1330000 2660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37731e+03 2.37690e+04 1.69513e+04 2.06843e+02 2.87049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35235e+04 -2.22786e+03 -1.48843e+05 5.69108e+02 -1.35851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55935e+04 -8.02571e+04 -3.75640e+04 3.06068e+02 8.84097e+01 Constr. rmsd 3.21548e-06 DD step 1334999 vol min/aver 0.328 load imb.: force 5.9% pme mesh/force 1.256 Step Time 1335000 2670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38477e+03 2.37459e+04 1.72655e+04 1.95228e+02 2.92365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34670e+04 -2.47787e+03 -1.48622e+05 5.42980e+02 -1.35508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43843e+04 -8.11241e+04 -3.73936e+04 2.99411e+02 -7.35557e+01 Constr. rmsd 3.20823e-06 DD step 1339999 vol min/aver 0.316 load imb.: force 6.6% pme mesh/force 1.237 Step Time 1340000 2680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52744e+03 2.40648e+04 1.70725e+04 1.99472e+02 2.79230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38293e+04 -2.83272e+03 -1.48152e+05 5.51661e+02 -1.35606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44487e+04 -8.11574e+04 -3.73222e+04 2.99765e+02 -2.89649e+02 Constr. rmsd 3.21866e-06 DD step 1344999 vol min/aver 0.302 load imb.: force 7.5% pme mesh/force 1.186 Step Time 1345000 2690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44604e+03 2.37572e+04 1.68972e+04 1.37448e+02 2.77743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37506e+04 -1.71151e+03 -1.48668e+05 5.51760e+02 -1.35563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44728e+04 -8.10904e+04 -3.73236e+04 2.99898e+02 -1.62816e+02 Constr. rmsd 3.11247e-06 DD step 1349999 vol min/aver 0.325 load imb.: force 6.2% pme mesh/force 1.189 Step Time 1350000 2700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42703e+03 2.37221e+04 1.69726e+04 1.69663e+02 2.80857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31170e+04 -2.60625e+03 -1.48474e+05 5.60738e+02 -1.35537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45229e+04 -8.10141e+04 -3.70832e+04 3.00174e+02 2.13816e+02 Constr. rmsd 3.19868e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1354999 vol min/aver 0.301! load imb.: force 6.7% pme mesh/force 1.207 Step Time 1355000 2710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72834e+03 2.44246e+04 1.67805e+04 1.58321e+02 2.82253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34783e+04 -2.23199e+03 -1.48796e+05 5.77479e+02 -1.35015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50891e+04 -7.99256e+04 -3.67947e+04 3.03291e+02 -3.02466e+01 Constr. rmsd 3.14282e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1359999 vol min/aver 0.312! load imb.: force 9.2% pme mesh/force 1.190 Step Time 1360000 2720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38687e+03 2.41613e+04 1.67678e+04 1.42336e+02 2.82028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33039e+04 -2.64713e+03 -1.47752e+05 5.76742e+02 -1.34848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61875e+04 -7.86606e+04 -3.67858e+04 3.09338e+02 9.66175e+01 Constr. rmsd 3.19438e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1364999 vol min/aver 0.295! load imb.: force 6.2% pme mesh/force 1.197 Step Time 1365000 2730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38141e+03 2.35037e+04 1.70858e+04 2.00421e+02 2.91172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35228e+04 -2.51585e+03 -1.49149e+05 5.79713e+02 -1.36525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45923e+04 -8.19328e+04 -3.66564e+04 3.00556e+02 -9.55671e+01 Constr. rmsd 3.08538e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1369999 vol min/aver 0.287! load imb.: force 13.6% pme mesh/force 1.177 Step Time 1370000 2740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42330e+03 2.39840e+04 1.68156e+04 2.28465e+02 2.79865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37820e+04 -2.61687e+03 -1.48225e+05 5.49931e+02 -1.35824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51604e+04 -8.06638e+04 -3.64391e+04 3.03683e+02 4.65892e+02 Constr. rmsd 3.25535e-06 DD step 1374999 vol min/aver 0.303 load imb.: force 9.3% pme mesh/force 1.246 Step Time 1375000 2750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43410e+03 2.37239e+04 1.69533e+04 1.59396e+02 2.84673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37504e+04 -1.74791e+03 -1.49114e+05 5.57194e+02 -1.35938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48113e+04 -8.11267e+04 -3.61473e+04 3.01761e+02 1.41775e+02 Constr. rmsd 3.02528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1379999 vol min/aver 0.290! load imb.: force 9.0% pme mesh/force 1.309 Step Time 1380000 2760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17555e+03 2.39508e+04 1.69845e+04 2.17812e+02 2.84592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35124e+04 -2.76864e+03 -1.48515e+05 5.49303e+02 -1.36072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48168e+04 -8.12551e+04 -3.58058e+04 3.01792e+02 4.87978e+02 Constr. rmsd 3.20053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1384999 vol min/aver 0.301! load imb.: force 5.6% pme mesh/force 1.217 Step Time 1385000 2770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25387e+03 2.41288e+04 1.67028e+04 1.75411e+02 2.81710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34306e+04 -2.00877e+03 -1.49050e+05 5.45610e+02 -1.35866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55524e+04 -8.03135e+04 -3.58530e+04 3.05842e+02 4.38034e+02 Constr. rmsd 3.31141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1389999 vol min/aver 0.299! load imb.: force 7.3% pme mesh/force 1.197 Step Time 1390000 2780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50300e+03 2.40610e+04 1.66549e+04 1.57586e+02 2.74779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33142e+04 -2.48474e+03 -1.48746e+05 5.59029e+02 -1.35862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52355e+04 -8.06266e+04 -3.55132e+04 3.04097e+02 -3.90073e+02 Constr. rmsd 3.08284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1394999 vol min/aver 0.334! load imb.: force 7.3% pme mesh/force 1.173 Step Time 1395000 2790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43995e+03 2.38122e+04 1.67883e+04 1.52523e+02 2.82690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36285e+04 -2.29328e+03 -1.49139e+05 5.67310e+02 -1.36474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52429e+04 -8.12307e+04 -3.53954e+04 3.04138e+02 -1.38857e+02 Constr. rmsd 3.12224e-06 DD step 1399999 vol min/aver 0.359 load imb.: force 7.2% pme mesh/force 1.212 Step Time 1400000 2800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54386e+03 2.38537e+04 1.66461e+04 1.80859e+02 2.79937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32654e+04 -3.48213e+03 -1.47747e+05 5.82350e+02 -1.35889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53934e+04 -8.04952e+04 -3.52906e+04 3.04966e+02 -1.85427e+02 Constr. rmsd 3.26154e-06 DD step 1404999 vol min/aver 0.366 load imb.: force 6.7% pme mesh/force 1.195 Step Time 1405000 2810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58862e+03 2.40661e+04 1.67592e+04 1.61893e+02 2.75733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35236e+04 -2.43664e+03 -1.48164e+05 5.74799e+02 -1.35217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56557e+04 -7.95609e+04 -3.52721e+04 3.06410e+02 -2.48042e+02 Constr. rmsd 3.15124e-06 DD step 1409999 vol min/aver 0.402 load imb.: force 4.9% pme mesh/force 1.196 Step Time 1410000 2820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27882e+03 2.38841e+04 1.70621e+04 1.79660e+02 2.84854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33616e+04 -2.71194e+03 -1.48490e+05 5.70432e+02 -1.35740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57352e+04 -8.00045e+04 -3.50521e+04 3.06848e+02 2.03977e+02 Constr. rmsd 3.11219e-06 DD step 1414999 vol min/aver 0.332 load imb.: force 8.1% pme mesh/force 1.200 Step Time 1415000 2830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22237e+03 2.44725e+04 1.67835e+04 1.78686e+02 2.81847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35908e+04 -3.11653e+03 -1.47194e+05 5.78917e+02 -1.34847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55448e+04 -7.93020e+04 -3.50098e+04 3.05800e+02 8.71451e+01 Constr. rmsd 3.15763e-06 DD step 1419999 vol min/aver 0.334 load imb.: force 8.0% pme mesh/force 1.226 Step Time 1420000 2840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34367e+03 2.40935e+04 1.67747e+04 1.87057e+02 2.92396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35720e+04 -2.88789e+03 -1.48071e+05 5.83053e+02 -1.35625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43964e+04 -8.12290e+04 -3.46972e+04 2.99477e+02 1.46254e+02 Constr. rmsd 3.04482e-06 DD step 1424999 vol min/aver 0.360 load imb.: force 5.7% pme mesh/force 1.214 Step Time 1425000 2850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34067e+03 2.38091e+04 1.67715e+04 1.79771e+02 2.81651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36697e+04 -2.41301e+03 -1.48252e+05 5.53725e+02 -1.35864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47477e+04 -8.11160e+04 -3.47342e+04 3.01411e+02 -2.18935e+02 Constr. rmsd 3.26279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1429999 vol min/aver 0.312! load imb.: force 8.6% pme mesh/force 1.198 Step Time 1430000 2860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23562e+03 2.36826e+04 1.68443e+04 1.74501e+02 2.87379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35951e+04 -3.64372e+03 -1.47011e+05 5.63362e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55640e+04 -8.03118e+04 -3.44963e+04 3.05906e+02 -2.29655e+02 Constr. rmsd 3.36787e-06 DD step 1434999 vol min/aver 0.317 load imb.: force 5.3% pme mesh/force 1.215 Step Time 1435000 2870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68964e+03 2.36307e+04 1.69835e+04 1.55957e+02 2.80299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40061e+04 -3.04432e+03 -1.47307e+05 5.80349e+02 -1.35514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55992e+04 -7.99146e+04 -3.43301e+04 3.06100e+02 -5.72138e+02 Constr. rmsd 3.24329e-06 DD step 1439999 vol min/aver 0.309 load imb.: force 5.6% pme mesh/force 1.216 Step Time 1440000 2880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46830e+03 2.40676e+04 1.68823e+04 1.34421e+02 2.97218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37337e+04 -2.77021e+03 -1.47469e+05 5.68948e+02 -1.34879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51548e+04 -7.97240e+04 -3.41589e+04 3.03653e+02 -2.14488e+02 Constr. rmsd 3.16854e-06 DD step 1444999 vol min/aver 0.316 load imb.: force 4.6% pme mesh/force 1.195 Step Time 1445000 2890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40634e+03 2.40405e+04 1.68812e+04 1.62521e+02 2.82791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36994e+04 -2.70905e+03 -1.48030e+05 5.75938e+02 -1.35544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51398e+04 -8.04040e+04 -3.39859e+04 3.03570e+02 -1.74812e+02 Constr. rmsd 3.12549e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1449999 vol min/aver 0.292! load imb.: force 7.4% pme mesh/force 1.234 Step Time 1450000 2900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45104e+03 2.38436e+04 1.67717e+04 1.45910e+02 2.71695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37979e+04 -2.69936e+03 -1.48494e+05 6.01738e+02 -1.36460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44275e+04 -8.20327e+04 -3.38614e+04 2.99649e+02 -2.23764e+02 Constr. rmsd 3.09249e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1454999 vol min/aver 0.284! load imb.: force 7.4% pme mesh/force 1.178 Step Time 1455000 2910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42456e+03 2.37530e+04 1.68067e+04 1.88415e+02 2.84070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37787e+04 -2.51261e+03 -1.48328e+05 5.54248e+02 -1.36051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54457e+04 -8.06056e+04 -3.38835e+04 3.05254e+02 -1.12086e+01 Constr. rmsd 3.29874e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1459999 vol min/aver 0.304! load imb.: force 7.5% pme mesh/force 1.323 Step Time 1460000 2920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31071e+03 2.40605e+04 1.70272e+04 1.60597e+02 2.88131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38326e+04 -2.11886e+03 -1.48228e+05 5.68987e+02 -1.35170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54987e+04 -7.96715e+04 -3.36541e+04 3.05546e+02 3.47076e+02 Constr. rmsd 3.15153e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1464999 vol min/aver 0.308! load imb.: force 9.7% pme mesh/force 1.178 Step Time 1465000 2930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46402e+03 2.47055e+04 1.68127e+04 1.53010e+02 2.78186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35058e+04 -2.68855e+03 -1.47257e+05 5.79910e+02 -1.33954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51962e+04 -7.87579e+04 -3.35710e+04 3.03881e+02 -3.86199e+02 Constr. rmsd 3.16464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1469999 vol min/aver 0.289! load imb.: force 7.0% pme mesh/force 1.193 Step Time 1470000 2940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49029e+03 2.40592e+04 1.68669e+04 1.85604e+02 2.80849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35110e+04 -2.50135e+03 -1.47822e+05 5.72983e+02 -1.34851e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51360e+04 -7.97150e+04 -3.32204e+04 3.03549e+02 2.54108e+02 Constr. rmsd 3.13161e-06 DD step 1474999 vol min/aver 0.325 load imb.: force 10.1% pme mesh/force 1.204 Step Time 1475000 2950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40896e+03 2.42000e+04 1.68750e+04 1.36026e+02 2.85553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35273e+04 -2.35973e+03 -1.48422e+05 5.78289e+02 -1.35255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49058e+04 -8.03492e+04 -3.31000e+04 3.02282e+02 -3.58720e+02 Constr. rmsd 3.14339e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1479999 vol min/aver 0.387! load imb.: force 9.8% pme mesh/force 1.217 Step Time 1480000 2960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48026e+03 2.37743e+04 1.66368e+04 1.89409e+02 2.89542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34728e+04 -1.74087e+03 -1.49312e+05 6.12808e+02 -1.35937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56783e+04 -8.02588e+04 -3.28558e+04 3.06535e+02 1.27574e+02 Constr. rmsd 3.29192e-06 DD step 1484999 vol min/aver 0.375 load imb.: force 5.7% pme mesh/force 1.215 Step Time 1485000 2970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47717e+03 2.38296e+04 1.69743e+04 1.66099e+02 2.82242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34679e+04 -3.08271e+03 -1.47301e+05 6.11537e+02 -1.34970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43863e+04 -8.05842e+04 -3.28422e+04 2.99422e+02 -3.85750e+02 Constr. rmsd 3.30872e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1489999 vol min/aver 0.335! load imb.: force 6.2% pme mesh/force 1.209 Step Time 1490000 2980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34342e+03 2.37369e+04 1.69858e+04 1.68095e+02 2.84391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37400e+04 -2.89894e+03 -1.47795e+05 6.25576e+02 -1.35730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50096e+04 -8.07206e+04 -3.26415e+04 3.02853e+02 4.77673e+01 Constr. rmsd 3.11716e-06 DD step 1494999 vol min/aver 0.346 load imb.: force 9.2% pme mesh/force 1.126 Step Time 1495000 2990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37460e+03 2.37686e+04 1.68264e+04 1.50861e+02 2.82272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34814e+04 -2.55640e+03 -1.48724e+05 5.62531e+02 -1.36256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48658e+04 -8.13898e+04 -3.22769e+04 3.02062e+02 5.66774e+01 Constr. rmsd 3.25187e-06 DD step 1499999 vol min/aver 0.329 load imb.: force 6.3% pme mesh/force 1.177 Step Time 1500000 3000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49037e+03 2.40566e+04 1.66989e+04 1.38507e+02 2.74962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36848e+04 -2.42079e+03 -1.48714e+05 5.57621e+02 -1.36128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52024e+04 -8.09258e+04 -3.21121e+04 3.03915e+02 1.53200e+02 Constr. rmsd 3.05375e-06 DD step 1504999 vol min/aver 0.320 load imb.: force 5.7% pme mesh/force 1.361 Step Time 1505000 3010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30113e+03 2.38752e+04 1.68322e+04 1.68711e+02 2.88244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34855e+04 -2.65242e+03 -1.48256e+05 5.49222e+02 -1.35785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53190e+04 -8.04661e+04 -3.20337e+04 3.04557e+02 9.05695e+01 Constr. rmsd 3.21875e-06 DD step 1509999 vol min/aver 0.349 load imb.: force 6.6% pme mesh/force 1.201 Step Time 1510000 3020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29827e+03 2.36869e+04 1.68629e+04 1.46711e+02 2.95089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33570e+04 -2.52338e+03 -1.49547e+05 5.77538e+02 -1.36904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42310e+04 -8.26733e+04 -3.17188e+04 2.98567e+02 2.73383e+02 Constr. rmsd 3.07213e-06 DD step 1514999 vol min/aver 0.306 load imb.: force 7.9% pme mesh/force 1.224 Step Time 1515000 3030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44503e+03 2.45858e+04 1.70017e+04 1.53863e+02 2.84850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36034e+04 -2.55770e+03 -1.47853e+05 5.70179e+02 -1.34409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51743e+04 -7.92348e+04 -3.16312e+04 3.03760e+02 4.51323e+01 Constr. rmsd 3.23762e-06 DD step 1519999 vol min/aver 0.333 load imb.: force 7.9% pme mesh/force 1.168 Step Time 1520000 3040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36124e+03 2.39251e+04 1.68558e+04 1.62879e+02 2.76032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37884e+04 -1.62102e+03 -1.48772e+05 5.48077e+02 -1.35568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49552e+04 -8.06131e+04 -3.15461e+04 3.02554e+02 1.00388e+02 Constr. rmsd 3.21771e-06 DD step 1524999 vol min/aver 0.300 load imb.: force 8.1% pme mesh/force 1.141 Step Time 1525000 3050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24189e+03 2.38501e+04 1.69286e+04 2.27571e+02 2.81239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38529e+04 -2.34641e+03 -1.48752e+05 5.80932e+02 -1.36310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45044e+04 -8.18056e+04 -3.15938e+04 3.00072e+02 -3.66861e+02 Constr. rmsd 3.16600e-06 DD step 1529999 vol min/aver 0.343 load imb.: force 7.6% pme mesh/force 1.230 Step Time 1530000 3060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34200e+03 2.41878e+04 1.70361e+04 1.58821e+02 2.84479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36632e+04 -2.96012e+03 -1.47696e+05 5.98046e+02 -1.35151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50325e+04 -8.01188e+04 -3.16830e+04 3.02980e+02 -6.47560e+02 Constr. rmsd 3.28993e-06 DD step 1534999 vol min/aver 0.306 load imb.: force 8.6% pme mesh/force 1.204 Step Time 1535000 3070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36776e+03 2.39112e+04 1.68319e+04 1.75492e+02 2.87809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34899e+04 -1.85243e+03 -1.49607e+05 5.80819e+02 -1.36205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52330e+04 -8.09716e+04 -3.10779e+04 3.04083e+02 2.98249e+02 Constr. rmsd 3.33723e-06 DD step 1539999 vol min/aver 0.303 load imb.: force 7.2% pme mesh/force 1.178 Step Time 1540000 3080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41516e+03 2.38882e+04 1.68424e+04 1.18112e+02 2.82818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32130e+04 -2.87724e+03 -1.48125e+05 6.11089e+02 -1.35512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45174e+04 -8.09947e+04 -3.11019e+04 3.00144e+02 -1.80827e+02 Constr. rmsd 3.25005e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1544999 vol min/aver 0.358! load imb.: force 7.2% pme mesh/force 1.182 Step Time 1545000 3090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44142e+03 2.40820e+04 1.65039e+04 1.73200e+02 2.69181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32784e+04 -2.38886e+03 -1.48814e+05 5.77060e+02 -1.36011e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55730e+04 -8.04384e+04 -3.09292e+04 3.05955e+02 7.20088e+01 Constr. rmsd 3.20411e-06 DD step 1549999 vol min/aver 0.307 load imb.: force 5.9% pme mesh/force 1.295 Step Time 1550000 3100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43875e+03 2.36741e+04 1.69445e+04 1.40950e+02 2.80114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37744e+04 -2.25329e+03 -1.48643e+05 5.76677e+02 -1.36095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49475e+04 -8.11471e+04 -3.06189e+04 3.02511e+02 -5.21482e+01 Constr. rmsd 3.08970e-06 DD step 1554999 vol min/aver 0.323 load imb.: force 6.3% pme mesh/force 1.234 Step Time 1555000 3110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38398e+03 2.38719e+04 1.68727e+04 1.71952e+02 2.76623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36609e+04 -2.03955e+03 -1.49223e+05 6.37678e+02 -1.36220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47221e+04 -8.14974e+04 -3.05131e+04 3.01270e+02 -6.91103e+01 Constr. rmsd 3.13677e-06 DD step 1559999 vol min/aver 0.324 load imb.: force 7.6% pme mesh/force 1.229 Step Time 1560000 3120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16533e+03 2.37042e+04 1.68116e+04 2.05452e+02 2.84103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37166e+04 -1.64427e+03 -1.49542e+05 5.89166e+02 -1.36586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51973e+04 -8.13885e+04 -3.02598e+04 3.03887e+02 2.74053e+02 Constr. rmsd 3.20778e-06 DD step 1564999 vol min/aver 0.338 load imb.: force 7.8% pme mesh/force 1.182 Step Time 1565000 3130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33905e+03 2.38462e+04 1.67503e+04 1.73402e+02 2.71030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37447e+04 -2.66488e+03 -1.47790e+05 6.41299e+02 -1.35739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52827e+04 -8.04564e+04 -3.01235e+04 3.04357e+02 -9.51358e+01 Constr. rmsd 3.21440e-06 DD step 1569999 vol min/aver 0.357 load imb.: force 6.5% pme mesh/force 1.161 Step Time 1570000 3140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58892e+03 2.35882e+04 1.67363e+04 1.46167e+02 2.82458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34821e+04 -2.61257e+03 -1.49021e+05 5.78318e+02 -1.36653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45452e+04 -8.21076e+04 -2.98709e+04 3.00296e+02 -3.28025e+02 Constr. rmsd 3.20631e-06 DD step 1574999 vol min/aver 0.357 load imb.: force 6.2% pme mesh/force 1.192 Step Time 1575000 3150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45369e+03 2.40345e+04 1.67580e+04 1.99782e+02 2.83932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35499e+04 -3.00726e+03 -1.47217e+05 5.87980e+02 -1.34901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54790e+04 -7.94216e+04 -2.98269e+04 3.05438e+02 -2.88154e+01 Constr. rmsd 3.17412e-06 DD step 1579999 vol min/aver 0.315 load imb.: force 17.1% pme mesh/force 1.212 Step Time 1580000 3160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29896e+03 2.40497e+04 1.67931e+04 1.86812e+02 2.71671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38001e+04 -2.84330e+03 -1.48019e+05 5.81627e+02 -1.36035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54431e+04 -8.05920e+04 -2.96250e+04 3.05240e+02 -1.45857e+02 Constr. rmsd 3.16890e-06 DD step 1584999 vol min/aver 0.317 load imb.: force 8.0% pme mesh/force 1.203 Step Time 1585000 3170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35192e+03 2.37898e+04 1.67025e+04 1.81303e+02 2.76995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35910e+04 -1.83028e+03 -1.49357e+05 5.52577e+02 -1.36430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49344e+04 -8.14958e+04 -2.94567e+04 3.02439e+02 -2.98311e+01 Constr. rmsd 3.12521e-06 DD step 1589999 vol min/aver 0.321 load imb.: force 5.5% pme mesh/force 1.416 Step Time 1590000 3180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30208e+03 2.41899e+04 1.68571e+04 1.36829e+02 2.86384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33930e+04 -2.42336e+03 -1.47904e+05 5.64409e+02 -1.34806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43305e+04 -8.04758e+04 -2.91283e+04 2.99115e+02 -3.55348e+01 Constr. rmsd 3.23061e-06 DD step 1594999 vol min/aver 0.315 load imb.: force 7.2% pme mesh/force 1.196 Step Time 1595000 3190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15943e+03 2.36078e+04 1.67303e+04 1.48299e+02 2.76962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36017e+04 -1.91116e+03 -1.48378e+05 6.02640e+02 -1.35873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50293e+04 -8.08434e+04 -2.94910e+04 3.02962e+02 1.41569e+02 Constr. rmsd 3.15674e-06 Writing checkpoint, step 1596900 at Tue Mar 7 20:57:19 2023 DD step 1599999 vol min/aver 0.304 load imb.: force 6.1% pme mesh/force 1.216 Step Time 1600000 3200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56876e+03 2.37711e+04 1.66890e+04 1.82847e+02 2.80949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36262e+04 -2.05867e+03 -1.48472e+05 5.51949e+02 -1.35584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49131e+04 -8.06707e+04 -2.93294e+04 3.02322e+02 3.95916e+01 Constr. rmsd 3.16688e-06 DD step 1604999 vol min/aver 0.385 load imb.: force 6.7% pme mesh/force 1.184 Step Time 1605000 3210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32158e+03 2.35060e+04 1.66714e+04 1.62505e+02 2.84503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39011e+04 -2.31900e+03 -1.48532e+05 5.89630e+02 -1.36655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49450e+04 -8.17105e+04 -2.90846e+04 3.02498e+02 -2.91210e+01 Constr. rmsd 3.22780e-06 DD step 1609999 vol min/aver 0.357 load imb.: force 5.9% pme mesh/force 1.214 Step Time 1610000 3220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43669e+03 2.42614e+04 1.67458e+04 1.58388e+02 2.83849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36315e+04 -2.68363e+03 -1.48099e+05 5.86850e+02 -1.35387e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46695e+04 -8.07172e+04 -2.86413e+04 3.00981e+02 -2.51702e+02 Constr. rmsd 3.08757e-06 DD step 1614999 vol min/aver 0.320 load imb.: force 5.1% pme mesh/force 1.220 Step Time 1615000 3230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34670e+03 2.39057e+04 1.67369e+04 1.81366e+02 2.78968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34246e+04 -2.62933e+03 -1.48584e+05 5.35793e+02 -1.36142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50036e+04 -8.11381e+04 -2.85323e+04 3.02820e+02 2.11526e+02 Constr. rmsd 3.21567e-06 DD step 1619999 vol min/aver 0.334 load imb.: force 8.4% pme mesh/force 1.220 Step Time 1620000 3240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41953e+03 2.41602e+04 1.68599e+04 1.65411e+02 2.89688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38441e+04 -2.57412e+03 -1.48180e+05 5.89481e+02 -1.35507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49409e+04 -8.05659e+04 -2.82266e+04 3.02475e+02 1.31807e+02 Constr. rmsd 3.16560e-06 DD step 1624999 vol min/aver 0.356 load imb.: force 6.1% pme mesh/force 1.192 Step Time 1625000 3250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46491e+03 2.36861e+04 1.65640e+04 1.45365e+02 2.68958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37610e+04 -3.20525e+03 -1.46918e+05 5.94635e+02 -1.35740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50137e+04 -8.07261e+04 -2.83263e+04 3.02876e+02 -9.15672e+02 Constr. rmsd 3.22477e-06 DD step 1629999 vol min/aver 0.416 load imb.: force 6.2% pme mesh/force 1.228 Step Time 1630000 3260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37091e+03 2.38017e+04 1.68554e+04 1.74389e+02 2.68010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35335e+04 -1.47302e+03 -1.49947e+05 5.50071e+02 -1.36521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47867e+04 -8.17346e+04 -2.80954e+04 3.01626e+02 7.77627e+01 Constr. rmsd 3.11351e-06 DD step 1634999 vol min/aver 0.350 load imb.: force 9.2% pme mesh/force 1.208 Step Time 1635000 3270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32855e+03 2.43582e+04 1.68724e+04 1.84770e+02 2.88162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38001e+04 -2.51583e+03 -1.47281e+05 5.90717e+02 -1.34381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57169e+04 -7.86637e+04 -2.80325e+04 3.06748e+02 1.01343e+02 Constr. rmsd 3.32084e-06 DD step 1639999 vol min/aver 0.319 load imb.: force 8.3% pme mesh/force 1.230 Step Time 1640000 3280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54431e+03 2.38832e+04 1.69885e+04 1.52444e+02 2.84037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37262e+04 -3.04685e+03 -1.47171e+05 5.98172e+02 -1.34937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50798e+04 -7.98572e+04 -2.78373e+04 3.03240e+02 -2.28375e+02 Constr. rmsd 3.22190e-06 DD step 1644999 vol min/aver 0.373 load imb.: force 8.2% pme mesh/force 1.197 Step Time 1645000 3290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34220e+03 2.38467e+04 1.70462e+04 1.32803e+02 2.85019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31323e+04 -2.63221e+03 -1.48673e+05 5.87328e+02 -1.35632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42419e+04 -8.13901e+04 -2.73731e+04 2.98627e+02 3.02624e+02 Constr. rmsd 3.11984e-06 DD step 1649999 vol min/aver 0.312 load imb.: force 7.7% pme mesh/force 1.184 Step Time 1650000 3300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47544e+03 2.36395e+04 1.69462e+04 1.45368e+02 2.80985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34753e+04 -2.36003e+03 -1.49005e+05 5.82363e+02 -1.36242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55931e+04 -8.06485e+04 -2.73035e+04 3.06065e+02 5.29341e+02 Constr. rmsd 3.37802e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1654999 vol min/aver 0.371! load imb.: force 6.9% pme mesh/force 1.228 Step Time 1655000 3310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34438e+03 2.36296e+04 1.69368e+04 1.73376e+02 2.90598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31410e+04 -1.91782e+03 -1.49628e+05 5.88499e+02 -1.36108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41293e+04 -8.19786e+04 -2.72435e+04 2.98007e+02 2.59559e+02 Constr. rmsd 3.16575e-06 DD step 1659999 vol min/aver 0.336 load imb.: force 6.5% pme mesh/force 1.187 Step Time 1660000 3320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38533e+03 2.41283e+04 1.70582e+04 1.94751e+02 2.79591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33730e+04 -2.26845e+03 -1.48780e+05 5.78733e+02 -1.35280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58213e+04 -7.94585e+04 -2.69572e+04 3.07322e+02 4.12120e+02 Constr. rmsd 3.30478e-06 DD step 1664999 vol min/aver 0.362 load imb.: force 9.3% pme mesh/force 1.193 Step Time 1665000 3330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27486e+03 2.38500e+04 1.66206e+04 1.65075e+02 2.81892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33085e+04 -2.55024e+03 -1.48903e+05 5.62468e+02 -1.36470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43670e+04 -8.21025e+04 -2.67292e+04 2.99315e+02 1.89678e+02 Constr. rmsd 3.08689e-06 DD step 1669999 vol min/aver 0.413 load imb.: force 6.7% pme mesh/force 1.214 Step Time 1670000 3340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32661e+03 2.39827e+04 1.68915e+04 1.66609e+02 2.94035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31916e+04 -2.93518e+03 -1.48078e+05 6.24859e+02 -1.35273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53650e+04 -7.99076e+04 -2.68332e+04 3.04810e+02 -1.73899e+02 Constr. rmsd 3.27259e-06 DD step 1674999 vol min/aver 0.340 load imb.: force 8.0% pme mesh/force 1.197 Step Time 1675000 3350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44591e+03 2.38379e+04 1.68846e+04 1.39924e+02 2.93767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33283e+04 -2.10933e+03 -1.49439e+05 5.61302e+02 -1.36069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50374e+04 -8.10318e+04 -2.64925e+04 3.03007e+02 2.61837e+02 Constr. rmsd 3.23818e-06 DD step 1679999 vol min/aver 0.344 load imb.: force 5.1% pme mesh/force 1.197 Step Time 1680000 3360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18650e+03 2.40452e+04 1.69931e+04 1.21508e+02 2.91056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32008e+04 -2.12983e+03 -1.49023e+05 6.06795e+02 -1.35490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48490e+04 -8.06407e+04 -2.64415e+04 3.01969e+02 1.78651e+02 Constr. rmsd 3.26772e-06 DD step 1684999 vol min/aver 0.344 load imb.: force 5.4% pme mesh/force 1.212 Step Time 1685000 3370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27607e+03 2.38360e+04 1.69047e+04 1.78968e+02 2.75792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41119e+04 -2.59421e+03 -1.48839e+05 5.72257e+02 -1.37019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48803e+04 -8.21392e+04 -2.60679e+04 3.02141e+02 -7.19271e+01 Constr. rmsd 3.27013e-06 DD step 1689999 vol min/aver 0.371 load imb.: force 5.5% pme mesh/force 1.205 Step Time 1690000 3380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34208e+03 2.40713e+04 1.67549e+04 1.93672e+02 2.88766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36727e+04 -2.82255e+03 -1.47927e+05 6.15447e+02 -1.35558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48133e+04 -8.07443e+04 -2.61800e+04 3.01773e+02 2.04518e+01 Constr. rmsd 3.07130e-06 DD step 1694999 vol min/aver 0.359 load imb.: force 7.3% pme mesh/force 1.265 Step Time 1695000 3390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42717e+03 2.37288e+04 1.67958e+04 1.45833e+02 2.79334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35450e+04 -1.80262e+03 -1.49805e+05 5.54577e+02 -1.36708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52027e+04 -8.15049e+04 -2.59776e+04 3.03916e+02 1.95337e+02 Constr. rmsd 3.12356e-06 DD step 1699999 vol min/aver 0.382 load imb.: force 6.4% pme mesh/force 1.208 Step Time 1700000 3400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21880e+03 2.37255e+04 1.67529e+04 1.36733e+02 2.75392e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33230e+04 -3.03370e+03 -1.47902e+05 5.86216e+02 -1.36084e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48876e+04 -8.11967e+04 -2.58176e+04 3.02182e+02 -7.48106e+02 Constr. rmsd 3.16582e-06 DD step 1704999 vol min/aver 0.342 load imb.: force 4.8% pme mesh/force 1.251 Step Time 1705000 3410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24155e+03 2.42084e+04 1.68746e+04 1.60348e+02 2.87322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32573e+04 -1.59499e+03 -1.49451e+05 5.65366e+02 -1.35380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56231e+04 -7.97572e+04 -2.54813e+04 3.06231e+02 7.96070e+02 Constr. rmsd 3.27171e-06 DD step 1709999 vol min/aver 0.351 load imb.: force 9.8% pme mesh/force 1.229 Step Time 1710000 3420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20535e+03 2.39329e+04 1.67901e+04 1.63503e+02 2.90631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31595e+04 -1.94706e+03 -1.49672e+05 5.53170e+02 -1.36227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52958e+04 -8.09312e+04 -2.55302e+04 3.04429e+02 2.86284e+02 Constr. rmsd 3.13068e-06 DD step 1714999 vol min/aver 0.335 load imb.: force 5.5% pme mesh/force 1.216 Step Time 1715000 3430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38344e+03 2.38647e+04 1.69211e+04 1.66728e+02 2.89851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32696e+04 -2.78529e+03 -1.48162e+05 5.67458e+02 -1.35415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47682e+04 -8.06467e+04 -2.53288e+04 3.01524e+02 -2.94874e+01 Constr. rmsd 3.20737e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1719999 vol min/aver 0.301! load imb.: force 7.4% pme mesh/force 1.248 Step Time 1720000 3440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43573e+03 2.35413e+04 1.69323e+04 1.98108e+02 2.94985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32304e+04 -2.79914e+03 -1.47849e+05 5.85900e+02 -1.35236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51590e+04 -8.00766e+04 -2.51007e+04 3.03676e+02 7.15348e+01 Constr. rmsd 3.30221e-06 DD step 1724999 vol min/aver 0.351 load imb.: force 11.2% pme mesh/force 1.173 Step Time 1725000 3450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35730e+03 2.41141e+04 1.68711e+04 1.58680e+02 2.78562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34332e+04 -2.27706e+03 -1.48651e+05 5.57152e+02 -1.35518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46229e+04 -8.08948e+04 -2.48382e+04 3.00724e+02 -1.67216e+01 Constr. rmsd 3.12425e-06 DD step 1729999 vol min/aver 0.345 load imb.: force 6.0% pme mesh/force 1.191 Step Time 1730000 3460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43434e+03 2.44409e+04 1.68329e+04 2.28428e+02 2.82785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34534e+04 -3.09163e+03 -1.47626e+05 5.66547e+02 -1.34840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51891e+04 -7.96512e+04 -2.46932e+04 3.03842e+02 -1.74343e+01 Constr. rmsd 3.21151e-06 DD step 1734999 vol min/aver 0.329 load imb.: force 8.6% pme mesh/force 1.308 Step Time 1735000 3470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38820e+03 2.41269e+04 1.66806e+04 1.31368e+02 2.83872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36308e+04 -2.79873e+03 -1.47600e+05 5.62817e+02 -1.35301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47991e+04 -8.05016e+04 -2.45778e+04 3.01694e+02 2.03151e+02 Constr. rmsd 3.30162e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1739999 vol min/aver 0.323! load imb.: force 8.9% pme mesh/force 1.280 Step Time 1740000 3480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15477e+03 2.39920e+04 1.68024e+04 1.92773e+02 2.81936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33135e+04 -2.24905e+03 -1.48899e+05 5.46380e+02 -1.35954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44845e+04 -8.14694e+04 -2.43804e+04 2.99962e+02 3.00614e+01 Constr. rmsd 3.23080e-06 DD step 1744999 vol min/aver 0.320 load imb.: force 5.8% pme mesh/force 1.258 Step Time 1745000 3490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52399e+03 2.40215e+04 1.67580e+04 1.62924e+02 2.80320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34123e+04 -2.15996e+03 -1.48940e+05 5.72796e+02 -1.35670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49620e+04 -8.07081e+04 -2.41305e+04 3.02591e+02 -2.82879e+02 Constr. rmsd 3.15044e-06 DD step 1749999 vol min/aver 0.375 load imb.: force 6.8% pme mesh/force 1.191 Step Time 1750000 3500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39565e+03 2.41687e+04 1.67545e+04 1.74918e+02 2.84891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36553e+04 -2.47633e+03 -1.48370e+05 5.38657e+02 -1.35620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48992e+04 -8.07210e+04 -2.40102e+04 3.02245e+02 -1.52101e+02 Constr. rmsd 3.20447e-06 DD step 1754999 vol min/aver 0.378 load imb.: force 6.5% pme mesh/force 1.228 Step Time 1755000 3510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40922e+03 2.37491e+04 1.69838e+04 1.76940e+02 2.82361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35001e+04 -2.77900e+03 -1.47929e+05 5.72831e+02 -1.35493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51676e+04 -8.03250e+04 -2.38410e+04 3.03723e+02 -1.60110e+02 Constr. rmsd 3.23051e-06 DD step 1759999 vol min/aver 0.412 load imb.: force 7.2% pme mesh/force 1.171 Step Time 1760000 3520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29924e+03 2.38658e+04 1.67428e+04 1.78040e+02 2.80888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35058e+04 -2.34826e+03 -1.48932e+05 5.50267e+02 -1.36341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49106e+04 -8.14300e+04 -2.38114e+04 3.02308e+02 1.10826e+02 Constr. rmsd 3.04375e-06 DD step 1764999 vol min/aver 0.319 load imb.: force 6.2% pme mesh/force 1.289 Step Time 1765000 3530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20512e+03 2.45768e+04 1.69351e+04 1.88817e+02 2.74688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36061e+04 -2.53644e+03 -1.48233e+05 5.29843e+02 -1.35193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54641e+04 -7.97293e+04 -2.35950e+04 3.05355e+02 9.69340e+01 Constr. rmsd 3.19149e-06 DD step 1769999 vol min/aver 0.385 load imb.: force 7.2% pme mesh/force 1.179 Step Time 1770000 3540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19171e+03 2.37859e+04 1.69112e+04 1.40181e+02 2.74770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33449e+04 -1.86194e+03 -1.49629e+05 5.84770e+02 -1.36474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51653e+04 -8.13088e+04 -2.35188e+04 3.03711e+02 3.56201e+02 Constr. rmsd 3.23662e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1774999 vol min/aver 0.373! load imb.: force 8.2% pme mesh/force 1.187 Step Time 1775000 3550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30223e+03 2.38339e+04 1.68508e+04 1.62987e+02 2.80797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35955e+04 -2.04212e+03 -1.49020e+05 5.61584e+02 -1.36139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45694e+04 -8.15692e+04 -2.31143e+04 3.00430e+02 3.35928e+02 Constr. rmsd 3.18384e-06 DD step 1779999 vol min/aver 0.358 load imb.: force 7.5% pme mesh/force 1.210 Step Time 1780000 3560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33717e+03 2.40479e+04 1.67891e+04 1.54744e+02 2.87040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32164e+04 -2.11037e+03 -1.49141e+05 5.44463e+02 -1.35724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45976e+04 -8.11262e+04 -2.28899e+04 3.00585e+02 5.88114e+01 Constr. rmsd 3.22645e-06 DD step 1784999 vol min/aver 0.396 load imb.: force 4.8% pme mesh/force 1.192 Step Time 1785000 3570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53033e+03 2.38792e+04 1.67311e+04 1.46537e+02 3.04834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34152e+04 -2.18593e+03 -1.48505e+05 6.05480e+02 -1.35166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51641e+04 -8.00014e+04 -2.29021e+04 3.03704e+02 4.14520e+02 Constr. rmsd 3.21656e-06 DD step 1789999 vol min/aver 0.428 load imb.: force 6.7% pme mesh/force 1.201 Step Time 1790000 3580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36552e+03 2.36472e+04 1.68866e+04 1.59410e+02 2.82481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30971e+04 -1.51649e+03 -1.50179e+05 5.51530e+02 -1.36358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46684e+04 -8.16896e+04 -2.29752e+04 3.00975e+02 -1.53127e+01 Constr. rmsd 3.14656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1794999 vol min/aver 0.420! load imb.: force 4.8% pme mesh/force 1.172 Step Time 1795000 3590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38259e+03 2.40432e+04 1.68902e+04 1.58262e+02 2.75493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35575e+04 -2.17330e+03 -1.48434e+05 5.56246e+02 -1.35380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50889e+04 -8.02908e+04 -2.26419e+04 3.03290e+02 -2.51933e+01 Constr. rmsd 3.26460e-06 DD step 1799999 vol min/aver 0.424 load imb.: force 7.1% pme mesh/force 1.217 Step Time 1800000 3600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32776e+03 2.40462e+04 1.66366e+04 1.74295e+02 2.81336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29415e+04 -2.48644e+03 -1.48934e+05 5.53219e+02 -1.35811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44812e+04 -8.13294e+04 -2.26770e+04 2.99945e+02 -4.36173e+02 Constr. rmsd 3.04125e-06 DD step 1804999 vol min/aver 0.396 load imb.: force 8.9% pme mesh/force 1.222 Step Time 1805000 3610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48101e+03 2.39918e+04 1.69159e+04 1.71078e+02 2.87226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35309e+04 -2.20566e+03 -1.48572e+05 5.71859e+02 -1.35305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51816e+04 -8.01230e+04 -2.23306e+04 3.03800e+02 6.76097e+01 Constr. rmsd 3.20317e-06 DD step 1809999 vol min/aver 0.351 load imb.: force 7.2% pme mesh/force 1.225 Step Time 1810000 3620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33581e+03 2.39946e+04 1.68582e+04 1.85377e+02 2.89899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31253e+04 -2.41620e+03 -1.49207e+05 5.97184e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48491e+04 -8.10295e+04 -2.20419e+04 3.01969e+02 2.41889e+02 Constr. rmsd 3.35901e-06 DD step 1814999 vol min/aver 0.381 load imb.: force 6.6% pme mesh/force 1.157 Step Time 1815000 3630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31541e+03 2.39614e+04 1.68739e+04 1.75187e+02 2.84975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36529e+04 -1.67256e+03 -1.49614e+05 6.03131e+02 -1.36161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47439e+04 -8.14170e+04 -2.18720e+04 3.01391e+02 5.75052e+02 Constr. rmsd 3.11439e-06 DD step 1819999 vol min/aver 0.362 load imb.: force 6.8% pme mesh/force 1.209 Step Time 1820000 3640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43233e+03 2.40370e+04 1.66999e+04 1.70063e+02 2.88367e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35961e+04 -2.68574e+03 -1.47905e+05 5.71292e+02 -1.35393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53442e+04 -8.00486e+04 -2.19629e+04 3.04696e+02 -3.31801e+02 Constr. rmsd 3.23187e-06 DD step 1824999 vol min/aver 0.399 load imb.: force 6.0% pme mesh/force 1.185 Step Time 1825000 3650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29628e+03 2.41390e+04 1.69504e+04 2.01319e+02 2.80222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35525e+04 -2.51217e+03 -1.48407e+05 5.83617e+02 -1.35499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49853e+04 -8.05138e+04 -2.17771e+04 3.02719e+02 -1.61443e+02 Constr. rmsd 3.23318e-06 DD step 1829999 vol min/aver 0.431 load imb.: force 11.3% pme mesh/force 1.405 Step Time 1830000 3660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36323e+03 2.37818e+04 1.68882e+04 1.67826e+02 2.86660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30086e+04 -1.98665e+03 -1.49536e+05 5.62105e+02 -1.35901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45656e+04 -8.13358e+04 -2.16072e+04 3.00409e+02 1.90526e+02 Constr. rmsd 3.10943e-06 DD step 1834999 vol min/aver 0.377 load imb.: force 5.2% pme mesh/force 1.195 Step Time 1835000 3670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31418e+03 2.40260e+04 1.68176e+04 1.91634e+02 2.84640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32323e+04 -2.13665e+03 -1.48540e+05 6.15600e+02 -1.35097e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53118e+04 -7.97855e+04 -2.14238e+04 3.04517e+02 6.22135e+02 Constr. rmsd 3.29529e-06 DD step 1839999 vol min/aver 0.343 load imb.: force 4.5% pme mesh/force 1.226 Step Time 1840000 3680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53385e+03 2.44676e+04 1.66493e+04 1.64165e+02 2.72938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35619e+04 -1.93311e+03 -1.48489e+05 5.76295e+02 -1.34864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61327e+04 -7.87310e+04 -2.11251e+04 3.09036e+02 5.55978e+02 Constr. rmsd 3.31659e-06 DD step 1844999 vol min/aver 0.351 load imb.: force 6.0% pme mesh/force 1.222 Step Time 1845000 3690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21513e+03 2.37159e+04 1.70535e+04 1.20457e+02 2.89852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32039e+04 -2.37261e+03 -1.49074e+05 5.28428e+02 -1.36119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55526e+04 -8.05661e+04 -2.09749e+04 3.05843e+02 6.04871e+02 Constr. rmsd 3.30532e-06 DD step 1849999 vol min/aver 0.310 load imb.: force 6.3% pme mesh/force 1.217 Step Time 1850000 3700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40075e+03 2.44145e+04 1.70508e+04 1.94099e+02 2.92577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32866e+04 -2.34653e+03 -1.48752e+05 5.65439e+02 -1.34834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53542e+04 -7.94793e+04 -2.09619e+04 3.04750e+02 1.77593e+02 Constr. rmsd 3.29298e-06 DD step 1854999 vol min/aver 0.342 load imb.: force 6.3% pme mesh/force 1.218 Step Time 1855000 3710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29015e+03 2.43222e+04 1.69985e+04 1.24497e+02 2.77316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32530e+04 -2.86441e+03 -1.47711e+05 5.40023e+02 -1.34780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54229e+04 -7.93568e+04 -2.08162e+04 3.05129e+02 1.48919e+02 Constr. rmsd 3.20487e-06 DD step 1859999 vol min/aver 0.364 load imb.: force 7.3% pme mesh/force 1.187 Step Time 1860000 3720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43828e+03 2.40803e+04 1.70203e+04 2.42303e+02 2.85494e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31011e+04 -2.81817e+03 -1.48039e+05 5.92687e+02 -1.34730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43731e+04 -8.03568e+04 -2.06194e+04 2.99349e+02 -2.62459e+02 Constr. rmsd 3.20309e-06 DD step 1864999 vol min/aver 0.371 load imb.: force 7.9% pme mesh/force 1.226 Step Time 1865000 3730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29812e+03 2.42134e+04 1.70435e+04 1.73846e+02 2.87580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33926e+04 -2.50596e+03 -1.47801e+05 5.90049e+02 -1.34505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56689e+04 -7.88358e+04 -2.05369e+04 3.06483e+02 2.93136e+01 Constr. rmsd 3.27349e-06 DD step 1869999 vol min/aver 0.344 load imb.: force 6.7% pme mesh/force 1.192 Step Time 1870000 3740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39692e+03 2.39061e+04 1.70237e+04 1.71473e+02 2.91234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34412e+04 -2.20770e+03 -1.49114e+05 5.43656e+02 -1.35809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46413e+04 -8.11678e+04 -2.01925e+04 3.00826e+02 1.95678e+02 Constr. rmsd 3.14793e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1874999 vol min/aver 0.322! load imb.: force 6.8% pme mesh/force 1.150 Step Time 1875000 3750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35967e+03 2.37256e+04 1.67529e+04 1.78633e+02 2.83162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34405e+04 -2.64180e+03 -1.48314e+05 5.88914e+02 -1.35958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52944e+04 -8.06640e+04 -2.01776e+04 3.04421e+02 2.56699e+02 Constr. rmsd 3.13178e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1879999 vol min/aver 0.301! load imb.: force 6.6% pme mesh/force 1.197 Step Time 1880000 3760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36218e+03 2.43591e+04 1.67451e+04 1.84900e+02 2.78875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33006e+04 -2.68570e+03 -1.48466e+05 5.65207e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49938e+04 -8.04532e+04 -1.96861e+04 3.02766e+02 4.26401e+02 Constr. rmsd 3.11948e-06 DD step 1884999 vol min/aver 0.312 load imb.: force 9.4% pme mesh/force 1.183 Step Time 1885000 3770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32980e+03 2.37112e+04 1.67757e+04 1.78810e+02 2.78109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31882e+04 -2.79425e+03 -1.48197e+05 5.90826e+02 -1.35812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44318e+04 -8.13804e+04 -1.95875e+04 2.99672e+02 -8.35973e+00 Constr. rmsd 3.16364e-06 DD step 1889999 vol min/aver 0.316 load imb.: force 8.4% pme mesh/force 1.218 Step Time 1890000 3780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50877e+03 2.39462e+04 1.67127e+04 1.68555e+02 2.78926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36601e+04 -2.86965e+03 -1.47112e+05 5.88882e+02 -1.34927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53052e+04 -7.96223e+04 -1.96824e+04 3.04481e+02 -2.29930e+02 Constr. rmsd 3.21832e-06 DD step 1894999 vol min/aver 0.311 load imb.: force 4.9% pme mesh/force 1.218 Step Time 1895000 3790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29924e+03 2.36739e+04 1.68050e+04 1.49959e+02 2.78424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32252e+04 -1.36653e+03 -1.49831e+05 5.44885e+02 -1.36166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45767e+04 -8.15888e+04 -1.96125e+04 3.00470e+02 3.32315e+02 Constr. rmsd 2.96230e-06 DD step 1899999 vol min/aver 0.359 load imb.: force 8.8% pme mesh/force 1.213 Step Time 1900000 3800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54040e+03 2.43078e+04 1.69908e+04 1.65005e+02 2.80986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32364e+04 -1.55345e+03 -1.48918e+05 5.65336e+02 -1.34329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53615e+04 -7.89674e+04 -1.94526e+04 3.04791e+02 -3.19066e+02 Constr. rmsd 3.30555e-06 DD step 1904999 vol min/aver 0.386 load imb.: force 6.6% pme mesh/force 1.225 Step Time 1905000 3810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32907e+03 2.40765e+04 1.68854e+04 1.73220e+02 2.74831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35160e+04 -2.73266e+03 -1.48326e+05 5.96801e+02 -1.35765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52459e+04 -8.05192e+04 -1.92887e+04 3.04154e+02 -3.15463e+02 Constr. rmsd 3.08294e-06 DD step 1909999 vol min/aver 0.316 load imb.: force 13.3% pme mesh/force 1.193 Step Time 1910000 3820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29004e+03 2.40489e+04 1.67660e+04 1.74771e+02 2.82050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30846e+04 -2.39421e+03 -1.48792e+05 6.20477e+02 -1.35550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46205e+04 -8.09292e+04 -1.90744e+04 3.00711e+02 -2.01016e+02 Constr. rmsd 3.20724e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 1914999 vol min/aver 0.308! load imb.: force 20.3% pme mesh/force 1.111 Step Time 1915000 3830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46451e+03 2.43708e+04 1.68319e+04 1.50125e+02 2.87542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32260e+04 -2.60991e+03 -1.48236e+05 5.71371e+02 -1.34808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49724e+04 -7.98358e+04 -1.89312e+04 3.02648e+02 -1.42290e+02 Constr. rmsd 3.19456e-06 DD step 1919999 vol min/aver 0.313 load imb.: force 5.5% pme mesh/force 1.256 Step Time 1920000 3840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46429e+03 2.41271e+04 1.71350e+04 1.55047e+02 2.84987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30195e+04 -1.55179e+03 -1.49065e+05 6.11664e+02 -1.34293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55679e+04 -7.87252e+04 -1.89119e+04 3.05927e+02 1.63609e+02 Constr. rmsd 3.14920e-06 DD step 1924999 vol min/aver 0.343 load imb.: force 6.3% pme mesh/force 1.238 Step Time 1925000 3850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34785e+03 2.36201e+04 1.68398e+04 1.70391e+02 2.89279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30969e+04 -1.87440e+03 -1.49570e+05 5.91892e+02 -1.36078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51438e+04 -8.09342e+04 -1.86883e+04 3.03592e+02 3.36439e+02 Constr. rmsd 3.13496e-06 DD step 1929999 vol min/aver 0.334 load imb.: force 11.1% pme mesh/force 1.282 Step Time 1930000 3860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38561e+03 2.42323e+04 1.67121e+04 1.77451e+02 2.80349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30922e+04 -2.47410e+03 -1.48849e+05 5.35063e+02 -1.35569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51929e+04 -8.03762e+04 -1.86396e+04 3.03863e+02 -1.94524e+02 Constr. rmsd 3.32279e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1934999 vol min/aver 0.299! load imb.: force 7.6% pme mesh/force 1.212 Step Time 1935000 3870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38186e+03 2.40309e+04 1.66322e+04 1.64667e+02 2.78586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32868e+04 -2.80468e+03 -1.48290e+05 5.97644e+02 -1.35788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48940e+04 -8.08939e+04 -1.85095e+04 3.02217e+02 -3.34476e+02 Constr. rmsd 3.35603e-06 DD step 1939999 vol min/aver 0.314 load imb.: force 6.2% pme mesh/force 1.308 Step Time 1940000 3880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28468e+03 2.39397e+04 1.66780e+04 1.71632e+02 2.74536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30843e+04 -1.71982e+03 -1.49167e+05 5.81672e+02 -1.35570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56420e+04 -7.99284e+04 -1.83033e+04 3.06335e+02 -1.78014e+02 Constr. rmsd 3.28764e-06 DD step 1944999 vol min/aver 0.319 load imb.: force 5.2% pme mesh/force 1.190 Step Time 1945000 3890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26938e+03 2.38731e+04 1.69461e+04 1.58348e+02 2.88005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36818e+04 -2.31723e+03 -1.48314e+05 5.90577e+02 -1.35595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -7.99607e+04 -1.80118e+04 3.06292e+02 1.76842e+01 Constr. rmsd 3.18169e-06 DD step 1949999 vol min/aver 0.300 load imb.: force 6.3% pme mesh/force 1.175 Step Time 1950000 3900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37624e+03 2.40875e+04 1.67880e+04 1.56163e+02 2.75368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34476e+04 -2.04574e+03 -1.48545e+05 5.72559e+02 -1.35304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57428e+04 -7.95612e+04 -1.79924e+04 3.06890e+02 2.12280e+02 Constr. rmsd 3.18847e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1954999 vol min/aver 0.299! load imb.: force 8.7% pme mesh/force 1.148 Step Time 1955000 3910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45547e+03 2.40862e+04 1.68729e+04 1.41276e+02 2.77159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33875e+04 -2.59164e+03 -1.47904e+05 5.51278e+02 -1.35004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40086e+04 -8.09956e+04 -1.77678e+04 2.97342e+02 -4.41477e+02 Constr. rmsd 3.13535e-06 DD step 1959999 vol min/aver 0.340 load imb.: force 10.5% pme mesh/force 1.157 Step Time 1960000 3920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33487e+03 2.39287e+04 1.70287e+04 1.64183e+02 2.77595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37377e+04 -3.14347e+03 -1.47091e+05 5.78442e+02 -1.35161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53085e+04 -7.98527e+04 -1.77952e+04 3.04499e+02 -7.30703e+02 Constr. rmsd 3.15755e-06 DD step 1964999 vol min/aver 0.333 load imb.: force 11.4% pme mesh/force 1.252 Step Time 1965000 3930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26775e+03 2.42225e+04 1.68558e+04 1.80849e+02 2.82515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37483e+04 -2.04490e+03 -1.48546e+05 5.59291e+02 -1.35428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52054e+04 -8.02228e+04 -1.75536e+04 3.03931e+02 1.48772e+01 Constr. rmsd 3.15169e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1969999 vol min/aver 0.299! load imb.: force 6.6% pme mesh/force 1.194 Step Time 1970000 3940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25247e+03 2.38085e+04 1.70479e+04 1.56021e+02 2.78671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37311e+04 -2.03382e+03 -1.49242e+05 5.77569e+02 -1.36378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42196e+04 -8.21583e+04 -1.72178e+04 2.98504e+02 7.13537e+00 Constr. rmsd 3.11839e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1974999 vol min/aver 0.296! load imb.: force 9.6% pme mesh/force 1.179 Step Time 1975000 3950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45187e+03 2.36053e+04 1.67946e+04 1.68596e+02 2.81386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38762e+04 -2.50609e+03 -1.48342e+05 5.56591e+02 -1.36333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49367e+04 -8.13964e+04 -1.72197e+04 3.02452e+02 1.82082e+02 Constr. rmsd 3.19402e-06 DD step 1979999 vol min/aver 0.324 load imb.: force 10.8% pme mesh/force 1.188 Step Time 1980000 3960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37587e+03 2.38186e+04 1.71189e+04 1.51315e+02 2.78312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36607e+04 -1.72201e+03 -1.49131e+05 5.85593e+02 -1.35680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49879e+04 -8.06923e+04 -1.69567e+04 3.02734e+02 9.34901e+01 Constr. rmsd 3.13684e-06 DD step 1984999 vol min/aver 0.306 load imb.: force 6.4% pme mesh/force 1.213 Step Time 1985000 3970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51821e+03 2.36061e+04 1.71085e+04 1.83562e+02 2.85694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36891e+04 -1.41913e+03 -1.49468e+05 5.91405e+02 -1.35712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46120e+04 -8.10999e+04 -1.66905e+04 3.00665e+02 3.90634e+02 Constr. rmsd 3.18065e-06 DD step 1989999 vol min/aver 0.359 load imb.: force 8.6% pme mesh/force 1.325 Step Time 1990000 3980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30059e+03 2.37649e+04 1.69085e+04 1.76340e+02 2.79898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38254e+04 -2.29723e+03 -1.48313e+05 5.71711e+02 -1.35914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49936e+04 -8.09206e+04 -1.67105e+04 3.02766e+02 9.76059e-01 Constr. rmsd 3.20326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1994999 vol min/aver 0.318! load imb.: force 6.7% pme mesh/force 1.223 Step Time 1995000 3990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45252e+03 2.35752e+04 1.70676e+04 1.58096e+02 2.82477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33917e+04 -2.62606e+03 -1.47723e+05 5.81178e+02 -1.35081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52261e+04 -7.98548e+04 -1.65379e+04 3.04045e+02 -2.98363e+02 Constr. rmsd 3.38484e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 1999999 vol min/aver 0.347! load imb.: force 6.3% pme mesh/force 1.227 Step Time 2000000 4000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46468e+03 2.42906e+04 1.67345e+04 1.56880e+02 2.76529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33256e+04 -2.75590e+03 -1.47748e+05 6.12925e+02 -1.34805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51433e+04 -7.96612e+04 -1.63982e+04 3.03589e+02 -3.01172e+02 Constr. rmsd 3.21639e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2004999 vol min/aver 0.323! load imb.: force 5.3% pme mesh/force 1.215 Step Time 2005000 4010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48685e+03 2.38205e+04 1.67949e+04 1.90624e+02 2.84761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32863e+04 -2.25295e+03 -1.48515e+05 5.89194e+02 -1.35325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53745e+04 -7.99503e+04 -1.61830e+04 3.04862e+02 3.57145e+02 Constr. rmsd 3.21341e-06 DD step 2009999 vol min/aver 0.325 load imb.: force 6.1% pme mesh/force 1.174 Step Time 2010000 4020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37933e+03 2.40690e+04 1.67260e+04 1.14434e+02 2.96140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30417e+04 -2.02489e+03 -1.48902e+05 5.96096e+02 -1.35123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45131e+04 -8.06095e+04 -1.58846e+04 3.00120e+02 2.16363e+02 Constr. rmsd 3.17220e-06 DD step 2014999 vol min/aver 0.328 load imb.: force 4.2% pme mesh/force 1.196 Step Time 2015000 4030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32281e+03 2.40997e+04 1.69009e+04 1.78282e+02 2.85254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30649e+04 -2.94034e+03 -1.48267e+05 5.52943e+02 -1.35365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48582e+04 -8.05065e+04 -1.59506e+04 3.02020e+02 -3.84513e+02 Constr. rmsd 3.14163e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2019999 vol min/aver 0.310! load imb.: force 4.7% pme mesh/force 1.220 Step Time 2020000 4040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30888e+03 2.38451e+04 1.68410e+04 2.01583e+02 2.76474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28627e+04 -2.19824e+03 -1.49779e+05 6.22383e+02 -1.36256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51297e+04 -8.11262e+04 -1.57846e+04 3.03514e+02 -3.79413e+02 Constr. rmsd 3.15481e-06 DD step 2024999 vol min/aver 0.316 load imb.: force 6.9% pme mesh/force 1.200 Step Time 2025000 4050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20351e+03 2.42041e+04 1.67815e+04 1.45013e+02 2.78037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31879e+04 -3.02841e+03 -1.47420e+05 5.91972e+02 -1.34930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49343e+04 -7.99953e+04 -1.58270e+04 3.02439e+02 -2.75001e+02 Constr. rmsd 3.20386e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2029999 vol min/aver 0.288! load imb.: force 9.0% pme mesh/force 1.223 Step Time 2030000 4060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30008e+03 2.35229e+04 1.70046e+04 1.41200e+02 2.88109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32023e+04 -1.89933e+03 -1.48802e+05 5.92910e+02 -1.35461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44092e+04 -8.10518e+04 -1.56425e+04 2.99548e+02 2.27585e+02 Constr. rmsd 3.22631e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2034999 vol min/aver 0.331! load imb.: force 6.9% pme mesh/force 1.256 Step Time 2035000 4070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40229e+03 2.38683e+04 1.67423e+04 1.80501e+02 2.85890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34664e+04 -2.03007e+03 -1.48042e+05 5.75354e+02 -1.34911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55636e+04 -7.93477e+04 -1.56407e+04 3.05904e+02 -6.96045e+01 Constr. rmsd 3.20543e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2039999 vol min/aver 0.310! load imb.: force 6.1% pme mesh/force 1.229 Step Time 2040000 4080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41469e+03 2.35319e+04 1.70147e+04 1.56635e+02 2.82468e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36054e+04 -1.92073e+03 -1.49068e+05 5.69290e+02 -1.36083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49652e+04 -8.11173e+04 -1.53450e+04 3.02609e+02 -2.19142e+02 Constr. rmsd 3.07509e-06 DD step 2044999 vol min/aver 0.330 load imb.: force 5.7% pme mesh/force 1.209 Step Time 2045000 4090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38019e+03 2.40686e+04 1.68899e+04 1.74628e+02 2.78269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34555e+04 -2.61185e+03 -1.48149e+05 5.65223e+02 -1.35355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47189e+04 -8.06362e+04 -1.51825e+04 3.01253e+02 2.44108e+02 Constr. rmsd 3.09692e-06 DD step 2049999 vol min/aver 0.316 load imb.: force 6.9% pme mesh/force 1.153 Step Time 2050000 4100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45955e+03 2.39092e+04 1.69093e+04 1.62126e+02 2.88657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31100e+04 -2.45021e+03 -1.48447e+05 5.69455e+02 -1.35111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52227e+04 -7.98885e+04 -1.50798e+04 3.04026e+02 -2.99675e+02 Constr. rmsd 3.22080e-06 DD step 2054999 vol min/aver 0.325 load imb.: force 5.1% pme mesh/force 1.200 Step Time 2055000 4110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30537e+03 2.38656e+04 1.70806e+04 1.50818e+02 2.78495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34243e+04 -2.00801e+03 -1.49548e+05 5.74481e+02 -1.36219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47033e+04 -8.15157e+04 -1.46132e+04 3.01167e+02 -3.11660e+02 Constr. rmsd 3.30920e-06 DD step 2059999 vol min/aver 0.319 load imb.: force 6.4% pme mesh/force 1.256 Step Time 2060000 4120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49378e+03 2.38406e+04 1.69603e+04 1.49275e+02 2.91870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32853e+04 -2.02257e+03 -1.48908e+05 5.70011e+02 -1.35283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50127e+04 -8.02700e+04 -1.43766e+04 3.02870e+02 5.28885e+02 Constr. rmsd 3.21176e-06 DD step 2064999 vol min/aver 0.343 load imb.: force 8.3% pme mesh/force 1.228 Step Time 2065000 4130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33053e+03 2.38737e+04 1.69911e+04 1.36960e+02 2.88302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32774e+04 -2.26748e+03 -1.48949e+05 5.87788e+02 -1.35690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49049e+04 -8.07854e+04 -1.42094e+04 3.02277e+02 -2.81585e+02 Constr. rmsd 3.23309e-06 DD step 2069999 vol min/aver 0.321 load imb.: force 5.7% pme mesh/force 1.213 Step Time 2070000 4140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26865e+03 2.39370e+04 1.69884e+04 1.53643e+02 2.87425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32478e+04 -2.79567e+03 -1.48279e+05 5.58130e+02 -1.35542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54747e+04 -8.00677e+04 -1.40549e+04 3.05414e+02 4.63632e+02 Constr. rmsd 3.43025e-06 DD step 2074999 vol min/aver 0.325 load imb.: force 4.3% pme mesh/force 1.260 Step Time 2075000 4150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22720e+03 2.41039e+04 1.67396e+04 1.61287e+02 2.72526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34648e+04 -2.92418e+03 -1.48389e+05 5.89382e+02 -1.36231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48755e+04 -8.13557e+04 -1.40828e+04 3.02115e+02 -3.36556e+02 Constr. rmsd 3.09425e-06 DD step 2079999 vol min/aver 0.316 load imb.: force 5.3% pme mesh/force 1.339 Step Time 2080000 4160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37183e+03 2.39871e+04 1.68001e+04 1.60974e+02 2.84368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33499e+04 -1.69792e+03 -1.50091e+05 5.47050e+02 -1.36428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47853e+04 -8.16428e+04 -1.38212e+04 3.01619e+02 -1.25037e+02 Constr. rmsd 3.06686e-06 DD step 2084999 vol min/aver 0.364 load imb.: force 5.5% pme mesh/force 1.183 Step Time 2085000 4170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52599e+03 2.38664e+04 1.68588e+04 1.78682e+02 2.87033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33072e+04 -2.19697e+03 -1.48977e+05 5.76138e+02 -1.35605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42011e+04 -8.14039e+04 -1.37179e+04 2.98402e+02 -1.95172e+02 Constr. rmsd 3.20735e-06 DD step 2089999 vol min/aver 0.324 load imb.: force 13.1% pme mesh/force 1.214 Step Time 2090000 4180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20455e+03 2.42935e+04 1.70095e+04 1.75390e+02 2.86879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36072e+04 -1.76849e+03 -1.48611e+05 5.52475e+02 -1.34883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52817e+04 -7.96013e+04 -1.35926e+04 3.04351e+02 5.14234e+02 Constr. rmsd 3.17085e-06 DD step 2094999 vol min/aver 0.343 load imb.: force 5.1% pme mesh/force 1.240 Step Time 2095000 4190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39027e+03 2.38175e+04 1.69910e+04 1.68448e+02 2.76780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40615e+04 -2.22346e+03 -1.47516e+05 5.83829e+02 -1.35082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50935e+04 -7.99888e+04 -1.36068e+04 3.03315e+02 2.24961e+02 Constr. rmsd 3.24354e-06 DD step 2099999 vol min/aver 0.315 load imb.: force 7.8% pme mesh/force 1.180 Step Time 2100000 4200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38713e+03 2.39717e+04 1.69521e+04 1.61631e+02 2.88774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38970e+04 -2.53348e+03 -1.48128e+05 5.92450e+02 -1.35606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47794e+04 -8.08266e+04 -1.35070e+04 3.01586e+02 -2.13904e+02 Constr. rmsd 3.27367e-06 DD step 2104999 vol min/aver 0.313 load imb.: force 6.1% pme mesh/force 1.220 Step Time 2105000 4210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27242e+03 2.40408e+04 1.69588e+04 1.73173e+02 2.84086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35549e+04 -2.92580e+03 -1.48044e+05 5.56394e+02 -1.35683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52774e+04 -8.04051e+04 -1.30417e+04 3.04328e+02 2.72977e+01 Constr. rmsd 3.17734e-06 DD step 2109999 vol min/aver 0.319 load imb.: force 5.3% pme mesh/force 1.177 Step Time 2110000 4220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54804e+03 2.39654e+04 1.68744e+04 1.65978e+02 2.79736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35996e+04 -2.19966e+03 -1.49223e+05 5.64992e+02 -1.36106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51752e+04 -8.09310e+04 -1.27434e+04 3.03765e+02 1.48458e+02 Constr. rmsd 2.92476e-06 DD step 2114999 vol min/aver 0.332 load imb.: force 4.9% pme mesh/force 1.200 Step Time 2115000 4230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45178e+03 2.39626e+04 1.67285e+04 1.52479e+02 2.89331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31942e+04 -2.35081e+03 -1.49055e+05 5.71773e+02 -1.35840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51333e+04 -8.07065e+04 -1.26113e+04 3.03534e+02 1.99736e+02 Constr. rmsd 3.10758e-06 DD step 2119999 vol min/aver 0.393 load imb.: force 6.5% pme mesh/force 1.403 Step Time 2120000 4240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47731e+03 2.33998e+04 1.68235e+04 1.84080e+02 2.82439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32743e+04 -1.88623e+03 -1.49716e+05 6.22350e+02 -1.36545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44524e+04 -8.20928e+04 -1.23144e+04 2.99786e+02 4.44091e+02 Constr. rmsd 3.13432e-06 DD step 2124999 vol min/aver 0.366 load imb.: force 6.0% pme mesh/force 1.227 Step Time 2125000 4250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47741e+03 2.38307e+04 1.68051e+04 1.70289e+02 2.90242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30766e+04 -2.66858e+03 -1.49235e+05 5.71559e+02 -1.36222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49612e+04 -8.12611e+04 -1.22303e+04 3.02587e+02 -1.24113e+02 Constr. rmsd 3.07054e-06 DD step 2129999 vol min/aver 0.365 load imb.: force 6.0% pme mesh/force 1.257 Step Time 2130000 4260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41767e+03 2.42067e+04 1.70208e+04 2.16227e+02 2.76055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32183e+04 -2.40246e+03 -1.48395e+05 6.33551e+02 -1.34760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51469e+04 -7.96134e+04 -1.20327e+04 3.03609e+02 1.86347e+02 Constr. rmsd 3.19746e-06 DD step 2134999 vol min/aver 0.342 load imb.: force 7.0% pme mesh/force 1.227 Step Time 2135000 4270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38677e+03 2.40164e+04 1.70184e+04 1.54104e+02 2.96266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31993e+04 -1.77141e+03 -1.49579e+05 5.92969e+02 -1.35419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52243e+04 -8.01946e+04 -1.18495e+04 3.04036e+02 5.74178e+02 Constr. rmsd 3.03910e-06 DD step 2139999 vol min/aver 0.331 load imb.: force 5.6% pme mesh/force 1.231 Step Time 2140000 4280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29303e+03 2.39673e+04 1.69403e+04 1.91738e+02 2.86288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31484e+04 -2.70273e+03 -1.48860e+05 5.33636e+02 -1.35922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51347e+04 -8.07873e+04 -1.19270e+04 3.03542e+02 -3.22922e+02 Constr. rmsd 3.30355e-06 DD step 2144999 vol min/aver 0.333 load imb.: force 6.3% pme mesh/force 1.188 Step Time 2145000 4290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32471e+03 2.37053e+04 1.68248e+04 1.55689e+02 2.82941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33862e+04 -1.99327e+03 -1.49242e+05 5.80912e+02 -1.36201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41289e+04 -8.20717e+04 -1.18633e+04 2.98005e+02 -1.55283e+02 Constr. rmsd 2.89000e-06 DD step 2149999 vol min/aver 0.325 load imb.: force 7.7% pme mesh/force 1.218 Step Time 2150000 4300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48250e+03 2.38329e+04 1.69585e+04 1.56779e+02 2.85605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32908e+04 -2.37542e+03 -1.49181e+05 5.58800e+02 -1.36001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51357e+04 -8.08658e+04 -1.15069e+04 3.03547e+02 -2.83956e+02 Constr. rmsd 3.23841e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2154999 vol min/aver 0.311! load imb.: force 4.7% pme mesh/force 1.196 Step Time 2155000 4310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44161e+03 2.38194e+04 1.68220e+04 1.80968e+02 2.79499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29087e+04 -2.38871e+03 -1.48835e+05 5.69378e+02 -1.35504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47610e+04 -8.07428e+04 -1.14289e+04 3.01485e+02 -6.04833e+02 Constr. rmsd 3.07033e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2159999 vol min/aver 0.302! load imb.: force 7.8% pme mesh/force 1.186 Step Time 2160000 4320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39804e+03 2.43090e+04 1.67884e+04 1.59926e+02 2.82837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30591e+04 -2.20515e+03 -1.48568e+05 5.81842e+02 -1.34766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45454e+04 -8.02210e+04 -1.14405e+04 3.00298e+02 -2.36666e+01 Constr. rmsd 3.08248e-06 DD step 2164999 vol min/aver 0.316 load imb.: force 7.8% pme mesh/force 1.426 Step Time 2165000 4330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33872e+03 2.43026e+04 1.69432e+04 1.56150e+02 2.87801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30706e+04 -2.02378e+03 -1.48912e+05 5.90300e+02 -1.34798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51575e+04 -7.96401e+04 -1.13118e+04 3.03668e+02 2.76220e+02 Constr. rmsd 3.28793e-06 DD step 2169999 vol min/aver 0.313 load imb.: force 32.5% pme mesh/force 1.029 Step Time 2170000 4340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39635e+03 2.41997e+04 1.67839e+04 1.76203e+02 2.80680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.27302e+04 -2.07588e+03 -1.48783e+05 5.69045e+02 -1.34657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50946e+04 -7.95621e+04 -1.10971e+04 3.03321e+02 -1.59283e+02 Constr. rmsd 3.18589e-06 DD step 2174999 vol min/aver 0.306 load imb.: force 5.7% pme mesh/force 1.224 Step Time 2175000 4350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33962e+03 2.40126e+04 1.68670e+04 1.51438e+02 2.80880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35798e+04 -2.21065e+03 -1.47680e+05 5.93064e+02 -1.34698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50766e+04 -7.96216e+04 -1.11125e+04 3.03222e+02 -2.27243e+02 Constr. rmsd 3.21184e-06 DD step 2179999 vol min/aver 0.327 load imb.: force 11.0% pme mesh/force 1.198 Step Time 2180000 4360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57283e+03 2.42953e+04 1.67002e+04 1.78411e+02 2.74540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33979e+04 -1.97998e+03 -1.48992e+05 5.54658e+02 -1.35323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55870e+04 -7.97360e+04 -1.07010e+04 3.06032e+02 -3.30921e+02 Constr. rmsd 3.22011e-06 DD step 2184999 vol min/aver 0.335 load imb.: force 6.6% pme mesh/force 1.185 Step Time 2185000 4370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41623e+03 2.38716e+04 1.68122e+04 1.75252e+02 2.86577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32249e+04 -1.79894e+03 -1.49256e+05 6.13517e+02 -1.35525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60159e+04 -7.95094e+04 -1.05754e+04 3.08393e+02 1.32905e+02 Constr. rmsd 3.25952e-06 DD step 2189999 vol min/aver 0.314 load imb.: force 7.3% pme mesh/force 1.219 Step Time 2190000 4380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44570e+03 2.40322e+04 1.66872e+04 1.67132e+02 2.88898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32065e+04 -2.79574e+03 -1.48136e+05 5.77747e+02 -1.35339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48929e+04 -8.04460e+04 -1.03647e+04 3.02211e+02 -2.87509e+02 Constr. rmsd 3.03400e-06 DD step 2194999 vol min/aver 0.312 load imb.: force 6.2% pme mesh/force 1.230 Step Time 2195000 4390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28186e+03 2.39265e+04 1.68412e+04 1.63874e+02 2.87648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29424e+04 -2.30252e+03 -1.48478e+05 5.43214e+02 -1.35090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50089e+04 -8.00814e+04 -1.01162e+04 3.02849e+02 -1.52518e+01 Constr. rmsd 3.28266e-06 DD step 2199999 vol min/aver 0.347 load imb.: force 7.7% pme mesh/force 1.227 Step Time 2200000 4400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48214e+03 2.39932e+04 1.68901e+04 1.91025e+02 2.77686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32121e+04 -3.04346e+03 -1.48198e+05 5.61849e+02 -1.35558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52810e+04 -8.02775e+04 -9.93312e+03 3.04347e+02 -4.16821e+02 Constr. rmsd 3.10616e-06 DD step 2204999 vol min/aver 0.364 load imb.: force 8.7% pme mesh/force 1.239 Step Time 2205000 4410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17648e+03 2.36824e+04 1.67612e+04 1.50944e+02 2.78611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32230e+04 -2.34414e+03 -1.48634e+05 5.95746e+02 -1.36049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54208e+04 -8.06278e+04 -9.92267e+03 3.05117e+02 -3.31926e+02 Constr. rmsd 3.13794e-06 DD step 2209999 vol min/aver 0.304 load imb.: force 10.2% pme mesh/force 1.341 Step Time 2210000 4420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25823e+03 2.42014e+04 1.66332e+04 1.55116e+02 2.88706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35035e+04 -2.28562e+03 -1.48750e+05 6.17958e+02 -1.35786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47964e+04 -8.09899e+04 -9.52851e+03 3.01680e+02 2.54098e+02 Constr. rmsd 3.07326e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2214999 vol min/aver 0.308! load imb.: force 10.0% pme mesh/force 1.190 Step Time 2215000 4430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35117e+03 2.38829e+04 1.69200e+04 1.55682e+02 2.82958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36061e+04 -1.81381e+03 -1.49685e+05 5.47144e+02 -1.36419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42930e+04 -8.21256e+04 -9.41580e+03 2.98908e+02 2.76654e+02 Constr. rmsd 3.05654e-06 DD step 2219999 vol min/aver 0.327 load imb.: force 11.1% pme mesh/force 1.273 Step Time 2220000 4440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43994e+03 2.39031e+04 1.69175e+04 1.85899e+02 2.87023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34004e+04 -2.00816e+03 -1.49093e+05 5.85721e+02 -1.35600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45317e+04 -8.10680e+04 -9.29608e+03 3.00223e+02 -8.98436e+01 Constr. rmsd 3.21077e-06 DD step 2224999 vol min/aver 0.332 load imb.: force 5.8% pme mesh/force 1.194 Step Time 2225000 4450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52288e+03 2.38511e+04 1.69782e+04 1.45399e+02 2.85864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37385e+04 -2.61073e+03 -1.48073e+05 5.69347e+02 -1.35496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47325e+04 -8.07638e+04 -9.09948e+03 3.01328e+02 -3.38752e+02 Constr. rmsd 3.13520e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2229999 vol min/aver 0.298! load imb.: force 7.1% pme mesh/force 1.222 Step Time 2230000 4460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46793e+03 2.45523e+04 1.66878e+04 1.76343e+02 2.85815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33557e+04 -2.06833e+03 -1.48772e+05 5.70799e+02 -1.34883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49433e+04 -7.99393e+04 -9.27056e+03 3.02489e+02 -2.76003e+02 Constr. rmsd 3.34530e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2234999 vol min/aver 0.307! load imb.: force 7.6% pme mesh/force 1.196 Step Time 2235000 4470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40747e+03 2.42700e+04 1.69176e+04 1.57899e+02 2.82255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35275e+04 -2.08267e+03 -1.48551e+05 5.46507e+02 -1.35039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52216e+04 -7.98171e+04 -8.76555e+03 3.04021e+02 1.73073e+02 Constr. rmsd 3.17589e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2239999 vol min/aver 0.303! load imb.: force 6.8% pme mesh/force 1.175 Step Time 2240000 4480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39955e+03 2.39285e+04 1.69002e+04 1.80618e+02 2.84683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35748e+04 -2.10216e+03 -1.48732e+05 5.23131e+02 -1.35630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48186e+04 -8.08113e+04 -8.61812e+03 3.01802e+02 1.79992e+02 Constr. rmsd 2.97926e-06 DD step 2244999 vol min/aver 0.335 load imb.: force 9.9% pme mesh/force 1.113 Step Time 2245000 4490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39687e+03 2.37199e+04 1.68498e+04 1.82902e+02 2.78623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36202e+04 -2.11344e+03 -1.49381e+05 5.71504e+02 -1.36608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50775e+04 -8.15303e+04 -8.58072e+03 3.03227e+02 1.72685e+02 Constr. rmsd 3.11362e-06 DD step 2249999 vol min/aver 0.354 load imb.: force 6.1% pme mesh/force 1.210 Step Time 2250000 4500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45115e+03 2.41651e+04 1.68379e+04 1.78703e+02 2.85061e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35035e+04 -2.48198e+03 -1.48041e+05 5.61696e+02 -1.34982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56607e+04 -7.93208e+04 -8.31028e+03 3.06438e+02 -3.98791e+01 Constr. rmsd 3.09368e-06 DD step 2254999 vol min/aver 0.304 load imb.: force 7.4% pme mesh/force 1.248 Step Time 2255000 4510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26483e+03 2.40360e+04 1.68778e+04 1.76609e+02 2.87615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37421e+04 -2.51451e+03 -1.48190e+05 5.72315e+02 -1.35643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58579e+04 -7.97855e+04 -8.08670e+03 3.07524e+02 1.33871e+02 Constr. rmsd 3.14146e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2259999 vol min/aver 0.294! load imb.: force 6.7% pme mesh/force 1.255 Step Time 2260000 4520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28256e+03 2.39697e+04 1.66327e+04 1.56242e+02 2.82362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32789e+04 -1.98313e+03 -1.48930e+05 5.93730e+02 -1.35733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46400e+04 -8.10934e+04 -7.92848e+03 3.00818e+02 -2.03302e+01 Constr. rmsd 3.17681e-06 DD step 2264999 vol min/aver 0.295 load imb.: force 5.5% pme mesh/force 1.231 Step Time 2265000 4530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50724e+03 2.33538e+04 1.67267e+04 1.45629e+02 2.80403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34565e+04 -1.80255e+03 -1.48829e+05 5.81150e+02 -1.35970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47413e+04 -8.12286e+04 -7.84527e+03 3.01376e+02 8.33729e+01 Constr. rmsd 3.25730e-06 DD step 2269999 vol min/aver 0.315 load imb.: force 6.3% pme mesh/force 1.246 Step Time 2270000 4540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55619e+03 2.38777e+04 1.67773e+04 1.57089e+02 2.83486e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36608e+04 -2.51486e+03 -1.48285e+05 6.21317e+02 -1.35636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50530e+04 -8.05828e+04 -7.65636e+03 3.03092e+02 -2.12376e+02 Constr. rmsd 3.10292e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2274999 vol min/aver 0.301! load imb.: force 6.5% pme mesh/force 1.223 Step Time 2275000 4550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28766e+03 2.39677e+04 1.68484e+04 1.94063e+02 2.91412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37048e+04 -1.81892e+03 -1.48956e+05 5.56820e+02 -1.35711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46465e+04 -8.10644e+04 -7.47748e+03 3.00854e+02 6.38295e+02 Constr. rmsd 3.07093e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2279999 vol min/aver 0.294! load imb.: force 7.6% pme mesh/force 1.178 Step Time 2280000 4560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26352e+03 2.41428e+04 1.66563e+04 1.25197e+02 2.82111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34988e+04 -2.25319e+03 -1.49373e+05 5.55143e+02 -1.36561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42462e+04 -8.23147e+04 -7.09061e+03 2.98650e+02 5.67506e+01 Constr. rmsd 3.04294e-06 DD step 2284999 vol min/aver 0.328 load imb.: force 8.4% pme mesh/force 1.203 Step Time 2285000 4570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21344e+03 2.37370e+04 1.69131e+04 1.52138e+02 2.89798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35819e+04 -2.35729e+03 -1.48773e+05 5.83880e+02 -1.36215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51034e+04 -8.11112e+04 -6.99795e+03 3.03370e+02 3.88052e+02 Constr. rmsd 3.26939e-06 DD step 2289999 vol min/aver 0.319 load imb.: force 5.2% pme mesh/force 1.203 Step Time 2290000 4580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29678e+03 2.40739e+04 1.67153e+04 1.83419e+02 2.76514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32797e+04 -1.63618e+03 -1.49846e+05 5.54204e+02 -1.36173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50154e+04 -8.11575e+04 -6.93007e+03 3.02885e+02 -5.50213e+01 Constr. rmsd 3.28894e-06 DD step 2294999 vol min/aver 0.326 load imb.: force 7.0% pme mesh/force 1.474 Step Time 2295000 4590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58837e+03 2.42420e+04 1.68583e+04 1.81678e+02 2.88653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38974e+04 -2.21413e+03 -1.48053e+05 5.95439e+02 -1.34812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53619e+04 -7.94502e+04 -6.90953e+03 3.04793e+02 -1.40158e+02 Constr. rmsd 3.20509e-06 DD step 2299999 vol min/aver 0.355 load imb.: force 5.1% pme mesh/force 1.216 Step Time 2300000 4600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32199e+03 2.42808e+04 1.68900e+04 1.36949e+02 2.81386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33116e+04 -2.68991e+03 -1.48494e+05 5.83314e+02 -1.35468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55413e+04 -7.99270e+04 -6.71876e+03 3.05781e+02 -2.06011e+02 Constr. rmsd 3.19482e-06 DD step 2304999 vol min/aver 0.399 load imb.: force 5.7% pme mesh/force 1.226 Step Time 2305000 4610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48960e+03 2.39935e+04 1.69178e+04 1.84306e+02 2.89152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36039e+04 -2.39547e+03 -1.48223e+05 5.59321e+02 -1.35187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47307e+04 -8.04562e+04 -6.62098e+03 3.01318e+02 2.35659e+02 Constr. rmsd 3.12798e-06 DD step 2309999 vol min/aver 0.357 load imb.: force 6.1% pme mesh/force 1.209 Step Time 2310000 4620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36167e+03 2.42714e+04 1.67792e+04 1.57909e+02 2.80480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32025e+04 -2.49287e+03 -1.48714e+05 5.76643e+02 -1.35457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53370e+04 -8.01205e+04 -6.40178e+03 3.04656e+02 -5.88699e+01 Constr. rmsd 3.23476e-06 DD step 2314999 vol min/aver 0.338 load imb.: force 7.2% pme mesh/force 1.191 Step Time 2315000 4630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30536e+03 2.38574e+04 1.69633e+04 1.79110e+02 2.82624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32158e+04 -1.84646e+03 -1.49278e+05 5.73197e+02 -1.35635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50259e+04 -8.06093e+04 -6.30083e+03 3.02943e+02 7.56061e+01 Constr. rmsd 3.17188e-06 DD step 2319999 vol min/aver 0.325 load imb.: force 6.0% pme mesh/force 1.210 Step Time 2320000 4640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24854e+03 2.35398e+04 1.65123e+04 1.99257e+02 2.83782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32931e+04 -2.20738e+03 -1.49400e+05 5.67984e+02 -1.36995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50190e+04 -8.19758e+04 -6.02309e+03 3.02905e+02 4.88661e+02 Constr. rmsd 3.24158e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2324999 vol min/aver 0.297! load imb.: force 7.7% pme mesh/force 1.194 Step Time 2325000 4650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36357e+03 2.39491e+04 1.68508e+04 1.90719e+02 2.80925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33628e+04 -2.49408e+03 -1.49024e+05 5.79136e+02 -1.36138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56608e+04 -8.04776e+04 -5.76863e+03 3.06439e+02 -1.17704e+02 Constr. rmsd 3.20817e-06 DD step 2329999 vol min/aver 0.342 load imb.: force 5.6% pme mesh/force 1.221 Step Time 2330000 4660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36067e+03 2.43289e+04 1.67453e+04 1.44682e+02 2.79825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32402e+04 -2.63679e+03 -1.48604e+05 5.99157e+02 -1.35504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54722e+04 -8.00316e+04 -5.67563e+03 3.05400e+02 3.38552e+02 Constr. rmsd 3.28694e-06 DD step 2334999 vol min/aver 0.322 load imb.: force 8.2% pme mesh/force 1.208 Step Time 2335000 4670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45050e+03 2.41368e+04 1.71054e+04 1.71091e+02 2.94489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35296e+04 -2.67210e+03 -1.47582e+05 5.58154e+02 -1.34417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57843e+04 -7.86323e+04 -5.59682e+03 3.07119e+02 1.44907e+01 Constr. rmsd 3.30257e-06 DD step 2339999 vol min/aver 0.305 load imb.: force 6.0% pme mesh/force 1.261 Step Time 2340000 4680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39018e+03 2.41297e+04 1.67242e+04 1.57394e+02 2.91159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32212e+04 -1.89399e+03 -1.48949e+05 6.13425e+02 -1.35137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46368e+04 -8.05004e+04 -5.64184e+03 3.00801e+02 -1.98120e+02 Constr. rmsd 3.33284e-06 DD step 2344999 vol min/aver 0.321 load imb.: force 8.1% pme mesh/force 1.199 Step Time 2345000 4690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42876e+03 2.35982e+04 1.69767e+04 1.60346e+02 2.82592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33844e+04 -2.04580e+03 -1.48991e+05 5.54469e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51557e+04 -8.07207e+04 -5.31686e+03 3.03658e+02 3.32733e+02 Constr. rmsd 3.17509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2349999 vol min/aver 0.301! load imb.: force 8.3% pme mesh/force 1.234 Step Time 2350000 4700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20358e+03 2.42469e+04 1.69067e+04 1.74030e+02 2.87600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35671e+04 -2.22395e+03 -1.48688e+05 5.74019e+02 -1.35498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48442e+04 -8.06534e+04 -5.06734e+03 3.01942e+02 1.43982e+02 Constr. rmsd 3.10153e-06 DD step 2354999 vol min/aver 0.314 load imb.: force 5.3% pme mesh/force 1.210 Step Time 2355000 4710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24255e+03 2.39452e+04 1.66090e+04 1.77163e+02 2.90471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35536e+04 -1.63719e+03 -1.50153e+05 5.89125e+02 -1.36876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48049e+04 -8.20710e+04 -4.74091e+03 3.01726e+02 9.24177e+02 Constr. rmsd 3.29415e-06 DD step 2359999 vol min/aver 0.340 load imb.: force 4.2% pme mesh/force 1.209 Step Time 2360000 4720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19176e+03 2.44389e+04 1.68305e+04 2.02546e+02 2.80733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35985e+04 -2.82102e+03 -1.47560e+05 5.81505e+02 -1.34927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54309e+04 -7.94959e+04 -4.57195e+03 3.05173e+02 -3.72488e+01 Constr. rmsd 3.25065e-06 DD step 2364999 vol min/aver 0.313 load imb.: force 6.5% pme mesh/force 1.182 Step Time 2365000 4730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42718e+03 2.40852e+04 1.68058e+04 1.65563e+02 2.85275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34794e+04 -1.67963e+03 -1.49376e+05 6.03202e+02 -1.35595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51972e+04 -8.03980e+04 -4.49123e+03 3.03886e+02 5.35639e+02 Constr. rmsd 3.15923e-06 DD step 2369999 vol min/aver 0.318 load imb.: force 9.0% pme mesh/force 1.194 Step Time 2370000 4740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25684e+03 2.39869e+04 1.66748e+04 1.52221e+02 2.84685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33535e+04 -2.43312e+03 -1.48191e+05 5.80278e+02 -1.35479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50661e+04 -8.04132e+04 -4.54619e+03 3.03165e+02 -2.24303e+02 Constr. rmsd 3.13819e-06 DD step 2374999 vol min/aver 0.308 load imb.: force 6.2% pme mesh/force 1.218 Step Time 2375000 4750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49489e+03 2.37325e+04 1.68136e+04 1.77221e+02 2.81695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33699e+04 -1.86918e+03 -1.48438e+05 5.87895e+02 -1.35054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45193e+04 -8.05349e+04 -4.38760e+03 3.00154e+02 -2.17342e+02 Constr. rmsd 3.01399e-06 DD step 2379999 vol min/aver 0.337 load imb.: force 5.2% pme mesh/force 1.211 Step Time 2380000 4760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39533e+03 2.42027e+04 1.67784e+04 1.63437e+02 2.90786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32095e+04 -2.45641e+03 -1.48229e+05 5.52171e+02 -1.34895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54293e+04 -7.94655e+04 -4.09215e+03 3.05164e+02 3.38298e+02 Constr. rmsd 3.08590e-06 DD step 2384999 vol min/aver 0.329 load imb.: force 6.8% pme mesh/force 1.194 Step Time 2385000 4770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19626e+03 2.37218e+04 1.68435e+04 1.70053e+02 2.90817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31826e+04 -2.09548e+03 -1.48992e+05 5.63845e+02 -1.35866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50479e+04 -8.08185e+04 -4.05665e+03 3.03064e+02 2.16328e+02 Constr. rmsd 3.13885e-06 DD step 2389999 vol min/aver 0.323 load imb.: force 5.2% pme mesh/force 1.207 Step Time 2390000 4780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23668e+03 2.37294e+04 1.68038e+04 1.80207e+02 2.75798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32651e+04 -2.79992e+03 -1.48627e+05 5.73994e+02 -1.36410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47940e+04 -8.16162e+04 -3.89887e+03 3.01666e+02 -1.70074e+02 Constr. rmsd 3.21668e-06 DD step 2394999 vol min/aver 0.304 load imb.: force 6.4% pme mesh/force 1.205 Step Time 2395000 4790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49458e+03 2.38767e+04 1.68449e+04 1.54857e+02 2.94118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30857e+04 -2.30612e+03 -1.49106e+05 5.63830e+02 -1.35622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48086e+04 -8.08136e+04 -3.62188e+03 3.01747e+02 2.37189e+02 Constr. rmsd 3.12000e-06 DD step 2399999 vol min/aver 0.349 load imb.: force 7.8% pme mesh/force 1.194 Step Time 2400000 4800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49516e+03 2.38935e+04 1.66639e+04 1.59837e+02 2.92612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28656e+04 -2.37593e+03 -1.48896e+05 5.44981e+02 -1.35454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58829e+04 -7.95713e+04 -3.66254e+03 3.07661e+02 -1.70721e+02 Constr. rmsd 3.16832e-06 DD step 2404999 vol min/aver 0.325 load imb.: force 6.5% pme mesh/force 1.203 Step Time 2405000 4810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43568e+03 2.41889e+04 1.67869e+04 1.92679e+02 2.79022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33700e+04 -2.32565e+03 -1.47514e+05 5.88387e+02 -1.34227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53496e+04 -7.88776e+04 -3.52249e+03 3.04725e+02 -1.48777e+02 Constr. rmsd 3.32991e-06 DD step 2409999 vol min/aver 0.343 load imb.: force 5.2% pme mesh/force 1.182 Step Time 2410000 4820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35306e+03 2.39250e+04 1.69582e+04 1.93854e+02 2.82047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36583e+04 -2.49364e+03 -1.48377e+05 5.74336e+02 -1.35704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47940e+04 -8.09103e+04 -3.32735e+03 3.01666e+02 1.96204e+02 Constr. rmsd 3.15945e-06 DD step 2414999 vol min/aver 0.336 load imb.: force 5.3% pme mesh/force 1.240 Step Time 2415000 4830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22685e+03 2.35919e+04 1.66743e+04 1.74359e+02 2.84697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34811e+04 -1.96971e+03 -1.48953e+05 5.70932e+02 -1.36319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50131e+04 -8.13054e+04 -3.04099e+03 3.02872e+02 5.17259e+02 Constr. rmsd 3.17067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2419999 vol min/aver 0.323! load imb.: force 6.4% pme mesh/force 1.178 Step Time 2420000 4840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51324e+03 2.37850e+04 1.68184e+04 1.89793e+02 2.78954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34121e+04 -2.89299e+03 -1.48292e+05 5.61831e+02 -1.35940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40469e+04 -8.18928e+04 -2.85943e+03 2.97553e+02 -5.09086e+02 Constr. rmsd 3.22222e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2424999 vol min/aver 0.304! load imb.: force 5.5% pme mesh/force 1.190 Step Time 2425000 4850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28989e+03 2.39529e+04 1.68570e+04 1.74673e+02 2.82913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32935e+04 -2.38222e+03 -1.48394e+05 5.74088e+02 -1.35392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44797e+04 -8.09128e+04 -2.72330e+03 2.99936e+02 1.41271e+01 Constr. rmsd 3.14023e-06 DD step 2429999 vol min/aver 0.324 load imb.: force 6.2% pme mesh/force 1.152 Step Time 2430000 4860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35771e+03 2.36634e+04 1.66982e+04 1.74648e+02 2.88882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28955e+04 -2.42048e+03 -1.48539e+05 5.94185e+02 -1.35478e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47042e+04 -8.07738e+04 -2.76456e+03 3.01172e+02 1.86711e+02 Constr. rmsd 3.31681e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2434999 vol min/aver 0.328! load imb.: force 6.3% pme mesh/force 1.161 Step Time 2435000 4870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15068e+03 2.38107e+04 1.68361e+04 2.24582e+02 2.90533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33115e+04 -2.13377e+03 -1.48136e+05 5.96334e+02 -1.35057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58188e+04 -7.92384e+04 -2.62138e+03 3.07309e+02 2.57814e+02 Constr. rmsd 3.14529e-06 DD step 2439999 vol min/aver 0.341 load imb.: force 5.6% pme mesh/force 1.190 Step Time 2440000 4880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36017e+03 2.36880e+04 1.67615e+04 1.73003e+02 2.83308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32545e+04 -2.67253e+03 -1.47691e+05 5.81365e+02 -1.35221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46645e+04 -8.05561e+04 -2.39652e+03 3.00953e+02 -3.46761e+02 Constr. rmsd 3.15784e-06 DD step 2444999 vol min/aver 0.352 load imb.: force 27.4% pme mesh/force 1.149 Step Time 2445000 4890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29686e+03 2.38585e+04 1.66851e+04 1.70855e+02 2.87824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28813e+04 -2.37052e+03 -1.48623e+05 5.76635e+02 -1.35409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50030e+04 -8.04061e+04 -2.14588e+03 3.02817e+02 -1.00797e+02 Constr. rmsd 3.16552e-06 DD step 2449999 vol min/aver 0.342 load imb.: force 7.9% pme mesh/force 1.220 Step Time 2450000 4900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36943e+03 2.38813e+04 1.68024e+04 1.68654e+02 2.86088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30865e+04 -2.38751e+03 -1.48933e+05 5.90435e+02 -1.35734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49015e+04 -8.08328e+04 -1.88558e+03 3.02258e+02 1.43936e+01 Constr. rmsd 3.17482e-06 DD step 2454999 vol min/aver 0.322 load imb.: force 5.5% pme mesh/force 1.184 Step Time 2455000 4910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40264e+03 2.34075e+04 1.68076e+04 1.87151e+02 2.91694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33885e+04 -2.47846e+03 -1.48637e+05 5.63986e+02 -1.36218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51924e+04 -8.10254e+04 -1.88624e+03 3.03860e+02 1.64130e+02 Constr. rmsd 3.22061e-06 DD step 2459999 vol min/aver 0.376 load imb.: force 4.3% pme mesh/force 1.218 Step Time 2460000 4920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65373e+03 2.39282e+04 1.67959e+04 2.13397e+02 2.81156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30094e+04 -2.08112e+03 -1.48776e+05 5.52885e+02 -1.34911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52801e+04 -7.96305e+04 -1.79470e+03 3.04342e+02 2.95566e+02 Constr. rmsd 3.33106e-06 DD step 2464999 vol min/aver 0.340 load imb.: force 5.3% pme mesh/force 1.210 Step Time 2465000 4930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54619e+03 2.44505e+04 1.66261e+04 1.69551e+02 2.70968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30648e+04 -2.28124e+03 -1.48345e+05 5.81805e+02 -1.34607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56169e+04 -7.89905e+04 -1.79718e+03 3.06197e+02 -2.26916e+02 Constr. rmsd 3.00455e-06 DD step 2469999 vol min/aver 0.351 load imb.: force 5.1% pme mesh/force 1.196 Step Time 2470000 4940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47752e+03 2.43501e+04 1.66618e+04 1.91983e+02 2.76462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30841e+04 -1.99952e+03 -1.48950e+05 5.75696e+02 -1.35012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44175e+04 -8.05946e+04 -1.37138e+03 2.99593e+02 1.89395e+02 Constr. rmsd 3.25284e-06 DD step 2474999 vol min/aver 0.377 load imb.: force 7.5% pme mesh/force 1.328 Step Time 2475000 4950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36285e+03 2.39515e+04 1.68393e+04 1.96383e+02 2.76838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30123e+04 -2.48271e+03 -1.49102e+05 5.88559e+02 -1.35890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47846e+04 -8.11055e+04 -1.21110e+03 3.01614e+02 -3.66906e+02 Constr. rmsd 3.22514e-06 DD step 2479999 vol min/aver 0.320 load imb.: force 7.6% pme mesh/force 1.289 Step Time 2480000 4960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48508e+03 2.38776e+04 1.65819e+04 1.53408e+02 2.87032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28719e+04 -2.32191e+03 -1.48538e+05 5.63203e+02 -1.35201e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46454e+04 -8.05552e+04 -1.18137e+03 3.00848e+02 -1.99930e+00 Constr. rmsd 2.97763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2484999 vol min/aver 0.328! load imb.: force 5.5% pme mesh/force 1.330 Step Time 2485000 4970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32110e+03 2.38902e+04 1.64036e+04 2.04893e+02 2.88323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31065e+04 -2.38350e+03 -1.48257e+05 5.50081e+02 -1.35494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46017e+04 -8.08922e+04 -9.80617e+02 3.00608e+02 -2.54143e+02 Constr. rmsd 3.18479e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2489999 vol min/aver 0.350! load imb.: force 7.8% pme mesh/force 1.136 Step Time 2490000 4980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26258e+03 2.40457e+04 1.65755e+04 1.48623e+02 2.79670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33866e+04 -2.09846e+03 -1.49814e+05 5.64569e+02 -1.36905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47013e+04 -8.22040e+04 -7.38547e+02 3.01156e+02 -7.52928e+00 Constr. rmsd 3.16875e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2494999 vol min/aver 0.323! load imb.: force 7.6% pme mesh/force 1.198 Step Time 2495000 4990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23574e+03 2.38309e+04 1.68705e+04 1.99204e+02 2.80808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31003e+04 -2.64428e+03 -1.48930e+05 5.98211e+02 -1.36132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52504e+04 -8.08814e+04 -6.96242e+02 3.04179e+02 2.97563e+02 Constr. rmsd 3.11535e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2499999 vol min/aver 0.325! load imb.: force 8.1% pme mesh/force 1.187 Step Time 2500000 5000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43743e+03 2.37776e+04 1.68987e+04 1.41359e+02 2.94117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33373e+04 -2.63801e+03 -1.48568e+05 5.93573e+02 -1.35754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44037e+04 -8.13499e+04 -3.91539e+02 2.99517e+02 -2.52387e+02 Constr. rmsd 3.12667e-06 DD step 2504999 vol min/aver 0.305 load imb.: force 5.5% pme mesh/force 1.328 Step Time 2505000 5010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38771e+03 2.39027e+04 1.66782e+04 1.51450e+02 2.79743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32049e+04 -1.89154e+03 -1.49792e+05 5.61343e+02 -1.36410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39200e+04 -8.24899e+04 -9.13672e+01 2.96855e+02 8.25746e+01 Constr. rmsd 2.90998e-06 DD step 2509999 vol min/aver 0.300 load imb.: force 8.3% pme mesh/force 1.174 Step Time 2510000 5020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23009e+03 2.41790e+04 1.68571e+04 1.93980e+02 2.84256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35441e+04 -2.31406e+03 -1.48183e+05 5.39291e+02 -1.35199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47100e+04 -8.04891e+04 -1.38398e+02 3.01204e+02 1.79944e+02 Constr. rmsd 3.18266e-06 DD step 2514999 vol min/aver 0.330 load imb.: force 8.5% pme mesh/force 1.255 Step Time 2515000 5030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36382e+03 2.39182e+04 1.68089e+04 1.56621e+02 2.84937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35174e+04 -2.51937e+03 -1.48386e+05 5.89808e+02 -1.35736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50918e+04 -8.06438e+04 6.12578e+01 3.03306e+02 2.97132e+01 Constr. rmsd 3.20103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2519999 vol min/aver 0.314! load imb.: force 6.6% pme mesh/force 1.243 Step Time 2520000 5040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35506e+03 2.37523e+04 1.67303e+04 1.50907e+02 2.85278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32075e+04 -2.24135e+03 -1.48330e+05 5.48749e+02 -1.35389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49491e+04 -8.04397e+04 2.17312e+02 3.02520e+02 4.49670e+02 Constr. rmsd 3.17617e-06 DD step 2524999 vol min/aver 0.330 load imb.: force 6.7% pme mesh/force 1.199 Step Time 2525000 5050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55349e+03 2.35367e+04 1.68380e+04 1.72405e+02 2.84464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33311e+04 -2.55375e+03 -1.49148e+05 5.61747e+02 -1.36526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47293e+04 -8.17966e+04 4.38445e+02 3.01310e+02 -7.01083e+01 Constr. rmsd 3.33899e-06 DD step 2529999 vol min/aver 0.318 load imb.: force 8.9% pme mesh/force 1.220 Step Time 2530000 5060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24180e+03 2.42528e+04 1.68273e+04 1.79347e+02 2.82614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34046e+04 -2.32740e+03 -1.48653e+05 5.34739e+02 -1.35523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49108e+04 -8.06123e+04 5.51055e+02 3.02309e+02 -5.93328e+01 Constr. rmsd 3.11540e-06 DD step 2534999 vol min/aver 0.336 load imb.: force 5.9% pme mesh/force 1.222 Step Time 2535000 5070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35830e+03 2.35266e+04 1.66913e+04 1.66706e+02 2.83918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34144e+04 -2.16834e+03 -1.49484e+05 5.86081e+02 -1.36898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48504e+04 -8.20479e+04 7.88570e+02 3.01977e+02 5.87800e+01 Constr. rmsd 3.16643e-06 DD step 2539999 vol min/aver 0.358 load imb.: force 8.2% pme mesh/force 1.228 Step Time 2540000 5080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47331e+03 2.39739e+04 1.67058e+04 1.82815e+02 2.85031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31310e+04 -2.60138e+03 -1.48637e+05 5.49912e+02 -1.35633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45036e+04 -8.11293e+04 1.08248e+03 3.00068e+02 -2.47075e+02 Constr. rmsd 3.24042e-06 DD step 2544999 vol min/aver 0.330 load imb.: force 6.5% pme mesh/force 1.298 Step Time 2545000 5090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16841e+03 2.39978e+04 1.67181e+04 1.87942e+02 2.93302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31050e+04 -2.04337e+03 -1.49355e+05 5.58757e+02 -1.35939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43348e+04 -8.16040e+04 1.23299e+03 2.99138e+02 3.42082e+02 Constr. rmsd 3.06890e-06 DD step 2549999 vol min/aver 0.328 load imb.: force 6.2% pme mesh/force 1.240 Step Time 2550000 5100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29287e+03 2.43379e+04 1.68627e+04 1.39820e+02 2.81460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33587e+04 -2.76729e+03 -1.48288e+05 5.51862e+02 -1.35415e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45345e+04 -8.08801e+04 1.21048e+03 3.00238e+02 -3.20342e+02 Constr. rmsd 3.08060e-06 DD step 2554999 vol min/aver 0.329 load imb.: force 6.2% pme mesh/force 1.180 Step Time 2555000 5110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26471e+03 2.36783e+04 1.67671e+04 1.36961e+02 2.76701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35003e+04 -2.18030e+03 -1.49145e+05 5.61855e+02 -1.36650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48708e+04 -8.17789e+04 1.45096e+03 3.02089e+02 1.95795e+01 Constr. rmsd 3.18455e-06 DD step 2559999 vol min/aver 0.341 load imb.: force 8.8% pme mesh/force 1.181 Step Time 2560000 5120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31439e+03 2.43229e+04 1.68746e+04 1.70146e+02 2.82920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35504e+04 -3.03821e+03 -1.48109e+05 5.80781e+02 -1.35606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43567e+04 -8.12492e+04 1.63502e+03 2.99259e+02 -4.36405e+02 Constr. rmsd 3.17063e-06 DD step 2564999 vol min/aver 0.370 load imb.: force 8.2% pme mesh/force 1.183 Step Time 2565000 5130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23004e+03 2.37544e+04 1.68637e+04 1.88740e+02 2.80294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31857e+04 -2.33778e+03 -1.49469e+05 5.79438e+02 -1.36573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49899e+04 -8.15834e+04 1.91588e+03 3.02745e+02 3.16083e+02 Constr. rmsd 3.14863e-06 DD step 2569999 vol min/aver 0.301 load imb.: force 6.0% pme mesh/force 1.203 Step Time 2570000 5140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40784e+03 2.35741e+04 1.68844e+04 1.81692e+02 2.84022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32219e+04 -2.42356e+03 -1.49033e+05 5.31464e+02 -1.36258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49414e+04 -8.13171e+04 1.62119e+03 3.02478e+02 -4.20975e+02 Constr. rmsd 3.19129e-06 DD step 2574999 vol min/aver 0.318 load imb.: force 8.8% pme mesh/force 1.218 Step Time 2575000 5150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31622e+03 2.43734e+04 1.66793e+04 1.75483e+02 2.76020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33484e+04 -2.62653e+03 -1.48561e+05 5.93661e+02 -1.35637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45099e+04 -8.11275e+04 1.96223e+03 3.00102e+02 -7.22153e+02 Constr. rmsd 3.24856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2579999 vol min/aver 0.294! load imb.: force 6.2% pme mesh/force 1.235 Step Time 2580000 5160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24575e+03 2.41961e+04 1.66760e+04 1.85289e+02 2.88657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28164e+04 -1.97004e+03 -1.49049e+05 5.87255e+02 -1.35059e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48320e+04 -8.02265e+04 2.14694e+03 3.01876e+02 -2.58203e+02 Constr. rmsd 3.19762e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2584999 vol min/aver 0.294! load imb.: force 6.2% pme mesh/force 1.243 Step Time 2585000 5170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41820e+03 2.41368e+04 1.66638e+04 1.66972e+02 2.81365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31110e+04 -2.44072e+03 -1.49062e+05 5.92120e+02 -1.35822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45464e+04 -8.12757e+04 2.20060e+03 3.00303e+02 -1.86889e+02 Constr. rmsd 3.12835e-06 DD step 2589999 vol min/aver 0.304 load imb.: force 5.6% pme mesh/force 1.194 Step Time 2590000 5180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51137e+03 2.34997e+04 1.67360e+04 1.76794e+02 2.88889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29211e+04 -1.94002e+03 -1.49832e+05 5.67599e+02 -1.36313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55103e+04 -8.08024e+04 2.36205e+03 3.05610e+02 3.83817e+02 Constr. rmsd 3.23459e-06 DD step 2594999 vol min/aver 0.336 load imb.: force 6.0% pme mesh/force 1.187 Step Time 2595000 5190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49635e+03 2.38865e+04 1.65652e+04 1.68911e+02 2.74233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29818e+04 -1.69646e+03 -1.49341e+05 5.70837e+02 -1.35589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51709e+04 -8.04179e+04 2.25462e+03 3.03741e+02 -4.04248e+02 Constr. rmsd 3.17570e-06 DD step 2599999 vol min/aver 0.327 load imb.: force 6.8% pme mesh/force 1.176 Step Time 2600000 5200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24958e+03 2.40173e+04 1.67976e+04 1.75090e+02 2.81548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31868e+04 -2.35044e+03 -1.48555e+05 5.56237e+02 -1.35481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58395e+04 -7.96410e+04 2.75382e+03 3.07422e+02 1.34875e+02 Constr. rmsd 3.11223e-06 DD step 2604999 vol min/aver 0.329 load imb.: force 9.7% pme mesh/force 1.182 Step Time 2605000 5210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19787e+03 2.37214e+04 1.66986e+04 1.52346e+02 2.80447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30151e+04 -1.89208e+03 -1.49461e+05 5.73537e+02 -1.36220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47975e+04 -8.14228e+04 3.01780e+03 3.01685e+02 8.12766e+01 Constr. rmsd 3.13529e-06 DD step 2609999 vol min/aver 0.326 load imb.: force 8.0% pme mesh/force 1.249 Step Time 2610000 5220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35823e+03 2.40759e+04 1.68219e+04 1.64548e+02 2.83783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30786e+04 -2.10476e+03 -1.49524e+05 5.46456e+02 -1.35903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47082e+04 -8.11943e+04 3.08311e+03 3.01194e+02 -2.85696e+01 Constr. rmsd 3.11136e-06 DD step 2614999 vol min/aver 0.334 load imb.: force 6.4% pme mesh/force 1.218 Step Time 2615000 5230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41617e+03 2.39109e+04 1.65852e+04 1.24840e+02 2.67371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31794e+04 -3.40701e+03 -1.48006e+05 5.52439e+02 -1.36329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54283e+04 -8.09008e+04 3.01723e+03 3.05159e+02 -1.16791e+03 Constr. rmsd 3.21831e-06 DD step 2619999 vol min/aver 0.327 load imb.: force 9.2% pme mesh/force 1.212 Step Time 2620000 5240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40471e+03 2.38309e+04 1.67142e+04 1.71800e+02 2.70014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33580e+04 -2.08279e+03 -1.48954e+05 5.86730e+02 -1.35986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47636e+04 -8.12224e+04 3.10700e+03 3.01499e+02 -1.55284e+02 Constr. rmsd 3.19549e-06 DD step 2624999 vol min/aver 0.398 load imb.: force 5.9% pme mesh/force 1.213 Step Time 2625000 5250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36942e+03 2.41814e+04 1.68421e+04 1.53973e+02 2.83519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31061e+04 -2.62205e+03 -1.48401e+05 5.90158e+02 -1.35157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51394e+04 -8.00172e+04 3.42144e+03 3.03568e+02 -2.23318e+02 Constr. rmsd 3.19531e-06 DD step 2629999 vol min/aver 0.362 load imb.: force 7.4% pme mesh/force 1.226 Step Time 2630000 5260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40056e+03 2.42688e+04 1.66904e+04 1.70228e+02 2.83944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28373e+04 -2.19915e+03 -1.48953e+05 5.73254e+02 -1.35047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54290e+04 -7.96177e+04 3.69155e+03 3.05162e+02 -5.28356e+01 Constr. rmsd 3.11708e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2634999 vol min/aver 0.304! load imb.: force 5.4% pme mesh/force 1.230 Step Time 2635000 5270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53139e+03 2.42224e+04 1.68578e+04 1.36830e+02 2.97674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31001e+04 -2.65743e+03 -1.47342e+05 6.20323e+02 -1.33754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54935e+04 -7.82603e+04 3.54247e+03 3.05517e+02 -2.81757e+02 Constr. rmsd 3.26211e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2639999 vol min/aver 0.290! load imb.: force 7.0% pme mesh/force 1.257 Step Time 2640000 5280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44044e+03 2.45896e+04 1.67478e+04 1.98856e+02 2.74724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31008e+04 -1.88475e+03 -1.49015e+05 5.60704e+02 -1.34716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55661e+04 -7.91502e+04 3.73636e+03 3.05917e+02 4.78601e+02 Constr. rmsd 3.27732e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2644999 vol min/aver 0.291! load imb.: force 5.6% pme mesh/force 1.244 Step Time 2645000 5290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31479e+03 2.37799e+04 1.69099e+04 1.66185e+02 2.93329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30691e+04 -2.61254e+03 -1.49070e+05 5.44430e+02 -1.36103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53916e+04 -8.07111e+04 4.04694e+03 3.04956e+02 -2.06937e+02 Constr. rmsd 3.12987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2649999 vol min/aver 0.304! load imb.: force 8.8% pme mesh/force 1.276 Step Time 2650000 5300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47721e+03 2.37711e+04 1.66392e+04 1.51235e+02 2.86653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30485e+04 -2.32712e+03 -1.49994e+05 6.01752e+02 -1.36863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43568e+04 -8.25061e+04 4.14934e+03 2.99259e+02 1.45787e+02 Constr. rmsd 3.14835e-06 DD step 2654999 vol min/aver 0.339 load imb.: force 8.2% pme mesh/force 1.177 Step Time 2655000 5310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15609e+03 2.38945e+04 1.67023e+04 1.68684e+02 2.92826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30020e+04 -2.62179e+03 -1.48914e+05 5.82783e+02 -1.36105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45843e+04 -8.15209e+04 4.43216e+03 3.00512e+02 -1.88919e+02 Constr. rmsd 2.91183e-06 DD step 2659999 vol min/aver 0.368 load imb.: force 9.2% pme mesh/force 1.220 Step Time 2660000 5320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37146e+03 2.40322e+04 1.67871e+04 1.26851e+02 2.86691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31108e+04 -2.34087e+03 -1.49037e+05 6.07609e+02 -1.35696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47270e+04 -8.09690e+04 4.56976e+03 3.01298e+02 3.03718e+02 Constr. rmsd 3.03066e-06 DD step 2664999 vol min/aver 0.356 load imb.: force 6.7% pme mesh/force 1.200 Step Time 2665000 5330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26085e+03 2.37469e+04 1.67172e+04 1.78443e+02 2.84726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30930e+04 -2.30155e+03 -1.49580e+05 5.39453e+02 -1.36685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43691e+04 -8.23155e+04 4.61555e+03 2.99327e+02 1.43213e+02 Constr. rmsd 3.20399e-06 DD step 2669999 vol min/aver 0.327 load imb.: force 8.5% pme mesh/force 1.360 Step Time 2670000 5340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31170e+03 2.39500e+04 1.65947e+04 2.13242e+02 2.78999e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29229e+04 -1.53808e+03 -1.50309e+05 5.79578e+02 -1.36330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52395e+04 -8.10907e+04 4.75048e+03 3.04119e+02 3.24810e+01 Constr. rmsd 3.21072e-06 DD step 2674999 vol min/aver 0.357 load imb.: force 6.4% pme mesh/force 1.208 Step Time 2675000 5350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41863e+03 2.39620e+04 1.63698e+04 1.76165e+02 2.80560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28766e+04 -2.33576e+03 -1.49433e+05 5.30551e+02 -1.36382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52353e+04 -8.11470e+04 5.24938e+03 3.04096e+02 -1.28034e+02 Constr. rmsd 3.17955e-06 DD step 2679999 vol min/aver 0.338 load imb.: force 6.4% pme mesh/force 1.265 Step Time 2680000 5360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24064e+03 2.41201e+04 1.64565e+04 1.85398e+02 2.83985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32836e+04 -2.45804e+03 -1.49465e+05 5.26852e+02 -1.36838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50865e+04 -8.17512e+04 5.65858e+03 3.03277e+02 -1.45660e+02 Constr. rmsd 3.31343e-06 DD step 2684999 vol min/aver 0.330 load imb.: force 10.9% pme mesh/force 1.183 Step Time 2685000 5370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16775e+03 2.41267e+04 1.67942e+04 1.69629e+02 2.78426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30927e+04 -3.28310e+03 -1.48722e+05 5.89787e+02 -1.36465e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48346e+04 -8.16305e+04 5.53938e+03 3.01890e+02 -5.57455e+02 Constr. rmsd 3.04062e-06 DD step 2689999 vol min/aver 0.378 load imb.: force 5.7% pme mesh/force 1.196 Step Time 2690000 5380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27893e+03 2.38349e+04 1.67882e+04 1.94720e+02 2.81390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33576e+04 -2.00945e+03 -1.49982e+05 5.47336e+02 -1.36891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50902e+04 -8.18007e+04 5.65802e+03 3.03297e+02 -3.86054e+02 Constr. rmsd 3.03638e-06 DD step 2694999 vol min/aver 0.366 load imb.: force 4.1% pme mesh/force 1.192 Step Time 2695000 5390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33476e+03 2.39557e+04 1.67420e+04 1.86989e+02 2.77430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35474e+04 -2.16041e+03 -1.48803e+05 5.39493e+02 -1.35978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50496e+04 -8.09279e+04 5.76168e+03 3.03074e+02 -4.11881e+02 Constr. rmsd 3.11273e-06 DD step 2699999 vol min/aver 0.357 load imb.: force 6.1% pme mesh/force 1.157 Step Time 2700000 5400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29489e+03 2.44118e+04 1.68493e+04 2.03606e+02 2.78831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32024e+04 -2.49492e+03 -1.48600e+05 5.47142e+02 -1.35202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49718e+04 -8.02304e+04 5.83166e+03 3.02645e+02 -5.11405e+02 Constr. rmsd 3.07918e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2704999 vol min/aver 0.328! load imb.: force 9.8% pme mesh/force 1.197 Step Time 2705000 5410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31796e+03 2.41192e+04 1.68540e+04 1.76347e+02 2.87227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34699e+04 -2.48202e+03 -1.48599e+05 5.71036e+02 -1.35640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49276e+04 -8.07122e+04 6.01316e+03 3.02402e+02 1.47721e+02 Constr. rmsd 3.18363e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2709999 vol min/aver 0.477! load imb.: force 7.4% pme mesh/force 1.257 Step Time 2710000 5420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56736e+03 2.40516e+04 1.67430e+04 1.70162e+02 2.83772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33162e+04 -2.64817e+03 -1.49214e+05 5.50089e+02 -1.36259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52614e+04 -8.09974e+04 6.06710e+03 3.04240e+02 -4.10288e+02 Constr. rmsd 3.16062e-06 DD step 2714999 vol min/aver 0.349 load imb.: force 7.5% pme mesh/force 1.214 Step Time 2715000 5430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36499e+03 2.42776e+04 1.67338e+04 1.55251e+02 2.80313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31328e+04 -2.74040e+03 -1.49015e+05 5.70027e+02 -1.35984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49336e+04 -8.10501e+04 6.49261e+03 3.02435e+02 -1.07396e+02 Constr. rmsd 3.08112e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2719999 vol min/aver 0.326! load imb.: force 7.6% pme mesh/force 1.177 Step Time 2720000 5440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52829e+03 2.37078e+04 1.67804e+04 1.89800e+02 2.84522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29929e+04 -2.50640e+03 -1.49324e+05 5.53254e+02 -1.36218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50036e+04 -8.12148e+04 6.65819e+03 3.02820e+02 -1.83345e+02 Constr. rmsd 3.15311e-06 DD step 2724999 vol min/aver 0.332 load imb.: force 4.2% pme mesh/force 1.234 Step Time 2725000 5450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46089e+03 2.42439e+04 1.67670e+04 2.08082e+02 2.90921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29945e+04 -1.71197e+03 -1.49625e+05 6.00589e+02 -1.35142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57194e+04 -7.94223e+04 6.77773e+03 3.06761e+02 3.65528e+02 Constr. rmsd 3.12073e-06 DD step 2729999 vol min/aver 0.340 load imb.: force 8.6% pme mesh/force 1.211 Step Time 2730000 5460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44554e+03 2.41548e+04 1.68858e+04 1.74108e+02 2.78982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31969e+04 -2.45680e+03 -1.49472e+05 5.76883e+02 -1.36099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48997e+04 -8.11995e+04 6.96759e+03 3.02248e+02 -4.90754e+02 Constr. rmsd 3.24277e-06 DD step 2734999 vol min/aver 0.295 load imb.: force 7.7% pme mesh/force 1.431 Step Time 2735000 5470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33205e+03 2.38464e+04 1.67465e+04 1.73285e+02 2.84828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35066e+04 -2.60557e+03 -1.49088e+05 5.53997e+02 -1.36700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52443e+04 -8.14552e+04 7.10813e+03 3.04146e+02 2.63958e+02 Constr. rmsd 3.18713e-06 DD step 2739999 vol min/aver 0.303 load imb.: force 7.9% pme mesh/force 1.182 Step Time 2740000 5480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53748e+03 2.39537e+04 1.66477e+04 1.94241e+02 2.84279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35233e+04 -2.24168e+03 -1.48626e+05 5.62723e+02 -1.35652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49076e+04 -8.07445e+04 6.98534e+03 3.02292e+02 2.80424e+02 Constr. rmsd 3.35069e-06 DD step 2744999 vol min/aver 0.324 load imb.: force 4.7% pme mesh/force 1.263 Step Time 2745000 5490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55708e+03 2.42974e+04 1.68428e+04 1.93164e+02 2.81438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35380e+04 -3.18108e+03 -1.48150e+05 5.65414e+02 -1.35599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50311e+04 -8.05680e+04 7.50878e+03 3.02971e+02 -4.42000e+01 Constr. rmsd 3.11407e-06 DD step 2749999 vol min/aver 0.402 load imb.: force 5.5% pme mesh/force 1.203 Step Time 2750000 5500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44355e+03 2.43432e+04 1.70804e+04 2.12221e+02 2.88453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32868e+04 -2.68230e+03 -1.47274e+05 5.61590e+02 -1.33717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53731e+04 -7.83443e+04 7.50542e+03 3.04855e+02 5.58921e+02 Constr. rmsd 3.28850e-06 DD step 2754999 vol min/aver 0.316 load imb.: force 6.0% pme mesh/force 1.144 Step Time 2755000 5510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35231e+03 2.41674e+04 1.67623e+04 1.49088e+02 2.88801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33314e+04 -2.63892e+03 -1.48458e+05 5.93130e+02 -1.35516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53696e+04 -8.01460e+04 7.81877e+03 3.04835e+02 1.18946e+02 Constr. rmsd 3.09491e-06 DD step 2759999 vol min/aver 0.352 load imb.: force 7.5% pme mesh/force 1.197 Step Time 2760000 5520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32611e+03 2.41269e+04 1.70066e+04 1.46662e+02 2.84601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34813e+04 -2.10662e+03 -1.48554e+05 5.97616e+02 -1.35092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53010e+04 -7.97909e+04 7.97061e+03 3.04457e+02 -2.29061e+02 Constr. rmsd 3.31285e-06 DD step 2764999 vol min/aver 0.413 load imb.: force 7.9% pme mesh/force 1.221 Step Time 2765000 5530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51456e+03 2.38047e+04 1.69547e+04 1.63596e+02 2.86708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32428e+04 -2.20865e+03 -1.49005e+05 5.43420e+02 -1.35608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51175e+04 -8.04909e+04 7.98323e+03 3.03448e+02 3.27233e+02 Constr. rmsd 3.27871e-06 DD step 2769999 vol min/aver 0.324 load imb.: force 7.6% pme mesh/force 1.211 Step Time 2770000 5540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44744e+03 2.42501e+04 1.70180e+04 1.48327e+02 2.75882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32852e+04 -2.52831e+03 -1.48421e+05 5.58269e+02 -1.35054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54632e+04 -7.95904e+04 8.11888e+03 3.05351e+02 -2.30538e+02 Constr. rmsd 3.21333e-06 DD step 2774999 vol min/aver 0.369 load imb.: force 5.6% pme mesh/force 1.242 Step Time 2775000 5550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35656e+03 2.38041e+04 1.68286e+04 2.19309e+02 2.98849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30354e+04 -3.08080e+03 -1.48540e+05 5.90223e+02 -1.35869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47706e+04 -8.10986e+04 8.20434e+03 3.01538e+02 1.40790e+02 Constr. rmsd 3.22982e-06 DD step 2779999 vol min/aver 0.357 load imb.: force 5.0% pme mesh/force 1.233 Step Time 2780000 5560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26314e+03 2.41119e+04 1.68073e+04 1.70208e+02 2.81984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34654e+04 -2.15533e+03 -1.49383e+05 6.02700e+02 -1.36228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46803e+04 -8.15479e+04 8.47364e+03 3.01041e+02 5.02205e+02 Constr. rmsd 3.24081e-06 DD step 2784999 vol min/aver 0.383 load imb.: force 5.7% pme mesh/force 1.235 Step Time 2785000 5570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43218e+03 2.38535e+04 1.69099e+04 1.85865e+02 2.73666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37923e+04 -2.75538e+03 -1.48241e+05 6.07933e+02 -1.36063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52154e+04 -8.08475e+04 8.69300e+03 3.03986e+02 -3.26021e+02 Constr. rmsd 3.18302e-06 DD step 2789999 vol min/aver 0.318 load imb.: force 5.9% pme mesh/force 1.151 Step Time 2790000 5580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30053e+03 2.36885e+04 1.66410e+04 2.01682e+02 2.83702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32027e+04 -2.16775e+03 -1.49079e+05 6.02126e+02 -1.36179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46137e+04 -8.15650e+04 8.74312e+03 3.00674e+02 2.39744e+02 Constr. rmsd 3.21938e-06 DD step 2794999 vol min/aver 0.338 load imb.: force 6.0% pme mesh/force 1.178 Step Time 2795000 5590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23602e+03 2.37755e+04 1.71534e+04 1.56903e+02 2.84983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35054e+04 -1.54801e+03 -1.49303e+05 5.59231e+02 -1.35625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51503e+04 -8.04748e+04 8.87486e+03 3.03628e+02 6.98339e+01 Constr. rmsd 3.18618e-06 DD step 2799999 vol min/aver 0.368 load imb.: force 6.6% pme mesh/force 1.426 Step Time 2800000 5600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32680e+03 2.35853e+04 1.68151e+04 1.90290e+02 2.82405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35948e+04 -1.60631e+03 -1.49191e+05 5.73640e+02 -1.36077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51902e+04 -8.08864e+04 8.96041e+03 3.03847e+02 -4.02330e+01 Constr. rmsd 3.18360e-06 DD step 2804999 vol min/aver 0.398 load imb.: force 4.3% pme mesh/force 1.256 Step Time 2805000 5610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37676e+03 2.37671e+04 1.68419e+04 1.28769e+02 2.86045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36126e+04 -2.34867e+03 -1.48362e+05 5.69215e+02 -1.35779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52615e+04 -8.05175e+04 9.16203e+03 3.04240e+02 -3.15230e+02 Constr. rmsd 3.11068e-06 DD step 2809999 vol min/aver 0.351 load imb.: force 9.8% pme mesh/force 1.195 Step Time 2810000 5620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35593e+03 2.40439e+04 1.70531e+04 1.57959e+02 2.81458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33963e+04 -2.39281e+03 -1.48510e+05 5.44837e+02 -1.35329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47156e+04 -8.06137e+04 9.28373e+03 3.01234e+02 1.62770e+02 Constr. rmsd 3.14272e-06 DD step 2814999 vol min/aver 0.350 load imb.: force 5.2% pme mesh/force 1.206 Step Time 2815000 5630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46533e+03 2.40723e+04 1.70758e+04 1.75574e+02 2.72988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35246e+04 -2.37854e+03 -1.48542e+05 5.55147e+02 -1.35371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56924e+04 -7.96782e+04 9.50280e+03 3.06612e+02 1.16237e+02 Constr. rmsd 3.29726e-06 DD step 2819999 vol min/aver 0.336 load imb.: force 8.6% pme mesh/force 1.155 Step Time 2820000 5640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39016e+03 2.38021e+04 1.69332e+04 1.69893e+02 2.88857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32338e+04 -2.65238e+03 -1.48724e+05 5.46851e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49484e+04 -8.09308e+04 9.67130e+03 3.02516e+02 -2.35616e+02 Constr. rmsd 3.09258e-06 DD step 2824999 vol min/aver 0.395 load imb.: force 6.0% pme mesh/force 1.198 Step Time 2825000 5650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41059e+03 2.41130e+04 1.70325e+04 1.87824e+02 2.93135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34413e+04 -2.14824e+03 -1.48096e+05 5.79769e+02 -1.34430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50226e+04 -7.94076e+04 9.79130e+03 3.02925e+02 3.46858e+02 Constr. rmsd 3.22281e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2829999 vol min/aver 0.325! load imb.: force 7.4% pme mesh/force 1.222 Step Time 2830000 5660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19965e+03 2.37841e+04 1.68030e+04 1.55805e+02 2.83006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35100e+04 -2.32409e+03 -1.48666e+05 5.52740e+02 -1.36174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42828e+04 -8.18915e+04 9.79625e+03 2.98852e+02 -1.42876e+02 Constr. rmsd 3.19551e-06 DD step 2834999 vol min/aver 0.340 load imb.: force 8.0% pme mesh/force 1.238 Step Time 2835000 5670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54555e+03 2.43353e+04 1.68384e+04 1.82141e+02 2.85405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35291e+04 -2.50849e+03 -1.48063e+05 6.01794e+02 -1.34743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50643e+04 -7.96785e+04 9.96218e+03 3.03155e+02 -4.47755e+02 Constr. rmsd 3.14344e-06 DD step 2839999 vol min/aver 0.324 load imb.: force 5.4% pme mesh/force 1.211 Step Time 2840000 5680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29382e+03 2.41991e+04 1.69830e+04 1.83856e+02 2.95117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31478e+04 -2.57787e+03 -1.48996e+05 5.49926e+02 -1.35561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50642e+04 -8.04970e+04 1.03189e+04 3.03154e+02 4.05458e+02 Constr. rmsd 3.11510e-06 DD step 2844999 vol min/aver 0.382 load imb.: force 5.7% pme mesh/force 1.241 Step Time 2845000 5690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44985e+03 2.39728e+04 1.69824e+04 1.62564e+02 2.86185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33165e+04 -2.04874e+03 -1.49314e+05 5.79570e+02 -1.35671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50176e+04 -8.06529e+04 1.04079e+04 3.02898e+02 -1.31506e+02 Constr. rmsd 3.15135e-06 DD step 2849999 vol min/aver 0.337 load imb.: force 5.3% pme mesh/force 1.223 Step Time 2850000 5700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40682e+03 2.37220e+04 1.67918e+04 1.78514e+02 2.89601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33502e+04 -2.99069e+03 -1.48046e+05 6.18169e+02 -1.35774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48804e+04 -8.08934e+04 1.07241e+04 3.02142e+02 3.10420e+02 Constr. rmsd 3.12623e-06 DD step 2854999 vol min/aver 0.330 load imb.: force 6.9% pme mesh/force 1.221 Step Time 2855000 5710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36230e+03 2.42143e+04 1.68778e+04 1.59633e+02 2.75835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34113e+04 -2.16636e+03 -1.49000e+05 5.45060e+02 -1.35661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51381e+04 -8.05226e+04 1.07390e+04 3.03561e+02 -2.51501e+02 Constr. rmsd 3.14654e-06 DD step 2859999 vol min/aver 0.341 load imb.: force 6.1% pme mesh/force 1.184 Step Time 2860000 5720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29496e+03 2.41124e+04 1.66286e+04 1.69506e+02 2.79204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33599e+04 -2.51523e+03 -1.48744e+05 5.95674e+02 -1.36026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52882e+04 -8.07377e+04 1.09162e+04 3.04387e+02 -2.27056e+02 Constr. rmsd 3.26359e-06 DD step 2864999 vol min/aver 0.329 load imb.: force 10.1% pme mesh/force 1.173 Step Time 2865000 5730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29633e+03 2.38880e+04 1.66849e+04 1.43199e+02 2.71823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34250e+04 -2.32203e+03 -1.49747e+05 5.87025e+02 -1.37176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51885e+04 -8.19879e+04 1.11828e+04 3.03838e+02 -2.11108e+02 Constr. rmsd 3.14458e-06 DD step 2869999 vol min/aver 0.327 load imb.: force 6.7% pme mesh/force 1.202 Step Time 2870000 5740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24140e+03 2.41225e+04 1.68129e+04 1.56847e+02 2.85490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30397e+04 -2.51883e+03 -1.49060e+05 5.86468e+02 -1.35843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46218e+04 -8.12217e+04 1.13101e+04 3.00718e+02 -2.35112e+02 Constr. rmsd 3.13640e-06 DD step 2874999 vol min/aver 0.371 load imb.: force 7.4% pme mesh/force 1.204 Step Time 2875000 5750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22966e+03 2.39859e+04 1.66590e+04 1.57210e+02 2.79359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30706e+04 -1.52189e+03 -1.49760e+05 5.97130e+02 -1.35930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48231e+04 -8.11071e+04 1.10318e+04 3.01827e+02 6.41223e+02 Constr. rmsd 3.24793e-06 DD step 2879999 vol min/aver 0.414 load imb.: force 8.8% pme mesh/force 1.208 Step Time 2880000 5760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43475e+03 2.42972e+04 1.67672e+04 1.74105e+02 2.83503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31326e+04 -2.21799e+03 -1.49130e+05 5.68678e+02 -1.35404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53511e+04 -8.00526e+04 1.15139e+04 3.04733e+02 9.10952e+01 Constr. rmsd 3.22427e-06 DD step 2884999 vol min/aver 0.337 load imb.: force 4.6% pme mesh/force 1.232 Step Time 2885000 5770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22037e+03 2.38337e+04 1.68199e+04 1.40666e+02 2.88364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31681e+04 -2.64454e+03 -1.48657e+05 5.36253e+02 -1.36035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52868e+04 -8.07483e+04 1.17748e+04 3.04380e+02 4.27656e+02 Constr. rmsd 3.24321e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2889999 vol min/aver 0.314! load imb.: force 8.5% pme mesh/force 1.198 Step Time 2890000 5780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19798e+03 2.37719e+04 1.67068e+04 1.93341e+02 2.85875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30869e+04 -3.03281e+03 -1.48219e+05 5.40416e+02 -1.36069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50016e+04 -8.10678e+04 1.19654e+04 3.02809e+02 3.86958e+02 Constr. rmsd 3.29240e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2894999 vol min/aver 0.300! load imb.: force 7.7% pme mesh/force 1.181 Step Time 2895000 5790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22660e+03 2.39662e+04 1.70302e+04 1.78430e+02 2.81816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32577e+04 -2.34923e+03 -1.48143e+05 5.49686e+02 -1.34981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56163e+04 -7.93642e+04 1.18752e+04 3.06194e+02 -4.34374e+02 Constr. rmsd 3.31388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2899999 vol min/aver 0.300! load imb.: force 9.6% pme mesh/force 1.206 Step Time 2900000 5800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41809e+03 2.42675e+04 1.69464e+04 1.87533e+02 2.84911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35687e+04 -2.64946e+03 -1.47615e+05 6.19299e+02 -1.34546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61960e+04 -7.83496e+04 1.21296e+04 3.09385e+02 4.92001e+02 Constr. rmsd 3.50816e-06 DD step 2904999 vol min/aver 0.310 load imb.: force 5.9% pme mesh/force 1.247 Step Time 2905000 5810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24948e+03 2.41810e+04 1.69426e+04 1.89575e+02 2.91525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32823e+04 -2.05133e+03 -1.48782e+05 5.61921e+02 -1.35076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53478e+04 -7.97279e+04 1.21144e+04 3.04715e+02 2.17274e+02 Constr. rmsd 3.14871e-06 DD step 2909999 vol min/aver 0.347 load imb.: force 6.4% pme mesh/force 1.194 Step Time 2910000 5820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36473e+03 2.36877e+04 1.69598e+04 1.73519e+02 2.83475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39380e+04 -2.05918e+03 -1.48234e+05 5.99212e+02 -1.35611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43478e+04 -8.12637e+04 1.22043e+04 2.99210e+02 -5.94793e+01 Constr. rmsd 3.43740e-06 DD step 2914999 vol min/aver 0.315 load imb.: force 4.8% pme mesh/force 1.204 Step Time 2915000 5830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25030e+03 2.42804e+04 1.70506e+04 1.74488e+02 