:-) 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/7829464/step_3 Process ID: 69162 Command line: gmx_mpi mdrun -deffnm equil_3 -v -dlb yes 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 320 cores, 320 logical cores Cores per node: 80 Logical cores per node: 80 Hardware detected on host c1-25 (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: Only logical processor count ++++ 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 1 Input Parameters: integrator = md tinit = 0 dt = 0.001 nsteps = 125000 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = -72089989 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 5000 nstfout = 5000 nstlog = 1000 nstcalcenergy = 100 nstenergy = 1000 nstxout-compressed = 5000 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 = Berendsen nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = Berendsen 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 = COM posres-com (3): posres-com[0]= 4.39050e-01 posres-com[1]= 4.48383e-01 posres-com[2]= 7.61294e-01 posres-comB (3): posres-comB[0]= 4.39050e-01 posres-comB[1]= 4.48383e-01 posres-comB[2]= 7.61294e-01 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: 24717 20223 ref-t: 296 296 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 1.251 Initializing Domain Decomposition on 80 ranks Dynamic load balancing: on Using update groups, nr 7451, average size 2.7 atoms, max. radius 0.139 nm Minimum cell size due to atom displacement: 0.407 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.418 nm, LJ-14, atoms 10151 10160 multi-body bonded interactions: 0.418 nm, Proper Dih., atoms 10151 10160 Minimum cell size due to bonded interactions: 0.460 nm Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Guess for relative PME load: 0.19 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 0.575 nm The maximum allowed number of cells is: X 8 Y 8 Z 14 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 0.859 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.68 Y 0.68 Z 0.40 The maximum allowed distance for atom groups involved in interactions is: non-bonded interactions 1.529 nm two-body bonded interactions (-rdd) 1.529 nm multi-body bonded interactions (-rdd) 0.859 nm Using two step summing over 4 groups of on average 16.0 ranks Using 80 MPI processes Non-default thread affinity set, disabling internal thread affinity Using 1 OpenMP thread per MPI process 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 1125 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1125 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1125 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 0.051 nm, rlist 1.251 nm inner list: updated every 46 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 0.187 nm, rlist 1.387 nm inner list: updated every 46 steps, buffer 0.088 nm, rlist 1.288 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 6240 ++++ 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 ++++ H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 (1984) pp. 3684-3690 -------- -------- --- Thank You --- -------- -------- There are: 20433 Atoms Atom distribution over 64 domains: av 319 stddev 45 min 165 max 363 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 Thu Mar 9 09:34:31 2023 Step Time 0 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47400e+03 2.40301e+04 1.79265e+04 1.73513e+02 3.34779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.67302e+04 -1.52258e+03 -2.56393e+05 1.04008e+03 1.35323e-03 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.23566e+01 -1.40101e+05 5.53699e+04 -8.47310e+04 -8.47289e+04 Temperature Pressure (bar) Constr. rmsd 2.96372e+02 -5.35178e+02 1.40580e-06 DD step 99 vol min/aver 1.000 load imb.: force 18.9% pme mesh/force 3.003 DD load balancing is limited by minimum cell size in dimension Z DD step 999 vol min/aver 0.658! load imb.: force 8.5% pme mesh/force 0.928 Step Time 1000 1.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52663e+03 2.43057e+04 1.78731e+04 1.91948e+02 3.34644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63955e+04 -1.53057e+03 -2.56860e+05 1.00078e+03 2.00636e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.10442e+02 -1.40620e+05 5.57064e+04 -8.49141e+04 -8.47301e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 -7.69889e+02 1.41874e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 1999 vol min/aver 0.714! load imb.: force 7.1% pme mesh/force 0.963 Step Time 2000 2.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50973e+03 2.43367e+04 1.79090e+04 1.83370e+02 3.46317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66988e+04 -1.95344e+03 -2.56432e+05 1.00613e+03 2.72545e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.23068e+02 -1.40128e+05 5.50104e+04 -8.51173e+04 -8.47340e+04 Temperature Pressure (bar) Constr. rmsd 2.94447e+02 -3.95606e+02 1.38958e-06 DD step 2999 vol min/aver 0.702 load imb.: force 6.8% pme mesh/force 0.925 Step Time 3000 3.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50760e+03 2.45312e+04 1.78797e+04 1.57760e+02 3.35563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63672e+04 -1.90723e+03 -2.56675e+05 1.02770e+03 3.90050e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.15181e+02 -1.40602e+05 5.53181e+04 -8.52835e+04 -8.47497e+04 Temperature Pressure (bar) Constr. rmsd 2.96094e+02 -3.77349e+02 1.41389e-06 DD step 3999 vol min/aver 0.712 load imb.: force 5.8% pme mesh/force 0.932 Step Time 4000 4.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41984e+03 2.44422e+04 1.78923e+04 1.94991e+02 3.30296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64547e+04 -2.07558e+03 -2.56387e+05 9.53847e+02 4.09530e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.49282e+02 -1.40612e+05 5.52383e+04 -8.53736e+04 -8.47522e+04 Temperature Pressure (bar) Constr. rmsd 2.95667e+02 -7.06977e+02 1.41711e-06 DD step 4999 vol min/aver 0.776 load imb.: force 9.7% pme mesh/force 0.932 Step Time 5000 5.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52864e+03 2.46058e+04 1.79596e+04 1.83875e+02 3.33893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64554e+04 -2.41428e+03 -2.55876e+05 9.42151e+02 4.53780e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.25082e+02 -1.40106e+05 5.45700e+04 -8.55357e+04 -8.47559e+04 Temperature Pressure (bar) Constr. rmsd 2.92090e+02 -5.13517e+02 1.39511e-06 DD step 5999 vol min/aver 0.705 load imb.: force 6.0% pme mesh/force 0.921 Step Time 6000 6.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50236e+03 2.42657e+04 1.80688e+04 1.80967e+02 3.51565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.67514e+04 -1.91861e+03 -2.57457e+05 1.02089e+03 5.22723e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.24108e+02 -1.40893e+05 5.52668e+04 -8.56266e+04 -8.47762e+04 Temperature Pressure (bar) Constr. rmsd 2.95820e+02 -2.61577e+02 1.39445e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 6999 vol min/aver 0.704! load imb.: force 5.2% pme mesh/force 0.927 Step Time 7000 7.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54898e+03 2.45512e+04 1.80946e+04 1.86809e+02 3.43969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65836e+04 -2.18277e+03 -2.57085e+05 1.02208e+03 5.66327e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.47311e+02 -1.40636e+05 5.48497e+04 -8.57868e+04 -8.47803e+04 Temperature Pressure (bar) Constr. rmsd 2.93587e+02 -5.07218e+02 1.40042e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 7999 vol min/aver 0.674! load imb.: force 8.2% pme mesh/force 0.920 Step Time 8000 8.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45934e+03 2.44581e+04 1.78462e+04 1.92886e+02 3.49653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66576e+04 -2.37050e+03 -2.57016e+05 9.56845e+02 5.94254e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.49317e+02 -1.41110e+05 5.52344e+04 -8.58757e+04 -8.47895e+04 Temperature Pressure (bar) Constr. rmsd 2.95646e+02 -4.67444e+02 1.41327e-06 DD step 8999 vol min/aver 0.692 load imb.: force 6.4% pme mesh/force 0.936 Step Time 9000 9.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59029e+03 2.41905e+04 1.78185e+04 2.02883e+02 3.29274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63704e+04 -1.82960e+03 -2.57547e+05 9.96353e+02 4.92309e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.08931e+02 -1.41757e+05 5.56977e+04 -8.60594e+04 -8.48105e+04 Temperature Pressure (bar) Constr. rmsd 2.98126e+02 -4.40196e+02 1.40889e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9999 vol min/aver 0.713! load imb.: force 5.5% pme mesh/force 0.922 Step Time 10000 10.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55649e+03 2.44168e+04 1.79120e+04 1.86240e+02 3.37869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65513e+04 -2.14383e+03 -2.57081e+05 1.01229e+03 5.68117e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.22178e+02 -1.41032e+05 5.49266e+04 -8.61057e+04 -8.48075e+04 Temperature Pressure (bar) Constr. rmsd 2.93999e+02 -7.61723e+02 1.42463e-06 DD step 10999 vol min/aver 0.732 load imb.: force 12.5% pme mesh/force 0.913 Step Time 11000 11.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45029e+03 2.45412e+04 1.77655e+04 1.50748e+02 3.42505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66697e+04 -2.14627e+03 -2.57381e+05 1.01058e+03 6.69990e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.07636e+02 -1.41340e+05 5.51609e+04 -8.61789e+04 -8.48199e+04 Temperature Pressure (bar) Constr. rmsd 2.95253e+02 -3.05091e+02 1.41008e-06 DD step 11999 vol min/aver 0.701 load imb.: force 6.1% pme mesh/force 0.921 Step Time 12000 12.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38038e+03 2.44886e+04 1.79299e+04 1.77982e+02 3.37113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63122e+04 -1.47490e+03 -2.57706e+05 9.80139e+02 6.28051e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.48983e+02 -1.41329e+05 5.51275e+04 -8.62016e+04 -8.48378e+04 Temperature Pressure (bar) Constr. rmsd 2.95074e+02 -8.65760e+01 1.38563e-06 DD step 12999 vol min/aver 0.723 load imb.: force 6.7% pme mesh/force 0.907 Step Time 13000 13.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70083e+03 2.43988e+04 1.77877e+04 1.62728e+02 3.30693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65094e+04 -1.79398e+03 -2.57463e+05 9.71026e+02 6.61455e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.32455e+02 -1.41221e+05 5.49878e+04 -8.62329e+04 -8.48417e+04 Temperature Pressure (bar) Constr. rmsd 2.94326e+02 -1.87629e+02 1.37131e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13999 vol min/aver 0.686! load imb.: force 6.5% pme mesh/force 0.899 Step Time 14000 14.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29991e+03 2.46625e+04 1.77594e+04 1.91213e+02 3.34474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64387e+04 -2.30537e+03 -2.56906e+05 9.68814e+02 6.58143e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.29289e+02 -1.41351e+05 5.50920e+04 -8.62589e+04 -8.48517e+04 Temperature Pressure (bar) Constr. rmsd 2.94884e+02 -3.36170e+02 1.37996e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14999 vol min/aver 0.698! load imb.: force 8.3% pme mesh/force 0.921 Step Time 15000 15.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54743e+03 2.40482e+04 1.77044e+04 1.67704e+02 3.35140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65892e+04 -2.28741e+03 -2.56840e+05 9.48313e+02 7.86580e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.26143e+02 -1.41566e+05 5.52759e+04 -8.62901e+04 -8.48757e+04 Temperature Pressure (bar) Constr. rmsd 2.95868e+02 -1.20656e+02 1.41935e-06 DD step 15999 vol min/aver 0.705 load imb.: force 7.7% pme mesh/force 0.896 Step Time 16000 16.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55521e+03 2.43034e+04 1.78001e+04 1.59161e+02 3.38163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.68279e+04 -2.67408e+03 -2.57010e+05 9.49845e+02 8.39494e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.07235e+02 -1.41515e+05 5.52019e+04 -8.63136e+04 -8.48869e+04 Temperature Pressure (bar) Constr. rmsd 2.95472e+02 -2.85951e+02 1.39856e-06 DD step 16999 vol min/aver 0.710 load imb.: force 8.4% pme mesh/force 0.901 Step Time 17000 17.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37786e+03 2.44463e+04 1.78393e+04 1.68825e+02 3.38329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66522e+04 -1.62972e+03 -2.58300e+05 9.72024e+02 8.37887e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.29571e+02 -1.41877e+05 5.54617e+04 -8.64152e+04 -8.49004e+04 Temperature Pressure (bar) Constr. rmsd 2.96863e+02 -8.44135e+01 1.39094e-06 DD step 17999 vol min/aver 0.704 load imb.: force 5.0% pme mesh/force 0.911 Step Time 18000 18.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50937e+03 2.43528e+04 1.78003e+04 1.91288e+02 3.45077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64561e+04 -2.34809e+03 -2.57330e+05 9.93202e+02 7.02570e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.30031e+02 -1.41724e+05 5.51646e+04 -8.65593e+04 -8.49070e+04 Temperature Pressure (bar) Constr. rmsd 2.95273e+02 -4.83046e+02 1.39219e-06 DD step 18999 vol min/aver 0.771 load imb.: force 8.3% pme mesh/force 0.896 Step Time 19000 19.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69187e+03 2.46954e+04 1.78698e+04 2.04951e+02 3.39482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63217e+04 -1.84686e+03 -2.57989e+05 9.88283e+02 9.12690e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.08991e+02 -1.41469e+05 5.47356e+04 -8.67332e+04 -8.49189e+04 Temperature Pressure (bar) Constr. rmsd 2.92976e+02 -2.29961e+02 1.35616e-06 DD step 19999 vol min/aver 0.713 load imb.: force 6.0% pme mesh/force 0.897 Step Time 20000 20.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54529e+03 2.44470e+04 1.77949e+04 1.85585e+02 3.28834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65905e+04 -2.49969e+03 -2.57522e+05 9.95123e+02 8.42272e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.26019e+02 -1.41964e+05 5.52003e+04 -8.67641e+04 -8.49343e+04 Temperature Pressure (bar) Constr. rmsd 2.95464e+02 -3.52015e+02 1.38287e-06 DD step 20999 vol min/aver 0.743 load imb.: force 5.0% pme mesh/force 0.894 Step Time 21000 21.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45522e+03 2.42818e+04 1.77611e+04 2.20407e+02 3.48868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66000e+04 -1.91193e+03 -2.58379e+05 9.44319e+02 9.50022e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.25353e+02 -1.42319e+05 5.53828e+04 -8.69364e+04 -8.49418e+04 Temperature Pressure (bar) Constr. rmsd 2.96441e+02 -1.00821e+02 1.40820e-06 DD step 21999 vol min/aver 0.703 load imb.: force 9.4% pme mesh/force 0.892 Step Time 22000 22.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53329e+03 2.45295e+04 1.78789e+04 1.73611e+02 3.30177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65448e+04 -2.82233e+03 -2.57391e+05 9.68842e+02 9.40998e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.37149e+02 -1.42052e+05 5.50044e+04 -8.70475e+04 -8.49458e+04 Temperature Pressure (bar) Constr. rmsd 2.94415e+02 -8.14323e+02 1.40680e-06 DD step 22999 vol min/aver 0.749 load imb.: force 7.4% pme mesh/force 0.930 Step Time 23000 23.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59854e+03 2.45013e+04 1.77294e+04 1.94589e+02 3.44728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64559e+04 -2.33555e+03 -2.57694e+05 9.60667e+02 9.42299e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.39508e+02 -1.41908e+05 5.47973e+04 -8.71107e+04 -8.49481e+04 Temperature Pressure (bar) Constr. rmsd 2.93307e+02 -2.14643e+02 1.37558e-06 DD step 23999 vol min/aver 0.770 load imb.: force 4.8% pme mesh/force 0.902 Step Time 24000 24.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44837e+03 2.40386e+04 1.78898e+04 1.67298e+02 3.35163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66170e+04 -2.75642e+03 -2.57603e+05 9.79365e+02 8.86674e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.00871e+02 -1.42677e+05 5.55280e+04 -8.71492e+04 -8.49798e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 -1.76799e+02 1.39723e-06 DD step 24999 vol min/aver 0.745 load imb.: force 6.9% pme mesh/force 0.909 Step Time 25000 25.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41483e+03 2.46364e+04 1.77920e+04 1.73390e+02 3.45565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64782e+04 -2.23499e+03 -2.58175e+05 9.72668e+02 8.94410e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.46124e+02 -1.42251e+05 5.50749e+04 -8.71761e+04 -8.49732e+04 Temperature Pressure (bar) Constr. rmsd 2.94793e+02 4.46509e+02 1.37581e-06 DD step 25999 vol min/aver 0.725 load imb.: force 7.1% pme mesh/force 0.910 Step Time 26000 26.