2.79260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36812e+04 -2.58357e+03 -1.47636e+05 6.12454e+02 -1.34740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58779e+04 -7.88617e+04 1.22417e+04 3.07634e+02 1.45008e+02 Constr. rmsd 3.24290e-06 DD step 2919999 vol min/aver 0.332 load imb.: force 7.3% pme mesh/force 1.188 Step Time 2920000 5840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35448e+03 2.39967e+04 1.70513e+04 1.69359e+02 2.79011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33915e+04 -2.74075e+03 -1.47408e+05 5.37095e+02 -1.34641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55952e+04 -7.90463e+04 1.26400e+04 3.06077e+02 -2.41460e+02 Constr. rmsd 3.31329e-06 DD step 2924999 vol min/aver 0.341 load imb.: force 5.2% pme mesh/force 1.220 Step Time 2925000 5850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31755e+03 2.42305e+04 1.67792e+04 1.57641e+02 2.79198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37795e+04 -2.60335e+03 -1.47845e+05 5.72941e+02 -1.35378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49114e+04 -8.04661e+04 1.27380e+04 3.02313e+02 2.86795e+02 Constr. rmsd 3.29439e-06 DD step 2929999 vol min/aver 0.330 load imb.: force 10.2% pme mesh/force 1.211 Step Time 2930000 5860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07404e+03 2.41665e+04 1.69309e+04 2.14544e+02 2.92993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39846e+04 -2.31548e+03 -1.48220e+05 5.83283e+02 -1.35621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48109e+04 -8.08104e+04 1.28651e+04 3.01759e+02 5.37553e+02 Constr. rmsd 2.95321e-06 DD step 2934999 vol min/aver 0.355 load imb.: force 6.7% pme mesh/force 1.232 Step Time 2935000 5870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28475e+03 2.42703e+04 1.68862e+04 1.75219e+02 2.70414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36279e+04 -2.50711e+03 -1.48461e+05 5.78959e+02 -1.35696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51296e+04 -8.05666e+04 1.31366e+04 3.03514e+02 -1.56046e+02 Constr. rmsd 3.24871e-06 DD step 2939999 vol min/aver 0.344 load imb.: force 9.3% pme mesh/force 1.247 Step Time 2940000 5880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41171e+03 2.37461e+04 1.70150e+04 1.75174e+02 2.84372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38342e+04 -2.17787e+03 -1.48333e+05 5.78520e+02 -1.35575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52868e+04 -8.02884e+04 1.31885e+04 3.04379e+02 1.51364e+02 Constr. rmsd 3.11327e-06 DD step 2944999 vol min/aver 0.337 load imb.: force 6.8% pme mesh/force 1.224 Step Time 2945000 5890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39480e+03 2.43714e+04 1.70764e+04 1.95734e+02 2.75599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36422e+04 -1.97760e+03 -1.48495e+05 6.05296e+02 -1.34715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57110e+04 -7.90039e+04 1.34657e+04 3.06715e+02 4.43624e+02 Constr. rmsd 3.27106e-06 DD step 2949999 vol min/aver 0.372 load imb.: force 6.9% pme mesh/force 1.199 Step Time 2950000 5900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40785e+03 2.39746e+04 1.68511e+04 1.73103e+02 2.79057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37880e+04 -2.87051e+03 -1.47941e+05 5.70818e+02 -1.35832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45479e+04 -8.12839e+04 1.36507e+04 3.00311e+02 -1.44204e+01 Constr. rmsd 3.09754e-06 DD step 2954999 vol min/aver 0.335 load imb.: force 8.4% pme mesh/force 1.167 Step Time 2955000 5910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53709e+03 2.38524e+04 1.69835e+04 1.45943e+02 2.79717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37558e+04 -1.57148e+03 -1.49023e+05 5.87088e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56118e+04 -7.98353e+04 1.37498e+04 3.06168e+02 -1.07665e+02 Constr. rmsd 3.22368e-06 DD step 2959999 vol min/aver 0.361 load imb.: force 8.8% pme mesh/force 1.169 Step Time 2960000 5920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48853e+03 2.38913e+04 1.69568e+04 1.90528e+02 2.84660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37970e+04 -2.29371e+03 -1.48138e+05 5.87758e+02 -1.35267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57883e+04 -7.94785e+04 1.39833e+04 3.07141e+02 -6.90742e+01 Constr. rmsd 3.14888e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2964999 vol min/aver 0.471! load imb.: force 8.7% pme mesh/force 1.203 Step Time 2965000 5930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28172e+03 2.40351e+04 1.69808e+04 1.55056e+02 2.86569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38694e+04 -2.50409e+03 -1.47944e+05 5.88651e+02 -1.35410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43977e+04 -8.10127e+04 1.38551e+04 2.99485e+02 -4.41638e+01 Constr. rmsd 3.24166e-06 DD step 2969999 vol min/aver 0.378 load imb.: force 30.1% pme mesh/force 1.016 Step Time 2970000 5940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35201e+03 2.40296e+04 1.69421e+04 1.64949e+02 2.91079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36431e+04 -2.12093e+03 -1.48314e+05 5.54559e+02 -1.35124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48510e+04 -8.02728e+04 1.42197e+04 3.01980e+02 3.20969e+02 Constr. rmsd 3.13039e-06 DD step 2974999 vol min/aver 0.424 load imb.: force 6.3% pme mesh/force 1.370 Step Time 2975000 5950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34887e+03 2.38566e+04 1.68120e+04 2.16354e+02 2.85341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37685e+04 -2.27873e+03 -1.48683e+05 5.69797e+02 -1.36074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56147e+04 -8.04589e+04 1.43469e+04 3.06184e+02 -3.63830e+02 Constr. rmsd 3.17037e-06 DD step 2979999 vol min/aver 0.379 load imb.: force 8.0% pme mesh/force 1.175 Step Time 2980000 5960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18704e+03 2.43472e+04 1.68908e+04 1.60209e+02 2.91801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34738e+04 -2.41262e+03 -1.48024e+05 5.93465e+02 -1.34814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.38065e+04 -8.10075e+04 1.45848e+04 2.96230e+02 7.46920e+01 Constr. rmsd 3.10951e-06 DD step 2984999 vol min/aver 0.354 load imb.: force 5.0% pme mesh/force 1.217 Step Time 2985000 5970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38751e+03 2.38990e+04 1.68252e+04 1.54583e+02 2.87121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37619e+04 -2.23616e+03 -1.48110e+05 5.96002e+02 -1.35375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52632e+04 -8.01117e+04 1.46900e+04 3.04249e+02 1.67907e+02 Constr. rmsd 3.20645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2989999 vol min/aver 0.398! load imb.: force 9.9% pme mesh/force 1.196 Step Time 2990000 5980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35714e+03 2.37753e+04 1.69166e+04 1.79271e+02 2.87276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37370e+04 -1.60543e+03 -1.48512e+05 5.76886e+02 -1.35176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50654e+04 -8.01108e+04 1.47146e+04 3.03161e+02 -2.42640e+02 Constr. rmsd 3.28039e-06 DD step 2994999 vol min/aver 0.420 load imb.: force 5.5% pme mesh/force 1.194 Step Time 2995000 5990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39742e+03 2.40878e+04 1.70900e+04 1.47461e+02 2.87310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38713e+04 -2.17314e+03 -1.48202e+05 5.72711e+02 -1.35078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49293e+04 -8.01484e+04 1.50204e+04 3.02411e+02 -1.87580e+02 Constr. rmsd 3.20080e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 2999999 vol min/aver 0.325! load imb.: force 6.9% pme mesh/force 1.192 Step Time 3000000 6000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41401e+03 2.40860e+04 1.70020e+04 1.60593e+02 2.86201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38414e+04 -2.64145e+03 -1.47268e+05 5.73844e+02 -1.34653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48346e+04 -7.98181e+04 1.51608e+04 3.01890e+02 -2.77025e+02 Constr. rmsd 3.20477e-06 DD step 3004999 vol min/aver 0.331 load imb.: force 7.3% pme mesh/force 1.186 Step Time 3005000 6010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48470e+03 2.39320e+04 1.68660e+04 1.89387e+02 2.81092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36696e+04 -2.17126e+03 -1.47752e+05 5.87892e+02 -1.34722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47445e+04 -7.99780e+04 1.53746e+04 3.01394e+02 8.51517e+00 Constr. rmsd 3.20665e-06 DD step 3009999 vol min/aver 0.327 load imb.: force 6.7% pme mesh/force 1.235 Step Time 3010000 6020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21841e+03 2.38627e+04 1.70183e+04 1.91596e+02 2.79582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35456e+04 -1.84907e+03 -1.48645e+05 5.84812e+02 -1.35369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40861e+04 -8.12824e+04 1.52832e+04 2.97769e+02 -1.16502e+02 Constr. rmsd 3.09910e-06 DD step 3014999 vol min/aver 0.337 load imb.: force 7.3% pme mesh/force 1.277 Step Time 3015000 6030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29702e+03 2.38100e+04 1.70463e+04 1.70578e+02 2.93457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35455e+04 -2.43049e+03 -1.47754e+05 5.71269e+02 -1.34900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53467e+04 -7.95533e+04 1.56203e+04 3.04709e+02 2.57329e+02 Constr. rmsd 3.17446e-06 DD step 3019999 vol min/aver 0.361 load imb.: force 11.1% pme mesh/force 1.266 Step Time 3020000 6040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49047e+03 2.41291e+04 1.68752e+04 1.99352e+02 2.81351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39248e+04 -2.39010e+03 -1.47545e+05 5.73857e+02 -1.34778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55372e+04 -7.92411e+04 1.55472e+04 3.05758e+02 3.44044e+02 Constr. rmsd 3.24700e-06 DD step 3024999 vol min/aver 0.318 load imb.: force 6.3% pme mesh/force 1.252 Step Time 3025000 6050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23250e+03 2.35595e+04 1.68214e+04 1.92283e+02 2.87840e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36571e+04 -2.14417e+03 -1.49098e+05 5.53282e+02 -1.36662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.35882e+04 -8.30735e+04 1.56626e+04 2.95028e+02 4.86481e+01 Constr. rmsd 2.99097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3029999 vol min/aver 0.363! load imb.: force 10.0% pme mesh/force 1.231 Step Time 3030000 6060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43665e+03 2.39665e+04 1.67089e+04 1.50875e+02 2.83455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34231e+04 -2.79382e+03 -1.48038e+05 5.70945e+02 -1.35586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49433e+04 -8.06428e+04 1.60882e+04 3.02489e+02 2.41686e+02 Constr. rmsd 3.14938e-06 DD step 3034999 vol min/aver 0.341 load imb.: force 7.3% pme mesh/force 1.236 Step Time 3035000 6070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20686e+03 2.38894e+04 1.68881e+04 1.91365e+02 2.84103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40689e+04 -2.37473e+03 -1.47192e+05 5.36926e+02 -1.35081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50863e+04 -7.99952e+04 1.60696e+04 3.03275e+02 1.02977e+02 Constr. rmsd 3.12573e-06 DD step 3039999 vol min/aver 0.361 load imb.: force 6.6% pme mesh/force 1.169 Step Time 3040000 6080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43625e+03 2.39687e+04 1.67413e+04 1.66795e+02 2.80336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37459e+04 -2.91164e+03 -1.47031e+05 5.47272e+02 -1.35024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50535e+04 -7.99710e+04 1.62193e+04 3.03095e+02 -3.61839e+02 Constr. rmsd 3.10757e-06 DD step 3044999 vol min/aver 0.342 load imb.: force 5.5% pme mesh/force 1.218 Step Time 3045000 6090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28067e+03 2.43563e+04 1.68937e+04 1.40594e+02 2.70215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37557e+04 -2.38159e+03 -1.48434e+05 6.01139e+02 -1.35597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49500e+04 -8.06469e+04 1.64291e+04 3.02525e+02 -3.02924e+02 Constr. rmsd 2.99357e-06 DD step 3049999 vol min/aver 0.325 load imb.: force 7.4% pme mesh/force 1.193 Step Time 3050000 6100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40685e+03 2.39762e+04 1.68160e+04 1.75926e+02 2.84936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37114e+04 -2.81380e+03 -1.47718e+05 5.98640e+02 -1.35421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56587e+04 -7.97621e+04 1.68047e+04 3.06427e+02 -2.46874e+01 Constr. rmsd 3.17676e-06 DD step 3054999 vol min/aver 0.313 load imb.: force 7.5% pme mesh/force 1.166 Step Time 3055000 6110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33250e+03 2.40459e+04 1.68162e+04 1.40934e+02 2.81587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37586e+04 -2.39800e+03 -1.47786e+05 5.45718e+02 -1.35246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49121e+04 -8.03336e+04 1.69449e+04 3.02317e+02 5.72508e+02 Constr. rmsd 3.14299e-06 DD step 3059999 vol min/aver 0.309 load imb.: force 7.8% pme mesh/force 1.206 Step Time 3060000 6120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52170e+03 2.40537e+04 1.70385e+04 1.56654e+02 2.78686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34904e+04 -2.74212e+03 -1.48148e+05 5.66821e+02 -1.35256e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48561e+04 -8.03998e+04 1.70400e+04 3.02008e+02 -4.05119e+02 Constr. rmsd 3.01925e-06 DD step 3064999 vol min/aver 0.315 load imb.: force 7.6% pme mesh/force 1.209 Step Time 3065000 6130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52226e+03 2.38318e+04 1.70543e+04 1.85481e+02 2.83672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33174e+04 -2.29226e+03 -1.48188e+05 5.68846e+02 -1.34799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51062e+04 -7.96924e+04 1.68926e+04 3.03385e+02 -4.52674e+02 Constr. rmsd 3.10444e-06 DD step 3069999 vol min/aver 0.323 load imb.: force 9.3% pme mesh/force 1.277 Step Time 3070000 6140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45844e+03 2.37996e+04 1.70002e+04 1.66460e+02 2.78548e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31594e+04 -1.70337e+03 -1.49195e+05 5.67426e+02 -1.35280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54058e+04 -7.98742e+04 1.73419e+04 3.05034e+02 -2.40138e+01 Constr. rmsd 3.25312e-06 DD step 3074999 vol min/aver 0.329 load imb.: force 4.1% pme mesh/force 1.202 Step Time 3075000 6150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28268e+03 2.40987e+04 1.69481e+04 1.55283e+02 2.64109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36745e+04 -3.07726e+03 -1.47871e+05 6.10072e+02 -1.35887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45848e+04 -8.13019e+04 1.74787e+04 3.00515e+02 -4.99515e+02 Constr. rmsd 3.16860e-06 DD step 3079999 vol min/aver 0.362 load imb.: force 4.5% pme mesh/force 1.196 Step Time 3080000 6160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21753e+03 2.39769e+04 1.66842e+04 1.58490e+02 2.83237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34070e+04 -2.29672e+03 -1.49131e+05 6.42477e+02 -1.36323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52800e+04 -8.10426e+04 1.77867e+04 3.04342e+02 3.68135e+02 Constr. rmsd 3.28137e-06 DD step 3084999 vol min/aver 0.340 load imb.: force 7.0% pme mesh/force 1.183 Step Time 3085000 6170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46033e+03 2.39624e+04 1.68208e+04 1.20326e+02 2.80333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35164e+04 -1.90694e+03 -1.48509e+05 5.62619e+02 -1.35203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47013e+04 -8.05018e+04 1.79141e+04 3.01156e+02 4.65376e+01 Constr. rmsd 3.26567e-06 DD step 3089999 vol min/aver 0.351 load imb.: force 6.7% pme mesh/force 1.211 Step Time 3090000 6180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32409e+03 2.39127e+04 1.67759e+04 1.33002e+02 2.87334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35663e+04 -2.54230e+03 -1.48672e+05 5.24217e+02 -1.36237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52518e+04 -8.09851e+04 1.80719e+04 3.04186e+02 -2.13195e+02 Constr. rmsd 3.25926e-06 DD step 3094999 vol min/aver 0.323 load imb.: force 9.4% pme mesh/force 1.209 Step Time 3095000 6190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34788e+03 2.41042e+04 1.70457e+04 1.82529e+02 2.87987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34296e+04 -1.33380e+03 -1.49548e+05 5.62401e+02 -1.35189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56282e+04 -7.95611e+04 1.83532e+04 3.06259e+02 7.73361e+02 Constr. rmsd 3.29553e-06 DD step 3099999 vol min/aver 0.320 load imb.: force 5.0% pme mesh/force 1.206 Step Time 3100000 6200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37766e+03 2.40361e+04 1.68634e+04 1.33737e+02 2.86966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36327e+04 -2.13082e+03 -1.48886e+05 5.80567e+02 -1.35789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51041e+04 -8.06845e+04 1.82910e+04 3.03373e+02 -7.17257e+01 Constr. rmsd 3.13868e-06 DD step 3104999 vol min/aver 0.316 load imb.: force 10.2% pme mesh/force 1.413 Step Time 3105000 6210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52326e+03 2.40670e+04 1.68553e+04 1.71878e+02 2.89208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37266e+04 -2.17612e+03 -1.48385e+05 5.64321e+02 -1.35213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49329e+04 -8.02806e+04 1.84718e+04 3.02431e+02 1.73755e+02 Constr. rmsd 3.11415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3109999 vol min/aver 0.308! load imb.: force 6.4% pme mesh/force 1.210 Step Time 3110000 6220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22626e+03 2.39260e+04 1.69536e+04 1.87605e+02 2.86947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36526e+04 -1.35108e+03 -1.49049e+05 5.80710e+02 -1.35309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52261e+04 -8.00826e+04 1.86028e+04 3.04046e+02 8.37246e+01 Constr. rmsd 3.07795e-06 DD step 3114999 vol min/aver 0.346 load imb.: force 7.1% pme mesh/force 1.241 Step Time 3115000 6230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23399e+03 2.40682e+04 1.66741e+04 1.84770e+02 2.88121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39292e+04 -2.45640e+03 -1.47004e+05 5.69885e+02 -1.34777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58021e+04 -7.89753e+04 1.84442e+04 3.07217e+02 3.74981e+02 Constr. rmsd 3.34195e-06 DD step 3119999 vol min/aver 0.333 load imb.: force 6.9% pme mesh/force 1.334 Step Time 3120000 6240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37826e+03 2.41113e+04 1.65793e+04 1.76396e+02 2.92063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36515e+04 -1.84921e+03 -1.48161e+05 5.72691e+02 -1.34923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51885e+04 -7.97342e+04 1.86523e+04 3.03838e+02 9.20319e+01 Constr. rmsd 3.12431e-06 DD step 3124999 vol min/aver 0.369 load imb.: force 12.2% pme mesh/force 1.169 Step Time 3125000 6250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39684e+03 2.43056e+04 1.68709e+04 1.62540e+02 2.85089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37303e+04 -2.94700e+03 -1.47602e+05 5.66893e+02 -1.35126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49089e+04 -8.02167e+04 1.89546e+04 3.02299e+02 -1.43849e+02 Constr. rmsd 3.11968e-06 DD step 3129999 vol min/aver 0.404 load imb.: force 6.7% pme mesh/force 1.203 Step Time 3130000 6260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52783e+03 2.38250e+04 1.68430e+04 1.41143e+02 2.85232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35569e+04 -1.81017e+03 -1.48756e+05 5.44826e+02 -1.35389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50516e+04 -8.03375e+04 1.93408e+04 3.03085e+02 7.19043e+02 Constr. rmsd 3.02119e-06 DD step 3134999 vol min/aver 0.355 load imb.: force 5.2% pme mesh/force 1.189 Step Time 3135000 6270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47186e+03 2.43003e+04 1.66867e+04 1.53167e+02 2.84973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36524e+04 -1.97386e+03 -1.47706e+05 5.43851e+02 -1.34327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61845e+04 -7.81423e+04 1.92340e+04 3.09322e+02 -5.62814e+02 Constr. rmsd 3.18824e-06 DD step 3139999 vol min/aver 0.356 load imb.: force 5.3% pme mesh/force 1.200 Step Time 3140000 6280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52578e+03 2.39432e+04 1.67949e+04 1.60611e+02 2.78166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36975e+04 -2.36450e+03 -1.47883e+05 6.03847e+02 -1.35135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49830e+04 -8.01523e+04 1.94243e+04 3.02707e+02 -5.17085e+02 Constr. rmsd 3.19254e-06 DD step 3144999 vol min/aver 0.370 load imb.: force 8.8% pme mesh/force 1.219 Step Time 3145000 6290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32858e+03 2.38489e+04 1.67852e+04 1.46620e+02 2.76735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35029e+04 -2.04049e+03 -1.48796e+05 5.94891e+02 -1.35868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54617e+04 -8.04058e+04 1.96196e+04 3.05342e+02 1.73046e+02 Constr. rmsd 3.24343e-06 DD step 3149999 vol min/aver 0.348 load imb.: force 8.1% pme mesh/force 1.245 Step Time 3150000 6300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30214e+03 2.41973e+04 1.66617e+04 1.35040e+02 2.82845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36325e+04 -2.35130e+03 -1.48326e+05 5.91916e+02 -1.35593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53994e+04 -8.01938e+04 1.96662e+04 3.04999e+02 -2.22069e+02 Constr. rmsd 3.17934e-06 DD step 3154999 vol min/aver 0.376 load imb.: force 5.5% pme mesh/force 1.222 Step Time 3155000 6310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50629e+03 2.39785e+04 1.68099e+04 1.94523e+02 2.81826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32981e+04 -2.21807e+03 -1.48381e+05 5.63566e+02 -1.35026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55649e+04 -7.94608e+04 1.97522e+04 3.05911e+02 -2.04673e+02 Constr. rmsd 3.16062e-06 DD step 3159999 vol min/aver 0.357 load imb.: force 6.1% pme mesh/force 1.278 Step Time 3160000 6320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29603e+03 2.42047e+04 1.66247e+04 1.42076e+02 2.86952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33333e+04 -2.08740e+03 -1.48988e+05 5.19593e+02 -1.35752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52187e+04 -8.05337e+04 2.02209e+04 3.04004e+02 3.78342e+00 Constr. rmsd 3.08147e-06 DD step 3164999 vol min/aver 0.352 load imb.: force 10.5% pme mesh/force 1.314 Step Time 3165000 6330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34053e+03 2.37988e+04 1.66965e+04 1.77894e+02 2.83571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34060e+04 -2.10565e+03 -1.48579e+05 5.95525e+02 -1.35646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46824e+04 -8.09635e+04 2.03279e+04 3.01052e+02 -5.59105e+01 Constr. rmsd 3.07462e-06 DD step 3169999 vol min/aver 0.337 load imb.: force 5.0% pme mesh/force 1.247 Step Time 3170000 6340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46303e+03 2.40990e+04 1.66836e+04 1.12524e+02 2.74253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35127e+04 -1.92143e+03 -1.48626e+05 5.77155e+02 -1.35382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55695e+04 -7.98127e+04 2.04223e+04 3.05936e+02 1.29879e+02 Constr. rmsd 3.32764e-06 DD step 3174999 vol min/aver 0.362 load imb.: force 5.6% pme mesh/force 1.231 Step Time 3175000 6350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31077e+03 2.41528e+04 1.68021e+04 1.34839e+02 2.70134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39548e+04 -1.84212e+03 -1.49492e+05 5.64655e+02 -1.36622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48775e+04 -8.17449e+04 2.07393e+04 3.02126e+02 1.35408e+00 Constr. rmsd 3.06873e-06 DD step 3179999 vol min/aver 0.389 load imb.: force 5.5% pme mesh/force 1.222 Step Time 3180000 6360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48130e+03 2.38760e+04 1.64983e+04 1.58911e+02 2.74491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34256e+04 -2.24182e+03 -1.48977e+05 5.95781e+02 -1.36289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53506e+04 -8.09382e+04 2.08074e+04 3.04731e+02 -3.87788e+02 Constr. rmsd 3.20636e-06 DD step 3184999 vol min/aver 0.377 load imb.: force 7.5% pme mesh/force 1.183 Step Time 3185000 6370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50106e+03 2.43393e+04 1.66935e+04 1.53004e+02 2.88445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32076e+04 -2.22680e+03 -1.48243e+05 5.48224e+02 -1.34558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56086e+04 -7.89496e+04 2.08409e+04 3.06151e+02 2.18530e+02 Constr. rmsd 3.09299e-06 DD step 3189999 vol min/aver 0.327 load imb.: force 5.5% pme mesh/force 1.212 Step Time 3190000 6380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40536e+03 2.40580e+04 1.68059e+04 1.61055e+02 2.78905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33772e+04 -2.21609e+03 -1.48847e+05 5.95499e+02 -1.35625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43976e+04 -8.12276e+04 2.10260e+04 2.99484e+02 -1.55297e+02 Constr. rmsd 3.14194e-06 DD step 3194999 vol min/aver 0.350 load imb.: force 6.2% pme mesh/force 1.247 Step Time 3195000 6390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30791e+03 2.40865e+04 1.68126e+04 1.60975e+02 2.81855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35825e+04 -2.28057e+03 -1.48792e+05 5.99490e+02 -1.35869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47919e+04 -8.10767e+04 2.10938e+04 3.01655e+02 -8.44630e+01 Constr. rmsd 3.26935e-06 DD step 3199999 vol min/aver 0.353 load imb.: force 9.5% pme mesh/force 1.199 Step Time 3200000 6400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31465e+03 2.37523e+04 1.67318e+04 1.53500e+02 2.79329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33760e+04 -2.41690e+03 -1.48823e+05 5.56695e+02 -1.36313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47012e+04 -8.16120e+04 2.13998e+04 3.01155e+02 -1.40258e+02 Constr. rmsd 3.16126e-06 Writing checkpoint, step 3202200 at Tue Mar 7 21:12:19 2023 DD step 3204999 vol min/aver 0.410 load imb.: force 8.3% pme mesh/force 1.222 Step Time 3205000 6410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18158e+03 2.37534e+04 1.70555e+04 2.01713e+02 2.88391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34332e+04 -1.99440e+03 -1.48890e+05 5.86446e+02 -1.35655e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52594e+04 -8.03960e+04 2.17026e+04 3.04228e+02 1.77432e+02 Constr. rmsd 3.19851e-06 DD step 3209999 vol min/aver 0.346 load imb.: force 8.2% pme mesh/force 1.244 Step Time 3210000 6420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46777e+03 2.37988e+04 1.65449e+04 1.68810e+02 2.81117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32123e+04 -2.23877e+03 -1.48791e+05 5.62659e+02 -1.35888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55737e+04 -8.03142e+04 2.18632e+04 3.05959e+02 -2.60237e+02 Constr. rmsd 3.26940e-06 DD step 3214999 vol min/aver 0.379 load imb.: force 5.1% pme mesh/force 1.196 Step Time 3215000 6430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50091e+03 2.41333e+04 1.67824e+04 2.03958e+02 2.81480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36024e+04 -1.79542e+03 -1.49004e+05 6.10330e+02 -1.35356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52238e+04 -8.01320e+04 2.21112e+04 3.04033e+02 2.91594e+02 Constr. rmsd 3.21762e-06 DD step 3219999 vol min/aver 0.365 load imb.: force 5.8% pme mesh/force 1.207 Step Time 3220000 6440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31946e+03 2.39141e+04 1.67491e+04 1.57494e+02 2.80919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33386e+04 -1.81529e+03 -1.49405e+05 6.26915e+02 -1.35982e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49895e+04 -8.09930e+04 2.21735e+04 3.02743e+02 5.49278e+02 Constr. rmsd 3.27183e-06 DD step 3224999 vol min/aver 0.346 load imb.: force 11.9% pme mesh/force 1.221 Step Time 3225000 6450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23279e+03 2.44141e+04 1.66500e+04 2.01493e+02 2.74842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34625e+04 -1.73311e+03 -1.50348e+05 5.85054e+02 -1.36712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51739e+04 -8.15377e+04 2.21811e+04 3.03758e+02 -6.03239e+01 Constr. rmsd 3.18786e-06 DD step 3229999 vol min/aver 0.355 load imb.: force 5.0% pme mesh/force 1.196 Step Time 3230000 6460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40054e+03 2.38458e+04 1.66568e+04 1.73209e+02 2.77920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35086e+04 -2.09239e+03 -1.48470e+05 6.32191e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56963e+04 -7.98867e+04 2.22202e+04 3.06634e+02 -1.37675e+02 Constr. rmsd 3.25223e-06 DD step 3234999 vol min/aver 0.374 load imb.: force 6.5% pme mesh/force 1.200 Step Time 3235000 6470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27356e+03 2.44222e+04 1.69566e+04 1.84169e+02 2.82467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39951e+04 -2.24512e+03 -1.48204e+05 6.26284e+02 -1.35156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56126e+04 -7.95437e+04 2.24929e+04 3.06173e+02 2.06406e+02 Constr. rmsd 3.13510e-06 DD step 3239999 vol min/aver 0.331 load imb.: force 9.9% pme mesh/force 1.482 Step Time 3240000 6480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37031e+03 2.37727e+04 1.67835e+04 1.79291e+02 2.85023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35426e+04 -2.00726e+03 -1.49141e+05 5.64876e+02 -1.36171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49084e+04 -8.12621e+04 2.25345e+04 3.02296e+02 2.54262e+02 Constr. rmsd 3.05343e-06 DD step 3244999 vol min/aver 0.396 load imb.: force 7.0% pme mesh/force 1.190 Step Time 3245000 6490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48798e+03 2.39243e+04 1.68443e+04 1.61001e+02 2.78600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35245e+04 -2.23347e+03 -1.49181e+05 5.55223e+02 -1.36181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51903e+04 -8.09902e+04 2.28802e+04 3.03848e+02 -4.87210e+02 Constr. rmsd 3.39687e-06 DD step 3249999 vol min/aver 0.304 load imb.: force 7.3% pme mesh/force 1.228 Step Time 3250000 6500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47756e+03 2.36827e+04 1.66215e+04 1.60454e+02 2.73414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36306e+04 -2.38589e+03 -1.48278e+05 5.98964e+02 -1.36019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51224e+04 -8.08967e+04 2.28246e+04 3.03474e+02 -8.54832e+01 Constr. rmsd 3.26708e-06 DD step 3254999 vol min/aver 0.340 load imb.: force 7.6% pme mesh/force 1.213 Step Time 3255000 6510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54805e+03 2.37751e+04 1.67364e+04 1.82656e+02 2.74951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32798e+04 -2.47933e+03 -1.48521e+05 5.57140e+02 -1.35731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51903e+04 -8.05410e+04 2.30340e+04 3.03848e+02 -9.39520e+01 Constr. rmsd 3.27085e-06 DD step 3259999 vol min/aver 0.349 load imb.: force 5.7% pme mesh/force 1.210 Step Time 3260000 6520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28050e+03 2.39731e+04 1.67331e+04 2.21462e+02 2.89110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33392e+04 -2.24077e+03 -1.49147e+05 5.33030e+02 -1.36095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51084e+04 -8.09866e+04 2.34089e+04 3.03397e+02 6.97017e+02 Constr. rmsd 3.26480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3264999 vol min/aver 0.320! load imb.: force 7.0% pme mesh/force 1.195 Step Time 3265000 6530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28043e+03 2.42157e+04 1.66819e+04 1.42531e+02 2.82791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34407e+04 -2.67800e+03 -1.49045e+05 5.57122e+02 -1.36458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51955e+04 -8.12628e+04 2.35221e+04 3.03877e+02 -8.27093e+01 Constr. rmsd 3.02167e-06 DD step 3269999 vol min/aver 0.332 load imb.: force 6.7% pme mesh/force 1.235 Step Time 3270000 6540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39864e+03 2.37793e+04 1.67637e+04 1.80936e+02 2.85972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37394e+04 -2.33990e+03 -1.49147e+05 5.60168e+02 -1.36684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44688e+04 -8.22155e+04 2.34842e+04 2.99876e+02 -2.50882e+02 Constr. rmsd 3.38795e-06 DD step 3274999 vol min/aver 0.310 load imb.: force 9.1% pme mesh/force 1.139 Step Time 3275000 6550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41271e+03 2.40520e+04 1.69432e+04 1.46304e+02 2.88476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38283e+04 -2.26798e+03 -1.48391e+05 6.15038e+02 -1.35434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54335e+04 -8.00001e+04 2.36694e+04 3.05187e+02 1.88453e+02 Constr. rmsd 3.19825e-06 DD step 3279999 vol min/aver 0.313 load imb.: force 9.0% pme mesh/force 1.313 Step Time 3280000 6560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52306e+03 2.42281e+04 1.67969e+04 1.90903e+02 2.86924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36139e+04 -1.80976e+03 -1.48642e+05 5.97015e+02 -1.34860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53571e+04 -7.95033e+04 2.39186e+04 3.04766e+02 5.32761e+02 Constr. rmsd 3.29297e-06 DD step 3284999 vol min/aver 0.328 load imb.: force 6.8% pme mesh/force 1.180 Step Time 3285000 6570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26094e+03 2.38023e+04 1.69129e+04 1.89412e+02 2.88681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37112e+04 -2.64348e+03 -1.48732e+05 5.65772e+02 -1.36468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43351e+04 -8.21330e+04 2.39132e+04 2.99140e+02 5.27526e+01 Constr. rmsd 2.93377e-06 DD step 3289999 vol min/aver 0.355 load imb.: force 8.0% pme mesh/force 1.253 Step Time 3290000 6580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26915e+03 2.41239e+04 1.68134e+04 1.71486e+02 2.79282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35997e+04 -2.88924e+03 -1.47086e+05 5.91094e+02 -1.34813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48075e+04 -8.00057e+04 2.39633e+04 3.01741e+02 -6.02088e+02 Constr. rmsd 3.13758e-06 DD step 3294999 vol min/aver 0.356 load imb.: force 5.8% pme mesh/force 1.174 Step Time 3295000 6590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36296e+03 2.37517e+04 1.67677e+04 1.49277e+02 2.76988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33247e+04 -2.35266e+03 -1.48500e+05 6.27709e+02 -1.35748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50462e+04 -8.07018e+04 2.42547e+04 3.03055e+02 -1.43313e+02 Constr. rmsd 3.21434e-06 DD step 3299999 vol min/aver 0.330 load imb.: force 7.4% pme mesh/force 1.194 Step Time 3300000 6600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52070e+03 2.44713e+04 1.68099e+04 1.38864e+02 2.68278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38047e+04 -2.40803e+03 -1.47611e+05 5.93623e+02 -1.34607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61151e+04 -7.84918e+04 2.44770e+04 3.08939e+02 -1.48307e+02 Constr. rmsd 3.32047e-06 DD step 3304999 vol min/aver 0.336 load imb.: force 10.5% pme mesh/force 1.197 Step Time 3305000 6610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42918e+03 2.42106e+04 1.68574e+04 1.62346e+02 2.81316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37005e+04 -2.36864e+03 -1.48950e+05 5.78453e+02 -1.35968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41709e+04 -8.17975e+04 2.45379e+04 2.98236e+02 -1.85893e+02 Constr. rmsd 3.01987e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3309999 vol min/aver 0.314! load imb.: force 6.1% pme mesh/force 1.177 Step Time 3310000 6620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40701e+03 2.42638e+04 1.68224e+04 1.53422e+02 2.75020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37390e+04 -2.76300e+03 -1.48043e+05 6.01966e+02 -1.35546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49590e+04 -8.05868e+04 2.46828e+04 3.02574e+02 -2.78062e+02 Constr. rmsd 3.06318e-06 DD step 3314999 vol min/aver 0.324 load imb.: force 8.7% pme mesh/force 1.409 Step Time 3315000 6630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33727e+03 2.44669e+04 1.66492e+04 1.39362e+02 2.89358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33922e+04 -2.27086e+03 -1.48704e+05 5.63437e+02 -1.35317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46376e+04 -8.06799e+04 2.48785e+04 3.00805e+02 2.27286e+02 Constr. rmsd 3.18947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3319999 vol min/aver 0.320! load imb.: force 5.3% pme mesh/force 1.204 Step Time 3320000 6640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36794e+03 2.38707e+04 1.68189e+04 1.52224e+02 2.80565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35592e+04 -2.42247e+03 -1.48846e+05 5.90378e+02 -1.36222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52169e+04 -8.10051e+04 2.51517e+04 3.03995e+02 3.00002e+02 Constr. rmsd 3.15382e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3324999 vol min/aver 0.298! load imb.: force 6.7% pme mesh/force 1.281 Step Time 3325000 6650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17163e+03 2.37644e+04 1.68593e+04 1.93697e+02 2.84471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35923e+04 -2.37492e+03 -1.47937e+05 5.76976e+02 -1.35493e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43963e+04 -8.10968e+04 2.50914e+04 2.99477e+02 3.29246e+02 Constr. rmsd 3.19585e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3329999 vol min/aver 0.304! load imb.: force 5.5% pme mesh/force 1.216 Step Time 3330000 6660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46852e+03 2.37830e+04 1.67736e+04 1.58700e+02 2.85254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32391e+04 -2.26244e+03 -1.49319e+05 5.52283e+02 -1.36231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48737e+04 -8.13577e+04 2.54046e+04 3.02105e+02 -1.00210e+02 Constr. rmsd 3.13735e-06 DD step 3334999 vol min/aver 0.346 load imb.: force 5.8% pme mesh/force 1.230 Step Time 3335000 6670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53403e+03 2.40387e+04 1.68062e+04 1.73391e+02 2.77665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32186e+04 -2.27830e+03 -1.48576e+05 5.94167e+02 -1.35150e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45748e+04 -8.05752e+04 2.52075e+04 3.00459e+02 -4.09504e+02 Constr. rmsd 3.15595e-06 DD step 3339999 vol min/aver 0.307 load imb.: force 6.4% pme mesh/force 1.193 Step Time 3340000 6680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36514e+03 2.40837e+04 1.69124e+04 1.88912e+02 2.86953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32765e+04 -2.60168e+03 -1.47834e+05 5.62772e+02 -1.34729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48752e+04 -7.98541e+04 2.56374e+04 3.02113e+02 4.07622e+02 Constr. rmsd 3.18661e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3344999 vol min/aver 0.331! load imb.: force 22.6% pme mesh/force 1.038 Step Time 3345000 6690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41663e+03 2.40316e+04 1.66442e+04 1.74632e+02 2.80746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36099e+04 -2.16607e+03 -1.48395e+05 5.65082e+02 -1.35532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45854e+04 -8.09461e+04 2.57963e+04 3.00518e+02 4.25830e+02 Constr. rmsd 3.26231e-06 DD step 3349999 vol min/aver 0.297 load imb.: force 8.1% pme mesh/force 1.447 Step Time 3350000 6700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36645e+03 2.40778e+04 1.68899e+04 1.47555e+02 2.85536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36100e+04 -2.23960e+03 -1.48538e+05 5.77904e+02 -1.35473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50433e+04 -8.04297e+04 2.58452e+04 3.03039e+02 8.93351e+01 Constr. rmsd 3.34505e-06 DD step 3354999 vol min/aver 0.316 load imb.: force 5.8% pme mesh/force 1.243 Step Time 3355000 6710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24641e+03 2.37392e+04 1.70432e+04 1.68142e+02 2.87082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33442e+04 -2.17202e+03 -1.48998e+05 5.87717e+02 -1.35859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45010e+04 -8.13583e+04 2.60329e+04 3.00053e+02 -2.11770e+02 Constr. rmsd 2.95327e-06 DD step 3359999 vol min/aver 0.334 load imb.: force 6.4% pme mesh/force 1.250 Step Time 3360000 6720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39262e+03 2.41957e+04 1.66335e+04 1.76648e+02 2.82228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36610e+04 -2.17355e+03 -1.48240e+05 5.76529e+02 -1.35278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54694e+04 -7.98083e+04 2.62295e+04 3.05385e+02 2.40470e+02 Constr. rmsd 3.14697e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3364999 vol min/aver 0.334! load imb.: force 5.3% pme mesh/force 1.224 Step Time 3365000 6730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27865e+03 2.41586e+04 1.68067e+04 1.66603e+02 2.81879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33879e+04 -2.57371e+03 -1.48343e+05 5.90136e+02 -1.35485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54125e+04 -8.00723e+04 2.63520e+04 3.05071e+02 -2.74639e+02 Constr. rmsd 3.24768e-06 DD step 3369999 vol min/aver 0.326 load imb.: force 7.2% pme mesh/force 1.253 Step Time 3370000 6740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24432e+03 2.36780e+04 1.69898e+04 1.96121e+02 2.83996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39069e+04 -2.37611e+03 -1.48413e+05 5.68284e+02 -1.36179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57961e+04 -8.03833e+04 2.63396e+04 3.07184e+02 -3.80843e+01 Constr. rmsd 3.26469e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3374999 vol min/aver 0.303! load imb.: force 5.5% pme mesh/force 1.201 Step Time 3375000 6750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24882e+03 2.41624e+04 1.68849e+04 1.46158e+02 2.84102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36141e+04 -1.59638e+03 -1.49128e+05 6.02224e+02 -1.35453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48804e+04 -8.05724e+04 2.66500e+04 3.02142e+02 2.83533e+02 Constr. rmsd 3.13923e-06 DD step 3379999 vol min/aver 0.324 load imb.: force 6.4% pme mesh/force 1.228 Step Time 3380000 6760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28951e+03 2.40145e+04 1.66259e+04 1.94352e+02 2.78542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36836e+04 -2.64281e+03 -1.48870e+05 5.46043e+02 -1.36741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44418e+04 -8.22993e+04 2.71337e+04 2.99728e+02 2.14592e+02 Constr. rmsd 3.09576e-06 DD step 3384999 vol min/aver 0.332 load imb.: force 6.3% pme mesh/force 1.188 Step Time 3385000 6770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49542e+03 2.44508e+04 1.68591e+04 1.69152e+02 2.89809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35265e+04 -2.20760e+03 -1.48319e+05 6.21252e+02 -1.34559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49984e+04 -7.95609e+04 2.71189e+04 3.02792e+02 2.55502e+02 Constr. rmsd 3.14891e-06 DD step 3389999 vol min/aver 0.381 load imb.: force 6.5% pme mesh/force 1.240 Step Time 3390000 6780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42185e+03 2.40694e+04 1.66984e+04 1.67965e+02 2.75450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37379e+04 -1.86468e+03 -1.48349e+05 5.81254e+02 -1.35258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52325e+04 -8.00260e+04 2.71087e+04 3.04080e+02 -5.08721e+01 Constr. rmsd 3.36324e-06 DD step 3394999 vol min/aver 0.328 load imb.: force 5.3% pme mesh/force 1.357 Step Time 3395000 6790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43438e+03 2.42490e+04 1.68818e+04 2.01119e+02 2.80110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36985e+04 -2.61432e+03 -1.48268e+05 6.29403e+02 -1.35384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46543e+04 -8.07294e+04 2.73113e+04 3.00897e+02 -2.39803e+02 Constr. rmsd 3.33352e-06 DD step 3399999 vol min/aver 0.392 load imb.: force 9.7% pme mesh/force 1.157 Step Time 3400000 6800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36906e+03 2.46388e+04 1.68595e+04 1.90515e+02 2.87512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40554e+04 -2.50248e+03 -1.46900e+05 6.26879e+02 -1.33898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48924e+04 -7.90060e+04 2.72967e+04 3.02208e+02 -1.04520e+01 Constr. rmsd 3.15877e-06 DD step 3404999 vol min/aver 0.329 load imb.: force 6.8% pme mesh/force 1.191 Step Time 3405000 6810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58991e+03 2.37175e+04 1.69604e+04 2.00537e+02 2.85283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40225e+04 -1.90387e+03 -1.48328e+05 5.78883e+02 -1.35355e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54159e+04 -7.99388e+04 2.77355e+04 3.05090e+02 5.44054e+02 Constr. rmsd 3.22398e-06 DD step 3409999 vol min/aver 0.340 load imb.: force 8.2% pme mesh/force 1.154 Step Time 3410000 6820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19239e+03 2.39890e+04 1.68849e+04 1.48554e+02 2.79920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38666e+04 -2.45413e+03 -1.47966e+05 5.44740e+02 -1.35728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50779e+04 -8.06498e+04 2.77263e+04 3.03229e+02 3.29949e+02 Constr. rmsd 3.36087e-06 DD step 3414999 vol min/aver 0.339 load imb.: force 9.9% pme mesh/force 1.357 Step Time 3415000 6830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42578e+03 2.38697e+04 1.71257e+04 1.74303e+02 2.81192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38307e+04 -3.27829e+03 -1.47532e+05 6.41226e+02 -1.35592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55261e+04 -8.00659e+04 2.78606e+04 3.05697e+02 1.38278e+02 Constr. rmsd 3.20282e-06 DD step 3419999 vol min/aver 0.332 load imb.: force 7.9% pme mesh/force 1.201 Step Time 3420000 6840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32435e+03 2.41376e+04 1.68512e+04 1.76273e+02 2.73360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34525e+04 -2.39225e+03 -1.48020e+05 5.47779e+02 -1.35094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52115e+04 -7.98824e+04 2.80975e+04 3.03965e+02 4.32788e+01 Constr. rmsd 3.18659e-06 DD step 3424999 vol min/aver 0.342 load imb.: force 5.7% pme mesh/force 1.213 Step Time 3425000 6850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46351e+03 2.41811e+04 1.68799e+04 1.62607e+02 2.72888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39017e+04 -2.28469e+03 -1.48497e+05 5.95707e+02 -1.35672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56894e+04 -7.99823e+04 2.81895e+04 3.06596e+02 1.78500e+01 Constr. rmsd 3.31395e-06 DD step 3429999 vol min/aver 0.330 load imb.: force 6.4% pme mesh/force 1.198 Step Time 3430000 6860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39869e+03 2.40003e+04 1.66531e+04 1.23511e+02 2.78939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33736e+04 -2.41074e+03 -1.48789e+05 5.81142e+02 -1.36027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50056e+04 -8.10215e+04 2.85788e+04 3.02831e+02 -2.27962e+02 Constr. rmsd 3.20284e-06 DD step 3434999 vol min/aver 0.320 load imb.: force 8.4% pme mesh/force 1.230 Step Time 3435000 6870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26248e+03 2.40590e+04 1.68007e+04 1.74341e+02 2.83641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32832e+04 -2.54006e+03 -1.48354e+05 5.93766e+02 -1.35450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60411e+04 -7.94091e+04 2.82445e+04 3.08532e+02 -2.11021e+02 Constr. rmsd 3.19388e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3439999 vol min/aver 0.312! load imb.: force 6.0% pme mesh/force 1.187 Step Time 3440000 6880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33563e+03 2.39845e+04 1.69580e+04 1.58426e+02 2.82278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36268e+04 -2.54120e+03 -1.48798e+05 5.90680e+02 -1.36116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48417e+04 -8.12740e+04 2.87488e+04 3.01929e+02 1.35482e+02 Constr. rmsd 3.18954e-06 DD step 3444999 vol min/aver 0.321 load imb.: force 5.6% pme mesh/force 1.207 Step Time 3445000 6890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33281e+03 2.34512e+04 1.68767e+04 1.44381e+02 2.86364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31774e+04 -2.36414e+03 -1.49032e+05 5.96261e+02 -1.36308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46899e+04 -8.16184e+04 2.88370e+04 3.01093e+02 -3.23855e+02 Constr. rmsd 3.07821e-06 DD step 3449999 vol min/aver 0.319 load imb.: force 4.4% pme mesh/force 1.189 Step Time 3450000 6900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49957e+03 2.36966e+04 1.67604e+04 1.61637e+02 2.74458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35256e+04 -2.25921e+03 -1.48851e+05 5.89202e+02 -1.36184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46142e+04 -8.15695e+04 2.91306e+04 3.00677e+02 -4.06283e+02 Constr. rmsd 3.25305e-06 DD step 3454999 vol min/aver 0.350 load imb.: force 5.6% pme mesh/force 1.195 Step Time 3455000 6910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25766e+03 2.42134e+04 1.68955e+04 1.79028e+02 2.71160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38151e+04 -2.47758e+03 -1.48564e+05 5.97725e+02 -1.36002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50311e+04 -8.09710e+04 2.92538e+04 3.02972e+02 -1.65432e+02 Constr. rmsd 3.24845e-06 DD step 3459999 vol min/aver 0.369 load imb.: force 6.5% pme mesh/force 1.203 Step Time 3460000 6920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41074e+03 2.39614e+04 1.68130e+04 2.21384e+02 2.90352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36352e+04 -2.04456e+03 -1.48882e+05 5.94967e+02 -1.35656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53171e+04 -8.03392e+04 2.94150e+04 3.04546e+02 5.15592e+02 Constr. rmsd 3.15633e-06 DD step 3464999 vol min/aver 0.337 load imb.: force 6.1% pme mesh/force 1.223 Step Time 3465000 6930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32771e+03 2.37811e+04 1.67952e+04 1.51997e+02 2.91000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34433e+04 -2.05130e+03 -1.49297e+05 6.33656e+02 -1.36192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51326e+04 -8.10595e+04 2.96826e+04 3.03531e+02 1.33564e+02 Constr. rmsd 3.16593e-06 DD step 3469999 vol min/aver 0.327 load imb.: force 5.4% pme mesh/force 1.457 Step Time 3470000 6940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34996e+03 2.40630e+04 1.67787e+04 1.82295e+02 2.78485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35532e+04 -1.77908e+03 -1.48548e+05 5.58147e+02 -1.35164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44885e+04 -8.06753e+04 2.95899e+04 2.99984e+02 2.26837e+02 Constr. rmsd 3.17019e-06 DD step 3474999 vol min/aver 0.300 load imb.: force 7.2% pme mesh/force 1.256 Step Time 3475000 6950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44992e+03 2.38343e+04 1.66756e+04 1.83279e+02 2.89042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34502e+04 -2.47197e+03 -1.48520e+05 5.77664e+02 -1.35831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47919e+04 -8.10387e+04 2.99331e+04 3.01655e+02 -1.08097e+02 Constr. rmsd 3.12835e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3479999 vol min/aver 0.287! load imb.: force 7.6% pme mesh/force 1.219 Step Time 3480000 6960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35240e+03 2.35932e+04 1.70460e+04 1.57431e+02 2.80656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33489e+04 -2.06633e+03 -1.48949e+05 6.04990e+02 -1.35804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48060e+04 -8.09975e+04 3.01617e+04 3.01733e+02 3.97187e+02 Constr. rmsd 3.07099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3484999 vol min/aver 0.310! load imb.: force 6.4% pme mesh/force 1.259 Step Time 3485000 6970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39143e+03 2.40963e+04 1.69760e+04 1.44236e+02 2.82529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34353e+04 -2.01910e+03 -1.48654e+05 5.52331e+02 -1.35123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54864e+04 -7.96362e+04 2.99998e+04 3.05478e+02 -3.52385e+01 Constr. rmsd 3.18951e-06 DD step 3489999 vol min/aver 0.380 load imb.: force 7.9% pme mesh/force 1.206 Step Time 3490000 6980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39167e+03 2.36894e+04 1.69977e+04 1.63644e+02 2.84062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31441e+04 -1.48720e+03 -1.49704e+05 5.80338e+02 -1.35671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56704e+04 -8.00010e+04 3.00721e+04 3.06492e+02 -1.44289e+02 Constr. rmsd 3.29862e-06 DD step 3494999 vol min/aver 0.345 load imb.: force 7.6% pme mesh/force 1.165 Step Time 3495000 6990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41764e+03 2.37442e+04 1.70676e+04 1.92617e+02 2.87497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29193e+04 -2.29006e+03 -1.48831e+05 5.78588e+02 -1.35164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54980e+04 -7.96664e+04 3.03406e+04 3.05542e+02 4.64496e+02 Constr. rmsd 3.21417e-06 DD step 3499999 vol min/aver 0.304 load imb.: force 6.6% pme mesh/force 1.338 Step Time 3500000 7000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41343e+03 2.40434e+04 1.65575e+04 1.95352e+02 2.74328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31850e+04 -2.67974e+03 -1.48970e+05 5.99390e+02 -1.36282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46457e+04 -8.16367e+04 3.07038e+04 3.00850e+02 -3.31950e+02 Constr. rmsd 3.15901e-06 DD step 3504999 vol min/aver 0.340 load imb.: force 26.8% pme mesh/force 1.124 Step Time 3505000 7010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33708e+03 2.38918e+04 1.67015e+04 1.43700e+02 2.71373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29436e+04 -2.89285e+03 -1.48435e+05 5.68037e+02 -1.35916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49387e+04 -8.09770e+04 3.08788e+04 3.02463e+02 -1.05389e+02 Constr. rmsd 3.20553e-06 DD step 3509999 vol min/aver 0.325 load imb.: force 21.7% pme mesh/force 1.205 Step Time 3510000 7020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56616e+03 2.37623e+04 1.66750e+04 2.07225e+02 2.81271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28842e+04 -2.69743e+03 -1.48459e+05 5.44500e+02 -1.35473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61814e+04 -7.92913e+04 3.11962e+04 3.09305e+02 -1.37446e+02 Constr. rmsd 3.27443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3514999 vol min/aver 0.296! load imb.: force 8.3% pme mesh/force 1.164 Step Time 3515000 7030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39580e+03 2.44510e+04 1.68110e+04 1.58678e+02 2.93965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28242e+04 -2.40082e+03 -1.48655e+05 5.92131e+02 -1.34532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53597e+04 -7.91724e+04 3.11235e+04 3.04781e+02 4.39952e+02 Constr. rmsd 3.30343e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3519999 vol min/aver 0.283! load imb.: force 8.8% pme mesh/force 1.204 Step Time 3520000 7040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33868e+03 2.36867e+04 1.66162e+04 1.81606e+02 2.75445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26019e+04 -2.80627e+03 -1.48667e+05 6.02005e+02 -1.35895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44661e+04 -8.14290e+04 3.13973e+04 2.99861e+02 -1.69551e+01 Constr. rmsd 3.28913e-06 DD step 3524999 vol min/aver 0.291 load imb.: force 6.6% pme mesh/force 1.212 Step Time 3525000 7050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30994e+03 2.41929e+04 1.66818e+04 1.89082e+02 2.83317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.23218e+04 -2.09871e+03 -1.50001e+05 6.02922e+02 -1.35612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46793e+04 -8.09329e+04 3.15667e+04 3.01035e+02 -4.90824e+01 Constr. rmsd 3.13257e-06 DD step 3529999 vol min/aver 0.307 load imb.: force 7.5% pme mesh/force 1.219 Step Time 3530000 7060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34447e+03 2.38573e+04 1.67479e+04 2.11703e+02 2.85056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31189e+04 -2.37077e+03 -1.48873e+05 6.13091e+02 -1.35738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51709e+04 -8.05672e+04 3.16273e+04 3.03741e+02 2.18514e+02 Constr. rmsd 3.27277e-06 DD step 3534999 vol min/aver 0.311 load imb.: force 6.9% pme mesh/force 1.200 Step Time 3535000 7070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47940e+03 2.40905e+04 1.67924e+04 1.63134e+02 2.84915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29927e+04 -2.95836e+03 -1.49221e+05 5.71073e+02 -1.36226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47476e+04 -8.14786e+04 3.21358e+04 3.01411e+02 2.53047e+02 Constr. rmsd 3.03379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3539999 vol min/aver 0.299! load imb.: force 4.7% pme mesh/force 1.194 Step Time 3540000 7080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48378e+03 2.38921e+04 1.65815e+04 1.91924e+02 2.78441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34157e+04 -2.01852e+03 -1.48732e+05 5.88283e+02 -1.35644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49442e+04 -8.06996e+04 3.16473e+04 3.02493e+02 -1.36297e+01 Constr. rmsd 3.14016e-06 DD step 3544999 vol min/aver 0.352 load imb.: force 7.9% pme mesh/force 1.193 Step Time 3545000 7090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44236e+03 2.36813e+04 1.68571e+04 1.66992e+02 2.88232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32323e+04 -3.21154e+03 -1.47717e+05 5.34038e+02 -1.35597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54803e+04 -8.01164e+04 3.21610e+04 3.05445e+02 -1.77355e+02 Constr. rmsd 3.34685e-06 DD step 3549999 vol min/aver 0.351 load imb.: force 5.7% pme mesh/force 1.196 Step Time 3550000 7100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42992e+03 2.36710e+04 1.66706e+04 1.87765e+02 2.90325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33042e+04 -1.62218e+03 -1.48854e+05 5.80033e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57377e+04 -7.95997e+04 3.20499e+04 3.06862e+02 4.67207e+02 Constr. rmsd 3.20008e-06 DD step 3554999 vol min/aver 0.339 load imb.: force 7.0% pme mesh/force 1.295 Step Time 3555000 7110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41952e+03 2.37906e+04 1.68236e+04 1.54446e+02 2.83753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33529e+04 -1.76988e+03 -1.49357e+05 5.54370e+02 -1.35900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48759e+04 -8.10237e+04 3.22464e+04 3.02117e+02 -1.44852e+02 Constr. rmsd 3.11865e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3559999 vol min/aver 0.337! load imb.: force 19.7% pme mesh/force 1.148 Step Time 3560000 7120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27037e+03 2.41150e+04 1.68699e+04 1.64080e+02 2.84498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34072e+04 -3.11932e+03 -1.47270e+05 6.15336e+02 -1.34917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51150e+04 -7.98019e+04 3.25508e+04 3.03433e+02 -5.51792e+01 Constr. rmsd 3.26899e-06 DD step 3564999 vol min/aver 0.385 load imb.: force 6.6% pme mesh/force 1.248 Step Time 3565000 7130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27748e+03 2.39575e+04 1.67749e+04 2.08544e+02 2.68292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32072e+04 -2.40556e+03 -1.49788e+05 5.37826e+02 -1.36961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46046e+04 -8.23565e+04 3.28887e+04 3.00624e+02 -7.76846e+00 Constr. rmsd 3.12988e-06 DD step 3569999 vol min/aver 0.409 load imb.: force 9.7% pme mesh/force 1.273 Step Time 3570000 7140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32124e+03 2.33887e+04 1.68664e+04 1.66891e+02 2.83326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31934e+04 -1.73163e+03 -1.49895e+05 5.47376e+02 -1.36696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50531e+04 -8.16427e+04 3.27439e+04 3.03093e+02 -9.55854e+01 Constr. rmsd 3.11537e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3574999 vol min/aver 0.276! load imb.: force 7.5% pme mesh/force 1.202 Step Time 3575000 7150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35816e+03 2.43046e+04 1.69929e+04 1.99847e+02 2.74683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34664e+04 -2.39900e+03 -1.47988e+05 5.48634e+02 -1.34702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51466e+04 -7.95559e+04 3.28521e+04 3.03608e+02 -1.41164e+02 Constr. rmsd 3.17191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3579999 vol min/aver 0.271! load imb.: force 8.1% pme mesh/force 1.069 Step Time 3580000 7160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50217e+03 2.42196e+04 1.67079e+04 1.81133e+02 2.77235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30441e+04 -2.17887e+03 -1.49160e+05 5.98608e+02 -1.35401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53101e+04 -8.00912e+04 3.31052e+04 3.04508e+02 -1.81644e+02 Constr. rmsd 3.21409e-06 DD step 3584999 vol min/aver 0.306 load imb.: force 6.5% pme mesh/force 1.224 Step Time 3585000 7170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30246e+03 2.42840e+04 1.68071e+04 1.69290e+02 2.92536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34811e+04 -2.62359e+03 -1.49046e+05 5.77788e+02 -1.36085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46519e+04 -8.14332e+04 3.32781e+04 3.00884e+02 -1.82521e+02 Constr. rmsd 3.11656e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3589999 vol min/aver 0.305! load imb.: force 13.7% pme mesh/force 1.182 Step Time 3590000 7180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29371e+03 2.38487e+04 1.69511e+04 1.72569e+02 2.87847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34703e+04 -1.84486e+03 -1.49534e+05 5.46781e+02 -1.36158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50202e+04 -8.11377e+04 3.35969e+04 3.02912e+02 5.18023e+02 Constr. rmsd 3.22067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3594999 vol min/aver 0.338! load imb.: force 10.1% pme mesh/force 1.217 Step Time 3595000 7190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42715e+03 2.41734e+04 1.67960e+04 2.17036e+02 2.91407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30403e+04 -2.42307e+03 -1.48904e+05 5.98505e+02 -1.35241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49737e+04 -8.02675e+04 3.37211e+04 3.02655e+02 2.58107e+02 Constr. rmsd 3.01454e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3599999 vol min/aver 0.267! load imb.: force 14.0% pme mesh/force 1.239 Step Time 3600000 7200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29682e+03 2.39376e+04 1.67543e+04 1.53114e+02 2.83711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31025e+04 -2.17283e+03 -1.49054e+05 5.61075e+02 -1.35789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53140e+04 -8.04749e+04 3.38367e+04 3.04529e+02 6.00471e+02 Constr. rmsd 3.11323e-06 DD step 3604999 vol min/aver 0.348 load imb.: force 5.0% pme mesh/force 1.215 Step Time 3605000 7210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24050e+03 2.40444e+04 1.66872e+04 1.72470e+02 2.78141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31664e+04 -2.54940e+03 -1.49288e+05 5.64064e+02 -1.36513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56002e+04 -8.09133e+04 3.42549e+04 3.06105e+02 4.23391e+02 Constr. rmsd 3.19443e-06 DD step 3609999 vol min/aver 0.287 load imb.: force 5.5% pme mesh/force 1.313 Step Time 3610000 7220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34692e+03 2.38975e+04 1.68478e+04 1.78372e+02 2.98375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32642e+04 -2.78190e+03 -1.48385e+05 5.45565e+02 -1.35631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51088e+04 -8.05221e+04 3.41774e+04 3.03400e+02 1.76531e+00 Constr. rmsd 3.16466e-06 DD step 3614999 vol min/aver 0.351 load imb.: force 5.7% pme mesh/force 1.281 Step Time 3615000 7230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41328e+03 2.44039e+04 1.67998e+04 2.05973e+02 2.82077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30733e+04 -2.09342e+03 -1.48479e+05 5.85917e+02 -1.34416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58110e+04 -7.86047e+04 3.41612e+04 3.07266e+02 -2.50422e+02 Constr. rmsd 3.13323e-06 DD step 3619999 vol min/aver 0.358 load imb.: force 6.3% pme mesh/force 1.281 Step Time 3620000 7240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34919e+03 2.36894e+04 1.68065e+04 1.70264e+02 2.65932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31924e+04 -2.97910e+03 -1.47830e+05 5.62463e+02 -1.35764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52281e+04 -8.05359e+04 3.43578e+04 3.04056e+02 -6.35097e+02 Constr. rmsd 3.32166e-06 DD step 3624999 vol min/aver 0.403 load imb.: force 8.3% pme mesh/force 1.182 Step Time 3625000 7250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34314e+03 2.37840e+04 1.65429e+04 1.72945e+02 2.91081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30652e+04 -1.82769e+03 -1.49327e+05 5.77644e+02 -1.35888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40992e+04 -8.17889e+04 3.43824e+04 2.97841e+02 4.52710e+02 Constr. rmsd 3.38220e-06 DD step 3629999 vol min/aver 0.363 load imb.: force 6.7% pme mesh/force 1.245 Step Time 3630000 7260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25818e+03 2.39415e+04 1.68473e+04 2.04374e+02 2.87122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35027e+04 -1.63754e+03 -1.49505e+05 5.74595e+02 -1.35948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49048e+04 -8.10434e+04 3.47449e+04 3.02276e+02 3.71863e+02 Constr. rmsd 3.26596e-06 DD step 3634999 vol min/aver 0.365 load imb.: force 5.0% pme mesh/force 1.222 Step Time 3635000 7270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30891e+03 2.38072e+04 1.68841e+04 1.90993e+02 2.81694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33342e+04 -3.04518e+03 -1.47968e+05 5.97705e+02 -1.35742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53286e+04 -8.04134e+04 3.51641e+04 3.04609e+02 -2.05401e+02 Constr. rmsd 3.28209e-06 DD step 3639999 vol min/aver 0.352 load imb.: force 6.3% pme mesh/force 1.216 Step Time 3640000 7280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37714e+03 2.38489e+04 1.67639e+04 1.47049e+02 2.92542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34597e+04 -2.35963e+03 -1.48837e+05 5.71028e+02 -1.36022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53706e+04 -8.06519e+04 3.52332e+04 3.04841e+02 3.15748e+02 Constr. rmsd 3.25934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3644999 vol min/aver 0.359! load imb.: force 6.5% pme mesh/force 1.171 Step Time 3645000 7290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33445e+03 2.41153e+04 1.68193e+04 1.48223e+02 2.87821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34357e+04 -2.81622e+03 -1.47697e+05 5.39566e+02 -1.35114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56527e+04 -7.94615e+04 3.54278e+04 3.06394e+02 2.10617e+02 Constr. rmsd 3.21850e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3649999 vol min/aver 0.332! load imb.: force 5.8% pme mesh/force 1.211 Step Time 3650000 7300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51443e+03 2.44294e+04 1.69471e+04 1.61437e+02 2.72445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36654e+04 -2.31931e+03 -1.47507e+05 5.69384e+02 -1.34146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42833e+04 -7.98622e+04 3.53739e+04 2.98855e+02 -1.77327e+02 Constr. rmsd 3.15838e-06 DD step 3654999 vol min/aver 0.363 load imb.: force 8.2% pme mesh/force 1.193 Step Time 3655000 7310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43075e+03 2.40463e+04 1.69322e+04 1.74737e+02 2.85127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36128e+04 -2.10596e+03 -1.49382e+05 5.75392e+02 -1.36090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50462e+04 -8.10438e+04 3.55918e+04 3.03055e+02 -2.05549e+02 Constr. rmsd 3.17249e-06 DD step 3659999 vol min/aver 0.350 load imb.: force 10.4% pme mesh/force 1.182 Step Time 3660000 7320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27232e+03 2.38222e+04 1.68475e+04 1.62635e+02 2.83860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31856e+04 -2.09653e+03 -1.49769e+05 5.78318e+02 -1.36530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45104e+04 -8.20191e+04 3.59713e+04 3.00105e+02 3.64906e+02 Constr. rmsd 3.06300e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3664999 vol min/aver 0.382! load imb.: force 13.8% pme mesh/force 1.237 Step Time 3665000 7330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36929e+03 2.41561e+04 1.67852e+04 1.82825e+02 2.71590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34736e+04 -3.04114e+03 -1.47651e+05 5.44900e+02 -1.35411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48039e+04 -8.06076e+04 3.60323e+04 3.01721e+02 6.04993e+01 Constr. rmsd 3.21847e-06 DD step 3669999 vol min/aver 0.383 load imb.: force 5.9% pme mesh/force 1.233 Step Time 3670000 7340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52852e+03 2.41466e+04 1.69191e+04 1.99935e+02 2.75938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35709e+04 -3.05292e+03 -1.47107e+05 6.00381e+02 -1.34577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56611e+04 -7.89158e+04 3.58321e+04 3.06440e+02 -2.50742e+02 Constr. rmsd 3.24931e-06 DD step 3674999 vol min/aver 0.386 load imb.: force 6.4% pme mesh/force 1.212 Step Time 3675000 7350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52909e+03 2.36195e+04 1.68426e+04 1.68617e+02 2.72158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38807e+04 -2.56774e+03 -1.48504e+05 6.13453e+02 -1.36458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44514e+04 -8.20062e+04 3.62573e+04 2.99780e+02 -1.39641e+02 Constr. rmsd 3.05637e-06 DD step 3679999 vol min/aver 0.336 load imb.: force 7.7% pme mesh/force 1.231 Step Time 3680000 7360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34931e+03 2.43081e+04 1.70241e+04 1.72203e+02 2.89033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39615e+04 -2.78863e+03 -1.48362e+05 5.96157e+02 -1.35772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49006e+04 -8.08715e+04 3.64674e+04 3.02253e+02 2.69684e+01 Constr. rmsd 3.09478e-06 DD step 3684999 vol min/aver 0.328 load imb.: force 7.2% pme mesh/force 1.218 Step Time 3685000 7370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28236e+03 2.39401e+04 1.67545e+04 1.29727e+02 2.78250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36579e+04 -2.41681e+03 -1.48504e+05 5.52241e+02 -1.36137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50088e+04 -8.11284e+04 3.66994e+04 3.02849e+02 -2.76490e+02 Constr. rmsd 3.20382e-06 DD step 3689999 vol min/aver 0.344 load imb.: force 5.7% pme mesh/force 1.192 Step Time 3690000 7380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32820e+03 2.44829e+04 1.67326e+04 1.84657e+02 2.69026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31958e+04 -2.75156e+03 -1.47993e+05 5.88699e+02 -1.34933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51239e+04 -7.98087e+04 3.65187e+04 3.03483e+02 -3.44014e+02 Constr. rmsd 3.19701e-06 DD step 3694999 vol min/aver 0.379 load imb.: force 9.0% pme mesh/force 1.202 Step Time 3695000 7390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40828e+03 2.41696e+04 1.70362e+04 1.66970e+02 2.76409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36280e+04 -2.30706e+03 -1.48358e+05 5.67403e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51917e+04 -7.99887e+04 3.68261e+04 3.03856e+02 -8.17632e+00 Constr. rmsd 3.20289e-06 DD step 3699999 vol min/aver 0.333 load imb.: force 6.1% pme mesh/force 1.198 Step Time 3700000 7400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31882e+03 2.40504e+04 1.67041e+04 1.77788e+02 2.86531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35177e+04 -3.14123e+03 -1.47217e+05 5.64756e+02 -1.35195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56646e+04 -7.95302e+04 3.71816e+04 3.06459e+02 1.14374e+02 Constr. rmsd 3.12067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3704999 vol min/aver 0.291! load imb.: force 6.0% pme mesh/force 1.224 Step Time 3705000 7410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33253e+03 2.43140e+04 1.67576e+04 1.98717e+02 2.78811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36340e+04 -1.97887e+03 -1.49293e+05 6.05700e+02 -1.35910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52747e+04 -8.06350e+04 3.71998e+04 3.04313e+02 1.73931e+01 Constr. rmsd 3.26910e-06 DD step 3709999 vol min/aver 0.289 load imb.: force 5.9% pme mesh/force 1.181 Step Time 3710000 7420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38391e+03 2.42810e+04 1.69037e+04 1.83698e+02 2.76577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35552e+04 -2.12557e+03 -1.49009e+05 5.47954e+02 -1.35624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55417e+04 -8.00824e+04 3.74006e+04 3.05783e+02 -1.29447e+01 Constr. rmsd 3.26355e-06 DD step 3714999 vol min/aver 0.310 load imb.: force 13.5% pme mesh/force 1.310 Step Time 3715000 7430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37056e+03 2.41475e+04 1.68266e+04 1.86133e+02 2.72870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30987e+04 -1.95047e+03 -1.49165e+05 5.81006e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52187e+04 -8.01550e+04 3.72989e+04 3.04005e+02 -1.69072e+02 Constr. rmsd 3.03857e-06 DD step 3719999 vol min/aver 0.307 load imb.: force 5.3% pme mesh/force 1.410 Step Time 3720000 7440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59908e+03 2.41542e+04 1.67709e+04 1.63199e+02 2.85157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34365e+04 -2.59872e+03 -1.47714e+05 5.61308e+02 -1.34649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50890e+04 -7.95598e+04 3.75811e+04 3.03291e+02 -1.65287e+02 Constr. rmsd 3.27687e-06 DD step 3724999 vol min/aver 0.320 load imb.: force 5.6% pme mesh/force 1.243 Step Time 3725000 7450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53517e+03 2.38600e+04 1.68510e+04 1.79430e+02 2.79544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35526e+04 -2.04052e+03 -1.49374e+05 5.52163e+02 -1.36194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44811e+04 -8.17128e+04 3.78163e+04 2.99944e+02 -7.16054e+01 Constr. rmsd 3.10747e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3729999 vol min/aver 0.290! load imb.: force 5.6% pme mesh/force 1.212 Step Time 3730000 7460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38802e+03 2.40386e+04 1.66232e+04 1.93206e+02 2.78257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32056e+04 -2.03136e+03 -1.49196e+05 5.83491e+02 -1.35824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49291e+04 -8.08950e+04 3.79092e+04 3.02410e+02 -1.64162e+02 Constr. rmsd 3.19139e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3734999 vol min/aver 0.297! load imb.: force 4.0% pme mesh/force 1.214 Step Time 3735000 7470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42731e+03 2.41363e+04 1.67891e+04 1.84754e+02 2.70542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32502e+04 -1.79186e+03 -1.48884e+05 5.30114e+02 -1.35153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52161e+04 -7.99370e+04 3.81907e+04 3.03990e+02 -1.93436e+02 Constr. rmsd 3.15022e-06 DD step 3739999 vol min/aver 0.326 load imb.: force 5.1% pme mesh/force 1.235 Step Time 3740000 7480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35568e+03 2.39030e+04 1.68100e+04 1.58567e+02 2.85818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32683e+04 -2.56571e+03 -1.48956e+05 5.98226e+02 -1.36106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50291e+04 -8.10768e+04 3.82495e+04 3.02961e+02 4.19394e+02 Constr. rmsd 3.19990e-06 DD step 3744999 vol min/aver 0.362 load imb.: force 5.0% pme mesh/force 1.225 Step Time 3745000 7490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36268e+03 2.38171e+04 1.68593e+04 1.49173e+02 2.71417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36359e+04 -2.97893e+03 -1.48064e+05 5.66870e+02 -1.36209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51111e+04 -8.10982e+04 3.85607e+04 3.03412e+02 -3.03872e+01 Constr. rmsd 3.16611e-06 DD step 3749999 vol min/aver 0.313 load imb.: force 4.5% pme mesh/force 1.222 Step Time 3750000 7500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49453e+03 2.39879e+04 1.69256e+04 1.53244e+02 2.64462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36131e+04 -2.60412e+03 -1.47925e+05 5.33143e+02 -1.35403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43161e+04 -8.10866e+04 3.84742e+04 2.99035e+02 -3.56659e+02 Constr. rmsd 3.13322e-06 DD step 3754999 vol min/aver 0.296 load imb.: force 7.1% pme mesh/force 1.428 Step Time 3755000 7510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40500e+03 2.39261e+04 1.66742e+04 1.47037e+02 2.74746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32631e+04 -1.89394e+03 -1.48980e+05 5.86837e+02 -1.35650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47401e+04 -8.09100e+04 3.86423e+04 3.01370e+02 -6.32654e+00 Constr. rmsd 3.14191e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3759999 vol min/aver 0.328! load imb.: force 8.2% pme mesh/force 1.223 Step Time 3760000 7520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39358e+03 2.41074e+04 1.68296e+04 1.64621e+02 2.80229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35971e+04 -1.94196e+03 -1.49209e+05 5.60907e+02 -1.35890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50362e+04 -8.08536e+04 3.89361e+04 3.03000e+02 2.48652e+02 Constr. rmsd 3.31344e-06 DD step 3764999 vol min/aver 0.344 load imb.: force 9.2% pme mesh/force 1.307 Step Time 3765000 7530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43833e+03 2.44065e+04 1.67183e+04 1.70757e+02 2.80679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33560e+04 -2.29926e+03 -1.48507e+05 5.99162e+02 -1.35022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53236e+04 -7.96984e+04 3.90571e+04 3.04582e+02 2.62874e+02 Constr. rmsd 3.26984e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3769999 vol min/aver 0.312! load imb.: force 9.2% pme mesh/force 1.202 Step Time 3770000 7540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38201e+03 2.40349e+04 1.69181e+04 1.77027e+02 2.84672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38117e+04 -1.70523e+03 -1.49383e+05 5.59471e+02 -1.35981e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48225e+04 -8.11589e+04 3.93323e+04 3.01823e+02 -1.25979e+02 Constr. rmsd 3.21626e-06 DD step 3774999 vol min/aver 0.329 load imb.: force 5.3% pme mesh/force 1.263 Step Time 3775000 7550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31674e+03 2.37773e+04 1.68319e+04 1.68769e+02 2.81186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36609e+04 -2.11390e+03 -1.48473e+05 5.57559e+02 -1.35784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37867e+04 -8.19971e+04 3.93500e+04 2.96121e+02 5.44600e+01 Constr. rmsd 3.21155e-06 DD step 3779999 vol min/aver 0.337 load imb.: force 5.5% pme mesh/force 1.216 Step Time 3780000 7560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34195e+03 2.41158e+04 1.67985e+04 1.47074e+02 2.87641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35723e+04 -2.73440e+03 -1.47498e+05 5.56890e+02 -1.34968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49486e+04 -8.00191e+04 3.95817e+04 3.02517e+02 1.68905e+02 Constr. rmsd 3.26142e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3784999 vol min/aver 0.322! load imb.: force 7.2% pme mesh/force 1.182 Step Time 3785000 7570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28591e+03 2.39915e+04 1.66255e+04 1.63990e+02 2.87522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32388e+04 -2.35046e+03 -1.48948e+05 5.73710e+02 -1.36021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46531e+04 -8.13683e+04 3.97235e+04 3.00891e+02 1.43825e+02 Constr. rmsd 3.31447e-06 DD step 3789999 vol min/aver 0.340 load imb.: force 5.7% pme mesh/force 1.170 Step Time 3790000 7580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40017e+03 2.39680e+04 1.67134e+04 1.52753e+02 2.80465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37779e+04 -1.62203e+03 -1.49455e+05 5.44577e+02 -1.36271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53729e+04 -8.08984e+04 4.00015e+04 3.04853e+02 1.37882e+02 Constr. rmsd 3.14015e-06 DD step 3794999 vol min/aver 0.327 load imb.: force 6.2% pme mesh/force 1.215 Step Time 3795000 7590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46748e+03 2.37421e+04 1.67848e+04 1.37079e+02 2.83610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38110e+04 -2.65378e+03 -1.48008e+05 5.76266e+02 -1.35929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41499e+04 -8.17792e+04 4.00527e+04 2.98121e+02 -2.93057e+02 Constr. rmsd 3.13605e-06 DD step 3799999 vol min/aver 0.310 load imb.: force 10.5% pme mesh/force 1.163 Step Time 3800000 7600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27401e+03 2.41224e+04 1.68561e+04 1.64564e+02 2.82393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36825e+04 -2.54753e+03 -1.47372e+05 5.68085e+02 -1.34792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54563e+04 -7.93361e+04 4.03217e+04 3.05313e+02 1.67054e+02 Constr. rmsd 3.15640e-06 DD step 3804999 vol min/aver 0.413 load imb.: force 9.4% pme mesh/force 1.288 Step Time 3805000 7610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22052e+03 2.36957e+04 1.67978e+04 1.53426e+02 2.85024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33259e+04 -2.84436e+03 -1.48400e+05 5.99754e+02 -1.36253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49561e+04 -8.12968e+04 4.04357e+04 3.02559e+02 2.07373e+02 Constr. rmsd 3.31874e-06 DD step 3809999 vol min/aver 0.347 load imb.: force 6.1% pme mesh/force 1.235 Step Time 3810000 7620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55148e+03 2.40837e+04 1.68072e+04 1.81108e+02 2.77828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37808e+04 -2.90444e+03 -1.47762e+05 5.77774e+02 -1.35468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51644e+04 -8.03035e+04 4.06331e+04 3.03706e+02 -3.42843e+02 Constr. rmsd 3.18185e-06 DD step 3814999 vol min/aver 0.326 load imb.: force 8.3% pme mesh/force 1.220 Step Time 3815000 7630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38049e+03 2.41205e+04 1.69350e+04 1.60842e+02 2.82421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37036e+04 -2.29350e+03 -1.48614e+05 5.79744e+02 -1.35611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42688e+04 -8.13420e+04 4.07564e+04 2.98775e+02 1.71257e+02 Constr. rmsd 3.02614e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3819999 vol min/aver 0.367! load imb.: force 6.2% pme mesh/force 1.233 Step Time 3820000 7640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26705e+03 2.42759e+04 1.67840e+04 1.84466e+02 2.78573e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38455e+04 -2.75352e+03 -1.48228e+05 5.70775e+02 -1.35959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53971e+04 -8.05618e+04 4.08001e+04 3.04987e+02 -8.16711e+01 Constr. rmsd 3.17442e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3824999 vol min/aver 0.301! load imb.: force 7.3% pme mesh/force 1.247 Step Time 3825000 7650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31876e+03 2.40898e+04 1.69495e+04 1.72132e+02 2.83350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39340e+04 -2.94093e+03 -1.47991e+05 5.91430e+02 -1.35910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44811e+04 -8.14293e+04 4.11050e+04 2.99944e+02 -2.50014e+02 Constr. rmsd 3.21313e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3829999 vol min/aver 0.306! load imb.: force 6.3% pme mesh/force 1.280 Step Time 3830000 7660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38136e+03 2.37341e+04 1.71567e+04 1.30406e+02 2.84283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38626e+04 -2.57845e+03 -1.48911e+05 5.26341e+02 -1.36580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44346e+04 -8.21452e+04 4.12032e+04 2.99688e+02 -1.18373e+02 Constr. rmsd 3.17971e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3834999 vol min/aver 0.310! load imb.: force 5.5% pme mesh/force 1.251 Step Time 3835000 7670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29234e+03 2.36941e+04 1.68800e+04 1.68863e+02 2.87291e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39185e+04 -2.53927e+03 -1.48164e+05 5.57376e+02 -1.36156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53678e+04 -8.07886e+04 4.12066e+04 3.04825e+02 -2.79784e+02 Constr. rmsd 3.13776e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3839999 vol min/aver 0.316! load imb.: force 12.5% pme mesh/force 1.227 Step Time 3840000 7680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49457e+03 2.40926e+04 1.69332e+04 1.41730e+02 2.77466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42418e+04 -1.98144e+03 -1.48230e+05 5.55671e+02 -1.35461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53335e+04 -8.01278e+04 4.13447e+04 3.04636e+02 -1.43483e+02 Constr. rmsd 3.27608e-06 DD step 3844999 vol min/aver 0.304 load imb.: force 6.3% pme mesh/force 1.170 Step Time 3845000 7690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57047e+03 2.39039e+04 1.68139e+04 1.91806e+02 2.90323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39284e+04 -2.11012e+03 -1.48531e+05 5.64628e+02 -1.35622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56600e+04 -7.99617e+04 4.18944e+04 3.06434e+02 2.51783e+02 Constr. rmsd 3.31071e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3849999 vol min/aver 0.316! load imb.: force 4.9% pme mesh/force 1.216 Step Time 3850000 7700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23519e+03 2.41641e+04 1.69840e+04 1.75586e+02 2.86561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39470e+04 -2.22960e+03 -1.49403e+05 5.41231e+02 -1.36614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46689e+04 -8.19446e+04 4.19115e+04 3.00978e+02 5.14749e+01 Constr. rmsd 3.10294e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3854999 vol min/aver 0.277! load imb.: force 7.1% pme mesh/force 1.242 Step Time 3855000 7710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39462e+03 2.40688e+04 1.67716e+04 1.65606e+02 2.78352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42298e+04 -2.07142e+03 -1.48470e+05 5.67183e+02 -1.36020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50570e+04 -8.09631e+04 4.20308e+04 3.03115e+02 6.29164e+01 Constr. rmsd 3.12800e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3859999 vol min/aver 0.272! load imb.: force 7.0% pme mesh/force 1.341 Step Time 3860000 7720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35943e+03 2.38985e+04 1.68778e+04 1.51464e+02 2.86743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40844e+04 -2.44066e+03 -1.48026e+05 5.61734e+02 -1.35835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44659e+04 -8.13687e+04 4.22049e+04 2.99860e+02 -1.48360e+01 Constr. rmsd 3.16097e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3864999 vol min/aver 0.296! load imb.: force 6.5% pme mesh/force 1.242 Step Time 3865000 7730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25233e+03 2.43485e+04 1.66943e+04 1.87524e+02 2.78381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37978e+04 -2.98029e+03 -1.48031e+05 5.73961e+02 -1.35968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55036e+04 -8.04647e+04 4.23472e+04 3.05573e+02 1.85069e+02 Constr. rmsd 3.35209e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3869999 vol min/aver 0.279! load imb.: force 5.7% pme mesh/force 1.212 Step Time 3870000 7740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39199e+03 2.40186e+04 1.67439e+04 1.52727e+02 2.81717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34361e+04 -2.14292e+03 -1.49714e+05 5.99928e+02 -1.36569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49272e+04 -8.16416e+04 4.24803e+04 3.02400e+02 -1.32286e+02 Constr. rmsd 3.05647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3874999 vol min/aver 0.290! load imb.: force 8.7% pme mesh/force 1.193 Step Time 3875000 7750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36019e+03 2.40980e+04 1.68152e+04 1.56551e+02 2.82309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34287e+04 -2.93915e+03 -1.48057e+05 6.06652e+02 -1.35565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53930e+04 -8.01723e+04 4.25718e+04 3.04964e+02 -4.91410e+02 Constr. rmsd 3.23515e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3879999 vol min/aver 0.291! load imb.: force 6.3% pme mesh/force 1.203 Step Time 3880000 7760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49522e+03 2.37501e+04 1.68707e+04 1.89327e+02 2.84650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36714e+04 -2.66873e+03 -1.48035e+05 5.86904e+02 -1.35637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53213e+04 -8.03152e+04 4.28576e+04 3.04570e+02 -1.93259e+02 Constr. rmsd 3.27054e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3884999 vol min/aver 0.292! load imb.: force 6.5% pme mesh/force 1.209 Step Time 3885000 7770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25281e+03 2.40335e+04 1.68908e+04 1.82065e+02 2.86322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37753e+04 -2.58866e+03 -1.48199e+05 5.86317e+02 -1.35754e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53924e+04 -8.03615e+04 4.30189e+04 3.04961e+02 5.63088e+01 Constr. rmsd 3.14347e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3889999 vol min/aver 0.265! load imb.: force 6.9% pme mesh/force 1.191 Step Time 3890000 7780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50050e+03 2.41806e+04 1.66981e+04 1.84541e+02 2.77153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36939e+04 -2.37132e+03 -1.47678e+05 5.95403e+02 -1.34813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53612e+04 -7.94519e+04 4.28815e+04 3.04789e+02 -1.52177e+02 Constr. rmsd 3.22029e-06 DD step 3894999 vol min/aver 0.336 load imb.: force 6.8% pme mesh/force 1.188 Step Time 3895000 7790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33406e+03 2.38021e+04 1.67758e+04 2.17988e+02 2.75608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39731e+04 -2.99923e+03 -1.47402e+05 5.51896e+02 -1.35936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53361e+04 -8.05999e+04 4.31412e+04 3.04651e+02 -2.38216e+02 Constr. rmsd 3.21491e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3899999 vol min/aver 0.302! load imb.: force 5.8% pme mesh/force 1.259 Step Time 3900000 7800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39595e+03 2.42180e+04 1.67035e+04 1.53558e+02 2.71410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36071e+04 -2.63288e+03 -1.47752e+05 5.86410e+02 -1.35220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55702e+04 -7.96500e+04 4.32306e+04 3.05940e+02 1.35934e+01 Constr. rmsd 3.16260e-06 DD step 3904999 vol min/aver 0.383 load imb.: force 7.2% pme mesh/force 1.211 Step Time 3905000 7810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41792e+03 2.41403e+04 1.69158e+04 1.94355e+02 2.76429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36795e+04 -2.51201e+03 -1.47887e+05 5.38067e+02 -1.35107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48593e+04 -8.02481e+04 4.34721e+04 3.02026e+02 -2.84600e+02 Constr. rmsd 3.16195e-06 DD step 3909999 vol min/aver 0.332 load imb.: force 8.3% pme mesh/force 1.209 Step Time 3910000 7820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40004e+03 2.44665e+04 1.71000e+04 1.89710e+02 2.82226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37254e+04 -2.43336e+03 -1.48222e+05 5.83513e+02 -1.34819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53825e+04 -7.94362e+04 4.36520e+04 3.04906e+02 1.37429e+02 Constr. rmsd 3.17152e-06 DD step 3914999 vol min/aver 0.323 load imb.: force 7.1% pme mesh/force 1.219 Step Time 3915000 7830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37146e+03 2.44186e+04 1.70113e+04 1.42722e+02 2.86200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37998e+04 -2.74050e+03 -1.48357e+05 5.79126e+02 -1.35512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53337e+04 -8.01782e+04 4.39624e+04 3.04638e+02 -2.03613e+02 Constr. rmsd 3.18724e-06 DD step 3919999 vol min/aver 0.376 load imb.: force 6.7% pme mesh/force 1.228 Step Time 3920000 7840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24579e+03 2.40940e+04 1.68739e+04 1.93176e+02 2.86210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36478e+04 -2.37303e+03 -1.48905e+05 5.75877e+02 -1.36081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48474e+04 -8.12334e+04 4.42426e+04 3.01960e+02 -1.50277e+02 Constr. rmsd 3.08681e-06 DD step 3924999 vol min/aver 0.325 load imb.: force 4.9% pme mesh/force 1.209 Step Time 3925000 7850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25455e+03 2.42624e+04 1.68445e+04 1.46351e+02 2.77454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37661e+04 -2.38525e+03 -1.49207e+05 5.65656e+02 -1.36511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59505e+04 -8.05602e+04 4.42287e+04 3.08034e+02 -2.70371e+02 Constr. rmsd 3.20573e-06 DD step 3929999 vol min/aver 0.300 load imb.: force 4.8% pme mesh/force 1.183 Step Time 3930000 7860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49140e+03 2.38479e+04 1.65498e+04 1.61103e+02 2.78356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35193e+04 -2.81431e+03 -1.48283e+05 5.80366e+02 -1.36202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51603e+04 -8.10418e+04 4.42685e+04 3.03683e+02 -2.25025e+02 Constr. rmsd 3.28421e-06 DD step 3934999 vol min/aver 0.309 load imb.: force 4.7% pme mesh/force 1.241 Step Time 3935000 7870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34449e+03 2.39768e+04 1.67971e+04 1.87507e+02 2.85222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37648e+04 -2.83967e+03 -1.48280e+05 5.58607e+02 -1.36168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51272e+04 -8.10405e+04 4.45509e+04 3.03501e+02 1.81864e+02 Constr. rmsd 3.21135e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3939999 vol min/aver 0.278! load imb.: force 7.7% pme mesh/force 1.258 Step Time 3940000 7880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43002e+03 2.37104e+04 1.68840e+04 2.19102e+02 2.88206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33051e+04 -2.46504e+03 -1.48725e+05 5.83707e+02 -1.35786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60704e+04 -7.97152e+04 4.46987e+04 3.08694e+02 3.13077e+02 Constr. rmsd 3.16726e-06 DD step 3944999 vol min/aver 0.302 load imb.: force 6.6% pme mesh/force 1.204 Step Time 3945000 7890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21778e+03 2.37767e+04 1.70777e+04 1.82636e+02 2.75203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35254e+04 -2.07785e+03 -1.49115e+05 5.94472e+02 -1.36117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49547e+04 -8.11624e+04 4.46786e+04 3.02551e+02 -5.10046e+02 Constr. rmsd 3.23472e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3949999 vol min/aver 0.287! load imb.: force 11.4% pme mesh/force 1.222 Step Time 3950000 7900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50137e+03 2.38853e+04 1.69443e+04 1.66290e+02 2.87116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36499e+04 -2.35477e+03 -1.48073e+05 5.64618e+02 -1.35145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53481e+04 -7.97965e+04 4.50315e+04 3.04717e+02 2.94743e+02 Constr. rmsd 3.27828e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3954999 vol min/aver 0.302! load imb.: force 6.9% pme mesh/force 1.196 Step Time 3955000 7910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38865e+03 2.42291e+04 1.69516e+04 1.58854e+02 2.81702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38215e+04 -2.85072e+03 -1.48605e+05 5.09911e+02 -1.36222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53634e+04 -8.08585e+04 4.53749e+04 3.04801e+02 -2.78375e+02 Constr. rmsd 3.24164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3959999 vol min/aver 0.290! load imb.: force 7.1% pme mesh/force 1.210 Step Time 3960000 7920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20977e+03 2.39185e+04 1.68680e+04 1.81748e+02 2.75497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36208e+04 -2.37131e+03 -1.48224e+05 5.56372e+02 -1.35727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50090e+04 -8.07180e+04 4.54272e+04 3.02850e+02 3.17291e+02 Constr. rmsd 3.33773e-06 DD step 3964999 vol min/aver 0.305 load imb.: force 7.8% pme mesh/force 1.229 Step Time 3965000 7930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24409e+03 2.37975e+04 1.70750e+04 1.56586e+02 2.96508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35889e+04 -1.91658e+03 -1.49899e+05 5.46297e+02 -1.36619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47999e+04 -8.18195e+04 4.56199e+04 3.01699e+02 4.83147e+02 Constr. rmsd 3.09208e-06 DD step 3969999 vol min/aver 0.278 load imb.: force 7.3% pme mesh/force 1.336 Step Time 3970000 7940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44205e+03 2.41675e+04 1.67982e+04 1.71590e+02 2.77519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38703e+04 -2.57816e+03 -1.47895e+05 5.93752e+02 -1.35395e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53506e+04 -8.00448e+04 4.54385e+04 3.04731e+02 -3.10541e+02 Constr. rmsd 3.25765e-06 DD step 3974999 vol min/aver 0.296 load imb.: force 5.1% pme mesh/force 1.238 Step Time 3975000 7950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29904e+03 2.40866e+04 1.68525e+04 1.56635e+02 2.79120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41158e+04 -2.18828e+03 -1.48030e+05 5.90359e+02 -1.35557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51238e+04 -8.04335e+04 4.56422e+04 3.03482e+02 1.88028e+02 Constr. rmsd 3.20863e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3979999 vol min/aver 0.283! load imb.: force 14.6% pme mesh/force 1.219 Step Time 3980000 7960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21765e+03 2.40840e+04 1.68471e+04 1.56396e+02 2.77968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35722e+04 -2.67910e+03 -1.47783e+05 5.58896e+02 -1.35391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51552e+04 -8.02356e+04 4.58507e+04 3.03655e+02 -5.71701e+02 Constr. rmsd 3.13030e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3984999 vol min/aver 0.281! load imb.: force 8.6% pme mesh/force 1.238 Step Time 3985000 7970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42582e+03 2.39237e+04 1.71599e+04 1.84916e+02 2.82296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37225e+04 -2.24288e+03 -1.48223e+05 5.39698e+02 -1.35131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51169e+04 -8.00145e+04 4.60686e+04 3.03444e+02 5.09170e+02 Constr. rmsd 3.27443e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3989999 vol min/aver 0.284! load imb.: force 6.5% pme mesh/force 1.191 Step Time 3990000 7980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63742e+03 2.36783e+04 1.69384e+04 1.74568e+02 2.77213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35744e+04 -3.15726e+03 -1.47928e+05 5.80394e+02 -1.35879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51034e+04 -8.07753e+04 4.62620e+04 3.03370e+02 -6.34505e+02 Constr. rmsd 3.24356e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3994999 vol min/aver 0.286! load imb.: force 8.4% pme mesh/force 1.169 Step Time 3995000 7990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32970e+03 2.41886e+04 1.70844e+04 1.45629e+02 2.86950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38987e+04 -2.65297e+03 -1.47654e+05 6.16475e+02 -1.34971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53665e+04 -7.96046e+04 4.63083e+04 3.04818e+02 2.66648e+02 Constr. rmsd 3.24051e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 3999999 vol min/aver 0.279! load imb.: force 6.4% pme mesh/force 1.194 Step Time 4000000 8000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28811e+03 2.41539e+04 1.69203e+04 1.68373e+02 2.91792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41044e+04 -2.24367e+03 -1.47602e+05 5.94364e+02 -1.34907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52063e+04 -7.97011e+04 4.65315e+04 3.03936e+02 1.83124e+01 Constr. rmsd 3.10483e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4004999 vol min/aver 0.290! load imb.: force 5.6% pme mesh/force 1.271 Step Time 4005000 8010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30124e+03 2.40004e+04 1.69780e+04 1.84261e+02 2.92055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38907e+04 -2.23076e+03 -1.48641e+05 5.90651e+02 -1.35787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53552e+04 -8.04319e+04 4.68698e+04 3.04756e+02 2.94184e+02 Constr. rmsd 3.21806e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4009999 vol min/aver 0.280! load imb.: force 6.6% pme mesh/force 1.256 Step Time 4010000 8020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52383e+03 2.41749e+04 1.70398e+04 1.81335e+02 2.82806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38528e+04 -2.65071e+03 -1.47981e+05 5.64715e+02 -1.35172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52121e+04 -7.99599e+04 4.68739e+04 3.03968e+02 -7.11941e+01 Constr. rmsd 3.19830e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4014999 vol min/aver 0.276! load imb.: force 5.1% pme mesh/force 1.203 Step Time 4015000 8030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21314e+03 2.35428e+04 1.66780e+04 1.62205e+02 2.88943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38075e+04 -2.44661e+03 -1.48342e+05 5.74439e+02 -1.36536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50447e+04 -8.14914e+04 4.70951e+04 3.03047e+02 7.67134e+01 Constr. rmsd 3.36408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4019999 vol min/aver 0.276! load imb.: force 10.3% pme mesh/force 1.236 Step Time 4020000 8040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42394e+03 2.38579e+04 1.68632e+04 1.51135e+02 2.76344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42010e+04 -2.97995e+03 -1.47425e+05 6.10409e+02 -1.35936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58905e+04 -8.00450e+04 4.72466e+04 3.07703e+02 -8.19733e+02 Constr. rmsd 3.09018e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4024999 vol min/aver 0.284! load imb.: force 6.9% pme mesh/force 1.232 Step Time 4025000 8050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23602e+03 2.40339e+04 1.67846e+04 1.31410e+02 2.89613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36803e+04 -2.92784e+03 -1.48305e+05 6.00282e+02 -1.36230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53509e+04 -8.08795e+04 4.74237e+04 3.04733e+02 -4.67503e+02 Constr. rmsd 3.27795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4029999 vol min/aver 0.283! load imb.: force 9.7% pme mesh/force 1.244 Step Time 4030000 8060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42948e+03 2.36717e+04 1.65872e+04 1.64903e+02 2.81503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38372e+04 -2.38290e+03 -1.48564e+05 5.77805e+02 -1.36538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47107e+04 -8.18273e+04 4.76452e+04 3.01208e+02 1.10957e+02 Constr. rmsd 3.22853e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4034999 vol min/aver 0.287! load imb.: force 5.0% pme mesh/force 1.230 Step Time 4035000 8070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28890e+03 2.40688e+04 1.70647e+04 1.59617e+02 2.82434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41539e+04 -2.44084e+03 -1.48354e+05 6.25865e+02 -1.35916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46646e+04 -8.12515e+04 4.77653e+04 3.00954e+02 2.38603e+02 Constr. rmsd 3.10466e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4039999 vol min/aver 0.285! load imb.: force 7.2% pme mesh/force 1.225 Step Time 4040000 8080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37888e+03 2.41005e+04 1.68730e+04 1.58977e+02 2.83939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37040e+04 -2.48230e+03 -1.47773e+05 5.35552e+02 -1.35073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49479e+04 -8.01254e+04 4.78268e+04 3.02514e+02 -2.42538e+02 Constr. rmsd 3.32645e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4044999 vol min/aver 0.287! load imb.: force 6.5% pme mesh/force 1.219 Step Time 4045000 8090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28680e+03 2.42247e+04 1.68831e+04 1.39419e+02 2.86183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35810e+04 -2.56205e+03 -1.48569e+05 5.99051e+02 -1.35717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52369e+04 -8.04801e+04 4.81258e+04 3.04105e+02 -5.52204e+01 Constr. rmsd 3.28182e-06 DD step 4049999 vol min/aver 0.295 load imb.: force 5.3% pme mesh/force 1.239 Step Time 4050000 8100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29788e+03 2.44307e+04 1.67876e+04 1.88656e+02 2.76823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35637e+04 -2.45649e+03 -1.48261e+05 5.52791e+02 -1.35255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50705e+04 -8.01843e+04 4.82867e+04 3.03189e+02 -5.72884e+01 Constr. rmsd 3.09409e-06 DD step 4054999 vol min/aver 0.312 load imb.: force 9.7% pme mesh/force 1.339 Step Time 4055000 8110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38092e+03 2.41614e+04 1.70221e+04 1.66259e+02 2.85259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39869e+04 -2.69981e+03 -1.47979e+05 6.15276e+02 -1.35468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50506e+04 -8.04170e+04 4.83297e+04 3.03079e+02 -1.14224e+02 Constr. rmsd 3.25595e-06 DD step 4059999 vol min/aver 0.302 load imb.: force 8.5% pme mesh/force 1.190 Step Time 4060000 8120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35899e+03 2.41210e+04 1.69135e+04 1.84071e+02 2.81339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41158e+04 -2.66996e+03 -1.47590e+05 5.47541e+02 -1.35437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45793e+04 -8.08579e+04 4.83410e+04 3.00485e+02 -4.55985e+02 Constr. rmsd 3.13620e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4064999 vol min/aver 0.286! load imb.: force 7.0% pme mesh/force 1.197 Step Time 4065000 8130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34614e+03 2.37944e+04 1.68278e+04 2.14678e+02 2.86794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37908e+04 -1.62254e+03 -1.48474e+05 5.60642e+02 -1.35276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57349e+04 -7.95410e+04 4.87075e+04 3.06846e+02 4.00578e+02 Constr. rmsd 3.24842e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4069999 vol min/aver 0.276! load imb.: force 5.6% pme mesh/force 1.185 Step Time 4070000 8140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46198e+03 2.40269e+04 1.69840e+04 1.58804e+02 2.91046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37216e+04 -2.39607e+03 -1.48610e+05 5.62132e+02 -1.35623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49450e+04 -8.06783e+04 4.91936e+04 3.02498e+02 1.26897e+02 Constr. rmsd 3.15258e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4074999 vol min/aver 0.285! load imb.: force 7.1% pme mesh/force 1.222 Step Time 4075000 8150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16798e+03 2.43172e+04 1.68268e+04 2.12472e+02 2.83899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37851e+04 -2.98794e+03 -1.47255e+05 5.57798e+02 -1.35107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59753e+04 -7.91319e+04 4.91675e+04 3.08170e+02 -2.19968e+02 Constr. rmsd 3.20647e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4079999 vol min/aver 0.286! load imb.: force 5.1% pme mesh/force 1.213 Step Time 4080000 8160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25975e+03 2.40468e+04 1.68874e+04 1.46164e+02 2.91347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37429e+04 -3.31906e+03 -1.46452e+05 5.51076e+02 -1.34709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56801e+04 -7.90293e+04 4.92505e+04 3.06545e+02 3.47022e+02 Constr. rmsd 3.15786e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4084999 vol min/aver 0.272! load imb.: force 7.9% pme mesh/force 1.372 Step Time 4085000 8170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30370e+03 2.36778e+04 1.69586e+04 1.69523e+02 2.87422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36581e+04 -2.88775e+03 -1.47820e+05 6.05168e+02 -1.35777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45435e+04 -8.12338e+04 4.94958e+04 3.00287e+02 2.09350e+02 Constr. rmsd 3.03528e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4089999 vol min/aver 0.280! load imb.: force 7.7% pme mesh/force 1.417 Step Time 4090000 8180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41361e+03 2.35328e+04 1.68516e+04 1.82123e+02 2.74967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35089e+04 -2.78767e+03 -1.49047e+05 5.47992e+02 -1.37066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48833e+04 -8.21822e+04 4.97258e+04 3.02158e+02 -5.45992e+02 Constr. rmsd 3.08928e-06 DD step 4094999 vol min/aver 0.299 load imb.: force 6.1% pme mesh/force 1.200 Step Time 4095000 8190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30737e+03 2.40400e+04 1.69725e+04 1.84672e+02 2.84772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36631e+04 -2.28387e+03 -1.49087e+05 5.68313e+02 -1.36113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50036e+04 -8.11094e+04 4.98523e+04 3.02820e+02 -2.76239e+02 Constr. rmsd 3.23515e-06 DD step 4099999 vol min/aver 0.301 load imb.: force 8.4% pme mesh/force 1.155 Step Time 4100000 8200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35039e+03 2.38704e+04 1.70988e+04 1.82089e+02 2.81149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34271e+04 -2.38068e+03 -1.48355e+05 5.62224e+02 -1.35287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51626e+04 -8.01243e+04 4.99961e+04 3.03696e+02 -1.32237e+01 Constr. rmsd 3.25254e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4104999 vol min/aver 0.323! load imb.: force 5.0% pme mesh/force 1.237 Step Time 4105000 8210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38366e+03 2.37260e+04 1.69464e+04 1.46817e+02 2.78135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34064e+04 -2.97066e+03 -1.47756e+05 5.23892e+02 -1.35625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52488e+04 -8.03762e+04 4.99493e+04 3.04171e+02 -1.53712e+02 Constr. rmsd 3.13190e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4109999 vol min/aver 0.304! load imb.: force 7.0% pme mesh/force 1.201 Step Time 4110000 8220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39579e+03 2.40672e+04 1.69194e+04 1.85345e+02 2.81780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36612e+04 -2.80323e+03 -1.48359e+05 5.74864e+02 -1.35863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46486e+04 -8.12148e+04 5.02660e+04 3.00866e+02 1.19999e+02 Constr. rmsd 3.13067e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4114999 vol min/aver 0.286! load imb.: force 10.8% pme mesh/force 1.257 Step Time 4115000 8230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40892e+03 2.38865e+04 1.69988e+04 1.81345e+02 2.85521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38463e+04 -2.19288e+03 -1.47972e+05 5.53674e+02 -1.35127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52241e+04 -7.99027e+04 5.05949e+04 3.04035e+02 1.75326e+02 Constr. rmsd 3.26731e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4119999 vol min/aver 0.293! load imb.: force 5.9% pme mesh/force 1.288 Step Time 4120000 8240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47889e+03 2.37192e+04 1.71164e+04 1.55945e+02 2.86118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37839e+04 -2.53554e+03 -1.47457e+05 5.75052e+02 -1.34869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53590e+04 -7.95105e+04 5.04436e+04 3.04777e+02 -5.30572e+01 Constr. rmsd 3.12332e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4124999 vol min/aver 0.286! load imb.: force 7.9% pme mesh/force 1.292 Step Time 4125000 8250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40454e+03 2.38418e+04 1.68937e+04 1.93359e+02 2.89972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36702e+04 -2.20144e+03 -1.49136e+05 5.77731e+02 -1.36197e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47991e+04 -8.13980e+04 5.07364e+04 3.01694e+02 1.18252e+02 Constr. rmsd 3.20379e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4129999 vol min/aver 0.292! load imb.: force 7.7% pme mesh/force 1.189 Step Time 4130000 8260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31761e+03 2.39882e+04 1.70733e+04 1.84541e+02 2.94662e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34522e+04 -2.53030e+03 -1.48229e+05 5.62310e+02 -1.35139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50903e+04 -8.00491e+04 5.08478e+04 3.03298e+02 1.08172e+02 Constr. rmsd 3.25655e-06 DD step 4134999 vol min/aver 0.286 load imb.: force 6.3% pme mesh/force 1.213 Step Time 4135000 8270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25263e+03 2.41379e+04 1.69455e+04 1.79436e+02 2.86518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38479e+04 -2.04259e+03 -1.48721e+05 5.87009e+02 -1.35644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42720e+04 -8.13722e+04 5.12431e+04 2.98793e+02 4.01191e+01 Constr. rmsd 3.14272e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4139999 vol min/aver 0.284! load imb.: force 5.5% pme mesh/force 1.301 Step Time 4140000 8280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56852e+03 2.37381e+04 1.70358e+04 1.62035e+02 2.89109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36469e+04 -2.63432e+03 -1.47976e+05 5.73956e+02 -1.35288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57776e+04 -7.95099e+04 5.12374e+04 3.07082e+02 4.35947e+02 Constr. rmsd 3.27283e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4144999 vol min/aver 0.300! load imb.: force 13.2% pme mesh/force 1.370 Step Time 4145000 8290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22245e+03 2.37820e+04 1.70090e+04 1.91666e+02 2.93345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37018e+04 -2.57817e+03 -1.47870e+05 6.26663e+02 -1.35384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46149e+04 -8.07695e+04 5.11813e+04 3.00680e+02 -4.64690e+01 Constr. rmsd 3.06463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4149999 vol min/aver 0.281! load imb.: force 9.1% pme mesh/force 1.160 Step Time 4150000 8300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37858e+03 2.35458e+04 1.67469e+04 1.65817e+02 2.75812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35692e+04 -2.71876e+03 -1.48125e+05 5.34880e+02 -1.36283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37114e+04 -8.25719e+04 5.15656e+04 2.95706e+02 -1.64881e+02 Constr. rmsd 3.04940e-06 DD step 4154999 vol min/aver 0.310 load imb.: force 9.5% pme mesh/force 1.251 Step Time 4155000 8310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47579e+03 2.39240e+04 1.68602e+04 1.82529e+02 2.81905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35348e+04 -2.03340e+03 -1.49052e+05 5.82248e+02 -1.35776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54016e+04 -8.03744e+04 5.15864e+04 3.05012e+02 -2.52923e+02 Constr. rmsd 3.12638e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4159999 vol min/aver 0.296! load imb.: force 5.4% pme mesh/force 1.256 Step Time 4160000 8320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25606e+03 2.40983e+04 1.69237e+04 1.46133e+02 2.85263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35836e+04 -2.37390e+03 -1.48467e+05 6.15525e+02 -1.35532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49258e+04 -8.06061e+04 5.18165e+04 3.02392e+02 2.23470e+02 Constr. rmsd 3.19021e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4164999 vol min/aver 0.301! load imb.: force 5.6% pme mesh/force 1.214 Step Time 4165000 8330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56798e+03 2.39840e+04 1.68822e+04 1.68015e+02 2.82152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35147e+04 -2.46824e+03 -1.48501e+05 5.84561e+02 -1.35476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47847e+04 -8.06916e+04 5.20707e+04 3.01615e+02 3.24393e+02 Constr. rmsd 3.10654e-06 DD step 4169999 vol min/aver 0.317 load imb.: force 6.9% pme mesh/force 1.221 Step Time 4170000 8340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43779e+03 2.40518e+04 1.68713e+04 1.69327e+02 2.76038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34395e+04 -3.04293e+03 -1.47665e+05 5.58050e+02 -1.35299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49255e+04 -8.03736e+04 5.23984e+04 3.02391e+02 -4.46071e+02 Constr. rmsd 3.29934e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4174999 vol min/aver 0.299! load imb.: force 10.1% pme mesh/force 1.185 Step Time 4175000 8350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39319e+03 2.42381e+04 1.66561e+04 1.44958e+02 2.77562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36740e+04 -2.86617e+03 -1.47904e+05 5.71665e+02 -1.35664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56030e+04 -8.00614e+04 5.24978e+04 3.06121e+02 -6.33376e+01 Constr. rmsd 3.18440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4179999 vol min/aver 0.289! load imb.: force 5.3% pme mesh/force 1.353 Step Time 4180000 8360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30656e+03 2.37123e+04 1.67744e+04 1.36454e+02 2.87661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32227e+04 -2.46746e+03 -1.48586e+05 5.58254e+02 -1.35911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49120e+04 -8.09991e+04 5.24648e+04 3.02316e+02 -4.61738e+02 Constr. rmsd 3.22441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4184999 vol min/aver 0.334! load imb.: force 5.8% pme mesh/force 1.242 Step Time 4185000 8370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28341e+03 2.40968e+04 1.71308e+04 1.73349e+02 2.84987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36405e+04 -2.20332e+03 -1.47672e+05 5.43852e+02 -1.34437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60583e+04 -7.83791e+04 5.26532e+04 3.08627e+02 2.40806e+02 Constr. rmsd 3.24605e-06 DD step 4189999 vol min/aver 0.333 load imb.: force 7.0% pme mesh/force 1.249 Step Time 4190000 8380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49339e+03 2.38867e+04 1.68490e+04 1.54566e+02 2.82242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33180e+04 -2.15801e+03 -1.49184e+05 5.91541e+02 -1.35862e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49851e+04 -8.08770e+04 5.28637e+04 3.02719e+02 3.60453e+02 Constr. rmsd 3.12434e-06 DD step 4194999 vol min/aver 0.401 load imb.: force 6.5% pme mesh/force 1.223 Step Time 4195000 8390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47198e+03 2.39555e+04 1.69146e+04 1.71974e+02 2.79242e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34061e+04 -2.76929e+03 -1.48104e+05 5.61259e+02 -1.35412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50277e+04 -8.03841e+04 5.29761e+04 3.02953e+02 -1.59415e+02 Constr. rmsd 3.11846e-06 DD step 4199999 vol min/aver 0.357 load imb.: force 6.3% pme mesh/force 1.245 Step Time 4200000 8400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23542e+03 2.43474e+04 1.68562e+04 1.72032e+02 2.86487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29875e+04 -2.12132e+03 -1.49221e+05 5.52161e+02 -1.35301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55682e+04 -7.97331e+04 5.31973e+04 3.05929e+02 1.94308e+02 Constr. rmsd 3.11696e-06 DD step 4204999 vol min/aver 0.408 load imb.: force 6.7% pme mesh/force 1.325 Step Time 4205000 8410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40999e+03 2.38421e+04 1.68394e+04 1.54907e+02 2.80230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34842e+04 -3.27598e+03 -1.47613e+05 5.76191e+02 -1.35748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45800e+04 -8.11680e+04 5.34231e+04 3.00488e+02 -2.90539e+02 Constr. rmsd 3.09027e-06 DD step 4209999 vol min/aver 0.306 load imb.: force 6.3% pme mesh/force 1.240 Step Time 4210000 8420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38279e+03 2.37327e+04 1.68756e+04 1.35951e+02 2.84457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31932e+04 -2.49177e+03 -1.48788e+05 5.63746e+02 -1.35938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49674e+04 -8.09701e+04 5.35350e+04 3.02621e+02 -3.05534e+02 Constr. rmsd 3.21769e-06 DD step 4214999 vol min/aver 0.341 load imb.: force 7.3% pme mesh/force 1.279 Step Time 4215000 8430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49163e+03 2.34453e+04 1.68776e+04 1.74245e+02 2.81233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33311e+04 -2.55451e+03 -1.48817e+05 5.69324e+02 -1.36332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57056e+04 -8.06265e+04 5.36818e+04 3.06685e+02 -4.95544e+02 Constr. rmsd 3.22745e-06 DD step 4219999 vol min/aver 0.326 load imb.: force 7.3% pme mesh/force 1.290 Step Time 4220000 8440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21148e+03 2.40577e+04 1.67884e+04 2.08637e+02 2.87430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30335e+04 -2.25174e+03 -1.49540e+05 5.69795e+02 -1.36115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48242e+04 -8.12903e+04 5.41836e+04 3.01833e+02 3.57772e+02 Constr. rmsd 3.18763e-06 DD step 4224999 vol min/aver 0.330 load imb.: force 5.7% pme mesh/force 1.269 Step Time 4225000 8450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46309e+03 2.40385e+04 1.71375e+04 1.92131e+02 2.90457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36867e+04 -2.58525e+03 -1.47460e+05 6.19346e+02 -1.34377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50075e+04 -7.93693e+04 5.41605e+04 3.02842e+02 9.49114e+01 Constr. rmsd 3.24355e-06 DD step 4229999 vol min/aver 0.371 load imb.: force 6.1% pme mesh/force 1.216 Step Time 4230000 8460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31801e+03 2.40232e+04 1.69259e+04 1.53667e+02 2.73858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37258e+04 -2.91966e+03 -1.47374e+05 5.49293e+02 -1.35311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55105e+04 -7.98004e+04 5.42506e+04 3.05611e+02 -2.38689e+02 Constr. rmsd 3.28250e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4234999 vol min/aver 0.310! load imb.: force 8.6% pme mesh/force 1.158 Step Time 4235000 8470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23744e+03 2.39127e+04 1.68265e+04 1.53916e+02 2.87018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34584e+04 -2.29740e+03 -1.48401e+05 5.58984e+02 -1.35597e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48561e+04 -8.07406e+04 5.42940e+04 3.02008e+02 4.83881e+02 Constr. rmsd 3.04697e-06 DD step 4239999 vol min/aver 0.310 load imb.: force 6.0% pme mesh/force 1.233 Step Time 4240000 8480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53546e+03 2.41750e+04 1.69254e+04 1.54351e+02 2.79238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35667e+04 -3.03187e+03 -1.47246e+05 6.12480e+02 -1.34650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50781e+04 -7.95714e+04 5.44122e+04 3.03231e+02 -3.64400e+02 Constr. rmsd 3.18691e-06 DD step 4244999 vol min/aver 0.368 load imb.: force 7.5% pme mesh/force 1.226 Step Time 4245000 8490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32409e+03 2.37290e+04 1.68207e+04 1.96891e+02 2.82703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31554e+04 -2.17038e+03 -1.49249e+05 5.36759e+02 -1.36140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47562e+04 -8.13842e+04 5.46693e+04 3.01458e+02 3.44870e+01 Constr. rmsd 3.18548e-06 DD step 4249999 vol min/aver 0.340 load imb.: force 5.9% pme mesh/force 1.208 Step Time 4250000 8500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34807e+03 2.40136e+04 1.66993e+04 1.66141e+02 2.80399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34076e+04 -2.18522e+03 -1.49208e+05 5.29842e+02 -1.36240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48813e+04 -8.13584e+04 5.48689e+04 3.02147e+02 1.15695e+02 Constr. rmsd 3.15627e-06 DD step 4254999 vol min/aver 0.375 load imb.: force 5.0% pme mesh/force 1.219 Step Time 4255000 8510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31492e+03 2.39814e+04 1.68267e+04 1.63403e+02 2.72024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36447e+04 -2.13497e+03 -1.48708e+05 5.91316e+02 -1.35890e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52909e+04 -8.05993e+04 5.50584e+04 3.04402e+02 -5.49879e+02 Constr. rmsd 3.22120e-06 DD step 4259999 vol min/aver 0.300 load imb.: force 6.0% pme mesh/force 1.259 Step Time 4260000 8520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39243e+03 2.39486e+04 1.67514e+04 1.36465e+02 2.83015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35639e+04 -2.95831e+03 -1.47575e+05 5.95105e+02 -1.35443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49459e+04 -8.04972e+04 5.53673e+04 3.02503e+02 9.36238e+01 Constr. rmsd 3.06257e-06 DD step 4264999 vol min/aver 0.348 load imb.: force 9.7% pme mesh/force 1.174 Step Time 4265000 8530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33428e+03 2.38552e+04 1.68774e+04 1.71259e+02 2.79958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36090e+04 -2.46184e+03 -1.49090e+05 5.83066e+02 -1.36540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46481e+04 -8.18922e+04 5.55348e+04 3.00863e+02 -3.26554e+01 Constr. rmsd 3.20264e-06 DD step 4269999 vol min/aver 0.375 load imb.: force 7.1% pme mesh/force 1.245 Step Time 4270000 8540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54611e+03 2.37518e+04 1.69094e+04 1.62521e+02 2.84583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36545e+04 -2.05582e+03 -1.49368e+05 5.74611e+02 -1.36288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55107e+04 -8.07773e+04 5.56307e+04 3.05612e+02 2.09156e+02 Constr. rmsd 3.26854e-06 DD step 4274999 vol min/aver 0.379 load imb.: force 6.6% pme mesh/force 1.295 Step Time 4275000 8550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31631e+03 2.40045e+04 1.69826e+04 1.59113e+02 2.88821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32294e+04 -2.64076e+03 -1.48447e+05 5.61225e+02 -1.35405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50122e+04 -8.03926e+04 5.57486e+04 3.02867e+02 5.64549e+02 Constr. rmsd 3.24590e-06 DD step 4279999 vol min/aver 0.406 load imb.: force 7.9% pme mesh/force 1.209 Step Time 4280000 8560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37288e+03 2.41557e+04 1.70292e+04 1.70646e+02 2.75278e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31491e+04 -2.23252e+03 -1.48526e+05 5.84958e+02 -1.34842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50080e+04 -7.98339e+04 5.56228e+04 3.02844e+02 -6.76053e+02 Constr. rmsd 3.19516e-06 DD step 4284999 vol min/aver 0.408 load imb.: force 9.7% pme mesh/force 1.230 Step Time 4285000 8570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45336e+03 2.42612e+04 1.69519e+04 1.84789e+02 2.82980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34330e+04 -2.14355e+03 -1.48792e+05 5.83698e+02 -1.35104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53752e+04 -7.97283e+04 5.60862e+04 3.04866e+02 2.39325e+02 Constr. rmsd 3.14640e-06 DD step 4289999 vol min/aver 0.319 load imb.: force 3.9% pme mesh/force 1.262 Step Time 4290000 8580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29614e+03 2.38993e+04 1.69035e+04 1.66814e+02 2.74463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36492e+04 -2.87232e+03 -1.48259e+05 5.86897e+02 -1.36183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48199e+04 -8.13630e+04 5.62794e+04 3.01809e+02 -1.11994e+02 Constr. rmsd 3.18093e-06 DD step 4294999 vol min/aver 0.322 load imb.: force 8.4% pme mesh/force 1.244 Step Time 4295000 8590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39655e+03 2.36365e+04 1.68511e+04 1.64741e+02 2.85676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31915e+04 -2.63028e+03 -1.49231e+05 5.96125e+02 -1.36551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43671e+04 -8.21836e+04 5.65181e+04 2.99316e+02 -4.23958e+01 Constr. rmsd 3.14958e-06 DD step 4299999 vol min/aver 0.371 load imb.: force 4.8% pme mesh/force 1.188 Step Time 4300000 8600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23367e+03 2.41252e+04 1.67264e+04 1.74668e+02 2.84716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35654e+04 -3.03538e+03 -1.47730e+05 5.66490e+02 -1.35657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52649e+04 -8.03925e+04 5.64627e+04 3.04259e+02 -3.82339e+01 Constr. rmsd 3.18989e-06 DD step 4304999 vol min/aver 0.348 load imb.: force 6.5% pme mesh/force 1.190 Step Time 4305000 8610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38930e+03 2.41037e+04 1.67826e+04 1.76351e+02 2.81167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31005e+04 -2.19922e+03 -1.48342e+05 5.80721e+02 -1.34797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51902e+04 -7.96067e+04 5.64511e+04 3.03848e+02 -2.62249e+02 Constr. rmsd 3.17274e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4309999 vol min/aver 0.314! load imb.: force 7.9% pme mesh/force 1.239 Step Time 4310000 8620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49321e+03 2.39395e+04 1.69610e+04 1.56999e+02 2.78465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34699e+04 -2.00517e+03 -1.48699e+05 5.99254e+02 -1.35239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53325e+04 -7.99067e+04 5.68720e+04 3.04631e+02 -1.72255e+02 Constr. rmsd 3.24921e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4314999 vol min/aver 0.330! load imb.: force 5.2% pme mesh/force 1.203 Step Time 4315000 8630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23463e+03 2.38510e+04 1.68700e+04 1.91461e+02 2.87133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38076e+04 -2.79296e+03 -1.47926e+05 5.84380e+02 -1.35924e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50506e+04 -8.08730e+04 5.70419e+04 3.03079e+02 -3.64964e+02 Constr. rmsd 3.19185e-06 DD step 4319999 vol min/aver 0.361 load imb.: force 6.9% pme mesh/force 1.152 Step Time 4320000 8640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51168e+03 2.42033e+04 1.67216e+04 1.58341e+02 2.69622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39542e+04 -2.85128e+03 -1.47387e+05 5.39552e+02 -1.35362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53513e+04 -8.00106e+04 5.70483e+04 3.04735e+02 -4.83736e+02 Constr. rmsd 3.24795e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4324999 vol min/aver 0.299! load imb.: force 6.3% pme mesh/force 1.243 Step Time 4325000 8650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48271e+03 2.38408e+04 1.67650e+04 1.72915e+02 2.86663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35492e+04 -2.09979e+03 -1.48916e+05 6.01476e+02 -1.35836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49287e+04 -8.09072e+04 5.71973e+04 3.02408e+02 2.16891e+02 Constr. rmsd 3.26370e-06 DD step 4329999 vol min/aver 0.324 load imb.: force 6.1% pme mesh/force 1.282 Step Time 4330000 8660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32720e+03 2.43806e+04 1.68571e+04 1.72660e+02 2.76838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35505e+04 -2.43137e+03 -1.48406e+05 5.82176e+02 -1.35300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51992e+04 -8.01007e+04 5.75405e+04 3.03897e+02 -4.93608e+02 Constr. rmsd 3.26858e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4334999 vol min/aver 0.299! load imb.: force 5.0% pme mesh/force 1.225 Step Time 4335000 8670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54292e+03 2.40053e+04 1.68087e+04 1.65713e+02 2.79708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35897e+04 -1.99208e+03 -1.48296e+05 5.91782e+02 -1.34966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51339e+04 -7.98319e+04 5.75485e+04 3.03538e+02 2.62916e+02 Constr. rmsd 3.20492e-06 DD step 4339999 vol min/aver 0.323 load imb.: force 7.9% pme mesh/force 1.273 Step Time 4340000 8680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24964e+03 2.39901e+04 1.67276e+04 1.97357e+02 2.77708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31255e+04 -2.04044e+03 -1.49487e+05 5.64607e+02 -1.36146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47737e+04 -8.13727e+04 5.78665e+04 3.01555e+02 2.30744e+02 Constr. rmsd 3.19620e-06 DD step 4344999 vol min/aver 0.342 load imb.: force 6.4% pme mesh/force 1.225 Step Time 4345000 8690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43265e+03 2.38413e+04 1.67543e+04 1.77818e+02 2.86472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35504e+04 -2.61102e+03 -1.48839e+05 5.53010e+02 -1.36377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43319e+04 -8.20451e+04 5.82929e+04 2.99122e+02 7.55128e+02 Constr. rmsd 3.14835e-06 DD step 4349999 vol min/aver 0.292 load imb.: force 8.7% pme mesh/force 1.330 Step Time 4350000 8700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30468e+03 2.35804e+04 1.67183e+04 1.66881e+02 2.82496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32043e+04 -1.87661e+03 -1.49708e+05 5.95654e+02 -1.36598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42727e+04 -8.23253e+04 5.84091e+04 2.98796e+02 5.85384e+01 Constr. rmsd 3.11429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4354999 vol min/aver 0.291! load imb.: force 5.3% pme mesh/force 1.223 Step Time 4355000 8710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22765e+03 2.42778e+04 1.69721e+04 1.89408e+02 2.93090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31798e+04 -1.89077e+03 -1.49644e+05 5.93771e+02 -1.35523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51233e+04 -8.03997e+04 5.83994e+04 3.03479e+02 4.53536e+02 Constr. rmsd 3.05615e-06 DD step 4359999 vol min/aver 0.316 load imb.: force 6.1% pme mesh/force 1.253 Step Time 4360000 8720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51329e+03 2.39667e+04 1.68519e+04 1.73109e+02 2.81386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33866e+04 -1.90985e+03 -1.49347e+05 5.83640e+02 -1.35741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52307e+04 -8.05099e+04 5.86545e+04 3.04071e+02 3.11430e+01 Constr. rmsd 3.18060e-06 DD step 4364999 vol min/aver 0.342 load imb.: force 5.7% pme mesh/force 1.225 Step Time 4365000 8730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40326e+03 2.39659e+04 1.68388e+04 1.75279e+02 2.78405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29532e+04 -2.08618e+03 -1.49629e+05 5.76415e+02 -1.35925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48114e+04 -8.11135e+04 5.87049e+04 3.01762e+02 2.24837e+02 Constr. rmsd 3.11745e-06 DD step 4369999 vol min/aver 0.313 load imb.: force 7.2% pme mesh/force 1.198 Step Time 4370000 8740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41190e+03 2.41692e+04 1.70641e+04 1.82078e+02 2.87196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31472e+04 -2.93841e+03 -1.48730e+05 5.65618e+02 -1.35550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51025e+04 -8.04479e+04 5.87643e+04 3.03365e+02 -5.75567e+02 Constr. rmsd 3.09425e-06 DD step 4374999 vol min/aver 0.315 load imb.: force 6.5% pme mesh/force 1.194 Step Time 4375000 8750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25519e+03 2.41765e+04 1.65519e+04 1.46229e+02 2.75735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31818e+04 -2.93811e+03 -1.48043e+05 5.82748e+02 -1.35692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56585e+04 -8.00339e+04 5.88602e+04 3.06426e+02 -2.64792e+02 Constr. rmsd 3.23528e-06 DD step 4379999 vol min/aver 0.298 load imb.: force 4.6% pme mesh/force 1.205 Step Time 4380000 8760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43342e+03 2.39169e+04 1.67845e+04 1.63375e+02 2.82259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30098e+04 -1.96741e+03 -1.49355e+05 5.78914e+02 -1.35632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52007e+04 -8.04318e+04 5.92628e+04 3.03905e+02 3.35463e+02 Constr. rmsd 3.16409e-06 DD step 4384999 vol min/aver 0.301 load imb.: force 7.6% pme mesh/force 1.206 Step Time 4385000 8770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57040e+03 2.40732e+04 1.68873e+04 1.42759e+02 2.80089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32062e+04 -2.63116e+03 -1.48799e+05 5.70830e+02 -1.35591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50880e+04 -8.05027e+04 5.94102e+04 3.03285e+02 1.79141e+02 Constr. rmsd 3.03834e-06 DD step 4389999 vol min/aver 0.328 load imb.: force 5.8% pme mesh/force 1.269 Step Time 4390000 8780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30661e+03 2.37769e+04 1.67370e+04 1.75435e+02 2.81712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29361e+04 -2.26242e+03 -1.48868e+05 5.58442e+02 -1.35696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48888e+04 -8.08067e+04 5.93748e+04 3.02188e+02 1.28109e+02 Constr. rmsd 3.25371e-06 DD step 4394999 vol min/aver 0.382 load imb.: force 6.1% pme mesh/force 1.244 Step Time 4395000 8790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43326e+03 2.38159e+04 1.65959e+04 1.59891e+02 2.82052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32896e+04 -2.28642e+03 -1.49265e+05 5.70496e+02 -1.36445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43276e+04 -8.21176e+04 5.95730e+04 2.99099e+02 -1.42246e+02 Constr. rmsd 3.12370e-06 DD step 4399999 vol min/aver 0.338 load imb.: force 5.9% pme mesh/force 1.216 Step Time 4400000 8800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37577e+03 2.42398e+04 1.69391e+04 1.83065e+02 2.84553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33883e+04 -2.60694e+03 -1.48714e+05 5.44093e+02 -1.35582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39389e+04 -8.16427e+04 5.98621e+04 2.96959e+02 3.94770e+01 Constr. rmsd 3.15836e-06 DD step 4404999 vol min/aver 0.352 load imb.: force 7.3% pme mesh/force 1.233 Step Time 4405000 8810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34026e+03 2.41545e+04 1.66185e+04 1.61409e+02 2.79431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32528e+04 -2.47829e+03 -1.48051e+05 5.62280e+02 -1.35151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58137e+04 -7.93370e+04 5.98956e+04 3.07280e+02 5.06464e+02 Constr. rmsd 3.33855e-06 DD step 4409999 vol min/aver 0.434 load imb.: force 3.8% pme mesh/force 1.238 Step Time 4410000 8820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44282e+03 2.39657e+04 1.67425e+04 1.69235e+02 2.89739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30229e+04 -1.89504e+03 -1.49243e+05 5.90174e+02 -1.35354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54636e+04 -7.98900e+04 5.99553e+04 3.05353e+02 2.78471e+02 Constr. rmsd 3.28478e-06 DD step 4414999 vol min/aver 0.354 load imb.: force 6.7% pme mesh/force 1.206 Step Time 4415000 8830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33518e+03 2.35382e+04 1.67862e+04 1.84394e+02 2.82326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32980e+04 -1.67479e+03 -1.49498e+05 5.89787e+02 -1.36214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44564e+04 -8.17575e+04 6.02894e+04 2.99808e+02 3.67095e+02 Constr. rmsd 3.08629e-06 DD step 4419999 vol min/aver 0.399 load imb.: force 7.1% pme mesh/force 1.204 Step Time 4420000 8840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27345e+03 2.34201e+04 1.70456e+04 1.69316e+02 2.90690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33316e+04 -1.90515e+03 -1.49713e+05 5.42459e+02 -1.36592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47344e+04 -8.18580e+04 6.05084e+04 3.01338e+02 9.89914e+01 Constr. rmsd 3.17191e-06 DD step 4424999 vol min/aver 0.375 load imb.: force 9.1% pme mesh/force 1.235 Step Time 4425000 8850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35933e+03 2.40169e+04 1.66786e+04 1.78079e+02 2.74443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31702e+04 -2.22962e+03 -1.49789e+05 5.81845e+02 -1.36630e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42164e+04 -8.24133e+04 6.07223e+04 2.98487e+02 5.03089e+01 Constr. rmsd 3.25647e-06 DD step 4429999 vol min/aver 0.389 load imb.: force 7.0% pme mesh/force 1.255 Step Time 4430000 8860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32397e+03 2.39688e+04 1.66428e+04 1.58464e+02 2.74584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31575e+04 -2.26411e+03 -1.49585e+05 5.64541e+02 -1.36603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49875e+04 -8.16151e+04 6.09516e+04 3.02732e+02 1.34893e+02 Constr. rmsd 3.01774e-06 DD step 4434999 vol min/aver 0.371 load imb.: force 5.2% pme mesh/force 1.238 Step Time 4435000 8870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31318e+03 2.43837e+04 1.67977e+04 1.63282e+02 2.81576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31695e+04 -1.84518e+03 -1.48821e+05 5.72580e+02 -1.34789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58755e+04 -7.89139e+04 6.08101e+04 3.07620e+02 3.28586e+02 Constr. rmsd 3.38948e-06 DD step 4439999 vol min/aver 0.418 load imb.: force 8.4% pme mesh/force 1.259 Step Time 4440000 8880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37857e+03 2.39912e+04 1.67659e+04 1.97009e+02 2.78289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33136e+04 -1.85624e+03 -1.48780e+05 6.07215e+02 -1.35227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53831e+04 -7.98440e+04 6.09156e+04 3.04910e+02 -8.21566e+01 Constr. rmsd 3.23557e-06 DD step 4444999 vol min/aver 0.393 load imb.: force 7.9% pme mesh/force 1.248 Step Time 4445000 8890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31103e+03 2.42371e+04 1.68242e+04 1.70277e+02 2.77310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35434e+04 -2.03388e+03 -1.49715e+05 5.79560e+02 -1.36397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50045e+04 -8.13926e+04 6.14255e+04 3.02825e+02 2.48617e+02 Constr. rmsd 3.29493e-06 DD step 4449999 vol min/aver 0.389 load imb.: force 9.8% pme mesh/force 1.153 Step Time 4450000 8900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26088e+03 2.42777e+04 1.67088e+04 2.04337e+02 2.74917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32848e+04 -2.56147e+03 -1.49129e+05 5.67669e+02 -1.36207e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49508e+04 -8.12561e+04 6.16813e+04 3.02530e+02 -3.02296e+01 Constr. rmsd 3.08887e-06 DD step 4454999 vol min/aver 0.318 load imb.: force 9.1% pme mesh/force 1.257 Step Time 4455000 8910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27836e+03 2.37303e+04 1.68554e+04 1.43571e+02 2.85619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32654e+04 -2.03723e+03 -1.49224e+05 5.50943e+02 -1.36112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54237e+04 -8.06887e+04 6.16449e+04 3.05133e+02 2.48741e+02 Constr. rmsd 3.22973e-06 DD step 4459999 vol min/aver 0.322 load imb.: force 8.1% pme mesh/force 1.267 Step Time 4460000 8920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31145e+03 2.37763e+04 1.70362e+04 1.81062e+02 2.74626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33881e+04 -2.87072e+03 -1.48170e+05 5.71165e+02 -1.35806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51405e+04 -8.06659e+04 6.17853e+04 3.03574e+02 -5.30500e+02 Constr. rmsd 3.21051e-06 DD step 4464999 vol min/aver 0.349 load imb.: force 5.9% pme mesh/force 1.235 Step Time 4465000 8930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35785e+03 2.42385e+04 1.70153e+04 1.57089e+02 2.88453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35477e+04 -2.08545e+03 -1.48665e+05 6.18831e+02 -1.35026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61090e+04 -7.89174e+04 6.17889e+04 3.08906e+02 2.76949e+02 Constr. rmsd 3.38260e-06 DD step 4469999 vol min/aver 0.337 load imb.: force 6.4% pme mesh/force 1.250 Step Time 4470000 8940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55872e+03 2.39407e+04 1.69477e+04 2.30974e+02 2.81674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36459e+04 -2.31739e+03 -1.48415e+05 6.55107e+02 -1.35228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54732e+04 -7.97547e+04 6.20469e+04 3.05406e+02 -1.64956e+02 Constr. rmsd 3.08404e-06 DD step 4474999 vol min/aver 0.343 load imb.: force 6.7% pme mesh/force 1.201 Step Time 4475000 8950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32343e+03 2.36312e+04 1.66747e+04 1.58501e+02 2.85816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36419e+04 -1.93199e+03 -1.48634e+05 5.33812e+02 -1.36028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50373e+04 -8.09910e+04 6.22092e+04 3.03006e+02 1.77687e+01 Constr. rmsd 3.31176e-06 DD step 4479999 vol min/aver 0.388 load imb.: force 8.6% pme mesh/force 1.211 Step Time 4480000 8960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51057e+03 2.43286e+04 1.67576e+04 1.90920e+02 2.81842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34921e+04 -1.86798e+03 -1.48750e+05 6.24280e+02 -1.34879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50708e+04 -7.98085e+04 6.22466e+04 3.03190e+02 1.39372e+02 Constr. rmsd 3.16587e-06 DD step 4484999 vol min/aver 0.372 load imb.: force 9.6% pme mesh/force 1.202 Step Time 4485000 8970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29715e+03 2.39116e+04 1.66886e+04 1.47939e+02 2.80446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33964e+04 -2.32227e+03 -1.48814e+05 5.85391e+02 -1.36098e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50519e+04 -8.10458e+04 6.25922e+04 3.03086e+02 -8.06667e+01 Constr. rmsd 3.12452e-06 DD step 4489999 vol min/aver 0.339 load imb.: force 6.6% pme mesh/force 1.265 Step Time 4490000 8980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47578e+03 2.35143e+04 1.68155e+04 1.47330e+02 2.78199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35415e+04 -2.29269e+03 -1.48376e+05 5.57109e+02 -1.35918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50254e+04 -8.08925e+04 6.26369e+04 