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51476e+03 2.44800e+04 1.78761e+04 1.53801e+02 3.49656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63858e+04 -2.13318e+03 -2.58432e+05 9.92356e+02 9.07383e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.34160e+02 -1.42441e+05 5.51812e+04 -8.72598e+04 -8.49885e+04 Temperature Pressure (bar) Constr. rmsd 2.95362e+02 3.57221e+02 1.39782e-06 DD step 26999 vol min/aver 0.731 load imb.: force 8.4% pme mesh/force 0.881 Step Time 27000 27.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41291e+03 2.40462e+04 1.80094e+04 1.93774e+02 3.40577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64847e+04 -2.23983e+03 -2.58333e+05 9.71555e+02 1.07632e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.23435e+02 -1.42818e+05 5.54721e+04 -8.73457e+04 -8.50032e+04 Temperature Pressure (bar) Constr. rmsd 2.96918e+02 -1.92204e+02 1.39499e-06 DD step 27999 vol min/aver 0.739 load imb.: force 6.6% pme mesh/force 0.921 Step Time 28000 28.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48539e+03 2.41309e+04 1.78703e+04 1.75671e+02 3.42755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65176e+04 -2.29820e+03 -2.58090e+05 9.74635e+02 9.50621e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.22696e+02 -1.42588e+05 5.52771e+04 -8.73112e+04 -8.50119e+04 Temperature Pressure (bar) Constr. rmsd 2.95875e+02 8.35816e+01 1.39261e-06 DD step 28999 vol min/aver 0.752 load imb.: force 6.9% pme mesh/force 0.896 Step Time 29000 29.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60393e+03 2.41893e+04 1.80101e+04 2.00412e+02 3.35766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.61967e+04 -3.09863e+03 -2.57189e+05 9.45165e+02 8.76927e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.29599e+02 -1.42568e+05 5.52979e+04 -8.72697e+04 -8.50234e+04 Temperature Pressure (bar) Constr. rmsd 2.95986e+02 -4.89312e+02 1.38666e-06 DD step 29999 vol min/aver 0.776 load imb.: force 5.5% pme mesh/force 0.908 Step Time 30000 30.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54764e+03 2.42618e+04 1.79023e+04 2.04001e+02 3.30449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.61881e+04 -2.39733e+03 -2.57656e+05 9.06761e+02 9.01032e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.16538e+02 -1.42532e+05 5.52514e+04 -8.72804e+04 -8.50368e+04 Temperature Pressure (bar) Constr. rmsd 2.95737e+02 6.56559e+01 1.37854e-06 DD step 30999 vol min/aver 0.749 load imb.: force 6.0% pme mesh/force 0.888 Step Time 31000 31.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62274e+03 2.40819e+04 1.77951e+04 1.86078e+02 3.28686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63646e+04 -2.30148e+03 -2.58064e+05 1.00003e+03 8.82300e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.33565e+02 -1.42807e+05 5.54701e+04 -8.73368e+04 -8.50491e+04 Temperature Pressure (bar) Constr. rmsd 2.96908e+02 9.82951e+01 1.40217e-06 DD step 31999 vol min/aver 0.752 load imb.: force 6.4% pme mesh/force 0.905 Step Time 32000 32.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50777e+03 2.40093e+04 1.77809e+04 1.97679e+02 3.34218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65285e+04 -2.37254e+03 -2.58264e+05 9.85830e+02 8.28579e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.20174e+02 -1.43081e+05 5.56803e+04 -8.74009e+04 -8.50603e+04 Temperature Pressure (bar) Constr. rmsd 2.98033e+02 -1.08072e+02 1.37154e-06 DD step 32999 vol min/aver 0.760 load imb.: force 5.2% pme mesh/force 0.915 Step Time 33000 33.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63121e+03 2.41652e+04 1.78752e+04 1.99017e+02 3.37219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65942e+04 -2.70665e+03 -2.58236e+05 9.55438e+02 8.57566e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.11453e+02 -1.42953e+05 5.55960e+04 -8.73571e+04 -8.50706e+04 Temperature Pressure (bar) Constr. rmsd 2.97582e+02 -4.57119e+02 1.40128e-06 DD step 33999 vol min/aver 0.769 load imb.: force 7.6% pme mesh/force 0.893 Step Time 34000 34.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50837e+03 2.44075e+04 1.78333e+04 2.01725e+02 3.35245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64401e+04 -2.31756e+03 -2.58028e+05 9.49515e+02 8.94089e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.15342e+02 -1.42448e+05 5.51085e+04 -8.73399e+04 -8.50776e+04 Temperature Pressure (bar) Constr. rmsd 2.94972e+02 -4.03935e+00 1.40091e-06 DD step 34999 vol min/aver 0.822 load imb.: force 7.9% pme mesh/force 0.939 Step Time 35000 35.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56129e+03 2.40862e+04 1.78548e+04 1.79181e+02 3.42842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64392e+04 -2.04133e+03 -2.58434e+05 9.36032e+02 9.35900e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.35351e+02 -1.42761e+05 5.54074e+04 -8.73537e+04 -8.50943e+04 Temperature Pressure (bar) Constr. rmsd 2.96572e+02 3.52453e+02 1.38913e-06 DD step 35999 vol min/aver 0.761 load imb.: force 6.3% pme mesh/force 0.901 Step Time 36000 36.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53755e+03 2.41203e+04 1.79785e+04 1.57595e+02 3.39182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63918e+04 -2.87504e+03 -2.57665e+05 9.73289e+02 9.77801e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.28422e+02 -1.42763e+05 5.54286e+04 -8.73340e+04 -8.51053e+04 Temperature Pressure (bar) Constr. rmsd 2.96686e+02 -2.36898e+02 1.37294e-06 DD step 36999 vol min/aver 0.780 load imb.: force 7.4% pme mesh/force 0.902 Step Time 37000 37.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76127e+03 2.43336e+04 1.79311e+04 1.65313e+02 3.34668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63593e+04 -2.37468e+03 -2.58694e+05 9.78434e+02 9.28254e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.21236e+02 -1.42979e+05 5.56028e+04 -8.73757e+04 -8.51132e+04 Temperature Pressure (bar) Constr. rmsd 2.97618e+02 -6.00589e+02 1.40070e-06 DD step 37999 vol min/aver 0.762 load imb.: force 7.6% pme mesh/force 0.918 Step Time 38000 38.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40407e+03 2.43802e+04 1.78673e+04 2.07803e+02 3.52155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65542e+04 -2.08655e+03 -2.58883e+05 9.68693e+02 9.52407e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.32958e+02 -1.42838e+05 5.52805e+04 -8.75570e+04 -8.51321e+04 Temperature Pressure (bar) Constr. rmsd 2.95893e+02 1.29401e+02 1.38591e-06 DD step 38999 vol min/aver 0.779 load imb.: force 5.5% pme mesh/force 0.900 Step Time 39000 39.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44343e+03 2.41666e+04 1.78696e+04 2.00949e+02 3.42464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65541e+04 -2.97174e+03 -2.57797e+05 9.66440e+02 9.04050e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.10265e+02 -1.42943e+05 5.54071e+04 -8.75356e+04 -8.51458e+04 Temperature Pressure (bar) Constr. rmsd 2.96571e+02 1.76031e+02 1.40443e-06 DD step 39999 vol min/aver 0.810 load imb.: force 6.5% pme mesh/force 0.923 Step Time 40000 40.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61488e+03 2.40302e+04 1.77000e+04 1.98254e+02 3.45327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.67083e+04 -2.22194e+03 -2.58726e+05 9.06175e+02 8.13890e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.22656e+02 -1.43133e+05 5.55381e+04 -8.75945e+04 -8.51580e+04 Temperature Pressure (bar) Constr. rmsd 2.97272e+02 -7.44943e+01 1.34178e-06 DD step 40999 vol min/aver 0.802 load imb.: force 8.8% pme mesh/force 0.896 Step Time 41000 41.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43450e+03 2.44598e+04 1.77797e+04 1.52674e+02 3.43287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65130e+04 -2.22496e+03 -2.58535e+05 9.34639e+02 1.00209e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.37999e+02 -1.42814e+05 5.52596e+04 -8.75548e+04 -8.51669e+04 Temperature Pressure (bar) Constr. rmsd 2.95781e+02 1.40462e+02 1.35910e-06 DD step 41999 vol min/aver 0.774 load imb.: force 3.9% pme mesh/force 0.918 Step Time 42000 42.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30208e+03 2.40228e+04 1.79091e+04 1.89254e+02 3.47652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.67358e+04 -2.69553e+03 -2.57963e+05 9.44826e+02 9.98871e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.22372e+02 -1.42856e+05 5.53138e+04 -8.75425e+04 -8.51961e+04 Temperature Pressure (bar) Constr. rmsd 2.96071e+02 4.55954e+02 1.42180e-06 DD step 42999 vol min/aver 0.792 load imb.: force 7.2% pme mesh/force 0.923 Step Time 43000 43.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28219e+03 2.44055e+04 1.78648e+04 2.00748e+02 3.35877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66715e+04 -2.66384e+03 -2.58183e+05 9.04100e+02 9.08082e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.10705e+02 -1.42958e+05 5.54203e+04 -8.75372e+04 -8.51998e+04 Temperature Pressure (bar) Constr. rmsd 2.96641e+02 -2.10294e+02 1.39527e-06 DD step 43999 vol min/aver 0.788 load imb.: force 7.2% pme mesh/force 0.908 Step Time 44000 44.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74685e+03 2.42463e+04 1.77757e+04 1.73491e+02 3.30750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63923e+04 -2.18960e+03 -2.58725e+05 9.49276e+02 8.92804e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.15506e+02 -1.43118e+05 5.55845e+04 -8.75338e+04 -8.52001e+04 Temperature Pressure (bar) Constr. rmsd 2.97520e+02 -4.49150e+02 1.38551e-06 DD step 44999 vol min/aver 0.798 load imb.: force 5.7% pme mesh/force 0.898 Step Time 45000 45.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58821e+03 2.44906e+04 1.77946e+04 2.10096e+02 3.38679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65228e+04 -2.40493e+03 -2.58347e+05 9.85929e+02 8.79890e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.39097e+02 -1.42546e+05 5.49433e+04 -8.76029e+04 -8.52008e+04 Temperature Pressure (bar) Constr. rmsd 2.94088e+02 -3.07073e+01 1.38372e-06 DD step 45999 vol min/aver 0.787 load imb.: force 5.2% pme mesh/force 0.908 Step Time 46000 46.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48509e+03 2.46542e+04 1.77771e+04 2.08387e+02 3.39284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.67120e+04 -2.82496e+03 -2.58100e+05 9.58679e+02 7.32338e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.26138e+02 -1.42537e+05 5.49884e+04 -8.75484e+04 -8.52158e+04 Temperature Pressure (bar) Constr. rmsd 2.94329e+02 2.86890e+02 1.38519e-06 DD step 46999 vol min/aver 0.759 load imb.: force 5.5% pme mesh/force 0.906 Step Time 47000 47.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34759e+03 2.45191e+04 1.78732e+04 1.76465e+02 3.38616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65800e+04 -2.61736e+03 -2.58254e+05 9.67072e+02 9.19747e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.49290e+02 -1.42780e+05 5.51567e+04 -8.76233e+04 -8.52181e+04 Temperature Pressure (bar) Constr. rmsd 2.95230e+02 -6.81898e+01 1.39589e-06 DD step 47999 vol min/aver 0.761 load imb.: force 6.6% pme mesh/force 0.899 Step Time 48000 48.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44014e+03 2.42020e+04 1.79343e+04 1.93273e+02 3.41115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63891e+04 -2.53932e+03 -2.58208e+05 9.75691e+02 9.84332e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.43655e+02 -1.42959e+05 5.53647e+04 -8.75946e+04 -8.52430e+04 Temperature Pressure (bar) Constr. rmsd 2.96344e+02 5.52586e+02 1.37265e-06 DD step 48999 vol min/aver 0.760 load imb.: force 6.0% pme mesh/force 0.932 Step Time 49000 49.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60601e+03 2.44854e+04 1.80153e+04 2.02719e+02 3.43449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63894e+04 -2.45373e+03 -2.58681e+05 9.41176e+02 9.95564e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.11435e+02 -1.42849e+05 5.52962e+04 -8.75529e+04 -8.52446e+04 Temperature Pressure (bar) Constr. rmsd 2.95977e+02 -1.56623e+01 1.39296e-06 DD step 49999 vol min/aver 0.781 load imb.: force 6.5% pme mesh/force 0.883 Step Time 50000 50.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45028e+03 2.43861e+04 1.80405e+04 1.83457e+02 3.41787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65421e+04 -2.91605e+03 -2.57443e+05 9.31982e+02 7.25731e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.27943e+02 -1.42206e+05 5.46277e+04 -8.75782e+04 -8.52520e+04 Temperature Pressure (bar) Constr. rmsd 2.92399e+02 -3.27031e+02 1.39306e-06 DD step 50999 vol min/aver 0.773 load imb.: force 5.8% pme mesh/force 0.886 Step Time 51000 51.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57461e+03 2.44823e+04 1.79403e+04 1.64860e+02 3.43369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66190e+04 -2.20692e+03 -2.58483e+05 9.01576e+02 7.87935e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.16052e+02 -1.42379e+05 5.48524e+04 -8.75265e+04 -8.52538e+04 Temperature Pressure (bar) Constr. rmsd 2.93601e+02 1.43841e+02 1.37407e-06 DD step 51999 vol min/aver 0.751 load imb.: force 5.7% pme mesh/force 0.908 Step Time 52000 52.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61365e+03 2.47949e+04 1.77761e+04 1.82657e+02 3.26343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.62937e+04 -2.46166e+03 -2.58404e+05 9.50775e+02 8.16088e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.43873e+02 -1.42764e+05 5.52452e+04 -8.75193e+04 -8.52685e+04 Temperature Pressure (bar) Constr. rmsd 2.95704e+02 -3.22999e+02 1.37203e-06 DD step 52999 vol min/aver 0.757 load imb.: force 6.0% pme mesh/force 0.890 Step Time 53000 53.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61002e+03 2.41492e+04 1.79650e+04 1.94633e+02 3.51262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66964e+04 -2.05533e+03 -2.58702e+05 9.17379e+02 8.32536e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.34893e+02 -1.42494e+05 5.49680e+04 -8.75257e+04 -8.52841e+04 Temperature Pressure (bar) Constr. rmsd 2.94221e+02 -7.03869e+01 1.40400e-06 DD step 53999 vol min/aver 0.755 load imb.: force 7.5% pme mesh/force 0.925 Step Time 54000 54.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29485e+03 2.43392e+04 1.78419e+04 1.86860e+02 3.35247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64756e+04 -2.88162e+03 -2.57735e+05 9.44234e+02 9.84217e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.90021e+01 -1.42984e+05 5.53941e+04 -8.75900e+04 -8.52970e+04 Temperature Pressure (bar) Constr. rmsd 2.96501e+02 2.47486e+01 1.38554e-06 DD step 54999 vol min/aver 0.735 load imb.: force 7.5% pme mesh/force 0.899 Step Time 55000 55.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55611e+03 2.41381e+04 1.79441e+04 1.99743e+02 3.43892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.67343e+04 -2.65523e+03 -2.58727e+05 9.20953e+02 9.61680e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.14479e+02 -1.43239e+05 5.56626e+04 -8.75765e+04 -8.53094e+04 Temperature Pressure (bar) Constr. rmsd 2.97938e+02 -2.25507e+02 1.41026e-06 DD step 55999 vol min/aver 0.793 load imb.: force 7.3% pme mesh/force 0.896 Step Time 56000 56.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45414e+03 2.41215e+04 1.78725e+04 1.90771e+02 3.45903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65502e+04 -2.66199e+03 -2.58399e+05 9.66692e+02 9.44865e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.21393e+02 -1.43230e+05 5.56031e+04 -8.76274e+04 -8.53194e+04 Temperature Pressure (bar) Constr. rmsd 2.97620e+02 4.91102e+01 1.40567e-06 DD step 56999 vol min/aver 0.780 load imb.: force 15.0% pme mesh/force 0.947 Step Time 57000 57.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62242e+03 2.44625e+04 1.79497e+04 1.99442e+02 3.41190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63765e+04 -3.04166e+03 -2.57952e+05 9.40123e+02 1.03308e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.10505e+02 -1.42818e+05 5.51476e+04 -8.76700e+04 -8.53235e+04 Temperature Pressure (bar) Constr. rmsd 2.95182e+02 -2.77845e+02 1.37385e-06 DD step 57999 vol min/aver 0.768 load imb.: force 9.9% pme mesh/force 0.864 Step Time 58000 58.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48979e+03 2.44747e+04 1.78713e+04 1.98239e+02 3.31254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65149e+04 -2.20884e+03 -2.58467e+05 9.42437e+02 1.03422e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.31472e+02 -1.42637e+05 5.50021e+04 -8.76348e+04 -8.53385e+04 Temperature Pressure (bar) Constr. rmsd 2.94403e+02 1.16626e+02 1.40437e-06 DD step 58999 vol min/aver 0.844 load imb.: force 13.7% pme mesh/force 0.874 Step Time 59000 59.