3.02940e+02 -1.43472e+02 Constr. rmsd 3.12515e-06 DD step 4494999 vol min/aver 0.345 load imb.: force 5.3% pme mesh/force 1.278 Step Time 4495000 8990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52492e+03 2.42262e+04 1.67911e+04 1.80197e+02 2.72412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34178e+04 -3.87033e+03 -1.46738e+05 5.85408e+02 -1.34994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57524e+04 -7.92414e+04 6.28981e+04 3.06943e+02 -7.45717e+02 Constr. rmsd 3.13728e-06 DD step 4499999 vol min/aver 0.377 load imb.: force 5.7% pme mesh/force 1.234 Step Time 4500000 9000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27979e+03 2.40298e+04 1.68055e+04 1.67423e+02 2.80417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35956e+04 -1.69295e+03 -1.49352e+05 5.33852e+02 -1.36020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50540e+04 -8.09659e+04 6.31522e+04 3.03098e+02 3.40718e+02 Constr. rmsd 3.15586e-06 DD step 4504999 vol min/aver 0.333 load imb.: force 4.2% pme mesh/force 1.219 Step Time 4505000 9010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23706e+03 2.41249e+04 1.66138e+04 1.33091e+02 2.70522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32656e+04 -2.87758e+03 -1.47716e+05 5.65719e+02 -1.35480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48878e+04 -8.05921e+04 6.33189e+04 3.02183e+02 -2.15643e+02 Constr. rmsd 3.22652e-06 DD step 4509999 vol min/aver 0.316 load imb.: force 6.8% pme mesh/force 1.163 Step Time 4510000 9020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36424e+03 2.40153e+04 1.67904e+04 1.61600e+02 2.80734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32187e+04 -2.22849e+03 -1.48432e+05 5.80536e+02 -1.35159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46748e+04 -8.04846e+04 6.32291e+04 3.01010e+02 -2.71882e+02 Constr. rmsd 3.14745e-06 DD step 4514999 vol min/aver 0.307 load imb.: force 6.7% pme mesh/force 1.371 Step Time 4515000 9030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44668e+03 2.42012e+04 1.69361e+04 1.82979e+02 2.88683e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35004e+04 -2.46404e+03 -1.47792e+05 5.98498e+02 -1.34505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55402e+04 -7.89645e+04 6.34046e+04 3.05774e+02 4.89235e+02 Constr. rmsd 3.15348e-06 DD step 4519999 vol min/aver 0.335 load imb.: force 14.0% pme mesh/force 1.284 Step Time 4520000 9040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36626e+03 2.41238e+04 1.67962e+04 1.69975e+02 2.82375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31315e+04 -2.45457e+03 -1.48833e+05 6.11334e+02 -1.35528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45646e+04 -8.09635e+04 6.37166e+04 3.00404e+02 2.20220e+02 Constr. rmsd 3.32000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4524999 vol min/aver 0.286! load imb.: force 8.6% pme mesh/force 1.260 Step Time 4525000 9050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33524e+03 2.38727e+04 1.69518e+04 1.81446e+02 2.92281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34533e+04 -2.97762e+03 -1.47717e+05 6.00150e+02 -1.35284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48520e+04 -8.04319e+04 6.37687e+04 3.01986e+02 2.04868e+02 Constr. rmsd 3.16100e-06 DD step 4529999 vol min/aver 0.344 load imb.: force 8.9% pme mesh/force 1.197 Step Time 4530000 9060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33468e+03 2.41529e+04 1.69562e+04 1.40269e+02 2.95140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34361e+04 -2.37778e+03 -1.47986e+05 5.89404e+02 -1.34675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52678e+04 -7.94075e+04 6.38225e+04 3.04275e+02 3.67894e+02 Constr. rmsd 3.17179e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4534999 vol min/aver 0.288! load imb.: force 6.4% pme mesh/force 1.212 Step Time 4535000 9070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45945e+03 2.38053e+04 1.68441e+04 1.67919e+02 2.83414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31274e+04 -2.59223e+03 -1.48568e+05 5.97810e+02 -1.35579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50376e+04 -8.05414e+04 6.40041e+04 3.03007e+02 -6.04787e+02 Constr. rmsd 3.07205e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4539999 vol min/aver 0.299! load imb.: force 6.5% pme mesh/force 1.218 Step Time 4540000 9080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32794e+03 2.39941e+04 1.66920e+04 1.79431e+02 2.71835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34006e+04 -2.74584e+03 -1.48686e+05 5.61261e+02 -1.36359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51521e+04 -8.12070e+04 6.44303e+04 3.03638e+02 -1.77580e+02 Constr. rmsd 3.07856e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4544999 vol min/aver 0.289! load imb.: force 6.7% pme mesh/force 1.202 Step Time 4545000 9090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36171e+03 2.39983e+04 1.69038e+04 1.70918e+02 2.77812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36104e+04 -1.74730e+03 -1.49320e+05 5.50602e+02 -1.35915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54673e+04 -8.04474e+04 6.44605e+04 3.05373e+02 7.87202e+02 Constr. rmsd 3.09340e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4549999 vol min/aver 0.300! load imb.: force 6.2% pme mesh/force 1.189 Step Time 4550000 9100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43063e+03 2.40589e+04 1.67962e+04 1.43485e+02 2.81298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33779e+04 -2.77929e+03 -1.48910e+05 5.75760e+02 -1.36249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52352e+04 -8.10140e+04 6.49001e+04 3.04095e+02 -4.88620e+02 Constr. rmsd 3.29409e-06 DD step 4554999 vol min/aver 0.315 load imb.: force 6.0% pme mesh/force 1.204 Step Time 4555000 9110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34316e+03 2.40404e+04 1.66892e+04 1.80358e+02 2.88023e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37173e+04 -2.63564e+03 -1.47870e+05 6.27414e+02 -1.35463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45118e+04 -8.09508e+04 6.45868e+04 3.00113e+02 3.00741e+01 Constr. rmsd 3.11725e-06 DD step 4559999 vol min/aver 0.331 load imb.: force 12.5% pme mesh/force 1.323 Step Time 4560000 9120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30410e+03 2.40340e+04 1.69170e+04 1.56402e+02 2.75814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35139e+04 -2.31450e+03 -1.48470e+05 6.01919e+02 -1.35527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52813e+04 -8.02459e+04 6.47677e+04 3.04349e+02 -2.21196e+02 Constr. rmsd 3.18755e-06 DD step 4564999 vol min/aver 0.324 load imb.: force 7.5% pme mesh/force 1.186 Step Time 4565000 9130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35151e+03 2.38994e+04 1.69319e+04 1.39169e+02 2.75838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35616e+04 -2.05531e+03 -1.49447e+05 5.85847e+02 -1.36398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56911e+04 -8.07068e+04 6.51245e+04 3.06606e+02 -1.56906e+02 Constr. rmsd 3.15347e-06 DD step 4569999 vol min/aver 0.329 load imb.: force 8.1% pme mesh/force 1.259 Step Time 4570000 9140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29925e+03 2.39059e+04 1.68751e+04 1.63101e+02 2.90225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34694e+04 -2.33421e+03 -1.48612e+05 5.85539e+02 -1.35684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49207e+04 -8.07634e+04 6.52648e+04 3.02364e+02 2.64211e+02 Constr. rmsd 3.19698e-06 DD step 4574999 vol min/aver 0.371 load imb.: force 7.5% pme mesh/force 1.208 Step Time 4575000 9150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28643e+03 2.42472e+04 1.65545e+04 1.84193e+02 2.83744e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33729e+04 -2.31374e+03 -1.47779e+05 5.48172e+02 -1.34808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44620e+04 -8.03463e+04 6.52052e+04 2.99838e+02 -1.84972e+02 Constr. rmsd 3.10122e-06 DD step 4579999 vol min/aver 0.344 load imb.: force 8.4% pme mesh/force 1.277 Step Time 4580000 9160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35826e+03 2.41247e+04 1.69217e+04 1.74043e+02 2.87742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34671e+04 -1.65054e+03 -1.49039e+05 5.57180e+02 -1.35143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50321e+04 -8.01111e+04 6.54234e+04 3.02977e+02 4.04402e+02 Constr. rmsd 3.07939e-06 DD step 4584999 vol min/aver 0.317 load imb.: force 5.6% pme mesh/force 1.250 Step Time 4585000 9170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35330e+03 2.41407e+04 1.69120e+04 1.11707e+02 2.82155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37545e+04 -2.72000e+03 -1.47782e+05 5.71641e+02 -1.35346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47637e+04 -8.05822e+04 6.57430e+04 3.01499e+02 -2.76455e+01 Constr. rmsd 3.17837e-06 DD step 4589999 vol min/aver 0.339 load imb.: force 6.3% pme mesh/force 1.232 Step Time 4590000 9180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32707e+03 2.41036e+04 1.67815e+04 1.60757e+02 2.77929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33185e+04 -2.08386e+03 -1.49070e+05 6.02187e+02 -1.35718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48542e+04 -8.08634e+04 6.59238e+04 3.01998e+02 -1.50210e+01 Constr. rmsd 3.05822e-06 DD step 4594999 vol min/aver 0.335 load imb.: force 6.3% pme mesh/force 1.234 Step Time 4595000 9190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40825e+03 2.40544e+04 1.68676e+04 1.92909e+02 2.84168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36757e+04 -2.60580e+03 -1.47902e+05 5.89478e+02 -1.35229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51999e+04 -8.00291e+04 6.59164e+04 3.03901e+02 -7.69665e+02 Constr. rmsd 3.09873e-06 DD step 4599999 vol min/aver 0.321 load imb.: force 10.3% pme mesh/force 1.202 Step Time 4600000 9200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23899e+03 2.35855e+04 1.67048e+04 1.66276e+02 2.84171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34797e+04 -2.08697e+03 -1.48455e+05 5.79673e+02 -1.35905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46984e+04 -8.12066e+04 6.59281e+04 3.01140e+02 -1.93421e+02 Constr. rmsd 3.25120e-06 DD step 4604999 vol min/aver 0.321 load imb.: force 4.8% pme mesh/force 1.211 Step Time 4605000 9210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28154e+03 2.37235e+04 1.64503e+04 1.43873e+02 2.75439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32343e+04 -1.90354e+03 -1.50043e+05 6.06857e+02 -1.37220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42225e+04 -8.29976e+04 6.64795e+04 2.98520e+02 4.67390e+02 Constr. rmsd 3.16083e-06 DD step 4609999 vol min/aver 0.417 load imb.: force 4.7% pme mesh/force 1.240 Step Time 4610000 9220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42025e+03 2.41389e+04 1.66667e+04 1.26954e+02 2.81962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31254e+04 -1.94950e+03 -1.48515e+05 6.07154e+02 -1.34811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55070e+04 -7.93038e+04 6.64600e+04 3.05592e+02 9.37864e+01 Constr. rmsd 3.20350e-06 DD step 4614999 vol min/aver 0.365 load imb.: force 7.3% pme mesh/force 1.196 Step Time 4615000 9230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29451e+03 2.42897e+04 1.69154e+04 1.46410e+02 2.79419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35664e+04 -2.39152e+03 -1.48344e+05 5.93736e+02 -1.35268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53210e+04 -7.99475e+04 6.65835e+04 3.04568e+02 -3.57540e+01 Constr. rmsd 3.19011e-06 DD step 4619999 vol min/aver 0.401 load imb.: force 5.6% pme mesh/force 1.276 Step Time 4620000 9240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36711e+03 2.39029e+04 1.68604e+04 1.71230e+02 2.78740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33140e+04 -2.07482e+03 -1.49079e+05 5.98287e+02 -1.35781e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51949e+04 -8.05859e+04 6.67513e+04 3.03874e+02 1.96859e+02 Constr. rmsd 3.18925e-06 DD step 4624999 vol min/aver 0.335 load imb.: force 7.8% pme mesh/force 1.276 Step Time 4625000 9250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53391e+03 2.39255e+04 1.69120e+04 1.95581e+02 2.78974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34279e+04 -2.63315e+03 -1.48351e+05 5.76467e+02 -1.35479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46265e+04 -8.08528e+04 6.70039e+04 3.00744e+02 -3.54444e+02 Constr. rmsd 3.13129e-06 DD step 4629999 vol min/aver 0.354 load imb.: force 6.9% pme mesh/force 1.227 Step Time 4630000 9260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40513e+03 2.41671e+04 1.68087e+04 1.94272e+02 2.77834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34864e+04 -2.00288e+03 -1.48915e+05 5.63654e+02 -1.35487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55797e+04 -7.99077e+04 6.71650e+04 3.05992e+02 1.40799e+02 Constr. rmsd 3.26888e-06 DD step 4634999 vol min/aver 0.349 load imb.: force 5.9% pme mesh/force 1.212 Step Time 4635000 9270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39825e+03 2.34494e+04 1.68246e+04 1.35032e+02 2.90226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36197e+04 -2.36892e+03 -1.48241e+05 5.90602e+02 -1.35930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43685e+04 -8.15614e+04 6.73648e+04 2.99324e+02 2.65984e+02 Constr. rmsd 3.13874e-06 DD step 4639999 vol min/aver 0.418 load imb.: force 6.9% pme mesh/force 1.236 Step Time 4640000 9280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31724e+03 2.40971e+04 1.68859e+04 1.70903e+02 2.85542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38084e+04 -2.92979e+03 -1.47078e+05 5.73565e+02 -1.34916e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52088e+04 -7.97071e+04 6.73771e+04 3.03950e+02 -6.04103e+02 Constr. rmsd 3.16194e-06 DD step 4644999 vol min/aver 0.351 load imb.: force 7.9% pme mesh/force 1.189 Step Time 4645000 9290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14618e+03 2.37426e+04 1.70358e+04 1.90496e+02 2.87919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34575e+04 -2.21356e+03 -1.49088e+05 6.20882e+02 -1.36144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44168e+04 -8.17270e+04 6.75574e+04 2.99590e+02 2.83223e+02 Constr. rmsd 3.21702e-06 DD step 4649999 vol min/aver 0.304 load imb.: force 7.2% pme mesh/force 1.223 Step Time 4650000 9300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46122e+03 2.42156e+04 1.69714e+04 1.65042e+02 2.81861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34523e+04 -2.55332e+03 -1.48291e+05 5.52729e+02 -1.35112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53971e+04 -7.97146e+04 6.77605e+04 3.04987e+02 7.74181e+01 Constr. rmsd 3.27396e-06 DD step 4654999 vol min/aver 0.307 load imb.: force 5.4% pme mesh/force 1.324 Step Time 4655000 9310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.01007e+03 2.41750e+04 1.70453e+04 1.60082e+02 2.80865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31304e+04 -2.30534e+03 -1.48704e+05 5.78250e+02 -1.35362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45815e+04 -8.07808e+04 6.77784e+04 3.00496e+02 5.07401e+02 Constr. rmsd 3.14905e-06 DD step 4659999 vol min/aver 0.351 load imb.: force 6.6% pme mesh/force 1.181 Step Time 4660000 9320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33149e+03 2.44413e+04 1.70859e+04 1.89409e+02 2.90680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33346e+04 -2.92633e+03 -1.47645e+05 5.65197e+02 -1.34386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52318e+04 -7.91544e+04 6.80478e+04 3.04077e+02 4.30949e+01 Constr. rmsd 3.26106e-06 DD step 4664999 vol min/aver 0.347 load imb.: force 4.4% pme mesh/force 1.259 Step Time 4665000 9330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41564e+03 2.40473e+04 1.69184e+04 1.60718e+02 2.88973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29583e+04 -2.38261e+03 -1.48277e+05 5.63232e+02 -1.34623e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54942e+04 -7.91292e+04 6.81421e+04 3.05521e+02 2.62172e+02 Constr. rmsd 3.31769e-06 DD step 4669999 vol min/aver 0.324 load imb.: force 11.5% pme mesh/force 1.279 Step Time 4670000 9340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50343e+03 2.39120e+04 1.69946e+04 1.48381e+02 2.81836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32337e+04 -2.15155e+03 -1.48609e+05 5.90508e+02 -1.35027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41359e+04 -8.08915e+04 6.82909e+04 2.98043e+02 -3.57209e+02 Constr. rmsd 3.00993e-06 DD step 4674999 vol min/aver 0.376 load imb.: force 5.9% pme mesh/force 1.194 Step Time 4675000 9350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48301e+03 2.40948e+04 1.69285e+04 1.53889e+02 2.78073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34322e+04 -2.86827e+03 -1.48271e+05 6.14826e+02 -1.35516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55912e+04 -7.99249e+04 6.85613e+04 3.06055e+02 -2.92784e+02 Constr. rmsd 3.12570e-06 DD step 4679999 vol min/aver 0.347 load imb.: force 5.5% pme mesh/force 1.230 Step Time 4680000 9360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37397e+03 2.43026e+04 1.69955e+04 1.39426e+02 2.81004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29999e+04 -2.29343e+03 -1.49313e+05 5.84310e+02 -1.35400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51584e+04 -8.02419e+04 6.87902e+04 3.03673e+02 -4.15937e+01 Constr. rmsd 3.11314e-06 DD step 4684999 vol min/aver 0.329 load imb.: force 10.8% pme mesh/force 1.240 Step Time 4685000 9370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43928e+03 2.36879e+04 1.69300e+04 1.61769e+02 2.86570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33811e+04 -3.02574e+03 -1.48151e+05 5.56645e+02 -1.35917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48793e+04 -8.10375e+04 6.90335e+04 3.02136e+02 1.28446e+02 Constr. rmsd 3.20413e-06 DD step 4689999 vol min/aver 0.302 load imb.: force 7.6% pme mesh/force 1.200 Step Time 4690000 9380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32769e+03 2.39818e+04 1.67353e+04 1.51999e+02 2.86325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29648e+04 -3.07664e+03 -1.47436e+05 6.12465e+02 -1.34805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50348e+04 -7.97698e+04 6.89599e+04 3.02992e+02 -5.60343e+02 Constr. rmsd 3.12561e-06 DD step 4694999 vol min/aver 0.317 load imb.: force 11.0% pme mesh/force 1.221 Step Time 4695000 9390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44515e+03 2.44007e+04 1.68966e+04 1.79077e+02 2.76179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34014e+04 -1.98395e+03 -1.49047e+05 5.59052e+02 -1.35190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52974e+04 -7.98928e+04 6.91196e+04 3.04438e+02 -3.41120e+01 Constr. rmsd 3.27203e-06 DD step 4699999 vol min/aver 0.302 load imb.: force 7.5% pme mesh/force 1.250 Step Time 4700000 9400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52195e+03 2.39750e+04 1.68030e+04 1.83875e+02 2.81345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36015e+04 -2.19101e+03 -1.48361e+05 5.86817e+02 -1.35270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57605e+04 -7.95093e+04 6.93760e+04 3.06988e+02 1.57985e+02 Constr. rmsd 3.18206e-06 DD step 4704999 vol min/aver 0.316 load imb.: force 5.7% pme mesh/force 1.428 Step Time 4705000 9410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48806e+03 2.41419e+04 1.69807e+04 1.70489e+02 2.74232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39299e+04 -1.92405e+03 -1.49063e+05 5.53500e+02 -1.35840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48366e+04 -8.10034e+04 6.94981e+04 3.01901e+02 -2.74857e+02 Constr. rmsd 3.08918e-06 DD step 4709999 vol min/aver 0.350 load imb.: force 5.5% pme mesh/force 1.269 Step Time 4710000 9420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53078e+03 2.39454e+04 1.66576e+04 1.50152e+02 2.76796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35744e+04 -1.83168e+03 -1.48938e+05 5.48498e+02 -1.35744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47039e+04 -8.10399e+04 6.95944e+04 3.01170e+02 1.59625e+02 Constr. rmsd 3.06412e-06 DD step 4714999 vol min/aver 0.390 load imb.: force 20.9% pme mesh/force 1.272 Step Time 4715000 9430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20132e+03 2.38287e+04 1.71083e+04 1.78577e+02 2.87017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34813e+04 -2.19182e+03 -1.48372e+05 6.19586e+02 -1.35239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50979e+04 -8.01406e+04 6.96909e+04 3.03340e+02 1.93380e+02 Constr. rmsd 3.23539e-06 DD step 4719999 vol min/aver 0.327 load imb.: force 5.2% pme mesh/force 1.240 Step Time 4720000 9440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26532e+03 2.39487e+04 1.68618e+04 1.66209e+02 2.75161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36995e+04 -1.54797e+03 -1.49648e+05 5.83729e+02 -1.36318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51747e+04 -8.11433e+04 7.01012e+04 3.03762e+02 4.72047e+02 Constr. rmsd 3.16447e-06 DD step 4724999 vol min/aver 0.350 load imb.: force 7.1% pme mesh/force 1.232 Step Time 4725000 9450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39447e+03 2.37926e+04 1.67139e+04 1.80686e+02 2.84572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32598e+04 -2.22632e+03 -1.49319e+05 5.73636e+02 -1.36304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47428e+04 -8.15611e+04 7.01309e+04 3.01384e+02 -5.02873e+02 Constr. rmsd 3.16826e-06 DD step 4729999 vol min/aver 0.306 load imb.: force 6.5% pme mesh/force 1.164 Step Time 4730000 9460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41422e+03 2.39483e+04 1.70384e+04 1.56495e+02 2.77301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39522e+04 -2.48225e+03 -1.48378e+05 5.97415e+02 -1.35885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47817e+04 -8.11032e+04 7.02951e+04 3.01599e+02 -2.44997e+02 Constr. rmsd 3.12332e-06 DD step 4734999 vol min/aver 0.340 load imb.: force 9.7% pme mesh/force 1.426 Step Time 4735000 9470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37995e+03 2.42801e+04 1.69280e+04 1.74677e+02 2.84845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33334e+04 -2.54790e+03 -1.48573e+05 6.04969e+02 -1.35238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52932e+04 -7.99452e+04 7.03843e+04 3.04415e+02 -2.25229e+02 Constr. rmsd 3.19606e-06 DD step 4739999 vol min/aver 0.347 load imb.: force 5.8% pme mesh/force 1.294 Step Time 4740000 9480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32990e+03 2.37555e+04 1.68258e+04 1.72992e+02 2.91270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31757e+04 -1.76540e+03 -1.49536e+05 5.68999e+02 -1.35911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45773e+04 -8.13338e+04 7.07618e+04 3.00473e+02 3.26111e+02 Constr. rmsd 3.06751e-06 DD step 4744999 vol min/aver 0.335 load imb.: force 3.9% pme mesh/force 1.304 Step Time 4745000 9490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45090e+03 2.43074e+04 1.68146e+04 1.71304e+02 2.81760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31670e+04 -1.74498e+03 -1.49237e+05 5.93465e+02 -1.34994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52499e+04 -7.97440e+04 7.10370e+04 3.04176e+02 5.43796e+02 Constr. rmsd 3.17877e-06 DD step 4749999 vol min/aver 0.372 load imb.: force 7.1% pme mesh/force 1.217 Step Time 4750000 9500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25079e+03 2.37864e+04 1.66722e+04 1.82906e+02 2.77261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32771e+04 -2.45379e+03 -1.48336e+05 5.67725e+02 -1.35835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53934e+04 -8.04412e+04 7.08361e+04 3.04967e+02 -2.70795e+02 Constr. rmsd 3.17557e-06 DD step 4754999 vol min/aver 0.321 load imb.: force 9.5% pme mesh/force 1.207 Step Time 4755000 9510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57865e+03 2.39138e+04 1.70221e+04 1.99958e+02 2.82843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37281e+04 -2.47496e+03 -1.47689e+05 5.60298e+02 -1.34789e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52379e+04 -7.95508e+04 7.11462e+04 3.04110e+02 -2.77740e+01 Constr. rmsd 3.16909e-06 DD step 4759999 vol min/aver 0.346 load imb.: force 4.9% pme mesh/force 1.221 Step Time 4760000 9520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35259e+03 2.40672e+04 1.69735e+04 1.49725e+02 2.85208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36199e+04 -2.46071e+03 -1.49234e+05 5.31686e+02 -1.36388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41229e+04 -8.22650e+04 7.13491e+04 2.97971e+02 -7.73570e+00 Constr. rmsd 3.04638e-06 DD step 4764999 vol min/aver 0.357 load imb.: force 7.2% pme mesh/force 1.289 Step Time 4765000 9530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36483e+03 2.42321e+04 1.69338e+04 1.63529e+02 2.79429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35898e+04 -3.01412e+03 -1.47437e+05 6.25926e+02 -1.34927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52061e+04 -7.97204e+04 7.14496e+04 3.03935e+02 -5.60694e+02 Constr. rmsd 3.00492e-06 DD step 4769999 vol min/aver 0.383 load imb.: force 6.3% pme mesh/force 1.228 Step Time 4770000 9540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36692e+03 2.38928e+04 1.70996e+04 1.88149e+02 2.91183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37276e+04 -2.10141e+03 -1.48683e+05 5.83955e+02 -1.35469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54765e+04 -7.99924e+04 7.16291e+04 3.05424e+02 1.99192e+02 Constr. rmsd 3.28419e-06 DD step 4774999 vol min/aver 0.390 load imb.: force 4.8% pme mesh/force 1.210 Step Time 4775000 9550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33715e+03 2.42112e+04 1.69718e+04 1.89570e+02 2.89461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33447e+04 -2.12418e+03 -1.48667e+05 5.77619e+02 -1.34954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56887e+04 -7.92655e+04 7.18163e+04 3.06592e+02 2.38602e+02 Constr. rmsd 3.10968e-06 DD step 4779999 vol min/aver 0.322 load imb.: force 10.7% pme mesh/force 1.151 Step Time 4780000 9560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28644e+03 2.41485e+04 1.70578e+04 1.52772e+02 2.84199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39320e+04 -2.18638e+03 -1.48761e+05 6.40016e+02 -1.35752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52346e+04 -8.05175e+04 7.22291e+04 3.04092e+02 2.90142e+02 Constr. rmsd 3.10103e-06 DD step 4784999 vol min/aver 0.348 load imb.: force 10.7% pme mesh/force 1.218 Step Time 4785000 9570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43787e+03 2.39123e+04 1.67590e+04 1.53717e+02 2.78441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36856e+04 -2.14142e+03 -1.48249e+05 5.82470e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57509e+04 -7.96958e+04 7.22260e+04 3.06934e+02 7.96865e+01 Constr. rmsd 3.20918e-06 Writing checkpoint, step 4785700 at Tue Mar 7 21:27:19 2023 DD step 4789999 vol min/aver 0.340 load imb.: force 8.0% pme mesh/force 1.205 Step Time 4790000 9580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50530e+03 2.42869e+04 1.68711e+04 1.61217e+02 2.83177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39716e+04 -1.71601e+03 -1.49168e+05 5.90038e+02 -1.35609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53779e+04 -8.02311e+04 7.23925e+04 3.04881e+02 3.96517e+02 Constr. rmsd 3.26327e-06 DD step 4794999 vol min/aver 0.365 load imb.: force 4.8% pme mesh/force 1.452 Step Time 4795000 9590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19002e+03 2.39088e+04 1.66989e+04 2.02666e+02 2.71003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39766e+04 -2.09402e+03 -1.48237e+05 5.70833e+02 -1.36026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48396e+04 -8.11866e+04 7.24567e+04 3.01917e+02 1.58554e+02 Constr. rmsd 3.21071e-06 DD step 4799999 vol min/aver 0.401 load imb.: force 6.2% pme mesh/force 1.183 Step Time 4800000 9600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22864e+03 2.38577e+04 1.68651e+04 1.49175e+02 2.70632e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41058e+04 -2.89456e+03 -1.47888e+05 5.59872e+02 -1.36522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41840e+04 -8.23378e+04 7.26523e+04 2.98308e+02 -1.60204e+02 Constr. rmsd 3.18532e-06 DD step 4804999 vol min/aver 0.381 load imb.: force 6.2% pme mesh/force 1.271 Step Time 4805000 9610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32214e+03 2.39357e+04 1.69529e+04 1.72253e+02 2.81072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43706e+04 -2.09412e+03 -1.47818e+05 5.83396e+02 -1.35506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49496e+04 -8.05561e+04 7.27869e+04 3.02523e+02 -8.83282e+01 Constr. rmsd 3.13406e-06 DD step 4809999 vol min/aver 0.319 load imb.: force 7.9% pme mesh/force 1.214 Step Time 4810000 9620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18877e+03 2.42971e+04 1.68650e+04 1.67004e+02 2.64353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39867e+04 -2.73136e+03 -1.47854e+05 5.91494e+02 -1.35820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44092e+04 -8.14104e+04 7.29747e+04 2.99548e+02 -2.47989e+02 Constr. rmsd 3.09184e-06 DD step 4814999 vol min/aver 0.347 load imb.: force 5.8% pme mesh/force 1.194 Step Time 4815000 9630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26577e+03 2.37796e+04 1.69993e+04 1.47293e+02 2.90497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42004e+04 -2.54792e+03 -1.48038e+05 5.51544e+02 -1.36138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51220e+04 -8.10160e+04 7.29782e+04 3.03472e+02 -3.73394e+02 Constr. rmsd 3.18471e-06 DD step 4819999 vol min/aver 0.360 load imb.: force 7.6% pme mesh/force 1.227 Step Time 4820000 9640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32529e+03 2.39833e+04 1.70858e+04 1.56697e+02 2.89089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41555e+04 -2.45637e+03 -1.47162e+05 6.17456e+02 -1.34715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48611e+04 -7.98535e+04 7.30378e+04 3.02036e+02 2.29855e+02 Constr. rmsd 3.22105e-06 DD step 4824999 vol min/aver 0.345 load imb.: force 6.6% pme mesh/force 1.386 Step Time 4825000 9650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34318e+03 2.39813e+04 1.69908e+04 1.48141e+02 2.81797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40463e+04 -2.92162e+03 -1.47001e+05 5.78665e+02 -1.35109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49239e+04 -8.01847e+04 7.32788e+04 3.02381e+02 1.16445e+02 Constr. rmsd 3.25671e-06 DD step 4829999 vol min/aver 0.460 load imb.: force 8.5% pme mesh/force 1.207 Step Time 4830000 9660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32686e+03 2.37772e+04 1.67991e+04 1.42354e+02 2.85207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39725e+04 -2.43875e+03 -1.48471e+05 5.74996e+02 -1.36410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45220e+04 -8.18876e+04 7.36042e+04 3.00169e+02 1.45565e+02 Constr. rmsd 3.25071e-06 DD step 4834999 vol min/aver 0.355 load imb.: force 7.0% pme mesh/force 1.304 Step Time 4835000 9670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35965e+03 2.36674e+04 1.68505e+04 1.99043e+02 2.73019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42548e+04 -2.58040e+03 -1.48164e+05 5.71613e+02 -1.36621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49910e+04 -8.16299e+04 7.37752e+04 3.02751e+02 1.05780e+02 Constr. rmsd 3.12414e-06 DD step 4839999 vol min/aver 0.373 load imb.: force 6.3% pme mesh/force 1.274 Step Time 4840000 9680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43705e+03 2.37285e+04 1.68125e+04 1.98776e+02 2.78507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38201e+04 -1.80973e+03 -1.48761e+05 6.11679e+02 -1.35817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51135e+04 -8.07034e+04 7.37050e+04 3.03426e+02 -8.80122e+01 Constr. rmsd 3.28341e-06 DD step 4844999 vol min/aver 0.412 load imb.: force 6.8% pme mesh/force 1.222 Step Time 4845000 9690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50752e+03 2.40846e+04 1.68421e+04 2.17386e+02 2.81305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34338e+04 -2.87130e+03 -1.47619e+05 5.81724e+02 -1.34878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55478e+04 -7.93301e+04 7.40158e+04 3.05816e+02 2.79074e+02 Constr. rmsd 2.99352e-06 DD step 4849999 vol min/aver 0.315 load imb.: force 7.3% pme mesh/force 1.192 Step Time 4850000 9700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38285e+03 2.42593e+04 1.71036e+04 1.56660e+02 2.84543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36497e+04 -2.33404e+03 -1.48328e+05 5.59270e+02 -1.35005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55932e+04 -7.94119e+04 7.42425e+04 3.06066e+02 1.32008e+02 Constr. rmsd 3.26462e-06 DD step 4854999 vol min/aver 0.336 load imb.: force 7.7% pme mesh/force 1.203 Step Time 4855000 9710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38389e+03 2.42032e+04 1.68160e+04 1.90264e+02 2.78443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33947e+04 -1.86981e+03 -1.49014e+05 6.16213e+02 -1.35284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55396e+04 -7.97446e+04 7.43397e+04 3.05771e+02 5.00031e+02 Constr. rmsd 3.16006e-06 DD step 4859999 vol min/aver 0.348 load imb.: force 9.4% pme mesh/force 1.246 Step Time 4860000 9720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32891e+03 2.41811e+04 1.69411e+04 1.67843e+02 2.81616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36656e+04 -2.68968e+03 -1.47731e+05 5.45931e+02 -1.35105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51123e+04 -7.99931e+04 7.45351e+04 3.03419e+02 3.48306e+02 Constr. rmsd 3.18029e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4864999 vol min/aver 0.304! load imb.: force 5.9% pme mesh/force 1.275 Step Time 4865000 9730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32258e+03 2.40342e+04 1.70906e+04 1.96360e+02 2.81775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36595e+04 -2.44692e+03 -1.47717e+05 5.43077e+02 -1.34819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51744e+04 -7.96445e+04 7.43704e+04 3.03761e+02 2.95437e+02 Constr. rmsd 3.31593e-06 DD step 4869999 vol min/aver 0.315 load imb.: force 5.5% pme mesh/force 1.224 Step Time 4870000 9740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30239e+03 2.39936e+04 1.68405e+04 2.05636e+02 2.80012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32750e+04 -2.00173e+03 -1.49322e+05 5.87034e+02 -1.35870e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54459e+04 -8.04237e+04 7.49717e+04 3.05255e+02 -1.65583e+02 Constr. rmsd 3.21701e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4874999 vol min/aver 0.301! load imb.: force 11.0% pme mesh/force 1.268 Step Time 4875000 9750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32739e+03 2.39671e+04 1.69083e+04 1.52666e+02 2.88696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33193e+04 -2.22410e+03 -1.48667e+05 5.78484e+02 -1.35390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54315e+04 -7.99582e+04 7.50163e+04 3.05176e+02 1.94941e+02 Constr. rmsd 3.11960e-06 DD step 4879999 vol min/aver 0.316 load imb.: force 5.8% pme mesh/force 1.266 Step Time 4880000 9760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49034e+03 2.40643e+04 1.68500e+04 1.64529e+02 2.77262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35024e+04 -2.57427e+03 -1.47914e+05 5.77085e+02 -1.35072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51924e+04 -7.98796e+04 7.49402e+04 3.03860e+02 -2.61256e+02 Constr. rmsd 3.05382e-06 DD step 4884999 vol min/aver 0.383 load imb.: force 9.0% pme mesh/force 1.252 Step Time 4885000 9770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35027e+03 2.41979e+04 1.69704e+04 2.04857e+02 2.80859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36166e+04 -3.01408e+03 -1.46829e+05 5.81608e+02 -1.34346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53395e+04 -7.90065e+04 7.51403e+04 3.04670e+02 -3.71431e+02 Constr. rmsd 3.12358e-06 DD step 4889999 vol min/aver 0.318 load imb.: force 7.4% pme mesh/force 1.237 Step Time 4890000 9780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40248e+03 2.39354e+04 1.68648e+04 1.79981e+02 2.92631e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34091e+04 -2.31084e+03 -1.48323e+05 5.80041e+02 -1.35154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51566e+04 -7.99971e+04 7.53358e+04 3.03662e+02 5.70441e+02 Constr. rmsd 3.11898e-06 DD step 4894999 vol min/aver 0.381 load imb.: force 7.7% pme mesh/force 1.153 Step Time 4895000 9790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46906e+03 2.37028e+04 1.68207e+04 1.74306e+02 2.86714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33661e+04 -2.61888e+03 -1.48369e+05 5.98045e+02 -1.35722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52439e+04 -8.04778e+04 7.56429e+04 3.04143e+02 -2.06167e+02 Constr. rmsd 3.29153e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 4899999 vol min/aver 0.394! load imb.: force 7.7% pme mesh/force 1.169 Step Time 4900000 9800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37394e+03 2.42566e+04 1.68399e+04 1.47741e+02 2.76913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37691e+04 -2.75916e+03 -1.47474e+05 5.78933e+02 -1.35036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54872e+04 -7.95493e+04 7.58289e+04 3.05483e+02 -1.68073e+02 Constr. rmsd 3.12147e-06 DD step 4904999 vol min/aver 0.444 load imb.: force 5.3% pme mesh/force 1.260 Step Time 4905000 9810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44702e+03 2.41087e+04 1.70042e+04 2.05996e+02 2.84033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37104e+04 -2.95905e+03 -1.47466e+05 5.73197e+02 -1.34956e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53106e+04 -7.96450e+04 7.60291e+04 3.04511e+02 -4.72432e+02 Constr. rmsd 3.07502e-06 DD step 4909999 vol min/aver 0.474 load imb.: force 7.1% pme mesh/force 1.232 Step Time 4910000 9820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47913e+03 2.40070e+04 1.69974e+04 1.56366e+02 2.81295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35822e+04 -3.09562e+03 -1.47262e+05 6.07685e+02 -1.34879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48672e+04 -8.00118e+04 7.60153e+04 3.02069e+02 -2.44808e+02 Constr. rmsd 3.01108e-06 DD step 4914999 vol min/aver 0.446 load imb.: force 6.9% pme mesh/force 1.221 Step Time 4915000 9830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27420e+03 2.38567e+04 1.69360e+04 1.63030e+02 2.76809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31016e+04 -1.98030e+03 -1.49124e+05 5.74218e+02 -1.35634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49966e+04 -8.06373e+04 7.62917e+04 3.02782e+02 3.14676e+02 Constr. rmsd 3.18089e-06 DD step 4919999 vol min/aver 0.350 load imb.: force 5.4% pme mesh/force 1.269 Step Time 4920000 9840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40778e+03 2.38834e+04 1.69646e+04 1.81097e+02 2.81746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40178e+04 -2.14621e+03 -1.48459e+05 5.67892e+02 -1.35801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49813e+04 -8.08200e+04 7.65419e+04 3.02697e+02 5.40721e+02 Constr. rmsd 3.30128e-06 DD step 4924999 vol min/aver 0.321 load imb.: force 6.1% pme mesh/force 1.247 Step Time 4925000 9850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31301e+03 2.42357e+04 1.69637e+04 1.81757e+02 2.75974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36609e+04 -2.20643e+03 -1.48684e+05 5.47635e+02 -1.35550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45650e+04 -8.09852e+04 7.65982e+04 3.00406e+02 -2.51821e+02 Constr. rmsd 3.24301e-06 DD step 4929999 vol min/aver 0.322 load imb.: force 6.8% pme mesh/force 1.349 Step Time 4930000 9860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27387e+03 2.41818e+04 1.70223e+04 2.05828e+02 2.79887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39667e+04 -2.18052e+03 -1.47514e+05 5.95066e+02 -1.34583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51649e+04 -7.94184e+04 7.66274e+04 3.03708e+02 -1.93272e+02 Constr. rmsd 3.14774e-06 DD step 4934999 vol min/aver 0.302 load imb.: force 6.2% pme mesh/force 1.163 Step Time 4935000 9870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32386e+03 2.40341e+04 1.68331e+04 1.51265e+02 2.77847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34804e+04 -2.45044e+03 -1.48370e+05 5.50764e+02 -1.35629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53073e+04 -8.03220e+04 7.66856e+04 3.04492e+02 -3.07815e+02 Constr. rmsd 3.25566e-06 DD step 4939999 vol min/aver 0.315 load imb.: force 8.2% pme mesh/force 1.257 Step Time 4940000 9880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12746e+03 2.38644e+04 1.68865e+04 1.64631e+02 2.94405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35651e+04 -2.26321e+03 -1.47946e+05 5.54492e+02 -1.35233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47947e+04 -8.04386e+04 7.68679e+04 3.01670e+02 6.53015e+02 Constr. rmsd 3.13350e-06 DD step 4944999 vol min/aver 0.332 load imb.: force 7.5% pme mesh/force 1.253 Step Time 4945000 9890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40332e+03 2.39321e+04 1.68057e+04 1.68899e+02 2.84188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36447e+04 -2.49025e+03 -1.47812e+05 5.76808e+02 -1.35218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50795e+04 -8.01384e+04 7.71425e+04 3.03238e+02 1.47065e+02 Constr. rmsd 3.31748e-06 DD step 4949999 vol min/aver 0.307 load imb.: force 6.5% pme mesh/force 1.258 Step Time 4950000 9900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24797e+03 2.33585e+04 1.70624e+04 1.50329e+02 2.92491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37092e+04 -2.15731e+03 -1.48657e+05 5.41340e+02 -1.36238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50362e+04 -8.12019e+04 7.69293e+04 3.03000e+02 1.89786e+02 Constr. rmsd 3.23920e-06 DD step 4954999 vol min/aver 0.361 load imb.: force 5.6% pme mesh/force 1.327 Step Time 4955000 9910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34638e+03 2.40045e+04 1.68657e+04 1.83133e+02 2.74923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37271e+04 -1.95437e+03 -1.48842e+05 5.95375e+02 -1.35779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52973e+04 -8.04815e+04 7.75606e+04 3.04437e+02 -7.73549e+01 Constr. rmsd 3.20081e-06 DD step 4959999 vol min/aver 0.350 load imb.: force 9.2% pme mesh/force 1.234 Step Time 4960000 9920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46555e+03 2.36934e+04 1.70092e+04 1.60362e+02 2.85124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35243e+04 -2.62420e+03 -1.47876e+05 6.04484e+02 -1.35240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46195e+04 -8.06206e+04 7.77444e+04 3.00706e+02 -2.46192e+02 Constr. rmsd 3.27416e-06 DD step 4964999 vol min/aver 0.346 load imb.: force 6.4% pme mesh/force 1.227 Step Time 4965000 9930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32789e+03 2.39568e+04 1.69180e+04 2.39906e+02 2.80488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36926e+04 -1.62713e+03 -1.49419e+05 6.02838e+02 -1.35888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47219e+04 -8.11665e+04 7.80297e+04 3.01269e+02 4.00675e+02 Constr. rmsd 3.15537e-06 DD step 4969999 vol min/aver 0.311 load imb.: force 5.1% pme mesh/force 1.266 Step Time 4970000 9940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28755e+03 2.41314e+04 1.69418e+04 1.47121e+02 2.91886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34929e+04 -2.97826e+03 -1.47543e+05 5.74198e+02 -1.35014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51332e+04 -7.98805e+04 7.80479e+04 3.03534e+02 1.84238e+02 Constr. rmsd 3.27261e-06 DD step 4974999 vol min/aver 0.318 load imb.: force 9.4% pme mesh/force 1.232 Step Time 4975000 9950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30775e+03 2.41467e+04 1.67588e+04 1.66065e+02 2.80137e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36573e+04 -2.78518e+03 -1.47432e+05 5.78812e+02 -1.35115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52634e+04 -7.98514e+04 7.81830e+04 3.04251e+02 5.36998e+01 Constr. rmsd 3.09651e-06 DD step 4979999 vol min/aver 0.336 load imb.: force 5.3% pme mesh/force 1.229 Step Time 4980000 9960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31470e+03 2.37706e+04 1.67759e+04 1.80924e+02 2.84046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35405e+04 -2.26690e+03 -1.48545e+05 5.78689e+02 -1.35891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49918e+04 -8.08992e+04 7.82883e+04 3.02755e+02 4.10784e+01 Constr. rmsd 3.19428e-06 DD step 4984999 vol min/aver 0.334 load imb.: force 9.8% pme mesh/force 1.189 Step Time 4985000 9970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26063e+03 2.37467e+04 1.69457e+04 1.79281e+02 2.84722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35384e+04 -1.81798e+03 -1.49398e+05 6.02283e+02 -1.36172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45106e+04 -8.16618e+04 7.84347e+04 3.00106e+02 -1.28645e+02 Constr. rmsd 3.10018e-06 DD step 4989999 vol min/aver 0.309 load imb.: force 7.2% pme mesh/force 1.205 Step Time 4990000 9980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45588e+03 2.38476e+04 1.68291e+04 1.49867e+02 2.82433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37940e+04 -2.50404e+03 -1.48063e+05 6.04379e+02 -1.35650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48942e+04 -8.07561e+04 7.84376e+04 3.02218e+02 -3.73810e+02 Constr. rmsd 3.16768e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 4994999 vol min/aver 0.295! load imb.: force 7.2% pme mesh/force 1.240 Step Time 4995000 9990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45988e+03 2.39574e+04 1.69587e+04 1.66628e+02 2.86810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38670e+04 -2.15642e+03 -1.48112e+05 5.96618e+02 -1.35128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45712e+04 -8.05566e+04 7.87608e+04 3.00440e+02 1.02126e+01 Constr. rmsd 3.14575e-06 DD step 4999999 vol min/aver 0.308 load imb.: force 7.8% pme mesh/force 1.177 Step Time 5000000 10000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48162e+03 2.38430e+04 1.67957e+04 1.54932e+02 2.90112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37086e+04 -2.31555e+03 -1.47881e+05 5.90956e+02 -1.35138e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55897e+04 -7.95481e+04 7.87610e+04 3.06047e+02 -8.50194e+01 Constr. rmsd 3.18842e-06 DD step 5004999 vol min/aver 0.326 load imb.: force 5.0% pme mesh/force 1.227 Step Time 5005000 10010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30866e+03 2.41665e+04 1.66052e+04 1.68468e+02 2.80998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36845e+04 -2.13777e+03 -1.48985e+05 5.92281e+02 -1.36156e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50898e+04 -8.10660e+04 7.88607e+04 3.03295e+02 -2.68077e+02 Constr. rmsd 3.13873e-06 DD step 5009999 vol min/aver 0.303 load imb.: force 6.5% pme mesh/force 1.246 Step Time 5010000 10020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19773e+03 2.39903e+04 1.70371e+04 1.85497e+02 2.84638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35121e+04 -1.54749e+03 -1.49643e+05 6.04703e+02 -1.35841e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43734e+04 -8.14675e+04 7.92168e+04 2.99351e+02 -6.25799e+01 Constr. rmsd 3.14930e-06 DD step 5014999 vol min/aver 0.329 load imb.: force 9.7% pme mesh/force 1.189 Step Time 5015000 10030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42999e+03 2.40680e+04 1.69706e+04 1.64096e+02 2.86369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39306e+04 -2.83493e+03 -1.47377e+05 5.81791e+02 -1.35064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55510e+04 -7.95135e+04 7.93173e+04 3.05834e+02 -3.85735e+02 Constr. rmsd 3.17917e-06 DD step 5019999 vol min/aver 0.313 load imb.: force 8.7% pme mesh/force 1.189 Step Time 5020000 10040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36497e+03 2.44000e+04 1.68922e+04 1.94236e+02 2.86323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37836e+04 -2.06161e+03 -1.48803e+05 5.47944e+02 -1.35385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45892e+04 -8.07961e+04 7.95450e+04 3.00539e+02 -2.81149e+02 Constr. rmsd 3.13000e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5024999 vol min/aver 0.290! load imb.: force 5.0% pme mesh/force 1.238 Step Time 5025000 10050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31376e+03 2.42385e+04 1.69183e+04 1.95748e+02 2.80692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34112e+04 -2.13800e+03 -1.47868e+05 5.79508e+02 -1.34365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53405e+04 -7.90242e+04 7.94845e+04 3.04675e+02 -1.55465e+02 Constr. rmsd 3.35913e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5029999 vol min/aver 0.297! load imb.: force 8.7% pme mesh/force 1.181 Step Time 5030000 10060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26962e+03 2.39487e+04 1.67932e+04 1.65228e+02 2.72298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32270e+04 -2.30998e+03 -1.48222e+05 5.63408e+02 -1.35295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48885e+04 -8.04070e+04 7.99081e+04 3.02186e+02 -2.22373e+02 Constr. rmsd 3.22562e-06 DD step 5034999 vol min/aver 0.350 load imb.: force 7.6% pme mesh/force 1.283 Step Time 5035000 10070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44700e+03 2.39906e+04 1.69757e+04 1.97000e+02 2.81910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38549e+04 -2.34950e+03 -1.47669e+05 5.75351e+02 -1.34869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44229e+04 -8.04460e+04 8.00462e+04 2.99623e+02 -2.56421e+02 Constr. rmsd 3.14533e-06 DD step 5039999 vol min/aver 0.337 load imb.: force 7.0% pme mesh/force 1.379 Step Time 5040000 10080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32049e+03 2.36408e+04 1.70263e+04 2.00207e+02 2.90348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37172e+04 -2.22441e+03 -1.48332e+05 5.45308e+02 -1.35637e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50798e+04 -8.05574e+04 8.01098e+04 3.03240e+02 3.64831e+02 Constr. rmsd 3.20173e-06 DD step 5044999 vol min/aver 0.314 load imb.: force 7.9% pme mesh/force 1.170 Step Time 5045000 10090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28876e+03 2.36030e+04 1.69435e+04 1.71758e+02 2.87126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33854e+04 -2.08663e+03 -1.49270e+05 5.68557e+02 -1.36296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47134e+04 -8.15822e+04 8.02594e+04 3.01223e+02 2.10376e+02 Constr. rmsd 3.28840e-06 DD step 5049999 vol min/aver 0.347 load imb.: force 5.9% pme mesh/force 1.269 Step Time 5050000 10100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35243e+03 2.39615e+04 1.67407e+04 1.94821e+02 2.86553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36189e+04 -2.53281e+03 -1.48718e+05 5.73362e+02 -1.36181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49336e+04 -8.12478e+04 8.05530e+04 3.02435e+02 4.72405e+01 Constr. rmsd 3.22303e-06 DD step 5054999 vol min/aver 0.363 load imb.: force 6.9% pme mesh/force 1.249 Step Time 5055000 10110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60024e+03 2.42065e+04 1.68430e+04 2.03926e+02 2.87974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34589e+04 -2.05772e+03 -1.48690e+05 5.81104e+02 -1.34892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53634e+04 -7.95289e+04 8.06366e+04 3.04801e+02 2.15962e+02 Constr. rmsd 3.22090e-06 DD step 5059999 vol min/aver 0.381 load imb.: force 9.0% pme mesh/force 1.226 Step Time 5060000 10120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26501e+03 2.38656e+04 1.70154e+04 1.70389e+02 2.88262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33022e+04 -2.75138e+03 -1.48225e+05 6.17232e+02 -1.35462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55301e+04 -7.99320e+04 8.08865e+04 3.05719e+02 1.17045e+02 Constr. rmsd 3.29266e-06 DD step 5064999 vol min/aver 0.310 load imb.: force 7.0% pme mesh/force 1.207 Step Time 5065000 10130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43407e+03 2.40965e+04 1.69661e+04 1.61695e+02 2.81206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35317e+04 -1.72486e+03 -1.48813e+05 5.64791e+02 -1.35034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55046e+04 -7.95296e+04 8.09032e+04 3.05579e+02 3.78422e+02 Constr. rmsd 3.27950e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5069999 vol min/aver 0.318! load imb.: force 5.7% pme mesh/force 1.205 Step Time 5070000 10140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37954e+03 2.39125e+04 1.68603e+04 1.75907e+02 2.75488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36501e+04 -2.73370e+03 -1.47957e+05 5.91714e+02 -1.35666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58651e+04 -7.98008e+04 8.09619e+04 3.07563e+02 -6.33791e+02 Constr. rmsd 3.21484e-06 DD step 5074999 vol min/aver 0.324 load imb.: force 8.0% pme mesh/force 1.207 Step Time 5075000 10150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45414e+03 2.44154e+04 1.67498e+04 1.65418e+02 2.72417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35670e+04 -2.17876e+03 -1.48009e+05 6.20549e+02 -1.34625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56867e+04 -7.89384e+04 8.10889e+04 3.06581e+02 -3.90491e+01 Constr. rmsd 3.20690e-06 DD step 5079999 vol min/aver 0.304 load imb.: force 8.0% pme mesh/force 1.345 Step Time 5080000 10160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40486e+03 2.36249e+04 1.69654e+04 1.75375e+02 2.80864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35440e+04 -2.08315e+03 -1.48226e+05 6.27678e+02 -1.35246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50486e+04 -8.01978e+04 8.11672e+04 3.03068e+02 9.75975e+01 Constr. rmsd 3.13812e-06 DD step 5084999 vol min/aver 0.378 load imb.: force 10.8% pme mesh/force 1.201 Step Time 5085000 10170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43202e+03 2.41807e+04 1.68957e+04 1.57802e+02 2.84519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34248e+04 -2.38371e+03 -1.48538e+05 6.01048e+02 -1.35234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49346e+04 -8.02995e+04 8.17385e+04 3.02441e+02 -3.29613e+02 Constr. rmsd 3.14830e-06 DD step 5089999 vol min/aver 0.339 load imb.: force 5.2% pme mesh/force 1.197 Step Time 5090000 10180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54245e+03 2.42826e+04 1.68716e+04 1.96502e+02 2.79684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32898e+04 -2.58477e+03 -1.49236e+05 6.00533e+02 -1.35820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49976e+04 -8.08226e+04 8.19743e+04 3.02787e+02 1.54005e+02 Constr. rmsd 3.18721e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5094999 vol min/aver 0.309! load imb.: force 6.6% pme mesh/force 1.196 Step Time 5095000 10190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37000e+03 2.37564e+04 1.67882e+04 1.89837e+02 2.77288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35114e+04 -1.63550e+03 -1.50017e+05 5.94352e+02 -1.36692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43164e+04 -8.23755e+04 8.20372e+04 2.99037e+02 1.24011e+02 Constr. rmsd 3.20946e-06 DD step 5099999 vol min/aver 0.332 load imb.: force 11.5% pme mesh/force 1.230 Step Time 5100000 10200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32046e+03 2.39820e+04 1.67472e+04 1.79052e+02 2.75285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35406e+04 -2.59909e+03 -1.48461e+05 5.82287e+02 -1.36036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52510e+04 -8.07854e+04 8.20234e+04 3.04182e+02 -6.49812e+02 Constr. rmsd 3.07347e-06 DD step 5104999 vol min/aver 0.382 load imb.: force 6.2% pme mesh/force 1.178 Step Time 5105000 10210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39993e+03 2.39644e+04 1.68451e+04 1.88576e+02 2.72226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35374e+04 -2.89786e+03 -1.48486e+05 5.67595e+02 -1.36233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50318e+04 -8.12014e+04 8.22887e+04 3.02975e+02 -6.79839e+02 Constr. rmsd 3.22410e-06 DD step 5109999 vol min/aver 0.340 load imb.: force 7.8% pme mesh/force 1.215 Step Time 5110000 10220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46072e+03 2.40485e+04 1.68841e+04 1.63991e+02 2.79842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33369e+04 -2.48555e+03 -1.48263e+05 6.00659e+02 -1.35129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57973e+04 -7.93321e+04 8.25227e+04 3.07190e+02 -8.87044e+01 Constr. rmsd 3.29920e-06 DD step 5114999 vol min/aver 0.319 load imb.: force 5.4% pme mesh/force 1.205 Step Time 5115000 10230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31742e+03 2.42519e+04 1.66612e+04 1.92765e+02 2.81640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35648e+04 -2.69208e+03 -1.48501e+05 5.52363e+02 -1.35966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51574e+04 -8.08088e+04 8.25852e+04 3.03667e+02 5.30102e+01 Constr. rmsd 3.26694e-06 DD step 5119999 vol min/aver 0.304 load imb.: force 7.4% pme mesh/force 1.154 Step Time 5120000 10240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47436e+03 2.34882e+04 1.68158e+04 1.82698e+02 2.86655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35195e+04 -2.26996e+03 -1.49412e+05 5.87273e+02 -1.36786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48501e+04 -8.19363e+04 8.28625e+04 3.01975e+02 1.72898e+02 Constr. rmsd 3.10141e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5124999 vol min/aver 0.292! load imb.: force 7.2% pme mesh/force 1.496 Step Time 5125000 10250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39807e+03 2.41320e+04 1.67745e+04 1.75252e+02 2.83643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33071e+04 -2.07369e+03 -1.49585e+05 5.67892e+02 -1.36082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46411e+04 -8.14408e+04 8.29804e+04 3.00825e+02 2.46499e+02 Constr. rmsd 3.30429e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5129999 vol min/aver 0.296! load imb.: force 6.7% pme mesh/force 1.308 Step Time 5130000 10260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44909e+03 2.43743e+04 1.69967e+04 1.68417e+02 2.74987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36184e+04 -2.48559e+03 -1.48406e+05 5.88251e+02 -1.35184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50222e+04 -8.01617e+04 8.30762e+04 3.02923e+02 -2.53724e+02 Constr. rmsd 3.22395e-06 DD step 5134999 vol min/aver 0.318 load imb.: force 7.5% pme mesh/force 1.255 Step Time 5135000 10270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32496e+03 2.43104e+04 1.70044e+04 1.99186e+02 2.78529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33395e+04 -2.32690e+03 -1.49111e+05 5.60851e+02 -1.35592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55306e+04 -8.00616e+04 8.32456e+04 3.05722e+02 -3.89313e+01 Constr. rmsd 3.22785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5139999 vol min/aver 0.304! load imb.: force 6.4% pme mesh/force 1.225 Step Time 5140000 10280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47816e+03 2.37281e+04 1.69201e+04 1.83637e+02 2.87740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28758e+04 -1.66121e+03 -1.50365e+05 6.06344e+02 -1.36108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51033e+04 -8.10046e+04 8.36055e+04 3.03369e+02 2.57194e+02 Constr. rmsd 3.13768e-06 DD step 5144999 vol min/aver 0.326 load imb.: force 5.2% pme mesh/force 1.192 Step Time 5145000 10290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40134e+03 2.43335e+04 1.69545e+04 1.44156e+02 2.83258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31917e+04 -3.20234e+03 -1.47601e+05 6.17251e+02 -1.34712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59820e+04 -7.87299e+04 8.35834e+04 3.08207e+02 -1.53784e+02 Constr. rmsd 3.32676e-06 DD step 5149999 vol min/aver 0.324 load imb.: force 10.0% pme mesh/force 1.216 Step Time 5150000 10300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33789e+03 2.36589e+04 1.69512e+04 1.69507e+02 2.84315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32953e+04 -2.59143e+03 -1.48926e+05 5.67590e+02 -1.36285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53000e+04 -8.09847e+04 8.36637e+04 3.04452e+02 3.79482e+02 Constr. rmsd 3.16098e-06 DD step 5154999 vol min/aver 0.346 load imb.: force 6.7% pme mesh/force 1.206 Step Time 5155000 10310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44839e+03 2.40849e+04 1.69355e+04 1.46423e+02 2.80789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35764e+04 -2.92993e+03 -1.47925e+05 5.98217e+02 -1.35410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57877e+04 -7.96225e+04 8.37575e+04 3.07137e+02 -1.61171e+02 Constr. rmsd 3.34442e-06 DD step 5159999 vol min/aver 0.331 load imb.: force 5.3% pme mesh/force 1.170 Step Time 5160000 10320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28690e+03 2.41147e+04 1.67674e+04 1.92580e+02 2.77861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35442e+04 -3.26119e+03 -1.47440e+05 5.90760e+02 -1.35514e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51884e+04 -8.03256e+04 8.38789e+04 3.03838e+02 -5.62213e+02 Constr. rmsd 3.27218e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5164999 vol min/aver 0.285! load imb.: force 8.0% pme mesh/force 1.169 Step Time 5165000 10330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38061e+03 2.40658e+04 1.69528e+04 2.33697e+02 2.80879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37390e+04 -2.80441e+03 -1.46900e+05 5.83169e+02 -1.34419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55616e+04 -7.88571e+04 8.38771e+04 3.05892e+02 3.61145e+01 Constr. rmsd 3.22509e-06 DD step 5169999 vol min/aver 0.322 load imb.: force 6.8% pme mesh/force 1.438 Step Time 5170000 10340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39015e+03 2.39083e+04 1.69653e+04 1.85787e+02 2.74206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34646e+04 -2.92713e+03 -1.47656e+05 6.03127e+02 -1.35253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55600e+04 -7.96933e+04 8.42695e+04 3.05884e+02 -7.93947e+01 Constr. rmsd 3.17081e-06 DD step 5174999 vol min/aver 0.331 load imb.: force 6.5% pme mesh/force 1.195 Step Time 5175000 10350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45883e+03 2.39193e+04 1.68821e+04 1.37771e+02 2.84482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35938e+04 -2.17708e+03 -1.48455e+05 6.26193e+02 -1.35357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51650e+04 -8.01919e+04 8.42438e+04 3.03709e+02 -1.85644e+02 Constr. rmsd 3.17544e-06 DD step 5179999 vol min/aver 0.323 load imb.: force 7.7% pme mesh/force 1.268 Step Time 5180000 10360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30442e+03 2.40233e+04 1.68719e+04 1.94924e+02 2.90596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32704e+04 -2.95392e+03 -1.46847e+05 6.03339e+02 -1.34168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57101e+04 -7.84577e+04 8.45377e+04 3.06710e+02 2.37772e+02 Constr. rmsd 3.34728e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5184999 vol min/aver 0.313! load imb.: force 8.5% pme mesh/force 1.209 Step Time 5185000 10370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49046e+03 2.39844e+04 1.69469e+04 1.68310e+02 2.73085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35843e+04 -2.42563e+03 -1.48488e+05 5.64411e+02 -1.35613e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48700e+04 -8.07430e+04 8.48652e+04 3.02085e+02 -8.23320e+01 Constr. rmsd 3.13814e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5189999 vol min/aver 0.312! load imb.: force 7.7% pme mesh/force 1.213 Step Time 5190000 10380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58952e+03 2.40440e+04 1.69120e+04 1.97068e+02 2.75989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37199e+04 -2.72273e+03 -1.47358e+05 5.85830e+02 -1.34712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46714e+04 -8.00406e+04 8.48612e+04 3.00992e+02 -4.36079e+02 Constr. rmsd 3.19894e-06 DD step 5194999 vol min/aver 0.312 load imb.: force 7.9% pme mesh/force 1.169 Step Time 5195000 10390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34991e+03 2.41058e+04 1.68168e+04 2.06720e+02 2.84149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35506e+04 -2.86909e+03 -1.48170e+05 5.72366e+02 -1.35697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57627e+04 -7.99338e+04 8.49239e+04 3.07000e+02 -5.74250e+02 Constr. rmsd 3.15729e-06 DD step 5199999 vol min/aver 0.338 load imb.: force 4.8% pme mesh/force 1.222 Step Time 5200000 10400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34705e+03 2.44473e+04 1.66975e+04 1.73751e+02 2.70333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34457e+04 -2.23650e+03 -1.49082e+05 6.05024e+02 -1.35790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50738e+04 -8.07161e+04 8.50597e+04 3.03207e+02 -1.70604e+02 Constr. rmsd 3.20624e-06 DD step 5204999 vol min/aver 0.351 load imb.: force 6.3% pme mesh/force 1.227 Step Time 5205000 10410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35070e+03 2.40488e+04 1.68227e+04 1.79609e+02 2.85039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32912e+04 -2.36104e+03 -1.49062e+05 5.70359e+02 -1.35891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43880e+04 -8.15033e+04 8.56274e+04 2.99431e+02 8.58628e+01 Constr. rmsd 3.10578e-06 DD step 5209999 vol min/aver 0.328 load imb.: force 7.7% pme mesh/force 1.216 Step Time 5210000 10420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47942e+03 2.40499e+04 1.69152e+04 2.04054e+02 2.83202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36636e+04 -2.28478e+03 -1.48787e+05 6.04803e+02 -1.35650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57746e+04 -7.98758e+04 8.56969e+04 3.07065e+02 -1.78899e+02 Constr. rmsd 3.28143e-06 DD step 5214999 vol min/aver 0.335 load imb.: force 6.2% pme mesh/force 1.223 Step Time 5215000 10430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37214e+03 2.40616e+04 1.69354e+04 1.48490e+02 2.85815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34207e+04 -1.76284e+03 -1.48911e+05 6.07289e+02 -1.35111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56789e+04 -7.94322e+04 8.56404e+04 3.06538e+02 1.43827e+02 Constr. rmsd 3.17652e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5219999 vol min/aver 0.313! load imb.: force 7.2% pme mesh/force 1.259 Step Time 5220000 10440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39812e+03 2.40828e+04 1.69128e+04 1.81070e+02 2.91780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32945e+04 -2.30661e+03 -1.48009e+05 6.10066e+02 -1.34508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56605e+04 -7.88474e+04 8.57820e+04 3.06437e+02 -3.90703e+02 Constr. rmsd 3.27967e-06 DD step 5224999 vol min/aver 0.327 load imb.: force 5.1% pme mesh/force 1.342 Step Time 5225000 10450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29768e+03 2.36792e+04 1.70688e+04 1.75993e+02 2.86831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37380e+04 -2.03153e+03 -1.48437e+05 6.17885e+02 -1.35498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51132e+04 -8.03850e+04 8.58267e+04 3.03423e+02 -1.68883e+02 Constr. rmsd 3.22467e-06 DD step 5229999 vol min/aver 0.332 load imb.: force 10.2% pme mesh/force 1.335 Step Time 5230000 10460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55218e+03 2.39032e+04 1.69330e+04 1.61028e+02 2.83106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39892e+04 -1.95083e+03 -1.48203e+05 5.93132e+02 -1.35169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51999e+04 -7.99695e+04 8.61930e+04 3.03901e+02 -6.83432e+01 Constr. rmsd 3.13222e-06 DD step 5234999 vol min/aver 0.331 load imb.: force 9.2% pme mesh/force 1.183 Step Time 5235000 10470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33439e+03 2.43242e+04 1.69355e+04 1.74007e+02 2.95176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37064e+04 -2.15223e+03 -1.48620e+05 5.90047e+02 -1.35169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55240e+04 -7.96446e+04 8.64599e+04 3.05686e+02 5.03538e+02 Constr. rmsd 3.15216e-06 DD step 5239999 vol min/aver 0.321 load imb.: force 6.7% pme mesh/force 1.215 Step Time 5240000 10480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31361e+03 2.41472e+04 1.69144e+04 1.42215e+02 2.81327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37280e+04 -1.87794e+03 -1.48994e+05 5.72299e+02 -1.35697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44974e+04 -8.11992e+04 8.66343e+04 3.00033e+02 4.09332e+02 Constr. rmsd 3.20635e-06 DD step 5244999 vol min/aver 0.348 load imb.: force 8.3% pme mesh/force 1.204 Step Time 5245000 10490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25068e+03 2.39481e+04 1.68916e+04 1.79547e+02 2.76735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37817e+04 -2.30659e+03 -1.48556e+05 5.80192e+02 -1.36026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49012e+04 -8.11251e+04 8.67973e+04 3.02256e+02 -6.07995e+01 Constr. rmsd 3.15323e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5249999 vol min/aver 0.310! load imb.: force 7.0% pme mesh/force 1.205 Step Time 5250000 10500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57347e+03 2.40612e+04 1.68942e+04 1.97711e+02 2.83064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39328e+04 -2.01724e+03 -1.48391e+05 6.34853e+02 -1.35149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39859e+04 -8.11631e+04 8.69866e+04 2.97217e+02 -7.39396e+01 Constr. rmsd 3.13813e-06 DD step 5254999 vol min/aver 0.341 load imb.: force 6.4% pme mesh/force 1.252 Step Time 5255000 10510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32102e+03 2.41324e+04 1.70600e+04 1.51603e+02 2.80115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39528e+04 -2.35584e+03 -1.47723e+05 5.50250e+02 -1.35015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54181e+04 -7.95968e+04 8.68473e+04 3.05102e+02 -3.89761e+02 Constr. rmsd 3.33257e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5259999 vol min/aver 0.333! load imb.: force 5.8% pme mesh/force 1.248 Step Time 5260000 10520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20961e+03 2.40755e+04 1.70019e+04 1.77286e+02 2.98673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37970e+04 -2.40307e+03 -1.48129e+05 6.04670e+02 -1.35273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53723e+04 -7.99006e+04 8.72720e+04 3.04850e+02 -8.31454e+00 Constr. rmsd 3.20808e-06 DD step 5264999 vol min/aver 0.364 load imb.: force 7.7% pme mesh/force 1.282 Step Time 5265000 10530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32097e+03 2.40127e+04 1.70594e+04 1.58518e+02 2.86244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40912e+04 -2.62104e+03 -1.47460e+05 5.49968e+02 -1.35208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47448e+04 -8.04631e+04 8.73331e+04 3.01395e+02 2.43837e+02 Constr. rmsd 3.22116e-06 DD step 5269999 vol min/aver 0.359 load imb.: force 5.1% pme mesh/force 1.251 Step Time 5270000 10540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20578e+03 2.37821e+04 1.68086e+04 2.14386e+02 2.81456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35968e+04 -2.42635e+03 -1.48628e+05 5.74352e+02 -1.36252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44586e+04 -8.17932e+04 8.74149e+04 2.99820e+02 -1.15521e+02 Constr. rmsd 3.06747e-06 DD step 5274999 vol min/aver 0.346 load imb.: force 5.2% pme mesh/force 1.182 Step Time 5275000 10550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34822e+03 2.41887e+04 1.67788e+04 1.92087e+02 2.92254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39758e+04 -2.17214e+03 -1.48210e+05 6.00076e+02 -1.35328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48749e+04 -8.04526e+04 8.78253e+04 3.02112e+02 9.79103e+00 Constr. rmsd 3.07568e-06 DD step 5279999 vol min/aver 0.361 load imb.: force 6.6% pme mesh/force 1.220 Step Time 5280000 10560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36929e+03 2.40908e+04 1.69277e+04 1.53539e+02 2.84183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37100e+04 -2.30904e+03 -1.47429e+05 5.49521e+02 -1.34515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48286e+04 -7.96869e+04 8.76194e+04 3.01857e+02 -1.40198e+02 Constr. rmsd 3.21006e-06 DD step 5284999 vol min/aver 0.332 load imb.: force 5.8% pme mesh/force 1.208 Step Time 5285000 10570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45223e+03 2.40970e+04 1.70791e+04 1.83577e+02 2.82480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42402e+04 -2.13677e+03 -1.48443e+05 5.90543e+02 -1.35593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40169e+04 -8.15761e+04 8.80230e+04 2.97388e+02 2.55372e+02 Constr. rmsd 3.03132e-06 DD step 5289999 vol min/aver 0.340 load imb.: force 5.9% pme mesh/force 1.237 Step Time 5290000 10580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15578e+03 2.40352e+04 1.68504e+04 1.66390e+02 2.76725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42264e+04 -2.34279e+03 -1.48013e+05 5.54830e+02 -1.36052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53071e+04 -8.07454e+04 8.80463e+04 3.04491e+02 -3.32964e+02 Constr. rmsd 3.29511e-06 DD step 5294999 vol min/aver 0.322 load imb.: force 7.9% pme mesh/force 1.235 Step Time 5295000 10590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40063e+03 2.37098e+04 1.68843e+04 1.82084e+02 2.88752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39600e+04 -2.09376e+03 -1.48105e+05 5.92326e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53887e+04 -8.01136e+04 8.79010e+04 3.04940e+02 -2.74137e+02 Constr. rmsd 3.25175e-06 DD step 5299999 vol min/aver 0.350 load imb.: force 4.9% pme mesh/force 1.226 Step Time 5300000 10600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50465e+03 2.39154e+04 1.68788e+04 1.83207e+02 2.79792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42072e+04 -2.58541e+03 -1.47346e+05 5.76804e+02 -1.35282e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51059e+04 -8.01760e+04 8.84561e+04 3.03384e+02 6.72247e+01 Constr. rmsd 3.10661e-06 DD step 5304999 vol min/aver 0.331 load imb.: force 7.9% pme mesh/force 1.204 Step Time 5305000 10610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37741e+03 2.39454e+04 1.70742e+04 1.56037e+02 2.84130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38484e+04 -3.02607e+03 -1.47668e+05 6.06901e+02 -1.35541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45420e+04 -8.09989e+04 8.85373e+04 3.00279e+02 5.96650e+01 Constr. rmsd 3.15189e-06 DD step 5309999 vol min/aver 0.340 load imb.: force 6.4% pme mesh/force 1.231 Step Time 5310000 10620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45447e+03 2.38072e+04 1.66418e+04 2.23803e+02 2.81185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35782e+04 -1.69775e+03 -1.49361e+05 5.50076e+02 -1.36147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40227e+04 -8.21245e+04 8.87769e+04 2.97420e+02 -1.42750e+02 Constr. rmsd 3.04248e-06 DD step 5314999 vol min/aver 0.352 load imb.: force 5.7% pme mesh/force 1.212 Step Time 5315000 10630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43206e+03 2.42149e+04 1.69714e+04 1.51789e+02 2.79827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35948e+04 -2.45690e+03 -1.48183e+05 5.49065e+02 -1.35118e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50028e+04 -8.01147e+04 8.88183e+04 3.02816e+02 -4.73627e+01 Constr. rmsd 3.16034e-06 DD step 5319999 vol min/aver 0.325 load imb.: force 6.4% pme mesh/force 1.240 Step Time 5320000 10640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30042e+03 2.40962e+04 1.69485e+04 1.86785e+02 2.88131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39355e+04 -2.15231e+03 -1.49011e+05 5.75345e+02 -1.36110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40242e+04 -8.20858e+04 8.88599e+04 2.97428e+02 2.34101e+02 Constr. rmsd 3.09724e-06 DD step 5324999 vol min/aver 0.328 load imb.: force 7.5% pme mesh/force 1.249 Step Time 5325000 10650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22739e+03 2.36295e+04 1.69809e+04 1.71176e+02 2.80246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38626e+04 -2.66730e+03 -1.48192e+05 5.52857e+02 -1.36357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41792e+04 -8.21782e+04 8.91481e+04 2.98281e+02 6.44063e+01 Constr. rmsd 3.17699e-06 DD step 5329999 vol min/aver 0.316 load imb.: force 5.2% pme mesh/force 1.183 Step Time 5330000 10660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33388e+03 2.37419e+04 1.68296e+04 1.63492e+02 2.81551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35909e+04 -1.93170e+03 -1.49099e+05 5.53241e+02 -1.36184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46519e+04 -8.15322e+04 8.94219e+04 3.00884e+02 -1.40918e+02 Constr. rmsd 3.09096e-06 DD step 5334999 vol min/aver 0.338 load imb.: force 12.2% pme mesh/force 1.208 Step Time 5335000 10670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48341e+03 2.43363e+04 1.71446e+04 1.76211e+02 2.85894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37480e+04 -2.63325e+03 -1.47036e+05 5.85930e+02 -1.33832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56322e+04 -7.81993e+04 8.94067e+04 3.06281e+02 -1.24711e+02 Constr. rmsd 3.29740e-06 DD step 5339999 vol min/aver 0.341 load imb.: force 8.1% pme mesh/force 1.329 Step Time 5340000 10680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35783e+03 2.40165e+04 1.70671e+04 1.46491e+02 2.80565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36186e+04 -1.98264e+03 -1.48683e+05 5.37546e+02 -1.35353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48950e+04 -8.04578e+04 8.93957e+04 3.02223e+02 1.87769e+01 Constr. rmsd 3.10427e-06 DD step 5344999 vol min/aver 0.331 load imb.: force 6.9% pme mesh/force 1.172 Step Time 5345000 10690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45872e+03 2.42764e+04 1.71526e+04 1.73684e+02 2.84621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35076e+04 -2.28667e+03 -1.48360e+05 5.68730e+02 -1.34678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53665e+04 -7.93114e+04 8.96277e+04 3.04818e+02 -1.55737e+02 Constr. rmsd 3.18548e-06 DD step 5349999 vol min/aver 0.366 load imb.: force 11.4% pme mesh/force 1.255 Step Time 5350000 10700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43740e+03 2.39328e+04 1.70251e+04 2.10397e+02 2.79427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33884e+04 -1.69847e+03 -1.49677e+05 5.60724e+02 -1.35803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48323e+04 -8.09709e+04 8.98416e+04 3.01877e+02 1.77285e+02 Constr. rmsd 3.18666e-06 DD step 5354999 vol min/aver 0.340 load imb.: force 7.0% pme mesh/force 1.231 Step Time 5355000 10710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43097e+03 2.44543e+04 1.68007e+04 1.60035e+02 2.74042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33738e+04 -2.87385e+03 -1.47838e+05 5.92811e+02 -1.34906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55827e+04 -7.93236e+04 8.98528e+04 3.06009e+02 -1.65408e+02 Constr. rmsd 3.25743e-06 DD step 5359999 vol min/aver 0.322 load imb.: force 8.0% pme mesh/force 1.203 Step Time 5360000 10720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43767e+03 2.42325e+04 1.69244e+04 1.54424e+02 2.81322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32658e+04 -2.39580e+03 -1.47811e+05 5.83772e+02 -1.34327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57358e+04 -7.85909e+04 8.99116e+04 3.06851e+02 -2.05452e+02 Constr. rmsd 3.16692e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5364999 vol min/aver 0.300! load imb.: force 9.3% pme mesh/force 1.282 Step Time 5365000 10730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25800e+03 2.38449e+04 1.66758e+04 1.83499e+02 2.86261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31446e+04 -1.35179e+03 -1.49745e+05 5.78534e+02 -1.35838e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53234e+04 -8.05144e+04 9.00659e+04 3.04581e+02 2.23882e+02 Constr. rmsd 3.06119e-06 DD step 5369999 vol min/aver 0.373 load imb.: force 7.1% pme mesh/force 1.254 Step Time 5370000 10740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31867e+03 2.38264e+04 1.69379e+04 1.95467e+02 2.87144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30869e+04 -1.92520e+03 -1.48942e+05 5.82676e+02 -1.35221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54461e+04 -7.97752e+04 9.02358e+04 3.05257e+02 -2.56055e+02 Constr. rmsd 3.14399e-06 DD step 5374999 vol min/aver 0.374 load imb.: force 5.1% pme mesh/force 1.205 Step Time 5375000 10750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44405e+03 2.40853e+04 1.67334e+04 1.87811e+02 2.80389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32092e+04 -2.23048e+03 -1.48628e+05 5.77156e+02 -1.35236e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58592e+04 -7.93770e+04 9.04253e+04 3.07531e+02 -4.21937e+02 Constr. rmsd 3.19591e-06 DD step 5379999 vol min/aver 0.389 load imb.: force 6.7% pme mesh/force 1.168 Step Time 5380000 10760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41159e+03 2.37968e+04 1.68701e+04 1.41171e+02 2.87646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31506e+04 -2.01774e+03 -1.49398e+05 5.78029e+02 -1.35892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48180e+04 -8.10742e+04 9.09659e+04 3.01799e+02 3.67673e+02 Constr. rmsd 3.15411e-06 DD step 5384999 vol min/aver 0.355 load imb.: force 5.1% pme mesh/force 1.164 Step Time 5385000 10770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40980e+03 2.36173e+04 1.70197e+04 1.66969e+02 2.97353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33587e+04 -2.09644e+03 -1.48279e+05 5.71311e+02 -1.34975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48910e+04 -8.00842e+04 9.07493e+04 3.02200e+02 2.07783e+02 Constr. rmsd 3.24768e-06 DD step 5389999 vol min/aver 0.337 load imb.: force 4.7% pme mesh/force 1.242 Step Time 5390000 10780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25626e+03 2.41864e+04 1.68390e+04 1.51298e+02 2.81550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34904e+04 -1.82496e+03 -1.48485e+05 5.63800e+02 -1.34988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53559e+04 -7.96324e+04 9.08591e+04 3.04760e+02 -2.24341e+02 Constr. rmsd 3.13651e-06 DD step 5394999 vol min/aver 0.312 load imb.: force 7.8% pme mesh/force 1.209 Step Time 5395000 10790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44697e+03 2.40652e+04 1.70044e+04 1.47427e+02 2.96973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33235e+04 -2.52866e+03 -1.48319e+05 6.10133e+02 -1.34928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47937e+04 -8.01339e+04 9.13680e+04 3.01665e+02 2.46645e+02 Constr. rmsd 3.17796e-06 DD step 5399999 vol min/aver 0.330 load imb.: force 7.8% pme mesh/force 1.193 Step Time 5400000 10800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44799e+03 2.41512e+04 1.69008e+04 1.70060e+02 2.83436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31873e+04 -2.64339e+03 -1.47855e+05 6.15826e+02 -1.34565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47881e+04 -7.97770e+04 9.12369e+04 3.01634e+02 -4.00965e+02 Constr. rmsd 3.26346e-06 DD step 5404999 vol min/aver 0.338 load imb.: force 3.9% pme mesh/force 1.184 Step Time 5405000 10810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19416e+03 2.37387e+04 1.69954e+04 1.17195e+02 2.82255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32881e+04 -2.48708e+03 -1.48733e+05 5.71914e+02 -1.36068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53247e+04 -8.07435e+04 9.18105e+04 3.04588e+02 3.71475e+02 Constr. rmsd 3.26467e-06 DD step 5409999 vol min/aver 0.346 load imb.: force 7.2% pme mesh/force 1.195 Step Time 5410000 10820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52139e+03 2.40750e+04 1.67723e+04 1.68652e+02 2.89386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32149e+04 -2.49466e+03 -1.47689e+05 5.45662e+02 -1.34422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59518e+04 -7.84700e+04 9.17650e+04 3.08040e+02 2.56327e+02 Constr. rmsd 3.27014e-06 DD step 5414999 vol min/aver 0.353 load imb.: force 5.3% pme mesh/force 1.250 Step Time 5415000 10830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41072e+03 2.42097e+04 1.70982e+04 1.91282e+02 2.75869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39398e+04 -2.66402e+03 -1.46970e+05 5.85776e+02 -1.34320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54232e+04 -7.88963e+04 9.19773e+04 3.05130e+02 -5.39830e+01 Constr. rmsd 3.15847e-06 DD step 5419999 vol min/aver 0.311 load imb.: force 6.8% pme mesh/force 1.176 Step Time 5420000 10840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37239e+03 2.37440e+04 1.69489e+04 1.53461e+02 2.85975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36840e+04 -2.21356e+03 -1.48697e+05 5.58388e+02 -1.35958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56477e+04 -8.03102e+04 9.21254e+04 3.06366e+02 -1.42899e+02 Constr. rmsd 3.32492e-06 DD step 5424999 vol min/aver 0.340 load imb.: force 5.3% pme mesh/force 1.186 Step Time 5425000 10850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30993e+03 2.40600e+04 1.68110e+04 1.33494e+02 2.82881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35153e+04 -1.85448e+03 -1.49349e+05 5.55434e+02 -1.36020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45977e+04 -8.14227e+04 9.24982e+04 3.00585e+02 5.25495e+02 Constr. rmsd 3.10683e-06 DD step 5429999 vol min/aver 0.351 load imb.: force 6.8% pme mesh/force 1.251 Step Time 5430000 10860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39436e+03 2.41511e+04 1.70019e+04 1.67971e+02 2.78659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37901e+04 -2.69018e+03 -1.47368e+05 5.33200e+02 -1.34813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59462e+04 -7.88672e+04 9.24099e+04 3.08010e+02 -4.08735e+02 Constr. rmsd 3.23099e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5434999 vol min/aver 0.334! load imb.: force 7.2% pme mesh/force 1.219 Step Time 5435000 10870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24712e+03 2.42874e+04 1.71045e+04 2.12991e+02 2.89377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37858e+04 -2.85890e+03 -1.47482e+05 5.72439e+02 -1.34809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52451e+04 -7.95635e+04 9.24381e+04 3.04150e+02 -3.78085e+01 Constr. rmsd 3.26019e-06 DD step 5439999 vol min/aver 0.347 load imb.: force 7.1% pme mesh/force 1.250 Step Time 5440000 10880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37644e+03 2.37765e+04 1.70626e+04 1.89411e+02 2.94071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39229e+04 -2.46143e+03 -1.47227e+05 5.63615e+02 -1.34702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61230e+04 -7.85787e+04 9.25400e+04 3.08983e+02 1.67610e+02 Constr. rmsd 3.37695e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5444999 vol min/aver 0.330! load imb.: force 7.2% pme mesh/force 1.236 Step Time 5445000 10890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52318e+03 2.39499e+04 1.67643e+04 2.00651e+02 2.86514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41018e+04 -2.76819e+03 -1.47514e+05 5.58494e+02 -1.35522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55604e+04 -7.99618e+04 9.27666e+04 3.05886e+02 -2.61863e+01 Constr. rmsd 3.19476e-06 DD step 5449999 vol min/aver 0.336 load imb.: force 6.6% pme mesh/force 1.291 Step Time 5450000 10900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38347e+03 2.38392e+04 1.70419e+04 1.74517e+02 2.78591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40792e+04 -2.41518e+03 -1.48520e+05 5.62103e+02 -1.36228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53615e+04 -8.08661e+04 9.31324e+04 3.04791e+02 3.99554e+02 Constr. rmsd 3.34968e-06 DD step 5454999 vol min/aver 0.328 load imb.: force 8.3% pme mesh/force 1.222 Step Time 5455000 10910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36936e+03 2.37434e+04 1.69599e+04 1.69740e+02 2.81769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37851e+04 -1.87362e+03 -1.48620e+05 5.44093e+02 -1.35675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45599e+04 -8.11149e+04 9.28259e+04 3.00378e+02 -4.15538e+02 Constr. rmsd 3.21096e-06 DD step 5459999 vol min/aver 0.314 load imb.: force 6.1% pme mesh/force 1.316 Step Time 5460000 10920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25881e+03 2.44201e+04 1.68959e+04 1.46195e+02 2.91284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36786e+04 -2.34748e+03 -1.47537e+05 5.28528e+02 -1.34401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47329e+04 -7.96678e+04 9.31942e+04 3.01330e+02 2.71647e+02 Constr. rmsd 3.28713e-06 DD step 5464999 vol min/aver 0.349 load imb.: force 7.8% pme mesh/force 1.295 Step Time 5465000 10930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40604e+03 2.40026e+04 1.68130e+04 1.82498e+02 2.78385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35826e+04 -2.44856e+03 -1.48486e+05 6.22133e+02 -1.35707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52001e+04 -8.05064e+04 9.34485e+04 3.03902e+02 -2.77080e+02 Constr. rmsd 3.25764e-06 DD step 5469999 vol min/aver 0.309 load imb.: force 5.8% pme mesh/force 1.189 Step Time 5470000 10940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30551e+03 2.37592e+04 1.68211e+04 1.56385e+02 2.83111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35650e+04 -2.33441e+03 -1.48516e+05 6.21095e+02 -1.35921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51437e+04 -8.07777e+04 9.34608e+04 3.03592e+02 -2.55946e+01 Constr. rmsd 3.16763e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5474999 vol min/aver 0.311! load imb.: force 6.8% pme mesh/force 1.183 Step Time 5475000 10950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55599e+03 2.37035e+04 1.67869e+04 1.81794e+02 2.84144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33721e+04 -2.77538e+03 -1.48360e+05 5.68810e+02 -1.35869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50278e+04 -8.08410e+04 9.37322e+04 3.02953e+02 -8.90989e+01 Constr. rmsd 3.26554e-06 DD step 5479999 vol min/aver 0.318 load imb.: force 6.2% pme mesh/force 1.199 Step Time 5480000 10960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25968e+03 2.42217e+04 1.70717e+04 1.86681e+02 2.84533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36976e+04 -1.63101e+03 -1.49152e+05 5.76017e+02 -1.35320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55367e+04 -7.97830e+04 9.39269e+04 3.05755e+02 3.98021e+02 Constr. rmsd 3.19769e-06 DD step 5484999 vol min/aver 0.344 load imb.: force 4.9% pme mesh/force 1.222 Step Time 5485000 10970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41238e+03 2.45733e+04 1.70859e+04 1.82019e+02 2.72867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38960e+04 -1.98832e+03 -1.48409e+05 5.42962e+02 -1.34768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51790e+04 -7.95895e+04 9.41556e+04 3.03786e+02 -9.18105e+01 Constr. rmsd 3.16490e-06 DD step 5489999 vol min/aver 0.328 load imb.: force 7.6% pme mesh/force 1.178 Step Time 5490000 10980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32166e+03 2.39844e+04 1.70708e+04 1.40121e+02 2.91941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32322e+04 -1.88908e+03 -1.48826e+05 6.05831e+02 -1.34905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56654e+04 -7.92400e+04 9.42220e+04 3.06464e+02 6.39200e+02 Constr. rmsd 3.29818e-06 DD step 5494999 vol min/aver 0.362 load imb.: force 4.7% pme mesh/force 1.223 Step Time 5495000 10990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58412e+03 2.40599e+04 1.69448e+04 1.65613e+02 2.86372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33584e+04 -2.28760e+03 -1.48621e+05 6.14828e+02 -1.35034e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51687e+04 -7.98651e+04 9.43574e+04 3.03729e+02 -2.91155e+02 Constr. rmsd 3.15087e-06 DD step 5499999 vol min/aver 0.347 load imb.: force 8.8% pme mesh/force 1.220 Step Time 5500000 11000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59052e+03 2.40300e+04 1.71252e+04 1.65283e+02 2.85464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33798e+04 -2.44567e+03 -1.48378e+05 5.89648e+02 -1.34849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57229e+04 -7.91257e+04 9.45600e+04 3.06781e+02 -8.98194e+01 Constr. rmsd 3.21395e-06 DD step 5504999 vol min/aver 0.340 load imb.: force 5.9% pme mesh/force 1.191 Step Time 5505000 11010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25790e+03 2.39043e+04 1.69422e+04 1.60328e+02 2.86669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33228e+04 -2.31153e+03 -1.49617e+05 5.28944e+02 -1.36591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50412e+04 -8.15502e+04 9.49596e+04 3.03027e+02 1.17499e+02 Constr. rmsd 3.25792e-06 DD step 5509999 vol min/aver 0.327 load imb.: force 6.6% pme mesh/force 1.201 Step Time 5510000 11020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34709e+03 2.34812e+04 1.69253e+04 1.52354e+02 2.79613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36409e+04 -2.93314e+03 -1.48314e+05 5.63995e+02 -1.36622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42165e+04 -8.24053e+04 9.51856e+04 2.98487e+02 -9.65756e+01 Constr. rmsd 3.14431e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5514999 vol min/aver 0.291! load imb.: force 10.3% pme mesh/force 1.187 Step Time 5515000 11030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33775e+03 2.40607e+04 1.67439e+04 1.77051e+02 2.79062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35696e+04 -2.47951e+03 -1.48132e+05 6.27377e+02 -1.35444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50502e+04 -8.03934e+04 9.49673e+04 3.03077e+02 -4.09768e+02 Constr. rmsd 3.12838e-06 DD step 5519999 vol min/aver 0.327 load imb.: force 6.1% pme mesh/force 1.182 Step Time 5520000 11040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40947e+03 2.41232e+04 1.68438e+04 1.44326e+02 2.71085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32029e+04 -2.78729e+03 -1.48733e+05 5.76280e+02 -1.35915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45834e+04 -8.13315e+04 9.52220e+04 3.00507e+02 -3.03340e+02 Constr. rmsd 3.13704e-06 DD step 5524999 vol min/aver 0.341 load imb.: force 6.4% pme mesh/force 1.176 Step Time 5525000 11050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44509e+03 2.42323e+04 1.68302e+04 1.72705e+02 2.85467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32523e+04 -3.21775e+03 -1.47537e+05 5.66946e+02 -1.34906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53255e+04 -7.95802e+04 9.52641e+04 3.04593e+02 -1.23607e+02 Constr. rmsd 3.16104e-06 DD step 5529999 vol min/aver 0.338 load imb.: force 7.2% pme mesh/force 1.180 Step Time 5530000 11060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25889e+03 2.40494e+04 1.70063e+04 1.64685e+02 2.86926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33399e+04 -1.43396e+03 -1.49492e+05 5.53753e+02 -1.35364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46175e+04 -8.07462e+04 9.56680e+04 3.00695e+02 -1.58363e+02 Constr. rmsd 3.13181e-06 DD step 5534999 vol min/aver 0.358 load imb.: force 6.7% pme mesh/force 1.208 Step Time 5535000 11070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37242e+03 2.40508e+04 1.68882e+04 1.51404e+02 2.87257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33412e+04 -2.62410e+03 -1.48503e+05 6.07873e+02 -1.35525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52664e+04 -8.02582e+04 9.56798e+04 3.04267e+02 -2.61109e+02 Constr. rmsd 3.21925e-06 DD step 5539999 vol min/aver 0.330 load imb.: force 5.6% pme mesh/force 1.254 Step Time 5540000 11080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41048e+03 2.39845e+04 1.72903e+04 1.82256e+02 2.88455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32348e+04 -2.43921e+03 -1.48722e+05 5.60487e+02 -1.35083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45035e+04 -8.05798e+04 9.58065e+04 3.00067e+02 -3.60769e+02 Constr. rmsd 3.04850e-06 DD step 5544999 vol min/aver 0.312 load imb.: force 6.2% pme mesh/force 1.200 Step Time 5545000 11090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43731e+03 2.38294e+04 1.70443e+04 1.62710e+02 2.79478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34814e+04 -2.17379e+03 -1.48808e+05 5.84720e+02 -1.35609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52017e+04 -8.04077e+04 9.59247e+04 3.03911e+02 -5.45358e+01 Constr. rmsd 3.21837e-06 DD step 5549999 vol min/aver 0.337 load imb.: force 8.2% pme mesh/force 1.181 Step Time 5550000 11100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45768e+03 2.40584e+04 1.69637e+04 1.60231e+02 2.71611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36500e+04 -2.94603e+03 -1.47417e+05 5.77463e+02 -1.35079e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46819e+04 -8.03974e+04 9.60250e+04 3.01049e+02 -5.91264e+02 Constr. rmsd 3.27092e-06 DD step 5554999 vol min/aver 0.340 load imb.: force 5.8% pme mesh/force 1.216 Step Time 5555000 11110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56232e+03 2.42001e+04 1.68950e+04 1.81035e+02 2.83711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36094e+04 -2.62149e+03 -1.47317e+05 6.01422e+02 -1.34271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54012e+04 -7.88696e+04 9.62768e+04 3.05009e+02 -4.50470e+02 Constr. rmsd 3.26185e-06 DD step 5559999 vol min/aver 0.320 load imb.: force 6.2% pme mesh/force 1.216 Step Time 5560000 11120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40870e+03 2.39310e+04 1.71040e+04 1.96790e+02 2.83384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38886e+04 -2.70053e+03 -1.48207e+05 6.01271e+02 -1.35721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49682e+04 -8.07525e+04 9.64960e+04 3.02626e+02 -1.93185e+02 Constr. rmsd 3.35812e-06 DD step 5564999 vol min/aver 0.321 load imb.: force 9.1% pme mesh/force 1.175 Step Time 5565000 11130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49497e+03 2.43179e+04 1.70100e+04 1.67435e+02 2.97296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35915e+04 -2.87774e+03 -1.47101e+05 5.46157e+02 -1.34061e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52300e+04 -7.88312e+04 9.64618e+04 3.04067e+02 -2.50927e+02 Constr. rmsd 3.24006e-06 DD step 5569999 vol min/aver 0.348 load imb.: force 5.2% pme mesh/force 1.266 Step Time 5570000 11140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41504e+03 2.37801e+04 1.68968e+04 2.09329e+02 2.73497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33383e+04 -2.42518e+03 -1.48557e+05 5.47425e+02 -1.35737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45394e+04 -8.11972e+04 9.67138e+04 3.00265e+02 -7.30879e+02 Constr. rmsd 3.15709e-06 DD step 5574999 vol min/aver 0.330 load imb.: force 6.9% pme mesh/force 1.264 Step Time 5575000 11150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45832e+03 2.33409e+04 1.68032e+04 1.71343e+02 2.82127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28790e+04 -2.03029e+03 -1.49862e+05 5.55635e+02 -1.36620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45920e+04 -8.20284e+04 9.69978e+04 3.00554e+02 7.27565e+01 Constr. rmsd 3.16287e-06 DD step 5579999 vol min/aver 0.350 load imb.: force 6.9% pme mesh/force 1.247 Step Time 5580000 11160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29114e+03 2.42581e+04 1.69175e+04 1.54833e+02 2.80540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34663e+04 -2.22092e+03 -1.48765e+05 5.58117e+02 -1.35467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45636e+04 -8.09034e+04 9.70409e+04 3.00398e+02 2.33892e+02 Constr. rmsd 3.17370e-06 DD step 5584999 vol min/aver 0.339 load imb.: force 6.0% pme mesh/force 1.192 Step Time 5585000 11170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33921e+03 2.38379e+04 1.69526e+04 1.98284e+02 2.77196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30913e+04 -2.44160e+03 -1.48973e+05 5.99707e+02 -1.35806e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53574e+04 -8.04486e+04 9.72331e+04 3.04768e+02 -3.44711e+02 Constr. rmsd 3.35801e-06 DD step 5589999 vol min/aver 0.402 load imb.: force 10.2% pme mesh/force 1.199 Step Time 5590000 11180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53099e+03 2.42394e+04 1.70528e+04 1.83576e+02 2.85582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32274e+04 -2.56748e+03 -1.48640e+05 5.72538e+02 -1.35000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51700e+04 -7.98301e+04 9.75753e+04 3.03737e+02 -1.20361e+02 Constr. rmsd 3.24854e-06 DD step 5594999 vol min/aver 0.349 load imb.: force 5.8% pme mesh/force 1.236 Step Time 5595000 11190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41750e+03 2.43648e+04 1.71180e+04 1.82957e+02 2.86347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34858e+04 -2.49421e+03 -1.48547e+05 5.81169e+02 -1.34999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49685e+04 -8.00309e+04 9.77162e+04 3.02627e+02 1.24601e+02 Constr. rmsd 3.21818e-06 DD step 5599999 vol min/aver 0.355 load imb.: force 6.1% pme mesh/force 1.175 Step Time 5600000 11200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33901e+03 2.39252e+04 1.69476e+04 1.32375e+02 2.84441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32848e+04 -2.16447e+03 -1.48535e+05 6.04136e+02 -1.35192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52902e+04 -7.99017e+04 9.78138e+04 3.04398e+02 4.70136e+02 Constr. rmsd 3.22382e-06 DD step 5604999 vol min/aver 0.349 load imb.: force 5.8% pme mesh/force 1.200 Step Time 5605000 11210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37590e+03 2.38877e+04 1.69136e+04 1.58865e+02 2.85543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34361e+04 -2.57750e+03 -1.48276e+05 6.01579e+02 -1.35497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47652e+04 -8.07315e+04 9.80283e+04 3.01508e+02 -2.83743e+02 Constr. rmsd 3.09280e-06 DD step 5609999 vol min/aver 0.323 load imb.: force 6.9% pme mesh/force 1.218 Step Time 5610000 11220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33189e+03 2.38887e+04 1.68971e+04 1.85041e+02 2.82701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32615e+04 -3.20802e+03 -1.47890e+05 6.05984e+02 -1.35624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45594e+04 -8.10643e+04 9.80436e+04 3.00375e+02 -2.86036e+02 Constr. rmsd 3.12851e-06 DD step 5614999 vol min/aver 0.375 load imb.: force 4.8% pme mesh/force 1.244 Step Time 5615000 11230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20260e+03 2.36424e+04 1.67859e+04 1.99405e+02 2.90008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33548e+04 -1.85411e+03 -1.49941e+05 5.75888e+02 -1.36844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49199e+04 -8.19242e+04 9.82136e+04 3.02359e+02 5.52701e+02 Constr. rmsd 3.07827e-06 DD step 5619999 vol min/aver 0.357 load imb.: force 6.9% pme mesh/force 1.222 Step Time 5620000 11240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23803e+03 2.44514e+04 1.68609e+04 1.54593e+02 2.79257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38521e+04 -2.07428e+03 -1.47597e+05 6.25951e+02 -1.34400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52184e+04 -7.91817e+04 9.82474e+04 3.04003e+02 4.26631e+02 Constr. rmsd 3.21920e-06 DD step 5624999 vol min/aver 0.310 load imb.: force 7.6% pme mesh/force 1.127 Step Time 5625000 11250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41797e+03 2.40168e+04 1.67591e+04 1.52226e+02 2.78498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35381e+04 -2.63989e+03 -1.47486e+05 5.84271e+02 -1.34949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63047e+04 -7.86442e+04 9.82381e+04 3.09983e+02 -3.31702e+02 Constr. rmsd 3.33917e-06 DD step 5629999 vol min/aver 0.311 load imb.: force 9.7% pme mesh/force 1.225 Step Time 5630000 11260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38912e+03 2.38831e+04 1.69668e+04 1.65548e+02 2.84643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35958e+04 -2.28530e+03 -1.48110e+05 5.60424e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53376e+04 -7.98425e+04 9.83650e+04 3.04659e+02 1.11449e+01 Constr. rmsd 3.19947e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5634999 vol min/aver 0.307! load imb.: force 6.1% pme mesh/force 1.206 Step Time 5635000 11270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32710e+03 2.40268e+04 1.69865e+04 1.79889e+02 2.89058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36400e+04 -1.62514e+03 -1.49309e+05 5.34550e+02 -1.35629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56343e+04 -7.99944e+04 9.88826e+04 3.06293e+02 4.04330e+02 Constr. rmsd 3.19550e-06 DD step 5639999 vol min/aver 0.331 load imb.: force 6.7% pme mesh/force 1.294 Step Time 5640000 11280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34925e+03 2.40855e+04 1.68277e+04 1.46771e+02 2.87587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35516e+04 -1.72788e+03 -1.48844e+05 6.05759e+02 -1.35233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51758e+04 -8.00569e+04 9.89475e+04 3.03768e+02 6.57516e+02 Constr. rmsd 3.09403e-06 DD step 5644999 vol min/aver 0.327 load imb.: force 7.0% pme mesh/force 1.215 Step Time 5645000 11290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49773e+03 2.39120e+04 1.70484e+04 1.86453e+02 2.80373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34258e+04 -2.26323e+03 -1.48472e+05 5.58254e+02 -1.35155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53724e+04 -7.97824e+04 9.91288e+04 3.04851e+02 -4.42022e+02 Constr. rmsd 3.12780e-06 DD step 5649999 vol min/aver 0.323 load imb.: force 4.9% pme mesh/force 1.335 Step Time 5650000 11300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38369e+03 2.39896e+04 1.70579e+04 1.71586e+02 2.80022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33102e+04 -2.91512e+03 -1.48355e+05 5.98948e+02 -1.35578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43601e+04 -8.12180e+04 9.93617e+04 2.99278e+02 -1.37570e+02 Constr. rmsd 3.12408e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5654999 vol min/aver 0.295! load imb.: force 11.2% pme mesh/force 1.191 Step Time 5655000 11310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38423e+03 2.40292e+04 1.71370e+04 1.39872e+02 2.72641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36453e+04 -2.64224e+03 -1.48298e+05 5.87263e+02 -1.35581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48416e+04 -8.07395e+04 9.95451e+04 3.01929e+02 -3.33274e+02 Constr. rmsd 3.16787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5659999 vol min/aver 0.294! load imb.: force 6.9% pme mesh/force 1.191 Step Time 5660000 11320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34837e+03 2.44139e+04 1.69550e+04 1.59171e+02 2.85236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34798e+04 -2.75312e+03 -1.47693e+05 5.65789e+02 -1.34632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50360e+04 -7.95957e+04 9.95027e+04 3.02999e+02 -1.09016e+02 Constr. rmsd 3.19623e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5664999 vol min/aver 0.311! load imb.: force 6.3% pme mesh/force 1.218 Step Time 5665000 11330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49725e+03 2.38370e+04 1.69546e+04 2.16909e+02 2.71265e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37089e+04 -2.40517e+03 -1.48344e+05 5.99907e+02 -1.35639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44466e+04 -8.11929e+04 9.96282e+04 2.99754e+02 -7.98433e+01 Constr. rmsd 3.10755e-06 DD step 5669999 vol min/aver 0.323 load imb.: force 5.8% pme mesh/force 1.230 Step Time 5670000 11340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32402e+03 2.44085e+04 1.67801e+04 1.71082e+02 2.81356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31774e+04 -2.96308e+03 -1.47936e+05 5.77878e+02 -1.35002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57650e+04 -7.92366e+04 9.99104e+04 3.07012e+02 -2.54661e+02 Constr. rmsd 3.28314e-06 DD step 5674999 vol min/aver 0.309 load imb.: force 6.9% pme mesh/force 1.478 Step Time 5675000 11350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38758e+03 2.41604e+04 1.67791e+04 1.97607e+02 2.86100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34909e+04 -2.64632e+03 -1.48427e+05 5.94942e+02 -1.35584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50221e+04 -8.05615e+04 9.99829e+04 3.02922e+02 -3.77763e+02 Constr. rmsd 3.27190e-06 DD step 5679999 vol min/aver 0.312 load imb.: force 5.8% pme mesh/force 1.217 Step Time 5680000 11360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47471e+03 2.44326e+04 1.69193e+04 1.89164e+02 2.84396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34915e+04 -1.77598e+03 -1.49173e+05 5.76681e+02 -1.35004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52961e+04 -7.97076e+04 1.00173e+05 3.04431e+02 -2.37429e+02 Constr. rmsd 3.23992e-06 DD step 5684999 vol min/aver 0.316 load imb.: force 6.1% pme mesh/force 1.266 Step Time 5685000 11370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32775e+03 2.39056e+04 1.69688e+04 2.09696e+02 2.88398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34250e+04 -2.39805e+03 -1.48719e+05 5.74488e+02 -1.35672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44481e+04 -8.12239e+04 1.00546e+05 2.99762e+02 1.16594e+02 Constr. rmsd 3.33202e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5689999 vol min/aver 0.350! load imb.: force 8.9% pme mesh/force 1.198 Step Time 5690000 11380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33804e+03 2.37890e+04 1.68040e+04 1.53238e+02 2.85475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34046e+04 -1.98937e+03 -1.48717e+05 6.10375e+02 -1.35562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57809e+04 -7.97808e+04 1.00470e+05 3.07100e+02 2.16519e+02 Constr. rmsd 3.22906e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5694999 vol min/aver 0.302! load imb.: force 5.7% pme mesh/force 1.205 Step Time 5695000 11390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38945e+03 2.40507e+04 1.69253e+04 1.49094e+02 2.78174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36308e+04 -2.08544e+03 -1.48498e+05 5.93878e+02 -1.35324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49586e+04 -8.03655e+04 1.00682e+05 3.02572e+02 1.55582e+02 Constr. rmsd 3.16555e-06 DD step 5699999 vol min/aver 0.328 load imb.: force 5.9% pme mesh/force 1.205 Step Time 5700000 11400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50431e+03 2.40206e+04 1.67580e+04 1.81011e+02 2.89690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34426e+04 -2.05047e+03 -1.49002e+05 5.85632e+02 -1.35549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57477e+04 -7.98010e+04 1.01027e+05 3.06917e+02 1.70430e+02 Constr. rmsd 3.15611e-06 DD step 5704999 vol min/aver 0.312 load imb.: force 6.3% pme mesh/force 1.174 Step Time 5705000 11410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25566e+03 2.34296e+04 1.67421e+04 1.69633e+02 2.82109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34375e+04 -1.20467e+03 -1.50688e+05 5.66040e+02 -1.37346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48811e+04 -8.24646e+04 1.01277e+05 3.02146e+02 2.20993e+02 Constr. rmsd 2.99517e-06 DD step 5709999 vol min/aver 0.332 load imb.: force 6.6% pme mesh/force 1.222 Step Time 5710000 11420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44601e+03 2.38909e+04 1.68092e+04 1.49412e+02 2.76421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35453e+04 -2.34950e+03 -1.49035e+05 5.81252e+02 -1.36289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45967e+04 -8.16919e+04 1.01516e+05 3.00580e+02 2.36079e+02 Constr. rmsd 3.01973e-06 DD step 5714999 vol min/aver 0.314 load imb.: force 6.2% pme mesh/force 1.181 Step Time 5715000 11430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25559e+03 2.41385e+04 1.70010e+04 1.83639e+02 2.77109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38398e+04 -1.87389e+03 -1.49004e+05 5.82873e+02 -1.35785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46113e+04 -8.11733e+04 1.01569e+05 3.00660e+02 7.40550e+02 Constr. rmsd 3.04432e-06 DD step 5719999 vol min/aver 0.308 load imb.: force 8.2% pme mesh/force 1.227 Step Time 5720000 11440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31331e+03 2.38848e+04 1.68882e+04 2.11128e+02 2.78343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33959e+04 -2.48082e+03 -1.48391e+05 5.88273e+02 -1.35599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49632e+04 -8.06358e+04 1.01613e+05 3.02598e+02 -2.30214e+02 Constr. rmsd 3.20488e-06 DD step 5724999 vol min/aver 0.297 load imb.: force 6.6% pme mesh/force 1.237 Step Time 5725000 11450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41721e+03 2.37524e+04 1.68695e+04 1.77274e+02 2.93784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34936e+04 -2.16718e+03 -1.48432e+05 6.08154e+02 -1.35330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47374e+04 -8.05928e+04 1.01851e+05 3.01355e+02 4.95725e+02 Constr. rmsd 3.06950e-06 DD step 5729999 vol min/aver 0.311 load imb.: force 11.0% pme mesh/force 1.258 Step Time 5730000 11460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36810e+03 2.36307e+04 1.70762e+04 1.44932e+02 2.86529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36799e+04 -2.74314e+03 -1.48013e+05 6.14800e+02 -1.35736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46366e+04 -8.10995e+04 1.02009e+05 3.00800e+02 -1.17674e+02 Constr. rmsd 3.07881e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5734999 vol min/aver 0.317! load imb.: force 8.3% pme mesh/force 1.249 Step Time 5735000 11470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31571e+03 2.41731e+04 1.69028e+04 1.47290e+02 2.85295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36147e+04 -2.56242e+03 -1.48217e+05 5.63528e+02 -1.35439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48578e+04 -8.05808e+04 1.02195e+05 3.02017e+02 -1.61723e+02 Constr. rmsd 3.26164e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5739999 vol min/aver 0.308! load imb.: force 6.6% pme mesh/force 1.234 Step Time 5740000 11480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30651e+03 2.40108e+04 1.68234e+04 1.51649e+02 2.94012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32998e+04 -2.02868e+03 -1.48817e+05 5.73035e+02 -1.35340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54217e+04 -7.99182e+04 1.02312e+05 3.05122e+02 4.05351e+02 Constr. rmsd 3.38185e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5744999 vol min/aver 0.334! load imb.: force 6.0% pme mesh/force 1.202 Step Time 5745000 11490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36674e+03 2.37061e+04 1.67159e+04 1.46152e+02 2.86197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32383e+04 -2.11577e+03 -1.48811e+05 6.03481e+02 -1.35765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47627e+04 -8.10023e+04 1.02353e+05 3.01494e+02 -2.66680e+02 Constr. rmsd 3.26774e-06 DD step 5749999 vol min/aver 0.361 load imb.: force 8.0% pme mesh/force 1.262 Step Time 5750000 11500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40234e+03 2.39622e+04 1.68755e+04 2.00181e+02 2.84080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33307e+04 -2.47194e+03 -1.47690e+05 5.60942e+02 -1.34651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48629e+04 -7.97881e+04 1.02491e+05 3.02046e+02 -5.81164e+01 Constr. rmsd 3.15113e-06 DD step 5754999 vol min/aver 0.306 load imb.: force 7.9% pme mesh/force 1.254 Step Time 5755000 11510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43566e+03 2.41400e+04 1.68922e+04 1.89615e+02 2.91634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34580e+04 -2.50860e+03 -1.47770e+05 5.60449e+02 -1.34602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50492e+04 -7.95532e+04 1.02743e+05 3.03071e+02 -2.87660e+01 Constr. rmsd 3.27441e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5759999 vol min/aver 0.314! load imb.: force 5.4% pme mesh/force 1.243 Step Time 5760000 11520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32343e+03 2.40836e+04 1.68670e+04 1.72856e+02 2.77272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35188e+04 -2.29782e+03 -1.48272e+05 5.91414e+02 -1.35278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46920e+04 -8.05858e+04 1.02915e+05 3.01105e+02 -2.95142e+02 Constr. rmsd 3.15492e-06 DD step 5764999 vol min/aver 0.320 load imb.: force 9.9% pme mesh/force 1.218 Step Time 5765000 11530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34553e+03 2.36874e+04 1.69110e+04 1.61987e+02 2.88821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32899e+04 -2.61069e+03 -1.48261e+05 5.98237e+02 -1.35569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55243e+04 -8.00445e+04 1.02873e+05 3.05687e+02 -6.79102e+00 Constr. rmsd 3.22215e-06 DD step 5769999 vol min/aver 0.329 load imb.: force 7.8% pme mesh/force 1.205 Step Time 5770000 11540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24962e+03 2.37436e+04 1.68874e+04 1.52609e+02 2.99965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30622e+04 -1.97457e+03 -1.49113e+05 6.26622e+02 -1.35491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50656e+04 -8.04249e+04 1.03281e+05 3.03162e+02 6.02322e+02 Constr. rmsd 3.28104e-06 DD step 5774999 vol min/aver 0.322 load imb.: force 8.9% pme mesh/force 1.194 Step Time 5775000 11550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43435e+03 2.38977e+04 1.67868e+04 2.13235e+02 2.84770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33910e+04 -2.70265e+03 -1.47996e+05 5.52080e+02 -1.35358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53530e+04 -8.00049e+04 1.03278e+05 3.04744e+02 -1.88273e+02 Constr. rmsd 3.19709e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5779999 vol min/aver 0.336! load imb.: force 4.1% pme mesh/force 1.236 Step Time 5780000 11560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37945e+03 2.43957e+04 1.69949e+04 1.71031e+02 2.89692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31163e+04 -2.27197e+03 -1.48615e+05 5.57572e+02 -1.34608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52080e+04 -7.93996e+04 1.03582e+05 3.03946e+02 -1.02695e+02 Constr. rmsd 3.09111e-06 DD step 5784999 vol min/aver 0.329 load imb.: force 5.6% pme mesh/force 1.253 Step Time 5785000 11570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43884e+03 2.40447e+04 1.67828e+04 1.70502e+02 2.95754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29652e+04 -2.43660e+03 -1.48889e+05 6.01268e+02 -1.35295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54226e+04 -7.98724e+04 1.03512e+05 3.05127e+02 -2.27376e+01 Constr. rmsd 3.20876e-06 DD step 5789999 vol min/aver 0.351 load imb.: force 5.8% pme mesh/force 1.254 Step Time 5790000 11580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42495e+03 2.36256e+04 1.67904e+04 1.85006e+02 2.77901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30735e+04 -2.32094e+03 -1.48750e+05 5.73387e+02 -1.35766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51817e+04 -8.05847e+04 1.03746e+05 3.03801e+02 -2.61627e+02 Constr. rmsd 3.11564e-06 DD step 5794999 vol min/aver 0.367 load imb.: force 10.8% pme mesh/force 1.302 Step Time 5795000 11590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33180e+03 2.38214e+04 1.68478e+04 1.58973e+02 2.85051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34000e+04 -2.53491e+03 -1.48070e+05 5.77500e+02 -1.35417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48932e+04 -8.05242e+04 1.03857e+05 3.02212e+02 -2.90620e+02 Constr. rmsd 3.20033e-06 DD step 5799999 vol min/aver 0.355 load imb.: force 5.6% pme mesh/force 1.190 Step Time 5800000 11600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37754e+03 2.37908e+04 1.68520e+04 2.03492e+02 2.76731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34252e+04 -2.04597e+03 -1.49589e+05 5.57478e+02 -1.36511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44425e+04 -8.20688e+04 1.04106e+05 2.99731e+02 9.93805e+01 Constr. rmsd 3.26344e-06 DD step 5804999 vol min/aver 0.366 load imb.: force 6.8% pme mesh/force 1.233 Step Time 5805000 11610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50392e+03 2.41428e+04 1.69599e+04 1.81022e+02 2.95394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33668e+04 -2.91946e+03 -1.47947e+05 5.91154e+02 -1.34901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57850e+04 -7.91156e+04 1.04259e+05 3.07122e+02 1.55053e+02 Constr. rmsd 3.33908e-06 DD step 5809999 vol min/aver 0.332 load imb.: force 5.8% pme mesh/force 1.196 Step Time 5810000 11620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38295e+03 2.36759e+04 1.70805e+04 1.82459e+02 2.90992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32871e+04 -2.34464e+03 -1.48942e+05 5.62638e+02 -1.35780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52535e+04 -8.05261e+04 1.04425e+05 3.04196e+02 3.49430e+02 Constr. rmsd 3.05138e-06 DD step 5814999 vol min/aver 0.398 load imb.: force 7.1% pme mesh/force 1.224 Step Time 5815000 11630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43476e+03 2.41832e+04 1.68556e+04 1.63756e+02 2.83973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33221e+04 -2.45042e+03 -1.47857e+05 5.88287e+02 -1.34564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54656e+04 -7.90984e+04 1.04579e+05 3.05364e+02 -2.89961e+02 Constr. rmsd 3.33399e-06 DD step 5819999 vol min/aver 0.384 load imb.: force 9.1% pme mesh/force 1.239 Step Time 5820000 11640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18660e+03 2.37173e+04 1.68201e+04 1.68469e+02 2.84894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33265e+04 -2.57196e+03 -1.48629e+05 5.76400e+02 -1.36210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49003e+04 -8.13094e+04 1.04568e+05 3.02251e+02 1.76658e+02 Constr. rmsd 3.17921e-06 DD step 5824999 vol min/aver 0.343 load imb.: force 10.7% pme mesh/force 1.365 Step Time 5825000 11650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42025e+03 2.33509e+04 1.71458e+04 1.81472e+02 2.85823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36681e+04 -2.09731e+03 -1.49232e+05 5.92297e+02 -1.36448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48730e+04 -8.15753e+04 1.04912e+05 3.02102e+02 4.96004e+02 Constr. rmsd 3.36736e-06 DD step 5829999 vol min/aver 0.331 load imb.: force 8.9% pme mesh/force 1.191 Step Time 5830000 11660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34908e+03 2.36662e+04 1.69663e+04 1.69420e+02 2.76072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35312e+04 -1.75342e+03 -1.49208e+05 5.85371e+02 -1.35996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48547e+04 -8.11411e+04 1.05207e+05 3.02000e+02 1.85528e+02 Constr. rmsd 3.14489e-06 DD step 5834999 vol min/aver 0.332 load imb.: force 7.5% pme mesh/force 1.218 Step Time 5835000 11670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22643e+03 2.41505e+04 1.70147e+04 2.16639e+02 2.89192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31726e+04 -1.93947e+03 -1.49288e+05 5.74383e+02 -1.35326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49387e+04 -8.03872e+04 1.05425e+05 3.02463e+02 3.24380e+02 Constr. rmsd 3.24546e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5839999 vol min/aver 0.333! load imb.: force 6.5% pme mesh/force 1.221 Step Time 5840000 11680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36107e+03 2.37847e+04 1.70113e+04 1.71501e+02 2.82290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33998e+04 -2.56027e+03 -1.49408e+05 6.16940e+02 -1.36600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53877e+04 -8.12126e+04 1.05343e+05 3.04935e+02 -1.55930e+02 Constr. rmsd 3.19094e-06 DD step 5844999 vol min/aver 0.370 load imb.: force 7.0% pme mesh/force 1.182 Step Time 5845000 11690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38356e+03 2.44988e+04 1.70402e+04 1.66700e+02 2.80157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35044e+04 -2.79686e+03 -1.47848e+05 5.49633e+02 -1.34709e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55096e+04 -7.91992e+04 1.05478e+05 3.05606e+02 -4.82490e+01 Constr. rmsd 3.23666e-06 DD step 5849999 vol min/aver 0.355 load imb.: force 5.9% pme mesh/force 1.245 Step Time 5850000 11700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37027e+03 2.34351e+04 1.68603e+04 1.78962e+02 2.81458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35706e+04 -2.23239e+03 -1.49064e+05 6.19359e+02 -1.36588e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45512e+04 -8.20368e+04 1.05626e+05 3.00329e+02 6.56385e+01 Constr. rmsd 3.18384e-06 DD step 5854999 vol min/aver 0.392 load imb.: force 7.0% pme mesh/force 1.198 Step Time 5855000 11710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59974e+03 2.39357e+04 1.67720e+04 1.37882e+02 2.81752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34987e+04 -2.17605e+03 -1.49104e+05 5.78970e+02 -1.35937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43758e+04 -8.15608e+04 1.05711e+05 2.99364e+02 -2.83987e+02 Constr. rmsd 3.00012e-06 DD step 5859999 vol min/aver 0.348 load imb.: force 8.4% pme mesh/force 1.276 Step Time 5860000 11720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40715e+03 2.39466e+04 1.69029e+04 1.80713e+02 2.86454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32440e+04 -1.61603e+03 -1.49441e+05 5.90185e+02 -1.35409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50388e+04 -8.03702e+04 1.05788e+05 3.03014e+02 5.08209e+02 Constr. rmsd 3.22374e-06 DD step 5864999 vol min/aver 0.342 load imb.: force 7.1% pme mesh/force 1.197 Step Time 5865000 11730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34711e+03 2.39611e+04 1.68561e+04 1.49675e+02 2.86671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30664e+04 -2.21204e+03 -1.49712e+05 5.56944e+02 -1.36253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49686e+04 -8.12839e+04 1.06161e+05 3.02628e+02 4.83114e+01 Constr. rmsd 3.20033e-06 DD step 5869999 vol min/aver 0.389 load imb.: force 5.5% pme mesh/force 1.226 Step Time 5870000 11740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28122e+03 2.42472e+04 1.69329e+04 1.49491e+02 2.79734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32013e+04 -1.91249e+03 -1.48714e+05 5.89487e+02 -1.34830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53632e+04 -7.94669e+04 1.06202e+05 3.04800e+02 -2.13903e+02 Constr. rmsd 3.22493e-06 DD step 5874999 vol min/aver 0.332 load imb.: force 7.5% pme mesh/force 1.207 Step Time 5875000 11750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27178e+03 2.39403e+04 1.67268e+04 1.90888e+02 2.83237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31063e+04 -2.42697e+03 -1.48913e+05 5.71590e+02 -1.35912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48299e+04 -8.10825e+04 1.06239e+05 3.01864e+02 8.15533e+01 Constr. rmsd 3.18436e-06 DD step 5879999 vol min/aver 0.330 load imb.: force 6.4% pme mesh/force 1.214 Step Time 5880000 11760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51185e+03 2.39371e+04 1.66571e+04 1.87807e+02 2.80777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35287e+04 -2.01573e+03 -1.49224e+05 5.67338e+02 -1.36100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40743e+04 -8.20252e+04 1.06628e+05 2.97704e+02 1.21463e+02 Constr. rmsd 3.13280e-06 DD step 5884999 vol min/aver 0.360 load imb.: force 7.0% pme mesh/force 1.180 Step Time 5885000 11770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50559e+03 2.37940e+04 1.67503e+04 1.73505e+02 2.72609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30845e+04 -2.05223e+03 -1.49354e+05 6.04856e+02 -1.35936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50287e+04 -8.09077e+04 1.06705e+05 3.02958e+02 -7.13423e+02 Constr. rmsd 3.28984e-06 DD step 5889999 vol min/aver 0.346 load imb.: force 7.6% pme mesh/force 1.300 Step Time 5890000 11780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36209e+03 2.38642e+04 1.68283e+04 1.82665e+02 2.78299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32110e+04 -2.23145e+03 -1.49761e+05 5.41185e+02 -1.36642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45444e+04 -8.20980e+04 1.06919e+05 3.00292e+02 -3.60224e+02 Constr. rmsd 2.99470e-06 DD step 5894999 vol min/aver 0.365 load imb.: force 6.6% pme mesh/force 1.239 Step Time 5895000 11790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51700e+03 2.37789e+04 1.67248e+04 1.83038e+02 2.93795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31336e+04 -1.97282e+03 -1.49270e+05 5.77186e+02 -1.35657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51918e+04 -8.04656e+04 1.07200e+05 3.03856e+02 4.29175e+02 Constr. rmsd 3.30347e-06 DD step 5899999 vol min/aver 0.319 load imb.: force 6.7% pme mesh/force 1.216 Step Time 5900000 11800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38710e+03 2.43226e+04 1.68741e+04 1.58127e+02 2.96100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31177e+04 -2.85114e+03 -1.48094e+05 5.75331e+02 -1.34784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53720e+04 -7.94124e+04 1.07299e+05 3.04849e+02 -1.43581e+02 Constr. rmsd 3.17993e-06 DD step 5904999 vol min/aver 0.362 load imb.: force 7.1% pme mesh/force 1.220 Step Time 5905000 11810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19947e+03 2.39148e+04 1.67920e+04 1.78498e+02 2.70852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33402e+04 -2.64725e+03 -1.48617e+05 5.72723e+02 -1.36238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44093e+04 -8.18292e+04 1.07419e+05 2.99549e+02 -3.26218e+02 Constr. rmsd 3.12091e-06 DD step 5909999 vol min/aver 0.354 load imb.: force 5.5% pme mesh/force 1.184 Step Time 5910000 11820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49923e+03 2.38360e+04 1.69712e+04 1.99343e+02 2.92374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34263e+04 -2.71746e+03 -1.48285e+05 6.02614e+02 -1.35396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56702e+04 -7.97263e+04 1.07744e+05 3.06490e+02 2.23390e+02 Constr. rmsd 3.28936e-06 DD step 5914999 vol min/aver 0.360 load imb.: force 10.1% pme mesh/force 1.196 Step Time 5915000 11830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48533e+03 2.37959e+04 1.66455e+04 1.72165e+02 2.77550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33009e+04 -2.06462e+03 -1.49214e+05 6.01997e+02 -1.36103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52671e+04 -8.08356e+04 1.07730e+05 3.04271e+02 2.62852e+02 Constr. rmsd 3.22279e-06 DD step 5919999 vol min/aver 0.338 load imb.: force 4.2% pme mesh/force 1.332 Step Time 5920000 11840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38108e+03 2.40492e+04 1.70778e+04 1.63225e+02 2.87828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34040e+04 -2.00105e+03 -1.48006e+05 6.01956e+02 -1.34260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52403e+04 -7.90198e+04 1.07632e+05 3.04123e+02 1.78895e+02 Constr. rmsd 3.24989e-06 DD step 5924999 vol min/aver 0.346 load imb.: force 11.0% pme mesh/force 1.321 Step Time 5925000 11850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46230e+03 2.39940e+04 1.68626e+04 1.54313e+02 2.90100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33534e+04 -2.43747e+03 -1.48327e+05 6.07785e+02 -1.35135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48156e+04 -8.03199e+04 1.07808e+05 3.01785e+02 1.02886e+02 Constr. rmsd 3.16356e-06 DD step 5929999 vol min/aver 0.394 load imb.: force 7.0% pme mesh/force 1.228 Step Time 5930000 11860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45336e+03 2.39429e+04 1.67197e+04 1.72429e+02 2.72805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33433e+04 -1.62899e+03 -1.49128e+05 5.65941e+02 -1.35518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61030e+04 -7.94145e+04 1.07988e+05 3.08873e+02 -1.14497e+02 Constr. rmsd 3.25849e-06 DD step 5934999 vol min/aver 0.374 load imb.: force 7.0% pme mesh/force 1.247 Step Time 5935000 11870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11593e+03 2.38742e+04 1.68345e+04 1.79047e+02 2.79774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29181e+04 -1.62424e+03 -1.50449e+05 5.91164e+02 -1.36599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47300e+04 -8.18686e+04 1.08319e+05 3.01314e+02 5.71663e+00 Constr. rmsd 3.06261e-06 DD step 5939999 vol min/aver 0.335 load imb.: force 6.4% pme mesh/force 1.211 Step Time 5940000 11880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48559e+03 2.38237e+04 1.68797e+04 1.98748e+02 2.79249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34788e+04 -2.24762e+03 -1.48637e+05 5.34413e+02 -1.35649e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54085e+04 -8.02402e+04 1.08464e+05 3.05050e+02 -4.65024e+02 Constr. rmsd 3.35591e-06 DD step 5944999 vol min/aver 0.437 load imb.: force 7.0% pme mesh/force 1.214 Step Time 5945000 11890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36539e+03 2.41030e+04 1.67647e+04 2.17197e+02 2.73044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32037e+04 -1.91965e+03 -1.48995e+05 5.22082e+02 -1.35416e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50172e+04 -8.03988e+04 1.08461e+05 3.02895e+02 -2.94798e+02 Constr. rmsd 3.14093e-06 DD step 5949999 vol min/aver 0.442 load imb.: force 6.8% pme mesh/force 1.233 Step Time 5950000 11900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42492e+03 2.40252e+04 1.68184e+04 1.93607e+02 2.81539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29965e+04 -1.56527e+03 -1.49390e+05 5.70421e+02 -1.35104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51290e+04 -7.99749e+04 1.08617e+05 3.03511e+02 4.75826e+02 Constr. rmsd 3.14882e-06 DD step 5954999 vol min/aver 0.330 load imb.: force 5.3% pme mesh/force 1.251 Step Time 5955000 11910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39554e+03 2.41926e+04 1.69267e+04 1.56496e+02 2.71986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35636e+04 -2.14358e+03 -1.48743e+05 5.85266e+02 -1.35474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51066e+04 -8.03676e+04 1.08905e+05 3.03387e+02 -1.37143e+02 Constr. rmsd 3.10806e-06 DD step 5959999 vol min/aver 0.368 load imb.: force 7.3% pme mesh/force 1.221 Step Time 5960000 11920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46106e+03 2.38371e+04 1.68266e+04 1.83489e+02 2.81068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32100e+04 -2.35310e+03 -1.48607e+05 5.84300e+02 -1.35466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51322e+04 -8.03343e+04 1.09043e+05 3.03528e+02 -1.87718e+02 Constr. rmsd 3.24053e-06 DD step 5964999 vol min/aver 0.457 load imb.: force 6.7% pme mesh/force 1.222 Step Time 5965000 11930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38669e+03 2.43469e+04 1.68308e+04 1.81543e+02 2.69889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33255e+04 -1.84183e+03 -1.48881e+05 5.65281e+02 -1.35038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48604e+04 -8.01773e+04 1.09059e+05 3.02032e+02 -3.62862e+02 Constr. rmsd 3.35384e-06 DD step 5969999 vol min/aver 0.411 load imb.: force 6.3% pme mesh/force 1.187 Step Time 5970000 11940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34609e+03 2.39928e+04 1.68467e+04 1.57308e+02 2.89727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30376e+04 -1.75328e+03 -1.49405e+05 5.81485e+02 -1.35374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51014e+04 -8.02724e+04 1.09561e+05 3.03359e+02 7.88452e+02 Constr. rmsd 3.32365e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 5974999 vol min/aver 0.441! load imb.: force 7.4% pme mesh/force 1.233 Step Time 5975000 11950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21849e+03 2.36312e+04 1.70050e+04 1.52879e+02 2.74636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31431e+04 -1.31244e+03 -1.50537e+05 5.78723e+02 -1.36659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46113e+04 -8.20482e+04 1.09379e+05 3.00661e+02 -1.84557e+02 Constr. rmsd 3.15012e-06 DD step 5979999 vol min/aver 0.373 load imb.: force 12.7% pme mesh/force 1.214 Step Time 5980000 11960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50120e+03 2.40667e+04 1.68839e+04 1.66993e+02 2.84745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34700e+04 -2.16258e+03 -1.48574e+05 5.81286e+02 -1.35159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51884e+04 -7.99705e+04 1.09673e+05 3.03837e+02 -7.17294e+01 Constr. rmsd 3.19182e-06 DD step 5984999 vol min/aver 0.352 load imb.: force 6.5% pme mesh/force 1.184 Step Time 5985000 11970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36465e+03 2.37511e+04 1.68703e+04 1.78767e+02 2.79250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34321e+04 -1.87595e+03 -1.49355e+05 5.51720e+02 -1.36154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48758e+04 -8.12787e+04 1.09721e+05 3.02117e+02 -2.17934e+02 Constr. rmsd 3.11497e-06 DD step 5989999 vol min/aver 0.398 load imb.: force 10.5% pme mesh/force 1.194 Step Time 5990000 11980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50053e+03 2.36638e+04 1.66050e+04 1.56507e+02 2.78736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33298e+04 -2.20608e+03 -1.48888e+05 5.74988e+02 -1.36135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43514e+04 -8.17838e+04 1.10030e+05 2.99230e+02 -9.56263e+01 Constr. rmsd 3.08831e-06 DD step 5994999 vol min/aver 0.393 load imb.: force 7.3% pme mesh/force 1.252 Step Time 5995000 11990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29349e+03 2.38380e+04 1.67221e+04 1.75516e+02 2.73794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33297e+04 -1.81804e+03 -1.49501e+05 6.29634e+02 -1.36252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53700e+04 -8.08816e+04 1.10030e+05 3.04838e+02 1.18987e+02 Constr. rmsd 3.40634e-06 DD step 5999999 vol min/aver 0.410 load imb.: force 5.9% pme mesh/force 1.253 Step Time 6000000 12000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35653e+03 2.35189e+04 1.66801e+04 1.84983e+02 2.81166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33353e+04 -2.19059e+03 -1.48500e+05 5.96970e+02 -1.35876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43943e+04 -8.14821e+04 1.10397e+05 2.99466e+02 7.13520e+01 Constr. rmsd 3.11989e-06 DD step 6004999 vol min/aver 0.378 load imb.: force 5.2% pme mesh/force 1.243 Step Time 6005000 12010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44765e+03 2.42160e+04 1.69896e+04 1.59161e+02 2.76950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33033e+04 -2.35788e+03 -1.48649e+05 5.71321e+02 -1.35157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48634e+04 -8.02940e+04 1.10569e+05 3.02049e+02 -3.47600e+02 Constr. rmsd 3.06273e-06 DD step 6009999 vol min/aver 0.404 load imb.: force 7.2% pme mesh/force 1.217 Step Time 6010000 12020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37971e+03 2.37467e+04 1.69417e+04 1.86343e+02 2.78569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33543e+04 -2.78253e+03 -1.48896e+05 5.49616e+02 -1.36443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51881e+04 -8.12547e+04 1.10769e+05 3.03836e+02 -2.66098e+02 Constr. rmsd 3.19552e-06 DD step 6014999 vol min/aver 0.355 load imb.: force 4.3% pme mesh/force 1.217 Step Time 6015000 12030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18144e+03 2.43312e+04 1.68269e+04 1.39191e+02 2.86118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34999e+04 -2.42242e+03 -1.48104e+05 5.96358e+02 -1.35090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43385e+04 -8.07515e+04 1.10788e+05 2.99159e+02 2.53591e+02 Constr. rmsd 3.25640e-06 DD step 6019999 vol min/aver 0.354 load imb.: force 6.1% pme mesh/force 1.233 Step Time 6020000 12040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38171e+03 2.37692e+04 1.67490e+04 1.77082e+02 2.89538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32096e+04 -3.00582e+03 -1.47858e+05 5.74591e+02 -1.35527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55330e+04 -7.99938e+04 1.10898e+05 3.05735e+02 1.16118e+02 Constr. rmsd 3.17303e-06 DD step 6024999 vol min/aver 0.331 load imb.: force 7.0% pme mesh/force 1.200 Step Time 6025000 12050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29236e+03 2.45759e+04 1.69969e+04 1.41831e+02 2.76696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32227e+04 -2.56589e+03 -1.48295e+05 5.42794e+02 -1.34766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56276e+04 -7.91389e+04 1.11130e+05 3.06255e+02 7.70125e+01 Constr. rmsd 3.24742e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6029999 vol min/aver 0.363! load imb.: force 6.7% pme mesh/force 1.304 Step Time 6030000 12060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24684e+03 2.39132e+04 1.70069e+04 1.77882e+02 2.79574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35647e+04 -1.83184e+03 -1.48785e+05 5.73193e+02 -1.35468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39193e+04 -8.15482e+04 1.11070e+05 2.96851e+02 8.69868e+01 Constr. rmsd 3.10797e-06 DD step 6034999 vol min/aver 0.364 load imb.: force 5.5% pme mesh/force 1.228 Step Time 6035000 12070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36439e+03 2.40225e+04 1.68730e+04 1.72566e+02 2.80132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31001e+04 -2.14571e+03 -1.48723e+05 6.13396e+02 -1.35121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56678e+04 -7.94537e+04 1.11256e+05 3.06477e+02 -4.04822e+02 Constr. rmsd 3.28553e-06 DD step 6039999 vol min/aver 0.345 load imb.: force 5.5% pme mesh/force 1.240 Step Time 6040000 12080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42471e+03 2.42810e+04 1.66765e+04 1.59702e+02 2.74161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33692e+04 -2.92652e+03 -1.48084e+05 6.01264e+02 -1.35495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52572e+04 -8.02377e+04 1.11582e+05 3.04216e+02 -2.28486e+02 Constr. rmsd 3.22749e-06 DD step 6044999 vol min/aver 0.356 load imb.: force 6.5% pme mesh/force 1.234 Step Time 6045000 12090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37285e+03 2.39299e+04 1.68978e+04 1.41171e+02 2.84387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34755e+04 -1.70212e+03 -1.48894e+05 5.53457e+02 -1.35332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48769e+04 -8.04553e+04 1.11669e+05 3.02123e+02 2.07166e+02 Constr. rmsd 3.12144e-06 DD step 6049999 vol min/aver 0.354 load imb.: force 6.5% pme mesh/force 1.225 Step Time 6050000 12100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24613e+03 2.41444e+04 1.68839e+04 1.83818e+02 2.84282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33392e+04 -2.12790e+03 -1.48531e+05 5.60078e+02 -1.35137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59601e+04 -7.91766e+04 1.11837e+05 3.08086e+02 4.22195e+02 Constr. rmsd 3.24926e-06 DD step 6054999 vol min/aver 0.370 load imb.: force 7.3% pme mesh/force 1.254 Step Time 6055000 12110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51095e+03 2.40152e+04 1.68874e+04 1.51389e+02 2.76144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35144e+04 -2.66968e+03 -1.48508e+05 5.37287e+02 -1.35828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44368e+04 -8.13916e+04 1.12056e+05 2.99700e+02 -4.01721e+02 Constr. rmsd 3.04272e-06 DD step 6059999 vol min/aver 0.348 load imb.: force 7.2% pme mesh/force 1.302 Step Time 6060000 12120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33037e+03 2.36642e+04 1.70431e+04 1.81560e+02 2.75262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32903e+04 -1.99949e+03 -1.48947e+05 5.75044e+02 -1.35690e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49771e+04 -8.07126e+04 1.11828e+05 3.02674e+02 -1.60766e+02 Constr. rmsd 3.14099e-06 DD step 6064999 vol min/aver 0.348 load imb.: force 8.4% pme mesh/force 1.256 Step Time 6065000 12130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36531e+03 2.37259e+04 1.66762e+04 1.84287e+02 2.76993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29385e+04 -2.49221e+03 -1.49010e+05 5.80131e+02 -1.36139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53039e+04 -8.08348e+04 1.11940e+05 3.04474e+02 -5.50080e+02 Constr. rmsd 3.13234e-06 DD step 6069999 vol min/aver 0.344 load imb.: force 6.4% pme mesh/force 1.218 Step Time 6070000 12140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37071e+03 2.36456e+04 1.68285e+04 1.96622e+02 2.85364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33840e+04 -2.03965e+03 -1.48989e+05 5.46132e+02 -1.35972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50002e+04 -8.09713e+04 1.12246e+05 3.02802e+02 2.39805e+02 Constr. rmsd 3.07513e-06 DD step 6074999 vol min/aver 0.354 load imb.: force 6.1% pme mesh/force 1.200 Step Time 6075000 12150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20457e+03 2.44997e+04 1.69940e+04 1.58598e+02 2.83139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31556e+04 -1.85735e+03 -1.49275e+05 5.79480e+02 -1.35020e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46101e+04 -8.04103e+04 1.12519e+05 3.00654e+02 8.33592e+01 Constr. rmsd 3.39776e-06 DD step 6079999 vol min/aver 0.347 load imb.: force 5.1% pme mesh/force 1.184 Step Time 6080000 12160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44376e+03 2.37023e+04 1.68943e+04 1.70558e+02 2.80037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35712e+04 -2.03144e+03 -1.48972e+05 5.85584e+02 -1.35978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51547e+04 -8.08230e+04 1.12653e+05 3.03652e+02 -4.83434e+01 Constr. rmsd 3.10067e-06 DD step 6084999 vol min/aver 0.342 load imb.: force 6.6% pme mesh/force 1.196 Step Time 6085000 12170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32753e+03 2.38686e+04 1.66691e+04 1.69249e+02 2.87517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30480e+04 -1.99727e+03 -1.49466e+05 5.49767e+02 -1.36052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51538e+04 -8.08985e+04 1.12918e+05 3.03647e+02 1.04279e+02 Constr. rmsd 3.16203e-06 DD step 6089999 vol min/aver 0.305 load imb.: force 12.9% pme mesh/force 1.453 Step Time 6090000 12180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30931e+03 2.39382e+04 1.66388e+04 1.52944e+02 2.68617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34095e+04 -2.45829e+03 -1.49032e+05 5.84866e+02 -1.36589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45081e+04 -8.20811e+04 1.12847e+05 3.00092e+02 -4.65748e+02 Constr. rmsd 3.17113e-06 DD step 6094999 vol min/aver 0.372 load imb.: force 4.8% pme mesh/force 1.230 Step Time 6095000 12190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31366e+03 2.41950e+04 1.68955e+04 1.56050e+02 2.76862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33308e+04 -1.81162e+03 -1.49501e+05 5.79249e+02 -1.35735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50256e+04 -8.07094e+04 1.13365e+05 3.02942e+02 2.79483e+02 Constr. rmsd 3.21904e-06 DD step 6099999 vol min/aver 0.381 load imb.: force 8.5% pme mesh/force 1.244 Step Time 6100000 12200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64871e+03 2.43009e+04 1.66607e+04 1.66649e+02 2.72005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32271e+04 -2.62102e+03 -1.47999e+05 6.02293e+02 -1.34747e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48098e+04 -7.99375e+04 1.13270e+05 3.01753e+02 -4.79565e+02 Constr. rmsd 3.03372e-06 DD step 6104999 vol min/aver 0.331 load imb.: force 7.0% pme mesh/force 1.184 Step Time 6105000 12210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30373e+03 2.42476e+04 1.67983e+04 1.45031e+02 2.79820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30711e+04 -2.57548e+03 -1.48258e+05 5.70511e+02 -1.35041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54331e+04 -7.96076e+04 1.13569e+05 3.05185e+02 -3.80857e+02 Constr. rmsd 3.27664e-06 DD step 6109999 vol min/aver 0.359 load imb.: force 5.5% pme mesh/force 1.212 Step Time 6110000 12220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34189e+03 2.41459e+04 1.69995e+04 1.79883e+02 2.79294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29488e+04 -2.25343e+03 -1.48203e+05 5.88593e+02 -1.34357e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64143e+04 -7.79425e+04 1.13654e+05 3.10587e+02 -1.75082e+02 Constr. rmsd 3.23058e-06 DD step 6114999 vol min/aver 0.358 load imb.: force 6.8% pme mesh/force 1.190 Step Time 6115000 12230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25016e+03 2.37843e+04 1.66664e+04 1.64530e+02 2.93568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26126e+04 -2.84323e+03 -1.48594e+05 5.62164e+02 -1.35686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53543e+04 -8.03321e+04 1.13977e+05 3.04751e+02 1.76034e+02 Constr. rmsd 3.20643e-06 DD step 6119999 vol min/aver 0.331 load imb.: force 10.1% pme mesh/force 1.179 Step Time 6120000 12240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40042e+03 2.38200e+04 1.67273e+04 1.98770e+02 2.81666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26880e+04 -2.22578e+03 -1.49550e+05 5.98617e+02 -1.35903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41879e+04 -8.17146e+04 1.14024e+05 2.98330e+02 -2.20999e+02 Constr. rmsd 3.11185e-06 DD step 6124999 vol min/aver 0.333 load imb.: force 7.5% pme mesh/force 1.194 Step Time 6125000 12250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48306e+03 2.41220e+04 1.69061e+04 2.31393e+02 2.82827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28512e+04 -3.21484e+03 -1.48607e+05 5.73064e+02 -1.35529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47561e+04 -8.07729e+04 1.14339e+05 3.01458e+02 -5.80781e+02 Constr. rmsd 3.18655e-06 DD step 6129999 vol min/aver 0.358 load imb.: force 7.4% pme mesh/force 1.227 Step Time 6130000 12260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23477e+03 2.38714e+04 1.68186e+04 1.45227e+02 2.81123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29874e+04 -1.86473e+03 -1.49917e+05 5.49861e+02 -1.36338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50085e+04 -8.13294e+04 1.14383e+05 3.02847e+02 3.96150e+02 Constr. rmsd 3.18347e-06 DD step 6134999 vol min/aver 0.399 load imb.: force 5.5% pme mesh/force 1.243 Step Time 6135000 12270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31528e+03 2.42234e+04 1.65766e+04 2.17368e+02 2.67309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29987e+04 -2.43036e+03 -1.49701e+05 5.44366e+02 -1.36580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37197e+04 -8.28603e+04 1.14480e+05 2.95752e+02 -5.35334e+02 Constr. rmsd 3.08542e-06 DD step 6139999 vol min/aver 0.349 load imb.: force 7.1% pme mesh/force 1.198 Step Time 6140000 12280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22352e+03 2.40230e+04 1.68286e+04 2.05277e+02 2.92676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29448e+04 -2.06960e+03 -1.49007e+05 5.57388e+02 -1.35257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54643e+04 -7.97925e+04 1.14678e+05 3.05357e+02 1.10254e+02 Constr. rmsd 3.32154e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6144999 vol min/aver 0.333! load imb.: force 5.9% pme mesh/force 1.213 Step Time 6145000 12290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24138e+03 2.38349e+04 1.67711e+04 1.54632e+02 2.76995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30361e+04 -1.81113e+03 -1.49526e+05 6.01786e+02 -1.36000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46191e+04 -8.13808e+04 1.14857e+05 3.00703e+02 -2.07197e+01 Constr. rmsd 3.17375e-06 DD step 6149999 vol min/aver 0.332 load imb.: force 9.6% pme mesh/force 1.214 Step Time 6150000 12300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22904e+03 2.38122e+04 1.69884e+04 1.58004e+02 2.79520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33100e+04 -2.14106e+03 -1.48849e+05 5.79766e+02 -1.35738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47719e+04 -8.09656e+04 1.14853e+05 3.01545e+02 4.95615e+01 Constr. rmsd 3.15576e-06 DD step 6154999 vol min/aver 0.370 load imb.: force 8.7% pme mesh/force 1.231 Step Time 6155000 12310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43208e+03 2.37068e+04 1.68747e+04 1.84553e+02 2.88384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34207e+04 -2.93078e+03 -1.47607e+05 5.60304e+02 -1.35316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53358e+04 -7.99799e+04 1.14952e+05 3.04649e+02 -2.39503e+02 Constr. rmsd 3.20008e-06 DD step 6159999 vol min/aver 0.382 load imb.: force 5.1% pme mesh/force 1.225 Step Time 6160000 12320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43324e+03 2.40996e+04 1.67688e+04 1.68307e+02 2.76875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31328e+04 -1.98929e+03 -1.48803e+05 5.51959e+02 -1.35135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54280e+04 -7.97069e+04 1.15319e+05 3.05157e+02 -1.03850e+02 Constr. rmsd 3.23396e-06 DD step 6164999 vol min/aver 0.367 load imb.: force 8.4% pme mesh/force 1.151 Step Time 6165000 12330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38611e+03 2.36244e+04 1.66300e+04 2.00227e+02 2.81675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31393e+04 -1.80959e+03 -1.49555e+05 5.80865e+02 -1.36266e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50366e+04 -8.12292e+04 1.15059e+05 3.03002e+02 3.45589e+01 Constr. rmsd 3.31492e-06 DD step 6169999 vol min/aver 0.366 load imb.: force 10.4% pme mesh/force 1.230 Step Time 6170000 12340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32748e+03 2.39191e+04 1.67621e+04 2.09768e+02 2.79682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32671e+04 -1.21541e+03 -1.50205e+05 5.82493e+02 -1.36090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55402e+04 -8.05501e+04 1.15560e+05 3.05774e+02 1.87091e+02 Constr. rmsd 3.29645e-06 DD step 6174999 vol min/aver 0.372 load imb.: force 8.2% pme mesh/force 1.229 Step Time 6175000 12350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33341e+03 2.36820e+04 1.67521e+04 1.60901e+02 2.77125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36509e+04 -1.95098e+03 -1.48788e+05 5.89628e+02 -1.36100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54404e+04 -8.06597e+04 1.15507e+05 3.05225e+02 2.34081e+02 Constr. rmsd 3.17710e-06 DD step 6179999 vol min/aver 0.366 load imb.: force 11.4% pme mesh/force 1.177 Step Time 6180000 12360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47346e+03 2.41276e+04 1.70118e+04 1.55310e+02 2.74667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33642e+04 -2.08347e+03 -1.48260e+05 5.69445e+02 -1.34624e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58791e+04 -7.87445e+04 1.15703e+05 3.07640e+02 -1.17279e+02 Constr. rmsd 3.16414e-06 DD step 6184999 vol min/aver 0.341 load imb.: force 7.5% pme mesh/force 1.268 Step Time 6185000 12370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41503e+03 2.42088e+04 1.66381e+04 1.42849e+02 2.64707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34643e+04 -2.31220e+03 -1.48993e+05 5.43964e+02 -1.36174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49153e+04 -8.12589e+04 1.15904e+05 3.02334e+02 -4.48689e+02 Constr. rmsd 3.20810e-06 DD step 6189999 vol min/aver 0.350 load imb.: force 7.6% pme mesh/force 1.403 Step Time 6190000 12380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46328e+03 2.40036e+04 1.69458e+04 1.41866e+02 2.76750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32462e+04 -1.70729e+03 -1.49322e+05 5.60203e+02 -1.35393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45616e+04 -8.08312e+04 1.16174e+05 3.00387e+02 -2.27154e+02 Constr. rmsd 3.19754e-06 DD step 6194999 vol min/aver 0.382 load imb.: force 14.5% pme mesh/force 1.247 Step Time 6195000 12390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38341e+03 2.38695e+04 1.67963e+04 2.16519e+02 2.74671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32880e+04 -2.38134e+03 -1.47977e+05 5.87384e+02 -1.35047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53976e+04 -7.96492e+04 1.16436e+05 3.04989e+02 -6.10896e+01 Constr. rmsd 3.24198e-06 DD step 6199999 vol min/aver 0.334 load imb.: force 5.7% pme mesh/force 1.251 Step Time 6200000 12400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39231e+03 2.38088e+04 1.67954e+04 1.64312e+02 2.81726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33049e+04 -1.91550e+03 -1.49015e+05 5.55692e+02 -1.35701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50344e+04 -8.06668e+04 1.16287e+05 3.02990e+02 2.50216e+02 Constr. rmsd 3.31020e-06 DD step 6204999 vol min/aver 0.356 load imb.: force 6.6% pme mesh/force 1.239 Step Time 6205000 12410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33994e+03 2.41663e+04 1.68270e+04 1.76702e+02 2.80424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33732e+04 -2.14157e+03 -1.48427e+05 5.83930e+02 -1.35044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50797e+04 -7.99641e+04 1.16612e+05 3.03239e+02 2.83591e+01 Constr. rmsd 3.18030e-06 DD step 6209999 vol min/aver 0.350 load imb.: force 7.6% pme mesh/force 1.222 Step Time 6210000 12420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22656e+03 2.39579e+04 1.66895e+04 1.94512e+02 2.82702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32262e+04 -2.37299e+03 -1.49026e+05 6.41932e+02 -1.36088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45858e+04 -8.15022e+04 1.16622e+05 3.00520e+02 -8.83562e+01 Constr. rmsd 3.38923e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6214999 vol min/aver 0.319! load imb.: force 7.4% pme mesh/force 1.208 Step Time 6215000 12430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41030e+03 2.36808e+04 1.65706e+04 1.60816e+02 2.81149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31937e+04 -2.32994e+03 -1.48870e+05 5.68373e+02 -1.36191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54241e+04 -8.07668e+04 1.16805e+05 3.05135e+02 -1.30907e+02 Constr. rmsd 3.26764e-06 DD step 6219999 vol min/aver 0.345 load imb.: force 6.3% pme mesh/force 1.209 Step Time 6220000 12440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39398e+03 2.39859e+04 1.68065e+04 1.51628e+02 2.79418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33312e+04 -2.32104e+03 -1.49070e+05 5.71536e+02 -1.36019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45104e+04 -8.15085e+04 1.17110e+05 3.00105e+02 -2.67379e+02 Constr. rmsd 3.08198e-06 DD step 6224999 vol min/aver 0.345 load imb.: force 6.2% pme mesh/force 1.209 Step Time 6225000 12450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45119e+03 2.41805e+04 1.68483e+04 1.57553e+02 2.75833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33642e+04 -2.50683e+03 -1.48774e+05 5.88928e+02 -1.35660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44566e+04 -8.12031e+04 1.17256e+05 2.99809e+02 -4.81749e+02 Constr. rmsd 3.12546e-06 DD step 6229999 vol min/aver 0.329 load imb.: force 7.2% pme mesh/force 1.328 Step Time 6230000 12460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44755e+03 2.42550e+04 1.67022e+04 1.80096e+02 2.86049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31657e+04 -2.98218e+03 -1.48724e+05 5.70490e+02 -1.35856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51047e+04 -8.07518e+04 1.17432e+05 3.03377e+02 -2.30319e+02 Constr. rmsd 3.15559e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6234999 vol min/aver 0.296! load imb.: force 6.6% pme mesh/force 1.286 Step Time 6235000 12470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46477e+03 2.36822e+04 1.68311e+04 2.14781e+02 2.88771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34400e+04 -2.16684e+03 -1.48373e+05 5.66098e+02 -1.35334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53131e+04 -8.00204e+04 1.17252e+05 3.04524e+02 -1.97529e+02 Constr. rmsd 3.19486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6239999 vol min/aver 0.294! load imb.: force 7.6% pme mesh/force 1.245 Step Time 6240000 12480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41006e+03 2.36753e+04 1.68497e+04 1.64043e+02 2.77361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32074e+04 -1.48721e+03 -1.49492e+05 6.09078e+02 -1.35704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45429e+04 -8.11615e+04 1.17503e+05 3.00284e+02 1.58805e+02 Constr. rmsd 3.08787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6244999 vol min/aver 0.301! load imb.: force 5.9% pme mesh/force 1.273 Step Time 6245000 12490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57023e+03 2.38763e+04 1.68906e+04 1.63953e+02 2.79954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29904e+04 -1.95604e+03 -1.49787e+05 5.59254e+02 -1.35874e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51540e+04 -8.07199e+04 1.18011e+05 3.03649e+02 -1.51635e+02 Constr. rmsd 3.19232e-06 DD step 6249999 vol min/aver 0.328 load imb.: force 7.0% pme mesh/force 1.269 Step Time 6250000 12500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17994e+03 2.39985e+04 1.69972e+04 1.71781e+02 2.75961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32378e+04 -2.52319e+03 -1.48421e+05 5.93511e+02 -1.35481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50605e+04 -8.04205e+04 1.17986e+05 3.03134e+02 4.16074e+02 Constr. rmsd 3.31057e-06 DD step 6254999 vol min/aver 0.299 load imb.: force 7.3% pme mesh/force 1.236 Step Time 6255000 12510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45967e+03 2.40616e+04 1.68028e+04 1.77208e+02 2.81314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34564e+04 -1.89712e+03 -1.49098e+05 5.91611e+02 -1.35546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50461e+04 -8.04998e+04 1.17828e+05 3.03054e+02 -3.78224e+02 Constr. rmsd 3.22876e-06 DD step 6259999 vol min/aver 0.389 load imb.: force 7.9% pme mesh/force 1.212 Step Time 6260000 12520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34392e+03 2.37927e+04 1.67554e+04 1.78654e+02 2.82971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29509e+04 -2.52375e+03 -1.48173e+05 5.67619e+02 -1.35179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61106e+04 -7.90688e+04 1.18122e+05 3.08915e+02 -1.55850e+02 Constr. rmsd 3.45330e-06 DD step 6264999 vol min/aver 0.308 load imb.: force 6.0% pme mesh/force 1.250 Step Time 6265000 12530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49315e+03 2.43497e+04 1.68466e+04 1.44839e+02 2.88647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29922e+04 -2.57991e+03 -1.47392e+05 6.13800e+02 -1.33629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52347e+04 -7.83944e+04 1.18272e+05 3.04092e+02 8.13563e+01 Constr. rmsd 3.21924e-06 DD step 6269999 vol min/aver 0.344 load imb.: force 8.1% pme mesh/force 1.257 Step Time 6270000 12540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38298e+03 2.37587e+04 1.68075e+04 1.71170e+02 2.83092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31134e+04 -1.95981e+03 -1.49522e+05 5.63090e+02 -1.36081e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39015e+04 -8.21795e+04 1.18566e+05 2.96753e+02 -4.25610e+01 Constr. rmsd 3.02245e-06 DD step 6274999 vol min/aver 0.328 load imb.: force 9.2% pme mesh/force 1.206 Step Time 6275000 12550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30060e+03 2.37475e+04 1.67393e+04 1.88795e+02 2.81612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.28848e+04 -1.91483e+03 -1.48980e+05 5.88958e+02 -1.35399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50556e+04 -8.03431e+04 1.18600e+05 3.03106e+02 -2.93250e+02 Constr. rmsd 3.36053e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6279999 vol min/aver 0.311! load imb.: force 6.7% pme mesh/force 1.219 Step Time 6280000 12560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27985e+03 2.41528e+04 1.67827e+04 1.61438e+02 2.85960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31926e+04 -2.15162e+03 -1.49458e+05 5.49908e+02 -1.36016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52951e+04 -8.07210e+04 1.18949e+05 3.04425e+02 5.22466e+01 Constr. rmsd 3.25463e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6284999 vol min/aver 0.288! load imb.: force 6.1% pme mesh/force 1.200 Step Time 6285000 12570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39884e+03 2.42649e+04 1.67817e+04 1.59808e+02 2.75677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29888e+04 -2.60334e+03 -1.48619e+05 5.28927e+02 -1.35320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55297e+04 -7.97903e+04 1.19085e+05 3.05717e+02 1.34280e+02 Constr. rmsd 3.19462e-06 DD step 6289999 vol min/aver 0.291 load imb.: force 6.5% pme mesh/force 1.240 Step Time 6290000 12580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28381e+03 2.38137e+04 1.68920e+04 1.73977e+02 2.86479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32442e+04 -2.29405e+03 -1.49158e+05 5.56181e+02 -1.36112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43690e+04 -8.17432e+04 1.19317e+05 2.99326e+02 4.16814e+02 Constr. rmsd 3.07716e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6294999 vol min/aver 0.284! load imb.: force 10.1% pme mesh/force 1.274 Step Time 6295000 12590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55617e+03 2.36909e+04 1.67821e+04 1.91291e+02 2.74523e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31365e+04 -2.06993e+03 -1.47904e+05 5.69419e+02 -1.34575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49242e+04 -7.96507e+04 1.19197e+05 3.02383e+02 -1.62203e+02 Constr. rmsd 3.20867e-06 DD step 6299999 vol min/aver 0.288 load imb.: force 22.3% pme mesh/force 1.173 Step Time 6300000 12600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23232e+03 2.40562e+04 1.69161e+04 1.66366e+02 2.82812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34802e+04 -2.26903e+03 -1.49190e+05 5.54665e+02 -1.36186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45397e+04 -8.16459e+04 1.19562e+05 3.00266e+02 -2.23545e+02 Constr. rmsd 3.14036e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6304999 vol min/aver 0.297! load imb.: force 6.2% pme mesh/force 1.211 Step Time 6305000 12610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39803e+03 2.39027e+04 1.67641e+04 1.83771e+02 2.89649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33602e+04 -1.81187e+03 -1.49651e+05 5.35835e+02 -1.36142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53801e+04 -8.07619e+04 1.19788e+05 3.04893e+02 1.90925e+02 Constr. rmsd 3.21105e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6309999 vol min/aver 0.284! load imb.: force 8.9% pme mesh/force 1.200 Step Time 6310000 12620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37220e+03 2.39329e+04 1.67133e+04 1.60180e+02 2.82358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33258e+04 -2.00092e+03 -1.49447e+05 5.42030e+02 -1.36230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48156e+04 -8.14143e+04 1.20051e+05 3.01785e+02 2.15008e+02 Constr. rmsd 3.12404e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6314999 vol min/aver 0.295! load imb.: force 8.1% pme mesh/force 1.216 Step Time 6315000 12630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41486e+03 2.36242e+04 1.68539e+04 1.63465e+02 2.90090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32983e+04 -2.45648e+03 -1.49347e+05 5.99868e+02 -1.36545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44251e+04 -8.21199e+04 1.20162e+05 2.99635e+02 5.05353e+01 Constr. rmsd 3.16507e-06 DD step 6319999 vol min/aver 0.289 load imb.: force 6.9% pme mesh/force 1.482 Step Time 6320000 12640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14562e+03 2.37636e+04 1.69330e+04 1.64850e+02 2.80185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33382e+04 -1.98404e+03 -1.49254e+05 5.74110e+02 -1.36193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44530e+04 -8.17398e+04 1.20205e+05 2.99789e+02 1.85935e+02 Constr. rmsd 3.21327e-06 DD step 6324999 vol min/aver 0.345 load imb.: force 12.6% pme mesh/force 1.226 Step Time 6325000 12650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40328e+03 2.36230e+04 1.67085e+04 1.50999e+02 2.92618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31536e+04 -2.32789e+03 -1.48905e+05 5.72058e+02 -1.36002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55911e+04 -8.04112e+04 1.20129e+05 3.06055e+02 -1.88904e+02 Constr. rmsd 3.31800e-06 DD step 6329999 vol min/aver 0.300 load imb.: force 6.8% pme mesh/force 1.241 Step Time 6330000 12660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30178e+03 2.37734e+04 1.67785e+04 1.78891e+02 2.85048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32503e+04 -2.39499e+03 -1.48579e+05 5.72441e+02 -1.35769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46084e+04 -8.11602e+04 1.20381e+05 3.00645e+02 1.08307e+02 Constr. rmsd 3.14098e-06 DD step 6334999 vol min/aver 0.322 load imb.: force 6.3% pme mesh/force 1.236 Step Time 6335000 12670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38641e+03 2.39343e+04 1.69768e+04 1.92338e+02 2.89789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34047e+04 -1.71764e+03 -1.49551e+05 5.92802e+02 -1.35693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48706e+04 -8.08220e+04 1.20673e+05 3.02088e+02 3.30618e+02 Constr. rmsd 3.38573e-06 DD step 6339999 vol min/aver 0.313 load imb.: force 5.8% pme mesh/force 1.267 Step Time 6340000 12680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54650e+03 2.37356e+04 1.67181e+04 1.74170e+02 2.85003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33109e+04 -2.47112e+03 -1.49053e+05 5.82383e+02 -1.36228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56196e+04 -8.06081e+04 1.21032e+05 3.06212e+02 2.57601e+02 Constr. rmsd 3.24452e-06 DD step 6344999 vol min/aver 0.317 load imb.: force 6.8% pme mesh/force 1.269 Step Time 6345000 12690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37345e+03 2.41400e+04 1.67337e+04 1.73969e+02 2.80049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33816e+04 -1.74034e+03 -1.49454e+05 5.65080e+02 -1.35790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44631e+04 -8.13265e+04 1.20978e+05 2.99844e+02 1.15221e+02 Constr. rmsd 3.16724e-06 DD step 6349999 vol min/aver 0.320 load imb.: force 5.4% pme mesh/force 1.242 Step Time 6350000 12700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48299e+03 2.40462e+04 1.66165e+04 1.73623e+02 2.85566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32780e+04 -2.04747e+03 -1.49042e+05 5.82599e+02 -1.35610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48507e+04 -8.07595e+04 1.21240e+05 3.01978e+02 3.30696e+02 Constr. rmsd 3.21323e-06 DD step 6354999 vol min/aver 0.360 load imb.: force 7.4% pme mesh/force 1.315 Step Time 6355000 12710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40786e+03 2.39082e+04 1.67643e+04 1.45125e+02 2.73001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35630e+04 -2.03577e+03 -1.48601e+05 6.07745e+02 -1.35636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48315e+04 -8.08049e+04 1.21284e+05 3.01873e+02 -1.55833e+02 Constr. rmsd 3.07584e-06 DD step 6359999 vol min/aver 0.353 load imb.: force 5.5% pme mesh/force 1.246 Step Time 6360000 12720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42543e+03 2.39537e+04 1.69102e+04 1.79230e+02 2.82172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37488e+04 -2.34088e+03 -1.48688e+05 5.85965e+02 -1.35901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55075e+04 -8.03938e+04 1.21544e+05 3.05594e+02 3.60501e+02 Constr. rmsd 3.13579e-06 DD step 6364999 vol min/aver 0.391 load imb.: force 8.1% pme mesh/force 1.305 Step Time 6365000 12730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39678e+03 2.36557e+04 1.69008e+04 1.63579e+02 2.75149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34512e+04 -1.68846e+03 -1.49543e+05 5.82762e+02 -1.36231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53483e+04 -8.08831e+04 1.21520e+05 3.04718e+02 -1.09789e+01 Constr. rmsd 3.26552e-06 Writing checkpoint, step 6369700 at Tue Mar 7 21:42:19 2023 DD step 6369999 vol min/aver 0.317 load imb.: force 7.3% pme mesh/force 1.249 Step Time 6370000 12740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21519e+03 2.39821e+04 1.68502e+04 1.68681e+02 2.88216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32541e+04 -1.93331e+03 -1.49287e+05 5.98665e+02 -1.35778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54004e+04 -8.03775e+04 1.21730e+05 3.05005e+02 3.67947e+02 Constr. rmsd 3.24813e-06 DD step 6374999 vol min/aver 0.416 load imb.: force 5.6% pme mesh/force 1.201 Step Time 6375000 12750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42554e+03 2.37936e+04 1.68325e+04 1.46783e+02 2.78585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34761e+04 -2.41566e+03 -1.48470e+05 5.73869e+02 -1.35803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53625e+04 -8.04409e+04 1.22041e+05 3.04796e+02 3.59386e+02 Constr. rmsd 3.17560e-06 DD step 6379999 vol min/aver 0.337 load imb.: force 6.8% pme mesh/force 1.221 Step Time 6380000 12760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42313e+03 2.40508e+04 1.68476e+04 2.03740e+02 2.83269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33731e+04 -2.36774e+03 -1.49301e+05 5.56062e+02 -1.36128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44740e+04 -8.16536e+04 1.22316e+05 2.99904e+02 1.52114e+02 Constr. rmsd 3.23277e-06 DD step 6384999 vol min/aver 0.339 load imb.: force 5.8% pme mesh/force 1.187 Step Time 6385000 12770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42871e+03 2.38800e+04 1.67540e+04 1.51415e+02 2.68389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37417e+04 -2.74954e+03 -1.48311e+05 5.62188e+02 -1.36342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50422e+04 -8.13000e+04 1.22364e+05 3.03033e+02 -4.92210e+02 Constr. rmsd 3.20308e-06 DD step 6389999 vol min/aver 0.421 load imb.: force 5.6% pme mesh/force 1.225 Step Time 6390000 12780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33943e+03 2.43311e+04 1.66467e+04 1.89470e+02 2.87169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32588e+04 -3.08531e+03 -1.48400e+05 5.88447e+02 -1.35777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41535e+04 -8.16239e+04 1.22652e+05 2.98140e+02 -3.03489e+02 Constr. rmsd 3.07660e-06 DD step 6394999 vol min/aver 0.414 load imb.: force 5.6% pme mesh/force 1.241 Step Time 6395000 12790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44715e+03 2.38332e+04 1.68646e+04 1.61967e+02 2.81492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36457e+04 -2.41487e+03 -1.48400e+05 5.76785e+02 -1.35762e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56302e+04 -8.01322e+04 1.22848e+05 3.06270e+02 5.85695e+02 Constr. rmsd 3.26625e-06 DD step 6399999 vol min/aver 0.398 load imb.: force 7.0% pme mesh/force 1.209 Step Time 6400000 12800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46513e+03 2.42418e+04 1.69596e+04 1.40564e+02 2.70690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34942e+04 -2.38232e+03 -1.48770e+05 5.74828e+02 -1.35557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48049e+04 -8.07525e+04 1.22747e+05 3.01727e+02 -3.74148e+02 Constr. rmsd 3.26090e-06 DD step 6404999 vol min/aver 0.373 load imb.: force 6.2% pme mesh/force 1.162 Step Time 6405000 12810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27252e+03 2.37335e+04 1.70079e+04 1.30921e+02 2.84505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37035e+04 -2.01739e+03 -1.48143e+05 5.75408e+02 -1.35299e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51972e+04 -8.01017e+04 1.22647e+05 3.03886e+02 -8.68167e+01 Constr. rmsd 3.19857e-06 DD step 6409999 vol min/aver 0.376 load imb.: force 8.2% pme mesh/force 1.197 Step Time 6410000 12820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48984e+03 2.39036e+04 1.67339e+04 1.59631e+02 2.74543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35605e+04 -1.54861e+03 -1.49320e+05 5.70580e+02 -1.35826e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41620e+04 -8.16638e+04 1.22977e+05 2.98187e+02 5.03016e+01 Constr. rmsd 3.12715e-06 DD step 6414999 vol min/aver 0.368 load imb.: force 8.2% pme mesh/force 1.211 Step Time 6415000 12830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46933e+03 2.38891e+04 1.69383e+04 1.51021e+02 2.90786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34229e+04 -1.75388e+03 -1.49260e+05 5.94992e+02 -1.35486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49134e+04 -8.05728e+04 1.22906e+05 3.02324e+02 1.67264e+02 Constr. rmsd 3.12648e-06 DD step 6419999 vol min/aver 0.378 load imb.: force 9.5% pme mesh/force 1.208 Step Time 6420000 12840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37629e+03 2.36724e+04 1.69536e+04 1.70055e+02 2.77558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33890e+04 -2.55758e+03 -1.48289e+05 5.80991e+02 -1.35707e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50188e+04 -8.06878e+04 1.23333e+05 3.02904e+02 -2.09834e+02 Constr. rmsd 3.23292e-06 DD step 6424999 vol min/aver 0.354 load imb.: force 6.2% pme mesh/force 1.312 Step Time 6425000 12850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40324e+03 2.41690e+04 1.68868e+04 1.87244e+02 2.73972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31799e+04 -2.09455e+03 -1.49513e+05 5.45669e+02 -1.35855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55310e+04 -8.03243e+04 1.23675e+05 3.05724e+02 -2.40250e+02 Constr. rmsd 3.11214e-06 DD step 6429999 vol min/aver 0.342 load imb.: force 8.0% pme mesh/force 1.179 Step Time 6430000 12860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33388e+03 2.36898e+04 1.68709e+04 1.62289e+02 2.83929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35244e+04 -2.23563e+03 -1.49043e+05 5.53606e+02 -1.36353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42191e+04 -8.21342e+04 1.23693e+05 2.98501e+02 2.33197e+02 Constr. rmsd 3.13738e-06 DD step 6434999 vol min/aver 0.314 load imb.: force 7.6% pme mesh/force 1.217 Step Time 6435000 12870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27790e+03 2.41471e+04 1.67978e+04 1.92190e+02 2.80176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35195e+04 -2.52237e+03 -1.48414e+05 5.55367e+02 -1.35683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50638e+04 -8.06195e+04 1.23968e+05 3.03152e+02 6.75539e+01 Constr. rmsd 3.29152e-06 DD step 6439999 vol min/aver 0.407 load imb.: force 5.7% pme mesh/force 1.217 Step Time 6440000 12880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29285e+03 2.42849e+04 1.68562e+04 2.04509e+02 2.84127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34647e+04 -2.40808e+03 -1.48236e+05 6.07828e+02 -1.35021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48161e+04 -8.02053e+04 1.24194e+05 3.01788e+02 2.09010e+02 Constr. rmsd 3.17086e-06 DD step 6444999 vol min/aver 0.401 load imb.: force 6.6% pme mesh/force 1.436 Step Time 6445000 12890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13794e+03 2.35166e+04 1.67991e+04 2.13605e+02 2.77037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32261e+04 -1.70861e+03 -1.49148e+05 5.30509e+02 -1.36115e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52106e+04 -8.09041e+04 1.24101e+05 3.03960e+02 2.43876e+02 Constr. rmsd 3.27290e-06 DD step 6449999 vol min/aver 0.365 load imb.: force 7.1% pme mesh/force 1.202 Step Time 6450000 12900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21769e+03 2.39903e+04 1.69731e+04 1.75440e+02 2.79096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33770e+04 -1.93130e+03 -1.48842e+05 5.55600e+02 -1.35447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53065e+04 -8.01409e+04 1.24149e+05 3.04488e+02 -1.61594e+02 Constr. rmsd 3.12284e-06 DD step 6454999 vol min/aver 0.393 load imb.: force 5.8% pme mesh/force 1.223 Step Time 6455000 12910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53032e+03 2.41534e+04 1.66621e+04 1.55634e+02 2.69184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34728e+04 -2.24213e+03 -1.48632e+05 5.70952e+02 -1.35583e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55910e+04 -7.99916e+04 1.24358e+05 3.06054e+02 3.69993e+01 Constr. rmsd 3.21550e-06 DD step 6459999 vol min/aver 0.361 load imb.: force 7.8% pme mesh/force 1.262 Step Time 6460000 12920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33963e+03 2.38351e+04 1.69414e+04 1.85977e+02 2.88829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33616e+04 -2.81304e+03 -1.48162e+05 5.92451e+02 -1.35554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49968e+04 -8.05572e+04 1.24552e+05 3.02783e+02 -1.73393e+02 Constr. rmsd 3.15749e-06 DD step 6464999 vol min/aver 0.341 load imb.: force 4.9% pme mesh/force 1.209 Step Time 6465000 12930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33216e+03 2.36486e+04 1.68721e+04 1.45367e+02 2.79029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33744e+04 -9.65769e+02 -1.50049e+05 5.93089e+02 -1.36008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45231e+04 -8.14849e+04 1.24686e+05 3.00175e+02 2.90272e+02 Constr. rmsd 3.13907e-06 DD step 6469999 vol min/aver 0.438 load imb.: force 6.5% pme mesh/force 1.220 Step Time 6470000 12940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36122e+03 2.40100e+04 1.69569e+04 1.87656e+02 2.87893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34754e+04 -1.91051e+03 -1.48910e+05 5.77867e+02 -1.35324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43986e+04 -8.09250e+04 1.24788e+05 2.99490e+02 6.04682e+02 Constr. rmsd 3.05651e-06 DD step 6474999 vol min/aver 0.333 load imb.: force 6.5% pme mesh/force 1.516 Step Time 6475000 12950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33031e+03 2.43053e+04 1.69828e+04 1.55208e+02 2.80843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35994e+04 -1.10752e+03 -1.49436e+05 5.78204e+02 -1.34983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47792e+04 -8.02036e+04 1.24945e+05 3.01585e+02 2.30875e+02 Constr. rmsd 3.03096e-06 DD step 6479999 vol min/aver 0.328 load imb.: force 8.6% pme mesh/force 1.205 Step Time 6480000 12960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40450e+03 2.38845e+04 1.69992e+04 1.37597e+02 2.77529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37858e+04 -1.96772e+03 -1.48516e+05 5.66137e+02 -1.35502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47943e+04 -8.07078e+04 1.25100e+05 3.01668e+02 -2.63100e+02 Constr. rmsd 3.27776e-06 DD step 6484999 vol min/aver 0.341 load imb.: force 7.4% pme mesh/force 1.267 Step Time 6485000 12970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39359e+03 2.40289e+04 1.67547e+04 1.91173e+02 2.72866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35198e+04 -2.75636e+03 -1.47551e+05 5.81102e+02 -1.35149e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45397e+04 -8.06093e+04 1.25313e+05 3.00266e+02 -3.34833e+02 Constr. rmsd 3.12506e-06 DD step 6489999 vol min/aver 0.345 load imb.: force 7.4% pme mesh/force 1.156 Step Time 6490000 12980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36298e+03 2.43858e+04 1.67827e+04 1.76129e+02 2.78975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39531e+04 -2.20802e+03 -1.48125e+05 6.00012e+02 -1.35189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53698e+04 -7.98187e+04 1.25559e+05 3.04837e+02 1.33341e+02 Constr. rmsd 3.19319e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6494999 vol min/aver 0.302! load imb.: force 6.6% pme mesh/force 1.191 Step Time 6495000 12990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26962e+03 2.40824e+04 1.69233e+04 1.80083e+02 2.90031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38219e+04 -2.20078e+03 -1.48719e+05 5.73120e+02 -1.35813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54486e+04 -8.03646e+04 1.25745e+05 3.05270e+02 1.24841e+02 Constr. rmsd 3.27440e-06 DD step 6499999 vol min/aver 0.348 load imb.: force 6.9% pme mesh/force 1.233 Step Time 6500000 13000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38654e+03 2.38654e+04 1.70110e+04 1.81003e+02 2.81775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37722e+04 -2.47503e+03 -1.48659e+05 5.50233e+02 -1.36095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51301e+04 -8.09646e+04 1.25799e+05 3.03517e+02 -2.84487e+02 Constr. rmsd 3.22003e-06 DD step 6504999 vol min/aver 0.351 load imb.: force 8.0% pme mesh/force 1.330 Step Time 6505000 13010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32357e+03 2.42657e+04 1.68358e+04 1.85871e+02 2.81514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39065e+04 -2.34172e+03 -1.48660e+05 5.56130e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44764e+04 -8.14498e+04 1.26035e+05 2.99918e+02 4.61900e+02 Constr. rmsd 3.13925e-06 DD step 6509999 vol min/aver 0.361 load imb.: force 6.1% pme mesh/force 1.207 Step Time 6510000 13020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35997e+03 2.40013e+04 1.69588e+04 1.69542e+02 2.88527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37331e+04 -2.70260e+03 -1.48007e+05 5.40952e+02 -1.35527e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51130e+04 -8.04137e+04 1.26303e+05 3.03423e+02 2.56622e+02 Constr. rmsd 3.14370e-06 DD step 6514999 vol min/aver 0.360 load imb.: force 5.8% pme mesh/force 1.275 Step Time 6515000 13030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32956e+03 2.36123e+04 1.69259e+04 1.77383e+02 2.77869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35934e+04 -1.41925e+03 -1.49954e+05 5.67121e+02 -1.36575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56899e+04 -8.08854e+04 1.26161e+05 3.06599e+02 -2.30520e+02 Constr. rmsd 3.26033e-06 DD step 6519999 vol min/aver 0.416 load imb.: force 4.5% pme mesh/force 1.215 Step Time 6520000 13040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34369e+03 2.41736e+04 1.69907e+04 1.94268e+02 2.78933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38328e+04 -1.67397e+03 -1.48885e+05 5.54159e+02 -1.35346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54194e+04 -7.99265e+04 1.26251e+05 3.05109e+02 2.62629e+02 Constr. rmsd 3.16084e-06 DD step 6524999 vol min/aver 0.409 load imb.: force 7.1% pme mesh/force 1.202 Step Time 6525000 13050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34651e+03 2.41382e+04 1.71900e+04 1.41973e+02 2.75867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41291e+04 -2.42244e+03 -1.48054e+05 5.78868e+02 -1.35452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53626e+04 -8.00892e+04 1.26544e+05 3.04797e+02 3.34123e+01 Constr. rmsd 3.12518e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6529999 vol min/aver 0.350! load imb.: force 5.3% pme mesh/force 1.221 Step Time 6530000 13060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39319e+03 2.42496e+04 1.69758e+04 1.68072e+02 2.72899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37442e+04 -2.23801e+03 -1.48989e+05 5.75578e+02 -1.35880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55058e+04 -8.03740e+04 1.27061e+05 3.05585e+02 5.37039e+01 Constr. rmsd 3.30285e-06 DD step 6534999 vol min/aver 0.385 load imb.: force 6.2% pme mesh/force 1.272 Step Time 6535000 13070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28834e+03 2.40404e+04 1.72159e+04 1.93347e+02 2.89123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33986e+04 -2.50462e+03 -1.48342e+05 5.90944e+02 -1.35025e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48639e+04 -8.01613e+04 1.27036e+05 3.02051e+02 2.51427e+02 Constr. rmsd 3.14487e-06 DD step 6539999 vol min/aver 0.329 load imb.: force 8.9% pme mesh/force 1.161 Step Time 6540000 13080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39053e+03 2.37507e+04 1.71021e+04 1.84285e+02 2.87966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38522e+04 -2.74535e+03 -1.47247e+05 6.00860e+02 -1.34937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42751e+04 -8.06614e+04 1.27103e+05 2.98809e+02 1.83443e+02 Constr. rmsd 3.08897e-06 DD step 6544999 vol min/aver 0.316 load imb.: force 7.6% pme mesh/force 1.236 Step Time 6545000 13090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33078e+03 2.40967e+04 1.69788e+04 1.79496e+02 2.79159e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34195e+04 -2.46288e+03 -1.47780e+05 5.61555e+02 -1.34724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54690e+04 -7.92545e+04 1.27291e+05 3.05383e+02 -7.44540e+02 Constr. rmsd 3.27102e-06 DD step 6549999 vol min/aver 0.363 load imb.: force 6.4% pme mesh/force 1.217 Step Time 6550000 13100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35566e+03 2.41668e+04 1.70040e+04 1.71441e+02 2.89199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37911e+04 -1.41774e+03 -1.48510e+05 5.57424e+02 -1.34571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53378e+04 -7.92335e+04 1.27083e+05 3.04660e+02 4.24149e+02 Constr. rmsd 3.19162e-06 DD step 6554999 vol min/aver 0.335 load imb.: force 8.0% pme mesh/force 1.243 Step Time 6555000 13110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38686e+03 2.41566e+04 1.70148e+04 1.73491e+02 2.88199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32744e+04 -1.91317e+03 -1.48627e+05 5.69558e+02 -1.34631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56136e+04 -7.90178e+04 1.27222e+05 3.06178e+02 1.95840e+02 Constr. rmsd 3.25211e-06 DD step 6559999 vol min/aver 0.341 load imb.: force 6.1% pme mesh/force 1.195 Step Time 6560000 13120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22884e+03 2.38253e+04 1.69513e+04 2.12254e+02 2.80396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38142e+04 -2.32999e+03 -1.48090e+05 5.56339e+02 -1.35656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52304e+04 -8.04256e+04 1.27712e+05 3.04069e+02 3.79185e+02 Constr. rmsd 3.24219e-06 DD step 6564999 vol min/aver 0.319 load imb.: force 7.5% pme mesh/force 1.236 Step Time 6565000 13130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42228e+03 2.38898e+04 1.70035e+04 2.03258e+02 2.87810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39353e+04 -1.68499e+03 -1.48284e+05 5.67722e+02 -1.34940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52910e+04 -7.96488e+04 1.27779e+05 3.04403e+02 4.63503e+02 Constr. rmsd 3.22501e-06 DD step 6569999 vol min/aver 0.344 load imb.: force 5.6% pme mesh/force 1.261 Step Time 6570000 13140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34428e+03 2.36414e+04 1.70679e+04 1.77196e+02 2.81938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37851e+04 -2.34158e+03 -1.48212e+05 6.01754e+02 -1.35687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50440e+04 -8.06427e+04 1.27991e+05 3.03043e+02 -1.25010e+02 Constr. rmsd 3.23336e-06 DD step 6574999 vol min/aver 0.347 load imb.: force 6.3% pme mesh/force 1.229 Step Time 6575000 13150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29925e+03 2.35793e+04 1.69240e+04 1.94950e+02 2.92998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37760e+04 -2.54487e+03 -1.48202e+05 5.98705e+02 -1.35997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56072e+04 -8.03896e+04 1.28364e+05 3.06144e+02 1.74603e+02 Constr. rmsd 3.20173e-06 DD step 6579999 vol min/aver 0.332 load imb.: force 7.5% pme mesh/force 1.236 Step Time 6580000 13160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43163e+03 2.37858e+04 1.70322e+04 1.60558e+02 2.86591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37152e+04 -2.34688e+03 -1.48594e+05 6.11933e+02 -1.35768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40073e+04 -8.17608e+04 1.28358e+05 2.97335e+02 -8.55867e+01 Constr. rmsd 3.14590e-06 DD step 6584999 vol min/aver 0.327 load imb.: force 4.9% pme mesh/force 1.262 Step Time 6585000 13170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49249e+03 2.39299e+04 1.70874e+04 2.14672e+02 2.79136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39102e+04 -2.24613e+03 -1.48241e+05 6.02462e+02 -1.35279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47516e+04 -8.05276e+04 1.28351e+05 3.01433e+02 -1.36696e+02 Constr. rmsd 3.10615e-06 DD step 6589999 vol min/aver 0.344 load imb.: force 7.9% pme mesh/force 1.222 Step Time 6590000 13180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27820e+03 2.40814e+04 1.70551e+04 1.96748e+02 2.88682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38138e+04 -1.25417e+03 -1.50131e+05 6.06233e+02 -1.36094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46075e+04 -8.14869e+04 1.28785e+05 3.00640e+02 2.29497e+02 Constr. rmsd 3.07953e-06 DD step 6594999 vol min/aver 0.323 load imb.: force 4.8% pme mesh/force 1.239 Step Time 6595000 13190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49642e+03 2.37430e+04 1.70903e+04 1.67920e+02 2.83713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38278e+04 -2.27697e+03 -1.49074e+05 5.40530e+02 -1.36304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43617e+04 -8.19420e+04 1.28867e+05 2.99286e+02 -9.84115e+01 Constr. rmsd 3.21911e-06 DD step 6599999 vol min/aver 0.379 load imb.: force 8.5% pme mesh/force 1.230 Step Time 6600000 13200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34917e+03 2.37495e+04 1.68954e+04 1.75135e+02 2.68879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37058e+04 -1.56524e+03 -1.49279e+05 5.84253e+02 -1.36108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48598e+04 -8.12483e+04 1.28924e+05 3.02028e+02 -7.47053e+02 Constr. rmsd 3.08678e-06 DD step 6604999 vol min/aver 0.350 load imb.: force 5.7% pme mesh/force 1.260 Step Time 6605000 13210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53024e+03 2.37997e+04 1.70441e+04 1.90857e+02 2.82959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37578e+04 -2.42998e+03 -1.48431e+05 5.38627e+02 -1.35685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45885e+04 -8.10969e+04 1.28962e+05 3.00535e+02 -4.85894e+02 Constr. rmsd 3.30393e-06 DD step 6609999 vol min/aver 0.369 load imb.: force 5.5% pme mesh/force 1.263 Step Time 6610000 13220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36313e+03 2.36565e+04 1.69303e+04 1.54111e+02 2.85878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35962e+04 -2.18214e+03 -1.48334e+05 6.16757e+02 -1.35533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50934e+04 -8.04392e+04 1.29043e+05 3.03315e+02 -4.86903e+01 Constr. rmsd 3.12724e-06 DD step 6614999 vol min/aver 0.416 load imb.: force 5.0% pme mesh/force 1.218 Step Time 6615000 13230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27509e+03 2.35481e+04 1.69493e+04 1.60028e+02 2.83737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39807e+04 -2.15256e+03 -1.47349e+05 6.13264e+02 -1.35100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45121e+04 -8.05874e+04 1.29022e+05 3.00114e+02 2.26882e+02 Constr. rmsd 3.13426e-06 DD step 6619999 vol min/aver 0.376 load imb.: force 7.0% pme mesh/force 1.198 Step Time 6620000 13240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41352e+03 2.41226e+04 1.68095e+04 1.73982e+02 2.76073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36063e+04 -2.17642e+03 -1.48356e+05 5.46276e+02 -1.35312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50398e+04 -8.02721e+04 1.29379e+05 3.03019e+02 -3.11539e+01 Constr. rmsd 3.03629e-06 DD step 6624999 vol min/aver 0.341 load imb.: force 5.3% pme mesh/force 1.172 Step Time 6625000 13250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28601e+03 2.40350e+04 1.69803e+04 1.57804e+02 2.82447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36038e+04 -1.69972e+03 -1.49552e+05 5.64696e+02 -1.36007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47199e+04 -8.12875e+04 1.29921e+05 3.01259e+02 -1.23152e+01 Constr. rmsd 3.08372e-06 DD step 6629999 vol min/aver 0.314 load imb.: force 6.3% pme mesh/force 1.215 Step Time 6630000 13260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48279e+03 2.41099e+04 1.68934e+04 1.71208e+02 2.81296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35530e+04 -3.01276e+03 -1.47805e+05 5.64228e+02 -1.35337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53444e+04 -7.99924e+04 1.29824e+05 3.04696e+02 -5.52065e+02 Constr. rmsd 3.25514e-06 DD step 6634999 vol min/aver 0.349 load imb.: force 7.2% pme mesh/force 1.362 Step Time 6635000 13270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17338e+03 2.42085e+04 1.71438e+04 1.68712e+02 2.84532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39139e+04 -1.94614e+03 -1.48489e+05 5.71947e+02 -1.35238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49738e+04 -8.02640e+04 1.30113e+05 3.02656e+02 4.15886e+02 Constr. rmsd 3.08879e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6639999 vol min/aver 0.306! load imb.: force 4.8% pme mesh/force 1.232 Step Time 6640000 13280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55371e+03 2.42437e+04 1.69251e+04 1.70827e+02 2.79190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36894e+04 -2.60230e+03 -1.48222e+05 5.87155e+02 -1.35241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45819e+04 -8.06588e+04 1.30277e+05 3.00499e+02 -1.11230e+02 Constr. rmsd 3.09817e-06 DD step 6644999 vol min/aver 0.377 load imb.: force 27.5% pme mesh/force 1.069 Step Time 6645000 13290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41402e+03 2.39046e+04 1.69880e+04 1.84876e+02 2.78143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39484e+04 -2.05338e+03 -1.48112e+05 6.11395e+02 -1.35229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60763e+04 -7.91531e+04 1.30383e+05 3.08726e+02 -2.77733e+02 Constr. rmsd 3.23825e-06 DD step 6649999 vol min/aver 0.318 load imb.: force 6.6% pme mesh/force 1.236 Step Time 6650000 13300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46779e+03 2.41559e+04 1.68011e+04 1.92789e+02 2.81240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37235e+04 -1.81527e+03 -1.48851e+05 6.07780e+02 -1.35352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52006e+04 -8.01518e+04 1.30786e+05 3.03905e+02 7.57453e+02 Constr. rmsd 3.16659e-06 DD step 6654999 vol min/aver 0.344 load imb.: force 10.5% pme mesh/force 1.186 Step Time 6655000 13310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29501e+03 2.42690e+04 1.69478e+04 1.72133e+02 2.81370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35751e+04 -2.42117e+03 -1.48135e+05 5.60112e+02 -1.35073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54543e+04 -7.96188e+04 1.30710e+05 3.05302e+02 -3.45248e+02 Constr. rmsd 3.42199e-06 DD step 6659999 vol min/aver 0.377 load imb.: force 6.0% pme mesh/force 1.273 Step Time 6660000 13320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33302e+03 2.39991e+04 1.68530e+04 2.05031e+02 2.80087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39016e+04 -1.85641e+03 -1.48281e+05 5.96532e+02 -1.35251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49834e+04 -8.02680e+04 1.30924e+05 3.02709e+02 2.79648e+02 Constr. rmsd 3.14532e-06 DD step 6664999 vol min/aver 0.403 load imb.: force 10.8% pme mesh/force 1.120 Step Time 6665000 13330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40583e+03 2.44153e+04 1.70097e+04 1.97413e+02 2.82314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36172e+04 -3.01181e+03 -1.47777e+05 6.23297e+02 -1.34931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45870e+04 -8.03445e+04 1.31012e+05 3.00527e+02 -1.11416e+02 Constr. rmsd 3.13436e-06 DD step 6669999 vol min/aver 0.401 load imb.: force 30.3% pme mesh/force 1.019 Step Time 6670000 13340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30118e+03 2.35179e+04 1.67193e+04 2.39167e+02 2.78504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34763e+04 -2.39770e+03 -1.48660e+05 5.58591e+02 -1.36413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56602e+04 -8.07525e+04 1.31152e+05 3.06435e+02 3.98947e+01 Constr. rmsd 3.19836e-06 DD step 6674999 vol min/aver 0.332 load imb.: force 31.7% pme mesh/force 1.023 Step Time 6675000 13350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52030e+03 2.44762e+04 1.68814e+04 1.81436e+02 2.82644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32081e+04 -2.49238e+03 -1.47877e+05 5.81094e+02 -1.34110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54823e+04 -7.86280e+04 1.31386e+05 3.05456e+02 -9.95937e+01 Constr. rmsd 3.24171e-06 DD step 6679999 vol min/aver 0.402 load imb.: force 24.7% pme mesh/force 1.197 Step Time 6680000 13360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45339e+03 2.44664e+04 1.69536e+04 1.49838e+02 2.86160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34918e+04 -2.70536e+03 -1.47890e+05 5.67751e+02 -1.34635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.63124e+04 -7.83228e+04 1.31618e+05 3.10026e+02 -1.18877e+02 Constr. rmsd 3.57044e-06 DD step 6684999 vol min/aver 0.357 load imb.: force 6.7% pme mesh/force 1.261 Step Time 6685000 13370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41649e+03 2.36832e+04 1.68118e+04 1.81477e+02 2.81597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33499e+04 -1.93099e+03 -1.49716e+05 5.84280e+02 -1.36504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.40511e+04 -8.24525e+04 1.31736e+05 2.97576e+02 -3.22223e+02 Constr. rmsd 3.03122e-06 DD step 6689999 vol min/aver 0.343 load imb.: force 7.0% pme mesh/force 1.227 Step Time 6690000 13380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23462e+03 2.35647e+04 1.69169e+04 1.92028e+02 2.92954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33373e+04 -2.64535e+03 -1.48320e+05 5.82116e+02 -1.35883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43958e+04 -8.14868e+04 1.31947e+05 2.99474e+02 5.54588e+02 Constr. rmsd 3.11085e-06 DD step 6694999 vol min/aver 0.347 load imb.: force 5.8% pme mesh/force 1.210 Step Time 6695000 13390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17373e+03 2.39649e+04 1.69078e+04 1.66366e+02 2.72352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.40650e+04 -2.46050e+03 -1.48212e+05 5.29013e+02 -1.36273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48243e+04 -8.14483e+04 1.31929e+05 3.01833e+02 5.44857e+01 Constr. rmsd 3.35699e-06 DD step 6699999 vol min/aver 0.335 load imb.: force 6.6% pme mesh/force 1.189 Step Time 6700000 13400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38709e+03 2.39483e+04 1.69920e+04 2.08742e+02 2.83695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33909e+04 -2.01480e+03 -1.48176e+05 5.74266e+02 -1.34634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57774e+04 -7.88570e+04 1.32020e+05 3.07081e+02 1.36105e+02 Constr. rmsd 3.25256e-06 DD step 6704999 vol min/aver 0.359 load imb.: force 6.1% pme mesh/force 1.173 Step Time 6705000 13410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25709e+03 2.37462e+04 1.69123e+04 1.87774e+02 2.77370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36132e+04 -2.31377e+03 -1.48004e+05 5.76837e+02 -1.35477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45296e+04 -8.09470e+04 1.32411e+05 3.00210e+02 2.56845e+02 Constr. rmsd 3.23110e-06 DD step 6709999 vol min/aver 0.336 load imb.: force 5.2% pme mesh/force 1.221 Step Time 6710000 13420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37871e+03 2.35906e+04 1.69627e+04 1.43030e+02 2.85763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35687e+04 -2.33297e+03 -1.48948e+05 5.52041e+02 -1.36365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45591e+04 -8.18058e+04 1.32559e+05 3.00373e+02 -3.48585e+01 Constr. rmsd 3.09983e-06 DD step 6714999 vol min/aver 0.322 load imb.: force 11.2% pme mesh/force 1.255 Step Time 6715000 13430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37974e+03 2.36887e+04 1.70284e+04 1.59782e+02 2.85198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37713e+04 -2.05165e+03 -1.48626e+05 5.90238e+02 -1.35750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44237e+04 -8.13261e+04 1.32538e+05 2.99628e+02 7.70074e+01 Constr. rmsd 3.18167e-06 DD step 6719999 vol min/aver 0.326 load imb.: force 12.1% pme mesh/force 1.137 Step Time 6720000 13440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32751e+03 2.37028e+04 1.69841e+04 1.35849e+02 2.88093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37835e+04 -2.60889e+03 -1.48077e+05 5.65124e+02 -1.35873e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52031e+04 -8.06697e+04 1.32892e+05 3.03918e+02 4.18580e+01 Constr. rmsd 3.29245e-06 DD step 6724999 vol min/aver 0.285 load imb.: force 5.2% pme mesh/force 1.244 Step Time 6725000 13450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39995e+03 2.42953e+04 1.70012e+04 1.61616e+02 2.83787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33469e+04 -2.41815e+03 -1.48951e+05 5.72507e+02 -1.35448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53779e+04 -8.00697e+04 1.33036e+05 3.04881e+02 -4.75904e+01 Constr. rmsd 3.30480e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6729999 vol min/aver 0.348! load imb.: force 10.9% pme mesh/force 1.139 Step Time 6730000 13460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27564e+03 2.43498e+04 1.69435e+04 2.30194e+02 2.83011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34896e+04 -2.38075e+03 -1.48438e+05 5.46075e+02 -1.35133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46874e+04 -8.04460e+04 1.32955e+05 3.01080e+02 3.35250e+02 Constr. rmsd 3.15670e-06 DD step 6734999 vol min/aver 0.332 load imb.: force 8.8% pme mesh/force 1.506 Step Time 6735000 13470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55623e+03 2.40387e+04 1.69170e+04 1.95794e+02 2.73064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34341e+04 -2.59403e+03 -1.48505e+05 5.89315e+02 -1.35505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52240e+04 -8.02814e+04 1.33354e+05 3.04034e+02 -1.75109e+02 Constr. rmsd 3.16604e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6739999 vol min/aver 0.315! load imb.: force 11.7% pme mesh/force 1.222 Step Time 6740000 13480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37619e+03 2.37705e+04 1.70481e+04 1.76386e+02 2.86751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37327e+04 -2.42505e+03 -1.48014e+05 5.64595e+02 -1.35368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55139e+04 -7.98545e+04 1.33479e+05 3.05630e+02 -1.18312e+02 Constr. rmsd 3.29625e-06 DD step 6744999 vol min/aver 0.354 load imb.: force 6.6% pme mesh/force 1.269 Step Time 6745000 13490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58614e+03 2.37286e+04 1.70551e+04 1.63367e+02 2.92001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38100e+04 -2.09110e+03 -1.48767e+05 6.12114e+02 -1.35603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52471e+04 -8.03555e+04 1.33748e+05 3.04161e+02 5.22878e+02 Constr. rmsd 3.30166e-06 DD step 6749999 vol min/aver 0.351 load imb.: force 13.2% pme mesh/force 1.153 Step Time 6750000 13500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31574e+03 2.42672e+04 1.70821e+04 1.78434e+02 2.75972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37253e+04 -2.52921e+03 -1.47683e+05 6.11714e+02 -1.34722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54650e+04 -7.92574e+04 1.33886e+05 3.05361e+02 1.61749e+02 Constr. rmsd 3.22938e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6754999 vol min/aver 0.327! load imb.: force 13.3% pme mesh/force 1.198 Step Time 6755000 13510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26639e+03 2.38849e+04 1.69852e+04 1.53621e+02 2.88213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37796e+04 -2.32602e+03 -1.47932e+05 5.79406e+02 -1.35286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50176e+04 -8.02687e+04 1.33860e+05 3.02897e+02 2.36991e+02 Constr. rmsd 3.15353e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6759999 vol min/aver 0.311! load imb.: force 10.1% pme mesh/force 1.238 Step Time 6760000 13520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32517e+03 2.40526e+04 1.70919e+04 2.03316e+02 2.87992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38967e+04 -2.18915e+03 -1.48108e+05 6.00593e+02 -1.35040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57604e+04 -7.92796e+04 1.34064e+05 3.06987e+02 1.57191e+02 Constr. rmsd 3.16615e-06 DD step 6764999 vol min/aver 0.305 load imb.: force 6.3% pme mesh/force 1.346 Step Time 6765000 13530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30333e+03 2.39101e+04 1.70271e+04 1.89723e+02 2.84112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34809e+04 -1.84197e+03 -1.48908e+05 5.78423e+02 -1.35381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51970e+04 -8.01844e+04 1.34087e+05 3.03885e+02 3.22942e+02 Constr. rmsd 3.23522e-06 DD step 6769999 vol min/aver 0.325 load imb.: force 29.8% pme mesh/force 1.030 Step Time 6770000 13540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46016e+03 2.38510e+04 1.70530e+04 1.52484e+02 2.68660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37452e+04 -2.49723e+03 -1.47712e+05 5.83569e+02 -1.35168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49528e+04 -8.02148e+04 1.34096e+05 3.02541e+02 -8.45734e+02 Constr. rmsd 3.34245e-06 DD step 6774999 vol min/aver 0.336 load imb.: force 5.9% pme mesh/force 1.232 Step Time 6775000 13550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20162e+03 2.39353e+04 1.69683e+04 1.62869e+02 2.93450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31805e+04 -2.49878e+03 -1.48855e+05 5.83322e+02 -1.35749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48761e+04 -8.08727e+04 1.34317e+05 3.02118e+02 -3.29960e+02 Constr. rmsd 3.11890e-06 DD step 6779999 vol min/aver 0.309 load imb.: force 9.6% pme mesh/force 1.192 Step Time 6780000 13560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45662e+03 2.43415e+04 1.69684e+04 1.70473e+02 2.78474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34066e+04 -2.45866e+03 -1.48799e+05 5.50944e+02 -1.35391e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48464e+04 -8.05447e+04 1.34802e+05 3.01955e+02 -2.08663e+01 Constr. rmsd 3.13811e-06 DD step 6784999 vol min/aver 0.343 load imb.: force 5.2% pme mesh/force 1.219 Step Time 6785000 13570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46904e+03 2.41641e+04 1.69265e+04 1.60124e+02 2.72500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33122e+04 -2.76844e+03 -1.48865e+05 5.62781e+02 -1.35938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51796e+04 -8.07580e+04 1.34966e+05 3.03789e+02 -5.52312e+02 Constr. rmsd 3.35654e-06 DD step 6789999 vol min/aver 0.342 load imb.: force 10.8% pme mesh/force 1.192 Step Time 6790000 13580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46585e+03 2.44815e+04 1.68052e+04 1.46631e+02 3.00164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31706e+04 -2.74964e+03 -1.47666e+05 5.34143e+02 -1.34151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56107e+04 -7.85405e+04 1.34837e+05 3.06162e+02 -1.29679e+01 Constr. rmsd 3.26745e-06 DD step 6794999 vol min/aver 0.314 load imb.: force 5.4% pme mesh/force 1.294 Step Time 6795000 13590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49253e+03 2.38775e+04 1.67116e+04 1.61078e+02 2.86811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36963e+04 -1.88176e+03 -1.48565e+05 6.09148e+02 -1.35423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50315e+04 -8.03919e+04 1.35225e+05 3.02974e+02 5.44370e+02 Constr. rmsd 3.19223e-06 DD step 6799999 vol min/aver 0.371 load imb.: force 4.9% pme mesh/force 1.192 Step Time 6800000 13600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28695e+03 2.37853e+04 1.67143e+04 1.68752e+02 2.86452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35452e+04 -1.44583e+03 -1.50018e+05 5.33555e+02 -1.36656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48759e+04 -8.17799e+04 1.35500e+05 3.02117e+02 3.01597e+02 Constr. rmsd 3.27737e-06 DD step 6804999 vol min/aver 0.328 load imb.: force 10.3% pme mesh/force 1.216 Step Time 6805000 13610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37930e+03 2.39605e+04 1.69564e+04 1.80573e+02 2.90868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35449e+04 -1.67441e+03 -1.49019e+05 6.31822e+02 -1.35221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47324e+04 -8.04890e+04 1.35449e+05 3.01327e+02 4.81366e+02 Constr. rmsd 3.27976e-06 DD step 6809999 vol min/aver 0.332 load imb.: force 10.1% pme mesh/force 1.191 Step Time 6810000 13620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53060e+03 2.41375e+04 1.69782e+04 1.53228e+02 2.80152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35438e+04 -2.00756e+03 -1.48368e+05 5.48704e+02 -1.34770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55382e+04 -7.92318e+04 1.35399e+05 3.05763e+02 1.22019e+02 Constr. rmsd 3.10143e-06 DD step 6814999 vol min/aver 0.416 load imb.: force 5.9% pme mesh/force 1.191 Step Time 6815000 13630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28682e+03 2.38854e+04 1.66625e+04 1.80433e+02 2.84079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31500e+04 -2.38543e+03 -1.48048e+05 6.06028e+02 -1.35121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53816e+04 -7.97398e+04 1.35792e+05 3.04902e+02 1.63272e+02 Constr. rmsd 3.32240e-06 DD step 6819999 vol min/aver 0.361 load imb.: force 9.7% pme mesh/force 1.199 Step Time 6820000 13640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50537e+03 2.41035e+04 1.66957e+04 1.60662e+02 2.79282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33716e+04 -2.42554e+03 -1.48198e+05 5.76453e+02 -1.35161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54626e+04 -7.96985e+04 1.35733e+05 3.05347e+02 -2.19515e+02 Constr. rmsd 3.22573e-06 DD step 6824999 vol min/aver 0.334 load imb.: force 6.1% pme mesh/force 1.222 Step Time 6825000 13650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24013e+03 2.38564e+04 1.69915e+04 1.80729e+02 2.81123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33815e+04 -2.81089e+03 -1.46804e+05 6.21048e+02 -1.34296e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54947e+04 -7.88010e+04 1.35839e+05 3.05524e+02 -1.82350e+02 Constr. rmsd 3.24705e-06 DD step 6829999 vol min/aver 0.347 load imb.: force 5.3% pme mesh/force 1.316 Step Time 6830000 13660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18879e+03 2.37849e+04 1.67176e+04 1.86648e+02 2.87549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36062e+04 -2.33837e+03 -1.47979e+05 6.09072e+02 -1.35561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45081e+04 -8.10526e+04 1.35846e+05 3.00092e+02 2.40546e+01 Constr. rmsd 3.26139e-06 DD step 6834999 vol min/aver 0.379 load imb.: force 10.3% pme mesh/force 1.273 Step Time 6835000 13670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57953e+03 2.40823e+04 1.68818e+04 1.39816e+02 2.80279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37678e+04 -2.47409e+03 -1.47793e+05 5.59405e+02 -1.34989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55078e+04 -7.94812e+04 1.36158e+05 3.05596e+02 -3.32865e+02 Constr. rmsd 3.17469e-06 DD step 6839999 vol min/aver 0.321 load imb.: force 8.0% pme mesh/force 1.230 Step Time 6840000 13680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38657e+03 2.37290e+04 1.70325e+04 2.12763e+02 2.84068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36855e+04 -2.63642e+03 -1.48286e+05 5.47243e+02 -1.35859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52635e+04 -8.05958e+04 1.36368e+05 3.04251e+02 -4.22838e+02 Constr. rmsd 3.28698e-06 DD step 6844999 vol min/aver 0.310 load imb.: force 10.7% pme mesh/force 1.116 Step Time 6845000 13690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39712e+03 2.39637e+04 1.68590e+04 1.73769e+02 2.82111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41517e+04 -2.16846e+03 -1.47968e+05 5.77414e+02 -1.35496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57242e+04 -7.97721e+04 1.36831e+05 3.06788e+02 -1.16316e+02 Constr. rmsd 3.22654e-06 DD step 6849999 vol min/aver 0.322 load imb.: force 5.7% pme mesh/force 1.237 Step Time 6850000 13700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51383e+03 2.41617e+04 1.69423e+04 2.03757e+02 2.84701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37915e+04 -2.16852e+03 -1.48771e+05 5.61452e+02 -1.35501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46472e+04 -8.08537e+04 1.36852e+05 3.00858e+02 -4.83083e+01 Constr. rmsd 3.13853e-06 DD step 6854999 vol min/aver 0.359 load imb.: force 7.5% pme mesh/force 1.175 Step Time 6855000 13710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31065e+03 2.39756e+04 1.68840e+04 1.59950e+02 2.79570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34494e+04 -3.05100e+03 -1.48056e+05 5.62929e+02 -1.35867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54012e+04 -8.04659e+04 1.36937e+05 3.05009e+02 -2.23039e+02 Constr. rmsd 3.13570e-06 DD step 6859999 vol min/aver 0.369 load imb.: force 7.3% pme mesh/force 1.201 Step Time 6860000 13720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35059e+03 2.38562e+04 1.68751e+04 1.71343e+02 2.80175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34400e+04 -2.49459e+03 -1.47878e+05 5.51640e+02 -1.35206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51481e+04 -8.00575e+04 1.37034e+05 3.03616e+02 -2.68256e+02 Constr. rmsd 3.32357e-06 DD step 6864999 vol min/aver 0.350 load imb.: force 8.0% pme mesh/force 1.200 Step Time 6865000 13730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20023e+03 2.40732e+04 1.68196e+04 1.68260e+02 2.81156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31183e+04 -1.81272e+03 -1.48772e+05 5.45218e+02 -1.35085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53642e+04 -7.97210e+04 1.37197e+05 3.04805e+02 7.53472e+02 Constr. rmsd 3.26869e-06 DD step 6869999 vol min/aver 0.338 load imb.: force 5.0% pme mesh/force 1.265 Step Time 6870000 13740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32163e+03 2.41769e+04 1.67656e+04 1.59012e+02 2.83618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36525e+04 -2.74409e+03 -1.47221e+05 5.80464e+02 -1.34778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55202e+04 -7.92574e+04 1.37083e+05 3.05664e+02 2.47001e+02 Constr. rmsd 3.16336e-06 DD step 6874999 vol min/aver 0.339 load imb.: force 16.6% pme mesh/force 1.085 Step Time 6875000 13750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42230e+03 2.37602e+04 1.70223e+04 2.09644e+02 2.81232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37386e+04 -2.59515e+03 -1.47173e+05 5.79738e+02 -1.34700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49700e+04 -7.97303e+04 1.37232e+05 3.02635e+02 -3.91611e+02 Constr. rmsd 3.16129e-06 DD step 6879999 vol min/aver 0.341 load imb.: force 6.3% pme mesh/force 1.225 Step Time 6880000 13760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59671e+03 2.38359e+04 1.68428e+04 1.83746e+02 2.84436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34864e+04 -2.65308e+03 -1.48110e+05 6.06260e+02 -1.35340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41512e+04 -8.11885e+04 1.37597e+05 2.98128e+02 -2.48566e+02 Constr. rmsd 3.12588e-06 DD step 6884999 vol min/aver 0.313 load imb.: force 5.2% pme mesh/force 1.423 Step Time 6885000 13770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45603e+03 2.42885e+04 1.67873e+04 1.65255e+02 2.83854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32165e+04 -2.88091e+03 -1.47503e+05 5.97140e+02 -1.34468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54030e+04 -7.90645e+04 1.37841e+05 3.05019e+02 -4.78079e+01 Constr. rmsd 3.23788e-06 DD step 6889999 vol min/aver 0.343 load imb.: force 6.0% pme mesh/force 1.232 Step Time 6890000 13780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43086e+03 2.44913e+04 