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37223e+03 2.47126e+04 1.78507e+04 2.04266e+02 3.31857e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64778e+04 -2.19123e+03 -2.58814e+05 9.28632e+02 1.06000e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.18583e+02 -1.42916e+05 5.52497e+04 -8.76660e+04 -8.53494e+04 Temperature Pressure (bar) Constr. rmsd 2.95728e+02 -1.75076e+02 1.39385e-06 DD step 59999 vol min/aver 0.794 load imb.: force 9.8% pme mesh/force 0.911 Step Time 60000 60.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52057e+03 2.43117e+04 1.80169e+04 1.66284e+02 3.39298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64338e+04 -1.92390e+03 -2.59248e+05 9.47686e+02 9.08314e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.18402e+02 -1.43173e+05 5.55161e+04 -8.76566e+04 -8.53558e+04 Temperature Pressure (bar) Constr. rmsd 2.97154e+02 6.14241e+02 1.38132e-06 DD step 60999 vol min/aver 0.818 load imb.: force 6.6% pme mesh/force 0.908 Step Time 61000 61.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47133e+03 2.45633e+04 1.81538e+04 1.72035e+02 3.44588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63486e+04 -2.67072e+03 -2.58637e+05 9.25788e+02 9.00541e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.64689e+02 -1.42973e+05 5.52424e+04 -8.77301e+04 -8.53592e+04 Temperature Pressure (bar) Constr. rmsd 2.95689e+02 -1.44682e+02 1.39565e-06 DD step 61999 vol min/aver 0.797 load imb.: force 7.1% pme mesh/force 0.894 Step Time 62000 62.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63517e+03 2.45299e+04 1.79115e+04 1.95369e+02 3.42407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64404e+04 -2.91627e+03 -2.57692e+05 9.58492e+02 9.67675e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.18358e+02 -1.42298e+05 5.45819e+04 -8.77159e+04 -8.53685e+04 Temperature Pressure (bar) Constr. rmsd 2.92154e+02 1.72490e+01 1.38054e-06 DD step 62999 vol min/aver 0.772 load imb.: force 7.7% pme mesh/force 0.908 Step Time 63000 63.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57536e+03 2.44199e+04 1.80766e+04 2.26370e+02 3.57685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65380e+04 -2.27209e+03 -2.58893e+05 9.33230e+02 1.14909e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.31806e+02 -1.42572e+05 5.49056e+04 -8.76667e+04 -8.53757e+04 Temperature Pressure (bar) Constr. rmsd 2.93887e+02 7.10393e+01 1.39107e-06 DD step 63999 vol min/aver 0.775 load imb.: force 5.1% pme mesh/force 0.900 Step Time 64000 64.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37490e+03 2.43859e+04 1.77672e+04 1.96519e+02 3.45990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66116e+04 -2.52315e+03 -2.58506e+05 1.00818e+03 9.78372e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.32851e+02 -1.42994e+05 5.53482e+04 -8.76459e+04 -8.53902e+04 Temperature Pressure (bar) Constr. rmsd 2.96255e+02 -4.05697e+02 1.39319e-06 DD step 64999 vol min/aver 0.790 load imb.: force 5.1% pme mesh/force 0.924 Step Time 65000 65.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37823e+03 2.44509e+04 1.77435e+04 1.78707e+02 3.34761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65807e+04 -2.58272e+03 -2.58422e+05 9.28105e+02 9.23659e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.35005e+02 -1.43169e+05 5.55842e+04 -8.75851e+04 -8.54018e+04 Temperature Pressure (bar) Constr. rmsd 2.97518e+02 3.91952e+02 1.40408e-06 DD step 65999 vol min/aver 0.754 load imb.: force 5.6% pme mesh/force 0.898 Step Time 66000 66.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48542e+03 2.40591e+04 1.79934e+04 1.97837e+02 3.39587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65715e+04 -2.21267e+03 -2.58524e+05 9.66569e+02 9.05548e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.43665e+02 -1.42833e+05 5.52996e+04 -8.75335e+04 -8.54200e+04 Temperature Pressure (bar) Constr. rmsd 2.95995e+02 9.70504e+01 1.39708e-06 DD step 66999 vol min/aver 0.747 load imb.: force 24.6% pme mesh/force 0.955 Step Time 67000 67.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39945e+03 2.40744e+04 1.79031e+04 1.89785e+02 3.46284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63824e+04 -2.05888e+03 -2.59046e+05 9.93150e+02 9.13409e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.35383e+02 -1.43473e+05 5.58812e+04 -8.75916e+04 -8.54271e+04 Temperature Pressure (bar) Constr. rmsd 2.99108e+02 3.58976e+02 1.39026e-06 DD step 67999 vol min/aver 0.782 load imb.: force 6.4% pme mesh/force 0.898 Step Time 68000 68.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49784e+03 2.41719e+04 1.78402e+04 1.70077e+02 3.48507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64724e+04 -2.63434e+03 -2.58568e+05 1.00879e+03 9.25397e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.11283e+02 -1.43352e+05 5.57954e+04 -8.75564e+04 -8.54321e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 7.71086e+01 1.41137e-06 DD step 68999 vol min/aver 0.734 load imb.: force 4.9% pme mesh/force 0.895 Step Time 69000 69.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39442e+03 2.42946e+04 1.77451e+04 1.75980e+02 3.29113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63735e+04 -2.01848e+03 -2.58918e+05 9.22337e+02 8.80576e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.32625e+02 -1.43519e+05 5.59326e+04 -8.75864e+04 -8.54559e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 1.49568e+02 1.38258e-06 DD step 69999 vol min/aver 0.785 load imb.: force 5.4% pme mesh/force 0.906 Step Time 70000 70.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55069e+03 2.42350e+04 1.77584e+04 1.92633e+02 3.40826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.62870e+04 -2.66504e+03 -2.57969e+05 9.57808e+02 8.88687e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.51382e+02 -1.43004e+05 5.54314e+04 -8.75727e+04 -8.54630e+04 Temperature Pressure (bar) Constr. rmsd 2.96701e+02 -3.83317e+02 1.37413e-06 DD step 70999 vol min/aver 0.693 load imb.: force 18.1% pme mesh/force 0.858 Step Time 71000 71.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59300e+03 2.40555e+04 1.78041e+04 1.99304e+02 3.44497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64508e+04 -2.21329e+03 -2.58606e+05 9.54297e+02 7.34021e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.13455e+02 -1.43131e+05 5.55372e+04 -8.75936e+04 -8.54741e+04 Temperature Pressure (bar) Constr. rmsd 2.97267e+02 5.33565e+02 1.40025e-06 DD step 71999 vol min/aver 0.763 load imb.: force 7.0% pme mesh/force 0.892 Step Time 72000 72.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52974e+03 2.43525e+04 1.77189e+04 2.02380e+02 3.42144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66159e+04 -3.08579e+03 -2.57707e+05 9.51768e+02 9.76031e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.07161e+02 -1.42795e+05 5.51097e+04 -8.76856e+04 -8.54819e+04 Temperature Pressure (bar) Constr. rmsd 2.94979e+02 -7.51969e+01 1.40306e-06 DD step 72999 vol min/aver 0.758 load imb.: force 5.9% pme mesh/force 0.897 Step Time 73000 73.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41630e+03 2.44463e+04 1.78644e+04 2.10597e+02 3.31382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.62664e+04 -2.62415e+03 -2.57978e+05 9.77769e+02 9.37618e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.02740e+02 -1.42910e+05 5.52001e+04 -8.77102e+04 -8.54949e+04 Temperature Pressure (bar) Constr. rmsd 2.95462e+02 -3.16214e+02 1.40404e-06 DD step 73999 vol min/aver 0.759 load imb.: force 8.5% pme mesh/force 0.902 Step Time 74000 74.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73268e+03 2.42285e+04 1.79427e+04 1.52666e+02 3.39770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.62348e+04 -2.48067e+03 -2.58557e+05 9.48749e+02 9.55666e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.10885e+02 -1.43193e+05 5.54493e+04 -8.77436e+04 -8.55088e+04 Temperature Pressure (bar) Constr. rmsd 2.96797e+02 -1.14421e+02 1.38843e-06 DD step 74999 vol min/aver 0.769 load imb.: force 8.0% pme mesh/force 0.900 Step Time 75000 75.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51210e+03 2.42944e+04 1.79153e+04 1.90107e+02 3.39166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63555e+04 -2.02576e+03 -2.58806e+05 9.62705e+02 9.40428e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.16739e+02 -1.42999e+05 5.52231e+04 -8.77761e+04 -8.55161e+04 Temperature Pressure (bar) Constr. rmsd 2.95586e+02 2.53843e+02 1.38727e-06 DD step 75999 vol min/aver 0.737 load imb.: force 7.0% pme mesh/force 0.917 Step Time 76000 76.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70013e+03 2.47842e+04 1.79485e+04 1.93662e+02 3.30404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.62601e+04 -2.09199e+03 -2.58562e+05 9.55653e+02 9.75084e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.29973e+02 -1.42281e+05 5.44480e+04 -8.78327e+04 -8.55103e+04 Temperature Pressure (bar) Constr. rmsd 2.91437e+02 -4.38539e+02 1.37977e-06 DD step 76999 vol min/aver 0.785 load imb.: force 4.5% pme mesh/force 0.904 Step Time 77000 77.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48268e+03 2.44016e+04 1.80205e+04 1.99191e+02 3.34474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63036e+04 -2.97345e+03 -2.57523e+05 9.84206e+02 8.40244e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.22125e+02 -1.42554e+05 5.47211e+04 -8.78329e+04 -8.55303e+04 Temperature Pressure (bar) Constr. rmsd 2.92899e+02 -3.11774e+01 1.38224e-06 DD step 77999 vol min/aver 0.731 load imb.: force 7.4% pme mesh/force 0.889 Step Time 78000 78.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55178e+03 2.45257e+04 1.76902e+04 1.47137e+02 3.45908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66721e+04 -2.37826e+03 -2.58696e+05 9.90247e+02 8.52360e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.26205e+02 -1.42826e+05 5.50020e+04 -8.78242e+04 -8.55324e+04 Temperature Pressure (bar) Constr. rmsd 2.94402e+02 -2.45868e+02 1.38161e-06 DD step 78999 vol min/aver 0.765 load imb.: force 6.8% pme mesh/force 0.897 Step Time 79000 79.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44151e+03 2.43244e+04 1.81021e+04 1.79073e+02 3.37290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65006e+04 -2.37130e+03 -2.58954e+05 9.69214e+02 9.93678e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.22047e+02 -1.43214e+05 5.53878e+04 -8.78263e+04 -8.55568e+04 Temperature Pressure (bar) Constr. rmsd 2.96467e+02 2.07639e+01 1.38982e-06 DD step 79999 vol min/aver 0.764 load imb.: force 6.6% pme mesh/force 0.928 Step Time 80000 80.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54315e+03 2.38531e+04 1.80734e+04 1.67821e+02 3.56652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.67776e+04 -1.78161e+03 -2.59565e+05 9.38175e+02 8.20792e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.27049e+02 -1.43218e+05 5.53749e+04 -8.78434e+04 -8.55718e+04 Temperature Pressure (bar) Constr. rmsd 2.96398e+02 7.20991e+02 1.40009e-06 DD step 80999 vol min/aver 0.771 load imb.: force 7.2% pme mesh/force 0.892 Step Time 81000 81.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38026e+03 2.42083e+04 1.79673e+04 2.03050e+02 3.34915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.62639e+04 -2.70243e+03 -2.58363e+05 9.05722e+02 7.69973e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.36799e+02 -1.43574e+05 5.57671e+04 -8.78065e+04 -8.55878e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 -5.34731e+02 1.38605e-06 DD step 81999 vol min/aver 0.829 load imb.: force 8.4% pme mesh/force 0.922 Step Time 82000 82.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59534e+03 2.43090e+04 1.75925e+04 1.94735e+02 3.38610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.62525e+04 -2.52250e+03 -2.57807e+05 9.43318e+02 9.34474e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.38679e+02 -1.42824e+05 5.50697e+04 -8.77544e+04 -8.55836e+04 Temperature Pressure (bar) Constr. rmsd 2.94764e+02 1.34814e+02 1.35688e-06 DD step 82999 vol min/aver 0.748 load imb.: force 6.4% pme mesh/force 0.900 Step Time 83000 83.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38705e+03 2.41666e+04 1.77349e+04 1.55064e+02 3.27674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64706e+04 -2.02258e+03 -2.58476e+05 9.61966e+02 9.29799e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.22352e+02 -1.43131e+05 5.53222e+04 -8.78083e+04 -8.56090e+04 Temperature Pressure (bar) Constr. rmsd 2.96116e+02 2.41404e+02 1.40736e-06 DD step 83999 vol min/aver 0.761 load imb.: force 6.7% pme mesh/force 0.901 Step Time 84000 84.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41422e+03 2.42921e+04 1.76213e+04 2.01926e+02 3.38215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64970e+04 -2.22082e+03 -2.58359e+05 9.49663e+02 1.06517e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.54801e+02 -1.42960e+05 5.51509e+04 -8.78088e+04 -8.56256e+04 Temperature Pressure (bar) Constr. rmsd 2.95200e+02 2.63598e+02 1.38870e-06 DD step 84999 vol min/aver 0.829 load imb.: force 8.3% pme mesh/force 0.878 Step Time 85000 85.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48960e+03 2.46276e+04 1.78720e+04 1.69522e+02 3.33099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.62879e+04 -2.68765e+03 -2.58458e+05 9.29613e+02 1.06698e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.16946e+02 -1.43215e+05 5.54162e+04 -8.77984e+04 -8.56381e+04 Temperature Pressure (bar) Constr. rmsd 2.96619e+02 -1.63775e+02 1.41095e-06 DD step 85999 vol min/aver 0.770 load imb.: force 5.0% pme mesh/force 0.918 Step Time 86000 86.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54515e+03 2.42640e+04 1.77559e+04 2.17448e+02 3.43863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66111e+04 -2.43217e+03 -2.58124e+05 1.00486e+03 9.59899e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.22473e+02 -1.42501e+05 5.47925e+04 -8.77081e+04 -8.56443e+04 Temperature Pressure (bar) Constr. rmsd 2.93281e+02 -9.14486e+01 1.39566e-06 DD step 86999 vol min/aver 0.763 load imb.: force 5.6% pme mesh/force 0.886 Step Time 87000 87.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52003e+03 2.42847e+04 1.77332e+04 1.72780e+02 3.34698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65351e+04 -1.73460e+03 -2.59567e+05 9.69383e+02 1.05433e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.13747e+02 -1.43520e+05 5.57686e+04 -8.77516e+04 -8.56541e+04 Temperature Pressure (bar) Constr. rmsd 2.98506e+02 1.12650e+01 1.39797e-06 DD step 87999 vol min/aver 0.770 load imb.: force 8.3% pme mesh/force 0.896 Step Time 88000 88.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65774e+03 2.46671e+04 1.77446e+04 1.75262e+02 3.32355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64137e+04 -2.61435e+03 -2.58226e+05 9.10157e+02 9.49092e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.10241e+02 -1.42744e+05 5.49252e+04 -8.78183e+04 -8.56547e+04 Temperature Pressure (bar) Constr. rmsd 2.93991e+02 1.04424e+02 1.39083e-06 DD step 88999 vol min/aver 0.770 load imb.: force 5.8% pme mesh/force 0.913 Step Time 89000 89.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44750e+03 2.42806e+04 1.78585e+04 2.28017e+02 3.37873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64791e+04 -2.59714e+03 -2.58811e+05 9.24561e+02 8.01522e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.03417e+02 -1.43627e+05 5.57827e+04 -8.78446e+04 -8.56887e+04 Temperature Pressure (bar) Constr. rmsd 2.98581e+02 -4.02575e+02 1.37930e-06 DD step 89999 vol min/aver 0.788 load imb.: force 7.4% pme mesh/force 0.903 Step Time 90000 90.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53750e+03 2.41757e+04 1.78872e+04 1.99098e+02 3.45244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66768e+04 -3.16231e+03 -2.58756e+05 9.43537e+02 8.15172e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.36200e+02 -1.43829e+05 5.59056e+04 -8.79231e+04 -8.56954e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 -2.45435e+02 1.39518e-06 DD step 90999 vol min/aver 0.797 load imb.: force 4.6% pme mesh/force 0.914 Step Time 91000 91.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39345e+03 2.44082e+04 1.78343e+04 1.68051e+02 3.36673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.67190e+04 -2.67783e+03 -2.58664e+05 9.12452e+02 7.55686e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.16727e+02 -1.43347e+05 5.53965e+04 -8.79507e+04 -8.57060e+04 Temperature Pressure (bar) Constr. rmsd 2.96514e+02 -2.06898e+02 1.39517e-06 DD step 91999 vol min/aver 0.798 load imb.: force 6.7% pme mesh/force 0.888 Step Time 92000 92.