1.67158e+04 1.22693e+02 2.80484e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33737e+04 -1.68100e+03 -1.49018e+05 5.90094e+02 -1.34917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53500e+04 -7.95667e+04 1.38038e+05 3.04727e+02 4.93171e+02 Constr. rmsd 3.18469e-06 DD step 6894999 vol min/aver 0.352 load imb.: force 5.4% pme mesh/force 1.217 Step Time 6895000 13790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45767e+03 2.39839e+04 1.69269e+04 1.51111e+02 2.85724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32843e+04 -3.15504e+03 -1.47557e+05 5.44476e+02 -1.35076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49440e+04 -8.01315e+04 1.38332e+05 3.02492e+02 -1.52219e+02 Constr. rmsd 3.29972e-06 DD step 6899999 vol min/aver 0.379 load imb.: force 5.7% pme mesh/force 1.216 Step Time 6900000 13800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31373e+03 2.43107e+04 1.67241e+04 1.71079e+02 2.78972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35140e+04 -1.92282e+03 -1.48785e+05 5.74206e+02 -1.35339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49107e+04 -8.04279e+04 1.38333e+05 3.02309e+02 2.14132e+02 Constr. rmsd 3.21688e-06 DD step 6904999 vol min/aver 0.314 load imb.: force 5.5% pme mesh/force 1.201 Step Time 6905000 13810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34443e+03 2.40031e+04 1.66798e+04 1.44074e+02 2.71426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34418e+04 -2.20583e+03 -1.48714e+05 5.49847e+02 -1.35926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43238e+04 -8.16024e+04 1.38421e+05 2.99078e+02 1.17508e+02 Constr. rmsd 3.02727e-06 DD step 6909999 vol min/aver 0.316 load imb.: force 7.6% pme mesh/force 1.180 Step Time 6910000 13820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44223e+03 2.42162e+04 1.67233e+04 1.51569e+02 2.80830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36602e+04 -2.12878e+03 -1.48625e+05 5.79439e+02 -1.35492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55392e+04 -7.99533e+04 1.38518e+05 3.05769e+02 1.12347e+02 Constr. rmsd 3.26616e-06 DD step 6914999 vol min/aver 0.340 load imb.: force 5.6% pme mesh/force 1.213 Step Time 6915000 13830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43279e+03 2.40078e+04 1.68410e+04 1.43386e+02 2.79709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34555e+04 -2.38658e+03 -1.48139e+05 5.76163e+02 -1.35183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62055e+04 -7.89772e+04 1.38547e+05 3.09437e+02 2.28181e+02 Constr. rmsd 3.20593e-06 DD step 6919999 vol min/aver 0.328 load imb.: force 6.3% pme mesh/force 1.210 Step Time 6920000 13840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33949e+03 2.42849e+04 1.70905e+04 1.67654e+02 2.78397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33491e+04 -2.39769e+03 -1.47879e+05 6.13563e+02 -1.34345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51204e+04 -7.92251e+04 1.38670e+05 3.03463e+02 -4.64090e+02 Constr. rmsd 3.10870e-06 DD step 6924999 vol min/aver 0.307 load imb.: force 5.3% pme mesh/force 1.203 Step Time 6925000 13850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16537e+03 2.39121e+04 1.70200e+04 1.86331e+02 2.93755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35625e+04 -2.20479e+03 -1.47524e+05 5.59596e+02 -1.34511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59009e+04 -7.86098e+04 1.38710e+05 3.07760e+02 5.50552e+02 Constr. rmsd 3.30103e-06 DD step 6929999 vol min/aver 0.309 load imb.: force 9.5% pme mesh/force 1.192 Step Time 6930000 13860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44118e+03 2.38907e+04 1.66348e+04 1.73821e+02 2.86110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32698e+04 -2.33342e+03 -1.48816e+05 5.65193e+02 -1.35852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43074e+04 -8.15449e+04 1.39000e+05 2.98987e+02 -1.72102e+02 Constr. rmsd 3.19175e-06 DD step 6934999 vol min/aver 0.321 load imb.: force 6.8% pme mesh/force 1.188 Step Time 6935000 13870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39701e+03 2.42726e+04 1.66468e+04 1.66472e+02 2.79649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35846e+04 -1.79144e+03 -1.49066e+05 5.53279e+02 -1.35609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50522e+04 -8.05570e+04 1.39178e+05 3.03088e+02 2.96375e+02 Constr. rmsd 3.17694e-06 DD step 6939999 vol min/aver 0.357 load imb.: force 8.1% pme mesh/force 1.200 Step Time 6940000 13880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39919e+03 2.38775e+04 1.69403e+04 1.83385e+02 2.85920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35617e+04 -2.52846e+03 -1.49305e+05 5.55504e+02 -1.36580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43864e+04 -8.21940e+04 1.39591e+05 2.99422e+02 -2.96227e+02 Constr. rmsd 3.19885e-06 DD step 6944999 vol min/aver 0.324 load imb.: force 12.3% pme mesh/force 1.230 Step Time 6945000 13890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40331e+03 2.38543e+04 1.67774e+04 1.68550e+02 2.85452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29595e+04 -2.23510e+03 -1.49526e+05 6.06465e+02 -1.36056e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50535e+04 -8.10021e+04 1.39525e+05 3.03095e+02 1.18303e+02 Constr. rmsd 3.06928e-06 DD step 6949999 vol min/aver 0.365 load imb.: force 6.8% pme mesh/force 1.307 Step Time 6950000 13900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25231e+03 2.42153e+04 1.67541e+04 1.62104e+02 2.71577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33972e+04 -2.35880e+03 -1.47446e+05 5.74342e+02 -1.34529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49602e+04 -7.95684e+04 1.39520e+05 3.02581e+02 -3.34840e+02 Constr. rmsd 2.99661e-06 DD step 6954999 vol min/aver 0.360 load imb.: force 5.8% pme mesh/force 1.258 Step Time 6955000 13910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31307e+03 2.41229e+04 1.70860e+04 1.87997e+02 2.72324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41619e+04 -2.01114e+03 -1.47206e+05 5.58193e+02 -1.34388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62501e+04 -7.81377e+04 1.39990e+05 3.09683e+02 2.43263e+02 Constr. rmsd 3.29192e-06 DD step 6959999 vol min/aver 0.333 load imb.: force 5.5% pme mesh/force 1.233 Step Time 6960000 13920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.08742e+03 2.39327e+04 1.69414e+04 1.67962e+02 2.83530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36379e+04 -1.93909e+03 -1.49454e+05 5.53498e+02 -1.36512e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46306e+04 -8.18817e+04 1.40180e+05 3.00767e+02 4.00797e+01 Constr. rmsd 3.11922e-06 DD step 6964999 vol min/aver 0.343 load imb.: force 6.1% pme mesh/force 1.218 Step Time 6965000 13930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40551e+03 2.35744e+04 1.69048e+04 1.51020e+02 2.86114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35920e+04 -2.58790e+03 -1.48837e+05 5.79424e+02 -1.36540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.39565e+04 -8.25838e+04 1.40322e+05 2.97055e+02 -2.34437e+02 Constr. rmsd 3.00284e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6969999 vol min/aver 0.308! load imb.: force 11.9% pme mesh/force 1.238 Step Time 6970000 13940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44638e+03 2.44022e+04 1.68078e+04 1.79162e+02 2.82071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36538e+04 -3.12795e+03 -1.46888e+05 6.02623e+02 -1.34410e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.64623e+04 -7.79482e+04 1.40348e+05 3.10851e+02 -3.26413e+02 Constr. rmsd 3.31022e-06 DD step 6974999 vol min/aver 0.301 load imb.: force 9.3% pme mesh/force 1.219 Step Time 6975000 13950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26344e+03 2.38900e+04 1.65056e+04 2.12628e+02 2.85275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32211e+04 -1.96043e+03 -1.48764e+05 5.51199e+02 -1.35670e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52821e+04 -8.03876e+04 1.40592e+05 3.04354e+02 -2.28193e+02 Constr. rmsd 3.39010e-06 DD step 6979999 vol min/aver 0.347 load imb.: force 5.0% pme mesh/force 1.239 Step Time 6980000 13960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45495e+03 2.36734e+04 1.66719e+04 1.71092e+02 2.83314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33990e+04 -2.55440e+03 -1.47967e+05 5.73488e+02 -1.35543e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49697e+04 -8.05730e+04 1.40816e+05 3.02634e+02 -1.58459e+02 Constr. rmsd 3.29752e-06 DD step 6984999 vol min/aver 0.324 load imb.: force 8.7% pme mesh/force 1.218 Step Time 6985000 13970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40183e+03 2.42521e+04 1.68602e+04 1.75595e+02 2.78682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35893e+04 -2.57425e+03 -1.47481e+05 6.08231e+02 -1.34560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49073e+04 -7.96528e+04 1.40966e+05 3.02290e+02 -2.70418e+02 Constr. rmsd 3.13088e-06 DD step 6989999 vol min/aver 0.328 load imb.: force 5.5% pme mesh/force 1.248 Step Time 6990000 13980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31709e+03 2.47397e+04 1.67901e+04 1.58331e+02 2.77998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32586e+04 -2.19796e+03 -1.49058e+05 5.54153e+02 -1.35176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51809e+04 -7.99948e+04 1.41224e+05 3.03796e+02 4.33610e+02 Constr. rmsd 3.21531e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 6994999 vol min/aver 0.295! load imb.: force 6.2% pme mesh/force 1.256 Step Time 6995000 13990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30566e+03 2.38367e+04 1.67918e+04 1.85974e+02 2.90958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34060e+04 -2.20869e+03 -1.48967e+05 6.13644e+02 -1.35938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58194e+04 -8.01186e+04 1.41175e+05 3.07312e+02 4.61626e+01 Constr. rmsd 3.17045e-06 DD step 6999999 vol min/aver 0.330 load imb.: force 8.6% pme mesh/force 1.255 Step Time 7000000 14000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32408e+03 2.42942e+04 1.68463e+04 1.85174e+02 2.83990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36398e+04 -2.63519e+03 -1.47553e+05 5.70519e+02 -1.34768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51034e+04 -7.96642e+04 1.41397e+05 3.03370e+02 1.93406e+02 Constr. rmsd 3.31162e-06 DD step 7004999 vol min/aver 0.322 load imb.: force 6.3% pme mesh/force 1.210 Step Time 7005000 14010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34388e+03 2.37838e+04 1.67185e+04 1.59699e+02 2.91849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31881e+04 -2.33330e+03 -1.48428e+05 6.11656e+02 -1.35414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47139e+04 -8.06999e+04 1.41627e+05 3.01225e+02 -9.13808e+01 Constr. rmsd 3.18017e-06 DD step 7009999 vol min/aver 0.370 load imb.: force 6.5% pme mesh/force 1.283 Step Time 7010000 14020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25808e+03 2.37888e+04 1.70090e+04 1.44234e+02 2.95107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30644e+04 -1.50920e+03 -1.49525e+05 5.48345e+02 -1.35399e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53791e+04 -8.00201e+04 1.41715e+05 3.04888e+02 5.99134e+02 Constr. rmsd 3.27178e-06 DD step 7014999 vol min/aver 0.381 load imb.: force 4.0% pme mesh/force 1.223 Step Time 7015000 14030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44138e+03 2.40220e+04 1.67247e+04 1.68236e+02 2.78749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30631e+04 -2.07980e+03 -1.48769e+05 5.89074e+02 -1.35179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47567e+04 -8.04226e+04 1.41900e+05 3.01461e+02 -9.82867e+00 Constr. rmsd 3.19674e-06 DD step 7019999 vol min/aver 0.407 load imb.: force 6.7% pme mesh/force 1.211 Step Time 7020000 14040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30842e+03 2.42991e+04 1.69633e+04 1.83527e+02 2.77306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31371e+04 -2.24405e+03 -1.48497e+05 5.85095e+02 -1.34765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54598e+04 -7.93055e+04 1.42108e+05 3.05332e+02 9.25596e+01 Constr. rmsd 3.29310e-06 DD step 7024999 vol min/aver 0.367 load imb.: force 6.2% pme mesh/force 1.199 Step Time 7025000 14050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25524e+03 2.40141e+04 1.69015e+04 1.81042e+02 2.85177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32717e+04 -2.44577e+03 -1.48400e+05 6.01984e+02 -1.35312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44496e+04 -8.08622e+04 1.42204e+05 2.99771e+02 -1.73148e+02 Constr. rmsd 3.02841e-06 DD step 7029999 vol min/aver 0.394 load imb.: force 5.8% pme mesh/force 1.443 Step Time 7030000 14060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33422e+03 2.44657e+04 1.70629e+04 1.76388e+02 2.73449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33924e+04 -2.60866e+03 -1.48732e+05 5.74355e+02 -1.35385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49281e+04 -8.04570e+04 1.42566e+05 3.02405e+02 -1.27461e+02 Constr. rmsd 3.12705e-06 DD step 7034999 vol min/aver 0.330 load imb.: force 5.9% pme mesh/force 1.202 Step Time 7035000 14070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34721e+03 2.38551e+04 1.69999e+04 2.05290e+02 2.84301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35941e+04 -2.63485e+03 -1.48134e+05 5.41216e+02 -1.35571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52656e+04 -8.03053e+04 1.42885e+05 3.04263e+02 1.44310e+02 Constr. rmsd 3.09835e-06 DD step 7039999 vol min/aver 0.343 load imb.: force 5.7% pme mesh/force 1.284 Step Time 7040000 14080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60518e+03 2.39484e+04 1.70500e+04 2.00476e+02 2.81956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33881e+04 -2.24948e+03 -1.49103e+05 5.76765e+02 -1.35540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41640e+04 -8.13760e+04 1.42756e+05 2.98198e+02 -4.23645e+02 Constr. rmsd 3.17107e-06 DD step 7044999 vol min/aver 0.325 load imb.: force 8.2% pme mesh/force 1.199 Step Time 7045000 14090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56595e+03 2.43250e+04 1.68353e+04 1.81895e+02 2.72793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29955e+04 -1.69413e+03 -1.50066e+05 5.65097e+02 -1.35555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47424e+04 -8.08123e+04 1.42901e+05 3.01383e+02 -1.91392e+02 Constr. rmsd 3.09103e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7049999 vol min/aver 0.316! load imb.: force 9.9% pme mesh/force 1.211 Step Time 7050000 14100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38846e+03 2.41378e+04 1.69102e+04 1.51124e+02 2.78136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33020e+04 -2.86759e+03 -1.47102e+05 5.67170e+02 -1.34336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52792e+04 -7.90565e+04 1.43124e+05 3.04337e+02 -2.32984e+02 Constr. rmsd 3.14179e-06 DD step 7054999 vol min/aver 0.338 load imb.: force 5.4% pme mesh/force 1.205 Step Time 7055000 14110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42702e+03 2.38745e+04 1.68555e+04 2.09142e+02 2.81005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34365e+04 -2.25242e+03 -1.49123e+05 5.89376e+02 -1.36046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52816e+04 -8.07646e+04 1.43343e+05 3.04351e+02 -4.23201e+01 Constr. rmsd 3.20722e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7059999 vol min/aver 0.305! load imb.: force 7.1% pme mesh/force 1.183 Step Time 7060000 14120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55835e+03 2.42963e+04 1.69112e+04 1.78831e+02 2.84805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31910e+04 -2.29504e+03 -1.49482e+05 6.07885e+02 -1.35567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51407e+04 -8.04267e+04 1.43698e+05 3.03575e+02 -2.36401e+02 Constr. rmsd 3.22912e-06 DD step 7064999 vol min/aver 0.337 load imb.: force 6.6% pme mesh/force 1.176 Step Time 7065000 14130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43634e+03 2.41005e+04 1.68188e+04 1.66331e+02 2.69755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30106e+04 -2.24905e+03 -1.49727e+05 5.82961e+02 -1.36184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50060e+04 -8.11777e+04 1.43893e+05 3.02834e+02 -4.82509e+02 Constr. rmsd 3.28238e-06 DD step 7069999 vol min/aver 0.311 load imb.: force 5.4% pme mesh/force 1.196 Step Time 7070000 14140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23236e+03 2.39358e+04 1.70196e+04 1.89971e+02 2.75769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34822e+04 -2.43255e+03 -1.48735e+05 6.31893e+02 -1.35882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45382e+04 -8.13439e+04 1.43870e+05 3.00258e+02 -4.33764e+02 Constr. rmsd 3.21240e-06 DD step 7074999 vol min/aver 0.317 load imb.: force 10.0% pme mesh/force 1.251 Step Time 7075000 14150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26820e+03 2.42497e+04 1.67948e+04 1.59196e+02 2.75373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31990e+04 -2.54478e+03 -1.48315e+05 5.99179e+02 -1.35234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50177e+04 -8.02165e+04 1.43889e+05 3.02898e+02 -5.60034e+01 Constr. rmsd 3.17675e-06 DD step 7079999 vol min/aver 0.327 load imb.: force 6.8% pme mesh/force 1.225 Step Time 7080000 14160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52343e+03 2.40719e+04 1.70954e+04 1.92108e+02 2.81628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37424e+04 -1.91451e+03 -1.48282e+05 6.11080e+02 -1.34629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53404e+04 -7.92888e+04 1.43977e+05 3.04674e+02 7.61756e+01 Constr. rmsd 3.30567e-06 DD step 7084999 vol min/aver 0.309 load imb.: force 6.9% pme mesh/force 1.310 Step Time 7085000 14170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46583e+03 2.37021e+04 1.67864e+04 1.90262e+02 2.75068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32687e+04 -2.52091e+03 -1.47747e+05 6.03537e+02 -1.35038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55431e+04 -7.94946e+04 1.44006e+05 3.05791e+02 -6.03020e+02 Constr. rmsd 3.26348e-06 DD step 7089999 vol min/aver 0.315 load imb.: force 8.8% pme mesh/force 1.310 Step Time 7090000 14180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41065e+03 2.37846e+04 1.68585e+04 1.65701e+02 2.81397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36545e+04 -2.43555e+03 -1.48476e+05 5.74713e+02 -1.35958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47563e+04 -8.12016e+04 1.44416e+05 3.01459e+02 2.83956e+02 Constr. rmsd 3.15469e-06 DD step 7094999 vol min/aver 0.323 load imb.: force 5.5% pme mesh/force 1.217 Step Time 7095000 14190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53998e+03 2.38695e+04 1.69251e+04 1.62569e+02 2.83196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34167e+04 -2.03657e+03 -1.48281e+05 5.59349e+02 -1.34846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50428e+04 -7.98033e+04 1.44433e+05 3.03036e+02 -2.97118e+01 Constr. rmsd 3.10137e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7099999 vol min/aver 0.310! load imb.: force 5.9% pme mesh/force 1.160 Step Time 7100000 14200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31619e+03 2.42628e+04 1.68117e+04 2.20799e+02 2.76183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36387e+04 -2.93177e+03 -1.47166e+05 5.88678e+02 -1.34775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54832e+04 -7.92918e+04 1.44795e+05 3.05461e+02 -3.49041e+01 Constr. rmsd 3.20241e-06 DD step 7104999 vol min/aver 0.330 load imb.: force 6.8% pme mesh/force 1.229 Step Time 7105000 14210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21364e+03 2.39817e+04 1.67989e+04 1.64291e+02 2.81975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37240e+04 -2.18826e+03 -1.48994e+05 5.77046e+02 -1.36351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47956e+04 -8.15553e+04 1.44991e+05 3.01675e+02 1.32207e+02 Constr. rmsd 3.17035e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7109999 vol min/aver 0.291! load imb.: force 7.7% pme mesh/force 1.172 Step Time 7110000 14220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47595e+03 2.40744e+04 1.67067e+04 1.75610e+02 2.92984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35580e+04 -2.85801e+03 -1.47667e+05 6.19334e+02 -1.35101e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57239e+04 -7.93770e+04 1.44706e+05 3.06786e+02 -2.23193e+02 Constr. rmsd 3.40448e-06 DD step 7114999 vol min/aver 0.313 load imb.: force 8.7% pme mesh/force 1.172 Step Time 7115000 14230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21072e+03 2.37098e+04 1.66903e+04 1.70740e+02 2.90288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33409e+04 -1.73796e+03 -1.48908e+05 5.81353e+02 -1.35721e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48269e+04 -8.08937e+04 1.44980e+05 3.01847e+02 3.68204e+02 Constr. rmsd 3.16598e-06 DD step 7119999 vol min/aver 0.332 load imb.: force 7.1% pme mesh/force 1.192 Step Time 7120000 14240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40973e+03 2.40013e+04 1.69802e+04 1.61880e+02 2.83407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34351e+04 -2.65981e+03 -1.47933e+05 5.81310e+02 -1.35060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48867e+04 -8.01731e+04 1.45479e+05 3.02177e+02 -1.18056e+02 Constr. rmsd 3.17999e-06 DD step 7124999 vol min/aver 0.331 load imb.: force 7.5% pme mesh/force 1.220 Step Time 7125000 14250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33766e+03 2.37462e+04 1.68343e+04 1.67547e+02 2.84031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36268e+04 -2.21544e+03 -1.48353e+05 5.79474e+02 -1.35689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53673e+04 -8.03222e+04 1.45442e+05 3.04823e+02 2.81169e+02 Constr. rmsd 3.26102e-06 DD step 7129999 vol min/aver 0.350 load imb.: force 5.6% pme mesh/force 1.275 Step Time 7130000 14260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42693e+03 2.42464e+04 1.69402e+04 1.47578e+02 2.83359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36636e+04 -2.78276e+03 -1.47919e+05 5.90668e+02 -1.35180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55901e+04 -7.95901e+04 1.45756e+05 3.06049e+02 -2.60657e+02 Constr. rmsd 3.11739e-06 DD step 7134999 vol min/aver 0.364 load imb.: force 8.1% pme mesh/force 1.209 Step Time 7135000 14270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40852e+03 2.40991e+04 1.67646e+04 1.45859e+02 2.77183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37866e+04 -2.10251e+03 -1.48612e+05 5.95531e+02 -1.35716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42231e+04 -8.14928e+04 1.45724e+05 2.98523e+02 -5.00993e+02 Constr. rmsd 3.05701e-06 DD step 7139999 vol min/aver 0.345 load imb.: force 16.0% pme mesh/force 1.183 Step Time 7140000 14280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36096e+03 2.38876e+04 1.69097e+04 1.90178e+02 2.80691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36947e+04 -2.50080e+03 -1.48234e+05 5.92019e+02 -1.35682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46015e+04 -8.10808e+04 1.46005e+05 3.00606e+02 7.42789e+01 Constr. rmsd 3.28684e-06 DD step 7144999 vol min/aver 0.348 load imb.: force 9.5% pme mesh/force 1.196 Step Time 7145000 14290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36320e+03 2.38840e+04 1.67812e+04 1.71371e+02 2.81697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37247e+04 -2.40568e+03 -1.48104e+05 5.67174e+02 -1.35651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49179e+04 -8.07327e+04 1.46172e+05 3.02349e+02 -1.03031e+01 Constr. rmsd 3.27764e-06 DD step 7149999 vol min/aver 0.326 load imb.: force 6.9% pme mesh/force 1.198 Step Time 7150000 14300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50672e+03 2.38120e+04 1.68512e+04 1.83599e+02 2.83069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36522e+04 -2.15508e+03 -1.48190e+05 6.02059e+02 -1.35211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46945e+04 -8.05165e+04 1.46454e+05 3.01119e+02 -2.73497e+02 Constr. rmsd 3.23697e-06 DD step 7154999 vol min/aver 0.314 load imb.: force 6.9% pme mesh/force 1.196 Step Time 7155000 14310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37991e+03 2.41061e+04 1.68953e+04 1.94944e+02 2.77740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32686e+04 -1.40928e+03 -1.50289e+05 5.51142e+02 -1.36063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48325e+04 -8.12301e+04 1.46480e+05 3.01878e+02 -1.45865e+02 Constr. rmsd 3.05079e-06 DD step 7159999 vol min/aver 0.330 load imb.: force 7.7% pme mesh/force 1.237 Step Time 7160000 14320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52031e+03 2.38165e+04 1.67817e+04 1.82319e+02 2.78944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.30732e+04 -1.88970e+03 -1.49197e+05 5.71314e+02 -1.35498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43632e+04 -8.11351e+04 1.46812e+05 2.99294e+02 -2.46264e+02 Constr. rmsd 3.17018e-06 DD step 7164999 vol min/aver 0.307 load imb.: force 5.5% pme mesh/force 1.237 Step Time 7165000 14330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43422e+03 2.37460e+04 1.66508e+04 2.14284e+02 2.79769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32669e+04 -2.17033e+03 -1.48757e+05 5.54303e+02 -1.35797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47897e+04 -8.10076e+04 1.47093e+05 3.01643e+02 4.26189e+02 Constr. rmsd 3.35343e-06 DD step 7169999 vol min/aver 0.331 load imb.: force 5.4% pme mesh/force 1.242 Step Time 7170000 14340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32523e+03 2.41399e+04 1.68666e+04 1.80634e+02 2.82444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31373e+04 -2.20972e+03 -1.48125e+05 6.12904e+02 -1.34522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53176e+04 -7.92048e+04 1.47030e+05 3.04549e+02 2.03351e+02 Constr. rmsd 3.17322e-06 DD step 7174999 vol min/aver 0.310 load imb.: force 6.1% pme mesh/force 1.211 Step Time 7175000 14350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33426e+03 2.37627e+04 1.68449e+04 1.34606e+02 2.84085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31157e+04 -2.59354e+03 -1.48480e+05 5.63880e+02 -1.35708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48750e+04 -8.08326e+04 1.47180e+05 3.02112e+02 -1.54986e+01 Constr. rmsd 3.15134e-06 DD step 7179999 vol min/aver 0.309 load imb.: force 5.5% pme mesh/force 1.227 Step Time 7180000 14360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39919e+03 2.37360e+04 1.69360e+04 1.41161e+02 2.92676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.26195e+04 -2.27673e+03 -1.49690e+05 5.36125e+02 -1.35911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46342e+04 -8.12764e+04 1.47580e+05 3.00787e+02 -1.46809e+02 Constr. rmsd 3.22991e-06 DD step 7184999 vol min/aver 0.349 load imb.: force 5.6% pme mesh/force 1.275 Step Time 7185000 14370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32584e+03 2.40880e+04 1.68946e+04 1.78315e+02 2.81295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33996e+04 -1.89205e+03 -1.49829e+05 5.53708e+02 -1.36267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44790e+04 -8.17880e+04 1.47847e+05 2.99932e+02 -4.31890e+01 Constr. rmsd 3.07615e-06 DD step 7189999 vol min/aver 0.366 load imb.: force 4.8% pme mesh/force 1.223 Step Time 7190000 14380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41111e+03 2.41797e+04 1.68622e+04 1.84505e+02 2.83673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34186e+04 -2.56777e+03 -1.48165e+05 5.42608e+02 -1.35135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52743e+04 -7.98606e+04 1.47707e+05 3.04311e+02 -1.36040e+02 Constr. rmsd 3.15831e-06 DD step 7194999 vol min/aver 0.357 load imb.: force 4.7% pme mesh/force 1.221 Step Time 7195000 14390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48818e+03 2.39986e+04 1.68499e+04 1.66762e+02 2.80232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33018e+04 -2.62514e+03 -1.48645e+05 5.36997e+02 -1.35729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45236e+04 -8.12055e+04 1.47836e+05 3.00178e+02 -5.62456e+02 Constr. rmsd 3.14035e-06 DD step 7199999 vol min/aver 0.333 load imb.: force 9.0% pme mesh/force 1.237 Step Time 7200000 14400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38931e+03 2.42414e+04 1.67229e+04 1.57686e+02 2.77877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37890e+04 -2.31113e+03 -1.48303e+05 5.78017e+02 -1.35535e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55652e+04 -7.99696e+04 1.47965e+05 3.05912e+02 1.20906e+02 Constr. rmsd 3.21501e-06 DD step 7204999 vol min/aver 0.357 load imb.: force 5.6% pme mesh/force 1.278 Step Time 7205000 14410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40218e+03 2.36791e+04 1.69388e+04 1.73861e+02 2.81417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34779e+04 -2.46611e+03 -1.48173e+05 5.85288e+02 -1.35523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54227e+04 -8.01007e+04 1.48145e+05 3.05128e+02 -9.69053e+01 Constr. rmsd 3.33244e-06 DD step 7209999 vol min/aver 0.338 load imb.: force 5.6% pme mesh/force 1.179 Step Time 7210000 14420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38153e+03 2.36704e+04 1.68948e+04 1.84119e+02 2.83905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35342e+04 -2.35504e+03 -1.49233e+05 5.94114e+02 -1.36558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47522e+04 -8.18060e+04 1.48414e+05 3.01436e+02 7.79287e+01 Constr. rmsd 3.31720e-06 DD step 7214999 vol min/aver 0.336 load imb.: force 9.3% pme mesh/force 1.196 Step Time 7215000 14430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53529e+03 2.37627e+04 1.71360e+04 1.76298e+02 2.76733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34093e+04 -2.12336e+03 -1.49076e+05 5.98286e+02 -1.35633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51771e+04 -8.04560e+04 1.48401e+05 3.03776e+02 -2.60256e+02 Constr. rmsd 3.13964e-06 DD step 7219999 vol min/aver 0.430 load imb.: force 7.0% pme mesh/force 1.178 Step Time 7220000 14440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44346e+03 2.38980e+04 1.69612e+04 1.93903e+02 2.76712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35058e+04 -2.04457e+03 -1.49219e+05 5.76249e+02 -1.35930e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51105e+04 -8.08192e+04 1.48655e+05 3.03409e+02 4.93632e+00 Constr. rmsd 3.20804e-06 DD step 7224999 vol min/aver 0.344 load imb.: force 7.0% pme mesh/force 1.196 Step Time 7225000 14450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42885e+03 2.45128e+04 1.68881e+04 1.93800e+02 2.82531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39129e+04 -2.05810e+03 -1.48202e+05 5.65526e+02 -1.34758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59580e+04 -7.88005e+04 1.48721e+05 3.08075e+02 -4.14216e+01 Constr. rmsd 3.20733e-06 DD step 7229999 vol min/aver 0.400 load imb.: force 7.1% pme mesh/force 1.253 Step Time 7230000 14460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34382e+03 2.40714e+04 1.70144e+04 1.75018e+02 2.88254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37812e+04 -2.28041e+03 -1.48260e+05 5.84255e+02 -1.35250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52087e+04 -8.00417e+04 1.48758e+05 3.03949e+02 -1.75232e+02 Constr. rmsd 3.21546e-06 DD step 7234999 vol min/aver 0.329 load imb.: force 7.3% pme mesh/force 1.251 Step Time 7235000 14470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28936e+03 2.42423e+04 1.70554e+04 1.79538e+02 2.82401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38013e+04 -2.83877e+03 -1.47876e+05 5.64868e+02 -1.35361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60467e+04 -7.93143e+04 1.49132e+05 3.08563e+02 -9.32111e+01 Constr. rmsd 3.41373e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7239999 vol min/aver 0.297! load imb.: force 8.4% pme mesh/force 1.201 Step Time 7240000 14480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40210e+03 2.41920e+04 1.69174e+04 2.02158e+02 2.96253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35756e+04 -2.31002e+03 -1.48353e+05 5.43162e+02 -1.35019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53329e+04 -7.96864e+04 1.49231e+05 3.04633e+02 -1.93826e+02 Constr. rmsd 3.16340e-06 DD step 7244999 vol min/aver 0.327 load imb.: force 5.3% pme mesh/force 1.194 Step Time 7245000 14490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31577e+03 2.43301e+04 1.70739e+04 2.21129e+02 2.89142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38523e+04 -2.74330e+03 -1.47536e+05 5.71300e+02 -1.34728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52931e+04 -7.94350e+04 1.49201e+05 3.04414e+02 -8.00234e+01 Constr. rmsd 3.19498e-06 DD step 7249999 vol min/aver 0.364 load imb.: force 6.0% pme mesh/force 1.194 Step Time 7250000 14500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28379e+03 2.39149e+04 1.68177e+04 1.36888e+02 2.85017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38444e+04 -1.90593e+03 -1.49133e+05 5.97156e+02 -1.36283e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46374e+04 -8.16452e+04 1.49611e+05 3.00804e+02 3.10442e+02 Constr. rmsd 3.19520e-06 DD step 7254999 vol min/aver 0.349 load imb.: force 6.5% pme mesh/force 1.192 Step Time 7255000 14510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37808e+03 2.38450e+04 1.69435e+04 1.46879e+02 2.74915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36823e+04 -2.72736e+03 -1.47967e+05 6.00229e+02 -1.35713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50215e+04 -8.06919e+04 1.49820e+05 3.02919e+02 1.35337e+02 Constr. rmsd 3.21652e-06 DD step 7259999 vol min/aver 0.354 load imb.: force 5.6% pme mesh/force 1.217 Step Time 7260000 14520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47056e+03 2.41981e+04 1.69423e+04 1.75935e+02 2.92565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34719e+04 -1.74556e+03 -1.48938e+05 6.30834e+02 -1.34812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43390e+04 -8.04728e+04 1.49845e+05 2.99161e+02 8.29500e+02 Constr. rmsd 3.12943e-06 DD step 7264999 vol min/aver 0.359 load imb.: force 6.6% pme mesh/force 1.394 Step Time 7265000 14530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41156e+03 2.41409e+04 1.71319e+04 1.72797e+02 2.88030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33688e+04 -1.79409e+03 -1.49202e+05 5.54907e+02 -1.35073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45381e+04 -8.05346e+04 1.50027e+05 3.00257e+02 5.38528e+02 Constr. rmsd 3.24639e-06 DD step 7269999 vol min/aver 0.355 load imb.: force 7.5% pme mesh/force 1.200 Step Time 7270000 14540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48634e+03 2.38335e+04 1.68702e+04 1.49757e+02 2.80362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34964e+04 -2.05547e+03 -1.48521e+05 6.06460e+02 -1.35323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48335e+04 -8.04892e+04 1.49972e+05 3.01884e+02 -6.50175e+02 Constr. rmsd 3.16974e-06 DD step 7274999 vol min/aver 0.359 load imb.: force 8.9% pme mesh/force 1.245 Step Time 7275000 14550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43052e+03 2.40986e+04 1.70380e+04 1.65017e+02 2.84335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32197e+04 -2.36038e+03 -1.48750e+05 5.66619e+02 -1.35188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51896e+04 -7.99987e+04 1.50438e+05 3.03845e+02 -1.45715e+02 Constr. rmsd 3.25409e-06 DD step 7279999 vol min/aver 0.341 load imb.: force 4.5% pme mesh/force 1.214 Step Time 7280000 14560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22305e+03 2.43840e+04 1.69236e+04 1.77334e+02 2.79111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31081e+04 -2.02920e+03 -1.49095e+05 6.25075e+02 -1.35108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60111e+04 -7.90969e+04 1.50413e+05 3.08367e+02 -2.71388e+01 Constr. rmsd 3.24541e-06 DD step 7284999 vol min/aver 0.358 load imb.: force 4.8% pme mesh/force 1.208 Step Time 7285000 14570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49982e+03 2.37543e+04 1.69642e+04 1.57959e+02 2.83202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32860e+04 -1.94962e+03 -1.49046e+05 6.29845e+02 -1.35443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.60799e+04 -7.93632e+04 1.50455e+05 3.08746e+02 -9.46357e+01 Constr. rmsd 3.19993e-06 DD step 7289999 vol min/aver 0.353 load imb.: force 5.7% pme mesh/force 1.252 Step Time 7290000 14580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27216e+03 2.34646e+04 1.68429e+04 1.42690e+02 2.91516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31220e+04 -1.46546e+03 -1.49816e+05 6.52174e+02 -1.36114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46786e+04 -8.14356e+04 1.50545e+05 3.01031e+02 3.15600e+02 Constr. rmsd 3.11690e-06 DD step 7294999 vol min/aver 0.347 load imb.: force 6.3% pme mesh/force 1.210 Step Time 7295000 14590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22013e+03 2.42719e+04 1.68176e+04 1.74533e+02 2.87401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29958e+04 -2.19966e+03 -1.49127e+05 5.95687e+02 -1.35368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50079e+04 -8.03604e+04 1.50737e+05 3.02844e+02 -2.54716e+02 Constr. rmsd 3.21014e-06 DD step 7299999 vol min/aver 0.352 load imb.: force 8.5% pme mesh/force 1.167 Step Time 7300000 14600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28805e+03 2.38498e+04 1.67548e+04 1.41226e+02 2.87000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34208e+04 -1.82796e+03 -1.49726e+05 5.33630e+02 -1.36537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49572e+04 -8.15802e+04 1.51079e+05 3.02565e+02 3.79295e+02 Constr. rmsd 3.33951e-06 DD step 7304999 vol min/aver 0.371 load imb.: force 7.5% pme mesh/force 1.200 Step Time 7305000 14610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30007e+03 2.40887e+04 1.70450e+04 1.69393e+02 2.83971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35150e+04 -2.50902e+03 -1.48224e+05 5.63425e+02 -1.35241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.37797e+04 -8.14617e+04 1.51019e+05 2.96082e+02 -1.42966e+02 Constr. rmsd 3.20045e-06 DD step 7309999 vol min/aver 0.341 load imb.: force 5.5% pme mesh/force 1.281 Step Time 7310000 14620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44553e+03 2.41757e+04 1.71315e+04 1.72766e+02 2.84817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38306e+04 -2.29951e+03 -1.48465e+05 5.61549e+02 -1.35259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48433e+04 -8.04162e+04 1.51369e+05 3.01938e+02 -1.84256e+02 Constr. rmsd 3.02515e-06 DD step 7314999 vol min/aver 0.343 load imb.: force 6.7% pme mesh/force 1.251 Step Time 7315000 14630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42199e+03 2.38379e+04 1.70979e+04 1.75947e+02 2.82888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37158e+04 -1.44298e+03 -1.50148e+05 5.68831e+02 -1.36375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54328e+04 -8.09423e+04 1.51886e+05 3.05183e+02 4.62812e+02 Constr. rmsd 3.25493e-06 DD step 7319999 vol min/aver 0.301 load imb.: force 6.7% pme mesh/force 1.233 Step Time 7320000 14640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38183e+03 2.42067e+04 1.68819e+04 1.68506e+02 2.90020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33871e+04 -2.74677e+03 -1.48278e+05 5.96509e+02 -1.35277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53910e+04 -7.98856e+04 1.51842e+05 3.04953e+02 -2.50466e+02 Constr. rmsd 3.22513e-06 DD step 7324999 vol min/aver 0.325 load imb.: force 8.8% pme mesh/force 1.223 Step Time 7325000 14650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34061e+03 2.41889e+04 1.71483e+04 1.62473e+02 2.91157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36208e+04 -2.78909e+03 -1.47887e+05 6.57420e+02 -1.34887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45228e+04 -8.03646e+04 1.51836e+05 3.00173e+02 -4.17770e+02 Constr. rmsd 3.13845e-06 DD step 7329999 vol min/aver 0.330 load imb.: force 6.0% pme mesh/force 1.248 Step Time 7330000 14660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38368e+03 2.38812e+04 1.72014e+04 1.72210e+02 2.86880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34303e+04 -2.71903e+03 -1.47852e+05 5.72831e+02 -1.34921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49176e+04 -8.00037e+04 1.51923e+05 3.02347e+02 -2.15799e+02 Constr. rmsd 3.31758e-06 DD step 7334999 vol min/aver 0.325 load imb.: force 9.3% pme mesh/force 1.236 Step Time 7335000 14670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45884e+03 2.38251e+04 1.68972e+04 1.66723e+02 2.81560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35291e+04 -2.62205e+03 -1.47945e+05 6.22593e+02 -1.35310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53426e+04 -7.99675e+04 1.52164e+05 3.04687e+02 -1.01587e+02 Constr. rmsd 3.32205e-06 DD step 7339999 vol min/aver 0.336 load imb.: force 5.7% pme mesh/force 1.242 Step Time 7340000 14680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34683e+03 2.39579e+04 1.66626e+04 1.60373e+02 2.85625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32439e+04 -2.16544e+03 -1.48122e+05 6.04742e+02 -1.34942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53118e+04 -7.96304e+04 1.52144e+05 3.04517e+02 1.34773e+02 Constr. rmsd 3.10652e-06 DD step 7344999 vol min/aver 0.332 load imb.: force 6.9% pme mesh/force 1.249 Step Time 7345000 14690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35796e+03 2.40410e+04 1.69284e+04 2.18118e+02 2.74530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37202e+04 -2.59911e+03 -1.47763e+05 6.32120e+02 -1.35159e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49878e+04 -8.01713e+04 1.52354e+05 3.02733e+02 -4.41657e+02 Constr. rmsd 3.18976e-06 DD step 7349999 vol min/aver 0.352 load imb.: force 7.5% pme mesh/force 1.350 Step Time 7350000 14700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34395e+03 2.39885e+04 1.70879e+04 1.75576e+02 2.87432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32701e+04 -2.02559e+03 -1.49185e+05 5.55193e+02 -1.35455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45527e+04 -8.09027e+04 1.52569e+05 3.00338e+02 -8.62805e+01 Constr. rmsd 3.18408e-06 DD step 7354999 vol min/aver 0.319 load imb.: force 9.9% pme mesh/force 1.255 Step Time 7355000 14710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44326e+03 2.40034e+04 1.69345e+04 1.53616e+02 2.69469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39492e+04 -2.73566e+03 -1.47635e+05 5.62258e+02 -1.35528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44823e+04 -8.10460e+04 1.52526e+05 2.99950e+02 -3.69278e+02 Constr. rmsd 3.01086e-06 DD step 7359999 vol min/aver 0.350 load imb.: force 4.6% pme mesh/force 1.213 Step Time 7360000 14720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26153e+03 2.38484e+04 1.71498e+04 1.65564e+02 2.90328e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33121e+04 -1.95715e+03 -1.48662e+05 6.60402e+02 -1.34942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57084e+04 -7.92336e+04 1.52898e+05 3.06701e+02 -3.30542e+01 Constr. rmsd 3.30351e-06 DD step 7364999 vol min/aver 0.362 load imb.: force 6.5% pme mesh/force 1.233 Step Time 7365000 14730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41572e+03 2.40568e+04 1.70897e+04 1.88705e+02 2.79185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36439e+04 -2.30462e+03 -1.49290e+05 5.89132e+02 -1.36107e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47944e+04 -8.13126e+04 1.53180e+05 3.01669e+02 -2.95729e+02 Constr. rmsd 3.18854e-06 DD step 7369999 vol min/aver 0.347 load imb.: force 6.5% pme mesh/force 1.291 Step Time 7370000 14740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34960e+03 2.40090e+04 1.71204e+04 1.42523e+02 2.74836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36370e+04 -1.72983e+03 -1.48553e+05 5.87125e+02 -1.34963e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48475e+04 -8.01152e+04 1.53294e+05 3.01961e+02 4.13161e+02 Constr. rmsd 3.30768e-06 DD step 7374999 vol min/aver 0.360 load imb.: force 5.3% pme mesh/force 1.299 Step Time 7375000 14750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28547e+03 2.39805e+04 1.69705e+04 1.76535e+02 2.79473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35560e+04 -2.22379e+03 -1.49582e+05 5.74979e+02 -1.36579e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47295e+04 -8.18494e+04 1.53509e+05 3.01311e+02 1.73291e+02 Constr. rmsd 3.13539e-06 DD step 7379999 vol min/aver 0.370 load imb.: force 6.4% pme mesh/force 1.229 Step Time 7380000 14760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34985e+03 2.39836e+04 1.70794e+04 1.86773e+02 2.78349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34971e+04 -2.27512e+03 -1.47960e+05 5.69174e+02 -1.34780e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57641e+04 -7.90155e+04 1.53764e+05 3.07007e+02 -1.89688e+02 Constr. rmsd 3.33618e-06 DD step 7384999 vol min/aver 0.342 load imb.: force 6.0% pme mesh/force 1.225 Step Time 7385000 14770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34317e+03 2.39761e+04 1.72028e+04 1.87804e+02 2.77777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34768e+04 -2.46234e+03 -1.47897e+05 5.93704e+02 -1.34755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56865e+04 -7.90688e+04 1.53836e+05 3.06580e+02 -3.21278e+01 Constr. rmsd 3.30230e-06 DD step 7389999 vol min/aver 0.332 load imb.: force 8.8% pme mesh/force 1.244 Step Time 7390000 14780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46335e+03 2.42872e+04 1.71211e+04 1.85391e+02 2.84859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38330e+04 -2.57365e+03 -1.46998e+05 5.89608e+02 -1.33909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55279e+04 -7.83812e+04 1.53713e+05 3.05707e+02 -3.45421e+02 Constr. rmsd 3.20992e-06 DD step 7394999 vol min/aver 0.359 load imb.: force 6.2% pme mesh/force 1.217 Step Time 7395000 14790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50921e+03 2.41733e+04 1.69807e+04 1.80219e+02 2.85818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32091e+04 -1.93070e+03 -1.48977e+05 6.30779e+02 -1.34785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47381e+04 -8.00464e+04 1.53829e+05 3.01359e+02 -2.64293e+00 Constr. rmsd 3.24383e-06 DD step 7399999 vol min/aver 0.334 load imb.: force 7.8% pme mesh/force 1.289 Step Time 7400000 14800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40139e+03 2.39855e+04 1.70382e+04 1.80986e+02 2.83472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34253e+04 -2.33434e+03 -1.47887e+05 5.97376e+02 -1.34608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53451e+04 -7.92632e+04 1.53816e+05 3.04701e+02 -7.08350e+02 Constr. rmsd 3.16356e-06 DD step 7404999 vol min/aver 0.332 load imb.: force 7.4% pme mesh/force 1.243 Step Time 7405000 14810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35996e+03 2.39632e+04 1.68621e+04 1.66296e+02 2.80139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35749e+04 -2.35184e+03 -1.48814e+05 6.10172e+02 -1.35978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53213e+04 -8.06567e+04 1.54446e+05 3.04569e+02 -1.22263e+01 Constr. rmsd 3.20063e-06 DD step 7409999 vol min/aver 0.330 load imb.: force 6.0% pme mesh/force 1.240 Step Time 7410000 14820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33120e+03 2.38829e+04 1.69413e+04 1.80844e+02 2.82866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32859e+04 -2.38379e+03 -1.48546e+05 5.56706e+02 -1.35494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43410e+04 -8.11532e+04 1.54742e+05 2.99172e+02 5.86249e+01 Constr. rmsd 3.15355e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7414999 vol min/aver 0.340! load imb.: force 7.6% pme mesh/force 1.226 Step Time 7415000 14830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32001e+03 2.35855e+04 1.68747e+04 1.76066e+02 2.80070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36330e+04 -2.02519e+03 -1.48426e+05 5.91477e+02 -1.35736e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51154e+04 -8.06204e+04 1.54616e+05 3.03436e+02 -5.49317e+01 Constr. rmsd 3.23399e-06 DD step 7419999 vol min/aver 0.361 load imb.: force 6.6% pme mesh/force 1.162 Step Time 7420000 14840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27956e+03 2.42818e+04 1.67511e+04 1.72492e+02 2.79582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34928e+04 -2.56819e+03 -1.48188e+05 5.60865e+02 -1.35407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49407e+04 -8.04663e+04 1.54838e+05 3.02474e+02 -5.88390e+00 Constr. rmsd 3.15360e-06 DD step 7424999 vol min/aver 0.436 load imb.: force 6.6% pme mesh/force 1.198 Step Time 7425000 14850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47987e+03 2.39299e+04 1.71180e+04 1.51629e+02 2.73711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34702e+04 -2.61937e+03 -1.47988e+05 5.37737e+02 -1.35123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48406e+04 -8.02826e+04 1.54982e+05 3.01923e+02 -1.32860e+02 Constr. rmsd 3.17889e-06 DD step 7429999 vol min/aver 0.439 load imb.: force 16.1% pme mesh/force 1.183 Step Time 7430000 14860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33303e+03 2.34351e+04 1.68875e+04 1.68121e+02 2.89382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34139e+04 -2.06752e+03 -1.48612e+05 5.71838e+02 -1.35804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.41825e+04 -8.16211e+04 1.54998e+05 2.98300e+02 2.87014e+02 Constr. rmsd 3.00740e-06 DD step 7434999 vol min/aver 0.407 load imb.: force 5.2% pme mesh/force 1.359 Step Time 7435000 14870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46313e+03 2.40459e+04 1.70467e+04 2.08990e+02 2.97375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36149e+04 -2.43386e+03 -1.47747e+05 5.69428e+02 -1.34488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57434e+04 -7.87447e+04 1.55402e+05 3.06893e+02 3.97519e+02 Constr. rmsd 3.33543e-06 DD step 7439999 vol min/aver 0.423 load imb.: force 6.1% pme mesh/force 1.236 Step Time 7440000 14880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46259e+03 2.40168e+04 1.69967e+04 2.01293e+02 2.84695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35712e+04 -2.31240e+03 -1.48226e+05 5.87372e+02 -1.34998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59014e+04 -7.90969e+04 1.55251e+05 3.07763e+02 -1.26185e+02 Constr. rmsd 3.32828e-06 DD step 7444999 vol min/aver 0.396 load imb.: force 6.1% pme mesh/force 1.268 Step Time 7445000 14890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28590e+03 2.39691e+04 1.68495e+04 1.96628e+02 2.86197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33692e+04 -2.14295e+03 -1.48731e+05 5.73822e+02 -1.35506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49277e+04 -8.05786e+04 1.55381e+05 3.02402e+02 -1.34485e+02 Constr. rmsd 3.20273e-06 DD step 7449999 vol min/aver 0.399 load imb.: force 8.4% pme mesh/force 1.227 Step Time 7450000 14900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43088e+03 2.36705e+04 1.67714e+04 1.92233e+02 2.94789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31790e+04 -1.98360e+03 -1.49506e+05 5.66349e+02 -1.36090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54216e+04 -8.06680e+04 1.55898e+05 3.05121e+02 3.02361e+02 Constr. rmsd 3.21765e-06 DD step 7454999 vol min/aver 0.396 load imb.: force 6.9% pme mesh/force 1.183 Step Time 7455000 14910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24754e+03 2.37524e+04 1.70129e+04 1.68704e+02 2.77629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32539e+04 -2.51412e+03 -1.48126e+05 5.96188e+02 -1.35340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47548e+04 -8.05856e+04 1.55856e+05 3.01450e+02 -1.29120e+02 Constr. rmsd 3.07048e-06 DD step 7459999 vol min/aver 0.433 load imb.: force 6.5% pme mesh/force 1.237 Step Time 7460000 14920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48975e+03 2.39560e+04 1.70107e+04 1.44665e+02 2.82687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36500e+04 -2.77660e+03 -1.48248e+05 5.46647e+02 -1.35700e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53311e+04 -8.03693e+04 1.56112e+05 3.04624e+02 -2.79832e+00 Constr. rmsd 3.15122e-06 DD step 7464999 vol min/aver 0.428 load imb.: force 7.3% pme mesh/force 1.223 Step Time 7465000 14930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39441e+03 2.40924e+04 1.70171e+04 1.89756e+02 2.88702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32513e+04 -1.76202e+03 -1.48976e+05 5.95290e+02 -1.34814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51762e+04 -7.96373e+04 1.56241e+05 3.03771e+02 1.02722e+02 Constr. rmsd 3.25517e-06 DD step 7469999 vol min/aver 0.442 load imb.: force 6.9% pme mesh/force 1.448 Step Time 7470000 14940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39866e+03 2.42569e+04 1.69610e+04 1.96047e+02 2.72174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37452e+04 -2.49231e+03 -1.47985e+05 5.60020e+02 -1.35128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54751e+04 -7.96528e+04 1.56354e+05 3.05416e+02 -2.49485e+02 Constr. rmsd 3.13754e-06 DD step 7474999 vol min/aver 0.329 load imb.: force 7.0% pme mesh/force 1.230 Step Time 7475000 14950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45995e+03 2.41888e+04 1.69625e+04 1.61086e+02 2.89403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.29816e+04 -2.79809e+03 -1.47911e+05 5.69603e+02 -1.34454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50509e+04 -7.94035e+04 1.56503e+05 3.03081e+02 -6.12679e+01 Constr. rmsd 3.25869e-06 DD step 7479999 vol min/aver 0.332 load imb.: force 5.5% pme mesh/force 1.278 Step Time 7480000 14960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34445e+03 2.39089e+04 1.70100e+04 1.72288e+02 2.83691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36783e+04 -2.11208e+03 -1.48250e+05 5.23470e+02 -1.35244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47648e+04 -8.04795e+04 1.56504e+05 3.01506e+02 3.38732e+02 Constr. rmsd 3.27365e-06 DD step 7484999 vol min/aver 0.363 load imb.: force 5.9% pme mesh/force 1.217 Step Time 7485000 14970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27239e+03 2.38434e+04 1.72144e+04 1.74872e+02 3.01210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35338e+04 -1.93098e+03 -1.49009e+05 5.88833e+02 -1.35368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52411e+04 -8.01270e+04 1.56783e+05 3.04128e+02 1.39657e+02 Constr. rmsd 3.09557e-06 DD step 7489999 vol min/aver 0.310 load imb.: force 7.9% pme mesh/force 1.187 Step Time 7490000 14980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42523e+03 2.39033e+04 1.68117e+04 1.29703e+02 2.81542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39921e+04 -2.51981e+03 -1.47583e+05 5.89765e+02 -1.35420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51097e+04 -8.03104e+04 1.56962e+05 3.03404e+02 9.15877e+01 Constr. rmsd 3.13320e-06 DD step 7494999 vol min/aver 0.367 load imb.: force 5.3% pme mesh/force 1.197 Step Time 7495000 14990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24664e+03 2.37626e+04 1.69620e+04 1.55845e+02 2.76978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34781e+04 -1.60179e+03 -1.49540e+05 5.82339e+02 -1.36141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48676e+04 -8.12733e+04 1.57011e+05 3.02071e+02 4.29428e+02 Constr. rmsd 3.05839e-06 DD step 7499999 vol min/aver 0.380 load imb.: force 6.2% pme mesh/force 1.238 Step Time 7500000 15000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42190e+03 2.41644e+04 1.71042e+04 1.84369e+02 2.80975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39756e+04 -2.23176e+03 -1.47900e+05 6.01438e+02 -1.34822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54160e+04 -7.94055e+04 1.57282e+05 3.05091e+02 -4.09763e+02 Constr. rmsd 3.34575e-06 DD step 7504999 vol min/aver 0.330 load imb.: force 6.1% pme mesh/force 1.484 Step Time 7505000 15010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33135e+03 2.42536e+04 1.69256e+04 1.68775e+02 2.92850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35119e+04 -2.61084e+03 -1.47644e+05 6.15031e+02 -1.34544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52607e+04 -7.92834e+04 1.57358e+05 3.04236e+02 2.48892e+02 Constr. rmsd 3.20758e-06 DD step 7509999 vol min/aver 0.341 load imb.: force 6.9% pme mesh/force 1.280 Step Time 7510000 15020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19694e+03 2.38442e+04 1.68827e+04 1.62753e+02 2.91390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.31358e+04 -2.30303e+03 -1.48299e+05 6.03587e+02 -1.35133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58026e+04 -7.93308e+04 1.57375e+05 3.07219e+02 -3.17014e+01 Constr. rmsd 3.26909e-06 DD step 7514999 vol min/aver 0.339 load imb.: force 5.8% pme mesh/force 1.246 Step Time 7515000 15030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45371e+03 2.41147e+04 1.69785e+04 1.66970e+02 2.84663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37932e+04 -2.63064e+03 -1.47958e+05 5.78996e+02 -1.35242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49893e+04 -8.02531e+04 1.57912e+05 3.02742e+02 -4.14378e+02 Constr. rmsd 3.04900e-06 DD step 7519999 vol min/aver 0.410 load imb.: force 7.9% pme mesh/force 1.237 Step Time 7520000 15040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34468e+03 2.38121e+04 1.68704e+04 1.63842e+02 2.84498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37568e+04 -2.56431e+03 -1.48009e+05 5.79915e+02 -1.35714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55166e+04 -8.01979e+04 1.57839e+05 3.05645e+02 -8.54018e+01 Constr. rmsd 3.18831e-06 DD step 7524999 vol min/aver 0.360 load imb.: force 7.2% pme mesh/force 1.233 Step Time 7525000 15050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60749e+03 2.39967e+04 1.68806e+04 1.57714e+02 2.82110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38542e+04 -1.20953e+03 -1.48756e+05 5.69016e+02 -1.34787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57465e+04 -7.90406e+04 1.57962e+05 3.06910e+02 3.81128e+02 Constr. rmsd 3.29750e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7529999 vol min/aver 0.297! load imb.: force 7.7% pme mesh/force 1.231 Step Time 7530000 15060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47878e+03 2.40038e+04 1.70893e+04 1.68788e+02 2.81030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36767e+04 -1.75736e+03 -1.49220e+05 5.87695e+02 -1.35515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50438e+04 -8.04715e+04 1.58253e+05 3.03042e+02 7.23358e+01 Constr. rmsd 3.12637e-06 DD step 7534999 vol min/aver 0.322 load imb.: force 7.5% pme mesh/force 1.212 Step Time 7535000 15070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20854e+03 2.41167e+04 1.68268e+04 1.79222e+02 2.76300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36352e+04 -2.32527e+03 -1.48295e+05 5.62077e+02 -1.35599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54489e+04 -8.01505e+04 1.58355e+05 3.05272e+02 2.31209e+02 Constr. rmsd 3.33129e-06 DD step 7539999 vol min/aver 0.333 load imb.: force 6.3% pme mesh/force 1.200 Step Time 7540000 15080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35853e+03 2.39910e+04 1.70646e+04 1.48675e+02 2.89967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34473e+04 -1.92187e+03 -1.48727e+05 5.62284e+02 -1.35072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.42919e+04 -8.07798e+04 1.58616e+05 2.98902e+02 1.90051e+02 Constr. rmsd 3.01426e-06 DD step 7544999 vol min/aver 0.323 load imb.: force 6.6% pme mesh/force 1.293 Step Time 7545000 15090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24164e+03 2.39060e+04 1.71231e+04 1.51071e+02 2.79543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35621e+04 -2.31883e+03 -1.48194e+05 5.54727e+02 -1.35303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53645e+04 -7.99387e+04 1.58626e+05 3.04807e+02 -2.64870e+01 Constr. rmsd 3.34075e-06 DD step 7549999 vol min/aver 0.310 load imb.: force 7.3% pme mesh/force 1.235 Step Time 7550000 15100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33200e+03 2.39580e+04 1.69544e+04 1.78737e+02 2.82704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34349e+04 -2.39213e+03 -1.48584e+05 5.67809e+02 -1.35593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52349e+04 -8.03585e+04 1.58824e+05 3.04094e+02 -9.13841e+01 Constr. rmsd 3.22838e-06 DD step 7554999 vol min/aver 0.301 load imb.: force 7.6% pme mesh/force 1.208 Step Time 7555000 15110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33846e+03 2.38712e+04 1.70242e+04 1.54582e+02 2.85363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34420e+04 -2.43999e+03 -1.48079e+05 5.93643e+02 -1.35125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47803e+04 -8.03446e+04 1.58954e+05 3.01591e+02 -2.06248e+01 Constr. rmsd 3.16154e-06 DD step 7559999 vol min/aver 0.404 load imb.: force 4.7% pme mesh/force 1.235 Step Time 7560000 15120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39500e+03 2.39033e+04 1.69196e+04 1.68603e+02 2.72816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32213e+04 -2.01715e+03 -1.48654e+05 5.98489e+02 -1.35179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54775e+04 -7.97015e+04 1.59243e+05 3.05429e+02 -6.81686e+02 Constr. rmsd 3.19585e-06 DD step 7564999 vol min/aver 0.302 load imb.: force 4.4% pme mesh/force 1.227 Step Time 7565000 15130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34256e+03 2.39782e+04 1.69864e+04 1.88000e+02 2.84330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37686e+04 -2.06059e+03 -1.47650e+05 5.79939e+02 -1.34560e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.62835e+04 -7.82770e+04 1.59217e+05 3.09867e+02 -2.02351e+01 Constr. rmsd 3.50395e-06 DD step 7569999 vol min/aver 0.310 load imb.: force 9.0% pme mesh/force 1.218 Step Time 7570000 15140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40574e+03 2.39889e+04 1.68045e+04 1.64296e+02 2.79147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34230e+04 -2.29129e+03 -1.48859e+05 5.52044e+02 -1.35866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51109e+04 -8.07553e+04 1.59508e+05 3.03411e+02 2.19660e+00 Constr. rmsd 3.07091e-06 DD step 7574999 vol min/aver 0.312 load imb.: force 5.5% pme mesh/force 1.239 Step Time 7575000 15150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43723e+03 2.38502e+04 1.66110e+04 1.95340e+02 2.82839e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33690e+04 -2.35839e+03 -1.48201e+05 5.86473e+02 -1.35419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52055e+04 -8.02138e+04 1.59467e+05 3.03932e+02 -4.93553e+01 Constr. rmsd 3.09469e-06 DD step 7579999 vol min/aver 0.318 load imb.: force 17.3% pme mesh/force 1.188 Step Time 7580000 15160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35900e+03 2.39271e+04 1.69146e+04 1.64482e+02 2.77595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37048e+04 -1.75668e+03 -1.48098e+05 5.91042e+02 -1.34827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52946e+04 -7.95323e+04 1.59555e+05 3.04423e+02 1.58093e+02 Constr. rmsd 3.18777e-06 DD step 7584999 vol min/aver 0.344 load imb.: force 10.2% pme mesh/force 1.188 Step Time 7585000 15170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36946e+03 2.42456e+04 1.68485e+04 1.67208e+02 2.89133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37994e+04 -2.11753e+03 -1.47649e+05 6.11934e+02 -1.34432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56227e+04 -7.88096e+04 1.59778e+05 3.06229e+02 2.55446e+02 Constr. rmsd 3.19218e-06 DD step 7589999 vol min/aver 0.314 load imb.: force 6.1% pme mesh/force 1.203 Step Time 7590000 15180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48131e+03 2.42514e+04 1.68897e+04 1.67870e+02 2.68420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37442e+04 -2.39598e+03 -1.47989e+05 5.96701e+02 -1.35058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47285e+04 -8.03291e+04 1.60162e+05 3.01306e+02 -6.75055e+02 Constr. rmsd 3.20281e-06 DD step 7594999 vol min/aver 0.327 load imb.: force 10.7% pme mesh/force 1.240 Step Time 7595000 15190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24815e+03 2.41684e+04 1.68260e+04 1.57915e+02 2.83380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37263e+04 -2.96072e+03 -1.47114e+05 5.83558e+02 -1.34983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45105e+04 -8.04727e+04 1.60177e+05 3.00105e+02 1.39849e+02 Constr. rmsd 3.10145e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7599999 vol min/aver 0.284! load imb.: force 9.1% pme mesh/force 1.218 Step Time 7600000 15200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34862e+03 2.42960e+04 1.67618e+04 1.86543e+02 2.85616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34072e+04 -2.53976e+03 -1.47945e+05 5.88541e+02 -1.34854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54352e+04 -7.94187e+04 1.60389e+05 3.05196e+02 -1.36196e+02 Constr. rmsd 3.16860e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7604999 vol min/aver 0.282! load imb.: force 6.9% pme mesh/force 1.183 Step Time 7605000 15210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31473e+03 2.38112e+04 1.68811e+04 1.49905e+02 2.79883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37930e+04 -2.05066e+03 -1.48790e+05 5.65099e+02 -1.36112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50147e+04 -8.10977e+04 1.60680e+05 3.02882e+02 -1.18406e+02 Constr. rmsd 3.15486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7609999 vol min/aver 0.283! load imb.: force 6.4% pme mesh/force 1.240 Step Time 7610000 15220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28699e+03 2.38646e+04 1.69757e+04 1.68863e+02 2.82440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36713e+04 -2.29523e+03 -1.48892e+05 5.76345e+02 -1.36162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48739e+04 -8.12879e+04 1.60776e+05 3.02106e+02 1.24917e+02 Constr. rmsd 3.14084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7614999 vol min/aver 0.277! load imb.: force 8.8% pme mesh/force 1.213 Step Time 7615000 15230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29153e+03 2.37182e+04 1.70506e+04 1.45767e+02 2.83247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39268e+04 -2.43025e+03 -1.47920e+05 5.45948e+02 -1.35693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44570e+04 -8.12356e+04 1.60737e+05 2.99811e+02 -1.35428e+02 Constr. rmsd 3.11509e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7619999 vol min/aver 0.294! load imb.: force 7.1% pme mesh/force 1.169 Step Time 7620000 15240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30584e+03 2.42192e+04 1.69813e+04 1.57097e+02 2.86272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37221e+04 -2.44123e+03 -1.48392e+05 5.74141e+02 -1.35455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43529e+04 -8.11021e+04 1.61110e+05 2.99238e+02 2.71933e+01 Constr. rmsd 3.27819e-06 DD step 7624999 vol min/aver 0.300 load imb.: force 6.6% pme mesh/force 1.256 Step Time 7625000 15250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22660e+03 2.41305e+04 1.70098e+04 1.45683e+02 2.76279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38774e+04 -3.07119e+03 -1.47545e+05 5.53267e+02 -1.35665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55307e+04 -8.01341e+04 1.61404e+05 3.05722e+02 2.17685e+01 Constr. rmsd 3.10820e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7629999 vol min/aver 0.314! load imb.: force 6.5% pme mesh/force 1.223 Step Time 7630000 15260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61431e+03 2.40914e+04 1.71742e+04 1.43735e+02 2.72721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38211e+04 -2.28733e+03 -1.49082e+05 5.93672e+02 -1.35846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52103e+04 -8.06356e+04 1.61539e+05 3.03959e+02 -2.32725e+02 Constr. rmsd 3.23273e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7634999 vol min/aver 0.287! load imb.: force 8.4% pme mesh/force 1.260 Step Time 7635000 15270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42940e+03 2.36472e+04 1.71795e+04 1.55350e+02 2.70215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.39597e+04 -1.75240e+03 -1.48967e+05 5.61010e+02 -1.36005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43193e+04 -8.16853e+04 1.61580e+05 2.99053e+02 -2.30694e+02 Constr. rmsd 3.26364e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7639999 vol min/aver 0.290! load imb.: force 6.0% pme mesh/force 1.223 Step Time 7640000 15280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28633e+03 2.41737e+04 1.72563e+04 1.78388e+02 2.89997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.41016e+04 -2.51470e+03 -1.47701e+05 5.38843e+02 -1.34984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53902e+04 -7.95934e+04 1.61579e+05 3.04948e+02 -3.51077e+02 Constr. rmsd 3.31161e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7644999 vol min/aver 0.279! load imb.: force 6.6% pme mesh/force 1.181 Step Time 7645000 15290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39766e+03 2.39689e+04 1.69149e+04 1.49843e+02 2.86064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.36064e+04 -2.07352e+03 -1.48507e+05 5.69652e+02 -1.35325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50872e+04 -8.02379e+04 1.61855e+05 3.03281e+02 6.74350e+01 Constr. rmsd 3.11464e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7649999 vol min/aver 0.289! load imb.: force 7.3% pme mesh/force 1.202 Step Time 7650000 15300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29507e+03 2.39037e+04 1.69623e+04 1.50190e+02 2.82821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37660e+04 -2.26511e+03 -1.48145e+05 6.03404e+02 -1.35433e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.43275e+04 -8.11054e+04 1.62036e+05 2.99098e+02 -3.31960e+02 Constr. rmsd 3.07494e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7654999 vol min/aver 0.292! load imb.: force 8.1% pme mesh/force 1.169 Step Time 7655000 15310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47430e+03 2.35869e+04 1.69689e+04 1.52204e+02 2.75988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.38274e+04 -1.82870e+03 -1.49315e+05 6.15326e+02 -1.36413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49298e+04 -8.14834e+04 1.62214e+05 3.02414e+02 1.24360e+02 Constr. rmsd 3.23811e-06 DD step 7659999 vol min/aver 0.300 load imb.: force 7.0% pme mesh/force 1.215 Step Time 7660000 15320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44943e+03 2.38074e+04 1.69260e+04 1.77425e+02 2.77384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.33452e+04 -2.36685e+03 -1.48497e+05 5.85046e+02 -1.35489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44962e+04 -8.09933e+04 1.62227e+05 3.00027e+02 3.32005e+01 Constr. rmsd 3.22725e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 7664999 vol min/aver 0.289! load imb.: force 6.1% pme mesh/force 1.187 Step Time 7665000 15330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38869e+03 2.41031e+04 1.70362e+04 1.71050e+02 2.88277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35224e+04 -2.50184e+03 -1.48865e+05 5.59229e+02 -1.35748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50276e+04 -8.07202e+04 1.62612e+05 3.02952e+02 1.44252e+02 Constr. rmsd 3.23751e-06 DD step 7669999 vol min/aver 0.303 load imb.: force 8.1% pme mesh/force 1.147 Step Time 7670000 15340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39252e+03 2.36743e+04 1.68592e+04 2.10089e+02 2.69295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.37296e+04 -1.72631e+03 -1.49326e+05 5.54946e+02 -1.36398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55924e+04 -8.08055e+04 1.62588e+05 3.06062e+02 4.42691e+02 Constr. rmsd 3.29749e-06 DD step 7674999 vol min/aver 0.301 load imb.: force 6.9% pme mesh/force 1.258 Step Time 7675000 15350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40590e+03 2.38918e+04 1.68849e+04 1.79022e+02 2.76642e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.34256e+04 -2.22253e+03 -1.49387e+05 5.85313e+02 -1.36322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46275e+04 -8.16943e+04 1.63008e+05 3.00750e+02 -5.85096e+01 Constr. rmsd 3.21415e-06 DD step 7679999 vol min/aver 0.283 load imb.: force 8.1% pme mesh/force 1.227 Step Time 7680000 15360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37392e+03 2.38109e+04 1.69537e+04 1.54996e+02 2.82786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.32595e+04 -2.68081e+03 -1.48438e+05 5.56334e+02 -1.35701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55970e+04 -8.01038e+04 1.63032e+05 3.06087e+02 2.93689e+02 Constr. rmsd 3.20829e-06 DD step 7684999 vol min/aver 0.302 load imb.: force 6.5% pme mesh/force 1.189 Step Time 7685000 15370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27888e+03 2.37501e+04 1.70466e+04 1.34178e+02 2.93591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.35263e+04 -2.33850e+03 -1.49020e+05 5.86155e+02 -1.36153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51736e+04 -8.09795e+04 1.63007e+05 3.03756e+02 1.99150e+01 Constr. rmsd 3.11889e-06