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62675e+03 2.44259e+04 1.78595e+04 1.76170e+02 3.36932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.67368e+04 -3.07638e+03 -2.58188e+05 9.36218e+02 6.70906e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.45510e+02 -1.42921e+05 5.51213e+04 -8.78001e+04 -8.57171e+04 Temperature Pressure (bar) Constr. rmsd 2.95041e+02 -4.48019e+02 1.39340e-06 DD step 92999 vol min/aver 0.814 load imb.: force 7.8% pme mesh/force 0.902 Step Time 93000 93.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67016e+03 2.40591e+04 1.77112e+04 1.87292e+02 3.44784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66359e+04 -2.43588e+03 -2.59071e+05 9.19352e+02 6.30314e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.12199e+02 -1.43701e+05 5.57587e+04 -8.79424e+04 -8.57367e+04 Temperature Pressure (bar) Constr. rmsd 2.98453e+02 2.08837e+02 1.38064e-06 DD step 93999 vol min/aver 0.804 load imb.: force 4.3% pme mesh/force 0.918 Step Time 94000 94.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48399e+03 2.43499e+04 1.78848e+04 1.35619e+02 3.48718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64149e+04 -2.51701e+03 -2.58420e+05 8.69329e+02 7.80233e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.20744e+02 -1.43113e+05 5.52123e+04 -8.79005e+04 -8.57451e+04 Temperature Pressure (bar) Constr. rmsd 2.95528e+02 -2.62379e+01 1.39419e-06 DD step 94999 vol min/aver 0.750 load imb.: force 7.8% pme mesh/force 0.902 Step Time 95000 95.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45957e+03 2.45950e+04 1.77396e+04 1.73069e+02 3.36247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63685e+04 -2.60971e+03 -2.58133e+05 9.44434e+02 9.48349e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.17558e+02 -1.42888e+05 5.49459e+04 -8.79422e+04 -8.57501e+04 Temperature Pressure (bar) Constr. rmsd 2.94102e+02 -1.56475e+02 1.36842e-06 DD step 95999 vol min/aver 0.790 load imb.: force 5.5% pme mesh/force 0.899 Step Time 96000 96.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50984e+03 2.42250e+04 1.79652e+04 1.73805e+02 3.32949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64226e+04 -2.74202e+03 -2.58214e+05 9.10693e+02 9.35023e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.40319e+02 -1.43186e+05 5.52286e+04 -8.79572e+04 -8.57648e+04 Temperature Pressure (bar) Constr. rmsd 2.95615e+02 -2.61486e+02 1.38546e-06 DD step 96999 vol min/aver 0.798 load imb.: force 6.9% pme mesh/force 0.924 Step Time 97000 97.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37677e+03 2.43792e+04 1.78336e+04 1.88426e+02 3.42794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.67451e+04 -2.53180e+03 -2.59263e+05 9.62160e+02 9.70445e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.25127e+02 -1.43660e+05 5.55637e+04 -8.80960e+04 -8.57598e+04 Temperature Pressure (bar) Constr. rmsd 2.97409e+02 -4.31559e+01 1.42348e-06 DD step 97999 vol min/aver 0.783 load imb.: force 8.0% pme mesh/force 0.912 Step Time 98000 98.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42266e+03 2.43728e+04 1.77735e+04 2.01221e+02 3.39000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.67673e+04 -3.05342e+03 -2.58013e+05 9.23699e+02 9.18471e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.36879e+02 -1.42986e+05 5.49403e+04 -8.80461e+04 -8.57823e+04 Temperature Pressure (bar) Constr. rmsd 2.94072e+02 -2.63825e+02 1.38376e-06 DD step 98999 vol min/aver 0.790 load imb.: force 5.1% pme mesh/force 0.903 Step Time 99000 99.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45794e+03 2.43814e+04 1.77005e+04 1.66878e+02 3.34953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.67342e+04 -2.56932e+03 -2.58857e+05 9.28378e+02 1.00420e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.28767e+02 -1.43479e+05 5.54731e+04 -8.80054e+04 -8.58059e+04 Temperature Pressure (bar) Constr. rmsd 2.96924e+02 9.01636e+01 1.37519e-06 DD step 99999 vol min/aver 0.787 load imb.: force 4.7% pme mesh/force 0.914 Step Time 100000 100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50180e+03 2.44820e+04 1.76707e+04 2.14467e+02 3.32230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64122e+04 -2.96480e+03 -2.58085e+05 9.51352e+02 1.03383e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.78727e+01 -1.43294e+05 5.52587e+04 -8.80353e+04 -8.58104e+04 Temperature Pressure (bar) Constr. rmsd 2.95776e+02 -2.76492e+02 1.38096e-06 DD step 100999 vol min/aver 0.824 load imb.: force 6.7% pme mesh/force 0.888 Step Time 101000 101.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44362e+03 2.44640e+04 1.79075e+04 1.81392e+02 3.38081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65378e+04 -2.78465e+03 -2.58455e+05 9.44824e+02 8.58931e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.35917e+02 -1.43157e+05 5.51160e+04 -8.80413e+04 -8.58185e+04 Temperature Pressure (bar) Constr. rmsd 2.95013e+02 -2.83554e+02 1.37175e-06 DD step 101999 vol min/aver 0.782 load imb.: force 5.0% pme mesh/force 0.910 Step Time 102000 102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49126e+03 2.47156e+04 1.77875e+04 1.78483e+02 3.35496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64651e+04 -2.94746e+03 -2.58123e+05 9.20755e+02 8.98041e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.25119e+02 -1.42942e+05 5.49226e+04 -8.80195e+04 -8.58258e+04 Temperature Pressure (bar) Constr. rmsd 2.93977e+02 1.83947e+02 1.38171e-06 DD step 102999 vol min/aver 0.759 load imb.: force 5.6% pme mesh/force 0.899 Step Time 103000 103.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31212e+03 2.45631e+04 1.78025e+04 1.49045e+02 3.27218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65797e+04 -2.39168e+03 -2.59004e+05 9.48324e+02 9.85153e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.37649e+02 -1.43532e+05 5.54600e+04 -8.80724e+04 -8.58425e+04 Temperature Pressure (bar) Constr. rmsd 2.96854e+02 7.33414e+01 1.37101e-06 DD step 103999 vol min/aver 0.800 load imb.: force 7.8% pme mesh/force 0.891 Step Time 104000 104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49440e+03 2.44653e+04 1.77628e+04 2.02832e+02 3.39639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.67761e+04 -2.33450e+03 -2.59352e+05 9.38149e+02 1.05362e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.19776e+02 -1.43425e+05 5.53343e+04 -8.80907e+04 -8.58404e+04 Temperature Pressure (bar) Constr. rmsd 2.96181e+02 6.21578e+01 1.37466e-06 DD step 104999 vol min/aver 0.730 load imb.: force 7.1% pme mesh/force 0.895 Step Time 105000 105.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71814e+03 2.42684e+04 1.78255e+04 1.57530e+02 3.40785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66154e+04 -2.29436e+03 -2.59243e+05 9.21971e+02 9.16582e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.31277e+02 -1.43400e+05 5.53493e+04 -8.80505e+04 -8.58482e+04 Temperature Pressure (bar) Constr. rmsd 2.96261e+02 4.94886e+01 1.36656e-06 DD step 105999 vol min/aver 0.810 load imb.: force 8.5% pme mesh/force 0.879 Step Time 106000 106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67773e+03 2.46939e+04 1.78742e+04 2.54445e+02 3.42192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64326e+04 -1.90378e+03 -2.59298e+05 9.27684e+02 7.52450e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.25306e+02 -1.42719e+05 5.47070e+04 -8.80123e+04 -8.58504e+04 Temperature Pressure (bar) Constr. rmsd 2.92823e+02 3.25271e+02 1.38599e-06 DD step 106999 vol min/aver 0.741 load imb.: force 6.9% pme mesh/force 0.920 Step Time 107000 107.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58276e+03 2.44684e+04 1.79273e+04 1.61069e+02 3.24316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64348e+04 -2.07272e+03 -2.59003e+05 1.00022e+03 8.38368e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.46600e+02 -1.43028e+05 5.49732e+04 -8.80549e+04 -8.58616e+04 Temperature Pressure (bar) Constr. rmsd 2.94248e+02 3.22503e+01 1.36405e-06 DD step 107999 vol min/aver 0.751 load imb.: force 7.9% pme mesh/force 0.918 Step Time 108000 108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29036e+03 2.45064e+04 1.78814e+04 1.75728e+02 3.31643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65320e+04 -2.65347e+03 -2.58701e+05 9.45819e+02 9.26748e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.22318e+02 -1.43491e+05 5.54550e+04 -8.80362e+04 -8.58759e+04 Temperature Pressure (bar) Constr. rmsd 2.96827e+02 5.54405e+00 1.39908e-06 DD step 108999 vol min/aver 0.810 load imb.: force 7.4% pme mesh/force 0.907 Step Time 109000 109.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51274e+03 2.42535e+04 1.79354e+04 2.13188e+02 3.45223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64135e+04 -2.51363e+03 -2.58741e+05 9.74628e+02 8.52977e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.03755e+02 -1.43311e+05 5.52464e+04 -8.80641e+04 -8.58876e+04 Temperature Pressure (bar) Constr. rmsd 2.95711e+02 -3.05202e+02 1.38177e-06 DD step 109999 vol min/aver 0.792 load imb.: force 6.0% pme mesh/force 0.902 Step Time 110000 110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44959e+03 2.43472e+04 1.78581e+04 2.01015e+02 3.46095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66735e+04 -1.69430e+03 -2.59223e+05 9.59852e+02 9.29439e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.31244e+02 -1.42743e+05 5.47082e+04 -8.80345e+04 -8.58924e+04 Temperature Pressure (bar) Constr. rmsd 2.92830e+02 6.00127e+02 1.39722e-06 DD step 110999 vol min/aver 0.756 load imb.: force 4.3% pme mesh/force 0.917 Step Time 111000 111.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31670e+03 2.43822e+04 1.79204e+04 1.91652e+02 3.45604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66506e+04 -2.48453e+03 -2.58875e+05 9.68384e+02 1.13796e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.13683e+02 -1.43246e+05 5.51802e+04 -8.80660e+04 -8.59143e+04 Temperature Pressure (bar) Constr. rmsd 2.95356e+02 6.93816e+01 1.39928e-06 DD step 111999 vol min/aver 0.749 load imb.: force 7.0% pme mesh/force 0.910 Step Time 112000 112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50612e+03 2.42646e+04 1.78739e+04 1.95373e+02 3.32954e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.67699e+04 -2.18914e+03 -2.58760e+05 9.28818e+02 1.02397e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.10241e+02 -1.42868e+05 5.49098e+04 -8.79584e+04 -8.59138e+04 Temperature Pressure (bar) Constr. rmsd 2.93909e+02 -1.85783e+02 1.37765e-06 DD step 112999 vol min/aver 0.764 load imb.: force 7.4% pme mesh/force 0.887 Step Time 113000 113.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46151e+03 2.45937e+04 1.77753e+04 2.01644e+02 3.36647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66136e+04 -2.46348e+03 -2.58957e+05 9.50237e+02 1.03570e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.27951e+02 -1.43226e+05 5.52795e+04 -8.79466e+04 -8.59246e+04 Temperature Pressure (bar) Constr. rmsd 2.95888e+02 -1.91343e+02 1.37016e-06 DD step 113999 vol min/aver 0.796 load imb.: force 5.3% pme mesh/force 0.908 Step Time 114000 114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50533e+03 2.39480e+04 1.79023e+04 2.17641e+02 3.44196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64815e+04 -2.45403e+03 -2.58428e+05 9.72267e+02 8.96201e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.29030e+02 -1.43194e+05 5.52685e+04 -8.79257e+04 -8.59479e+04 Temperature Pressure (bar) Constr. rmsd 2.95829e+02 -9.30376e+01 1.37743e-06 DD step 114999 vol min/aver 0.744 load imb.: force 9.4% pme mesh/force 0.892 Step Time 115000 115.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45640e+03 2.41944e+04 1.78282e+04 2.02031e+02 3.33866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66191e+04 -2.47597e+03 -2.58346e+05 9.26242e+02 1.01887e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.15065e+02 -1.43040e+05 5.52077e+04 -8.78319e+04 -8.59565e+04 Temperature Pressure (bar) Constr. rmsd 2.95503e+02 -1.48334e+02 1.36452e-06 DD step 115999 vol min/aver 0.796 load imb.: force 7.9% pme mesh/force 0.912 Step Time 116000 116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43975e+03 2.43504e+04 1.78641e+04 1.88311e+02 3.51489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64521e+04 -2.16305e+03 -2.59066e+05 9.06842e+02 1.05719e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.31641e+02 -1.43276e+05 5.55033e+04 -8.77723e+04 -8.59605e+04 Temperature Pressure (bar) Constr. rmsd 2.97085e+02 2.04711e+02 1.38588e-06 DD step 116999 vol min/aver 0.778 load imb.: force 6.7% pme mesh/force 0.895 Step Time 117000 117.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50165e+03 2.43012e+04 1.80586e+04 2.22639e+02 3.34837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64867e+04 -1.90019e+03 -2.58696e+05 9.51682e+02 1.13465e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.55776e+02 -1.42456e+05 5.47025e+04 -8.77536e+04 -8.59651e+04 Temperature Pressure (bar) Constr. rmsd 2.92799e+02 -9.13949e+01 1.38884e-06 DD step 117999 vol min/aver 0.747 load imb.: force 6.2% pme mesh/force 0.903 Step Time 118000 118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55578e+03 2.48112e+04 1.78273e+04 1.59207e+02 3.36898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64179e+04 -1.96101e+03 -2.59123e+05 9.75815e+02 1.15413e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.27210e+02 -1.42725e+05 5.49432e+04 -8.77817e+04 -8.59797e+04 Temperature Pressure (bar) Constr. rmsd 2.94087e+02 5.32209e+01 1.40215e-06 DD step 118999 vol min/aver 0.735 load imb.: force 6.6% pme mesh/force 0.900 Step Time 119000 119.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44355e+03 2.47738e+04 1.79440e+04 1.91748e+02 3.44876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64115e+04 -2.41357e+03 -2.58887e+05 9.47550e+02 1.00730e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.09759e+02 -1.42929e+05 5.50987e+04 -8.78304e+04 -8.59876e+04 Temperature Pressure (bar) Constr. rmsd 2.94920e+02 -2.86686e+02 1.38889e-06 DD step 119999 vol min/aver 0.734 load imb.: force 5.0% pme mesh/force 0.907 Step Time 120000 120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49894e+03 2.45096e+04 1.79162e+04 2.20204e+02 3.40968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.64796e+04 -1.81512e+03 -2.59667e+05 9.65113e+02 9.67580e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.28056e+02 -1.43258e+05 5.54240e+04 -8.78342e+04 -8.60015e+04 Temperature Pressure (bar) Constr. rmsd 2.96661e+02 -5.46614e+01 1.40177e-06 DD step 120999 vol min/aver 0.716 load imb.: force 6.8% pme mesh/force 0.900 Step Time 121000 121.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49386e+03 2.44757e+04 1.80276e+04 1.66707e+02 3.39356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63543e+04 -2.59031e+03 -2.58543e+05 9.80523e+02 1.07224e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.10732e+02 -1.43023e+05 5.51110e+04 -8.79125e+04 -8.60139e+04 Temperature Pressure (bar) Constr. rmsd 2.94986e+02 -7.51229e+01 1.41114e-06 DD step 121999 vol min/aver 0.763 load imb.: force 5.3% pme mesh/force 0.891 Step Time 122000 122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60478e+03 2.42886e+04 1.79014e+04 2.03770e+02 3.48450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65054e+04 -2.27791e+03 -2.58801e+05 9.29161e+02 8.63830e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.13179e+02 -1.42962e+05 5.51445e+04 -8.78178e+04 -8.60191e+04 Temperature Pressure (bar) Constr. rmsd 2.95165e+02 -9.09727e+01 1.38002e-06 DD step 122999 vol min/aver 0.769 load imb.: force 7.3% pme mesh/force 0.895 Step Time 123000 123.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38403e+03 2.45439e+04 1.78713e+04 1.49175e+02 3.44956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65037e+04 -2.61103e+03 -2.58192e+05 9.36409e+02 9.66958e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.51280e+02 -1.42716e+05 5.49981e+04 -8.77184e+04 -8.60338e+04 Temperature Pressure (bar) Constr. rmsd 2.94381e+02 4.13863e+02 1.38852e-06 DD step 123999 vol min/aver 0.726 load imb.: force 4.7% pme mesh/force 0.895 Step Time 124000 124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71130e+03 2.42848e+04 1.78049e+04 1.87653e+02 3.38284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.66170e+04 -2.46770e+03 -2.58717e+05 9.98930e+02 9.08802e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.26011e+01 -1.43014e+05 5.52277e+04 -8.77864e+04 -8.60443e+04 Temperature Pressure (bar) Constr. rmsd 2.95610e+02 -2.86187e+01 1.39357e-06 DD step 124999 vol min/aver 0.746 load imb.: force 5.9% pme mesh/force 0.906 Step Time 125000 125.00000 Writing checkpoint, step 125000 at Thu Mar 9 09:36:04 2023 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54601e+03 2.44228e+04 1.77417e+04 2.17355e+02 3.44454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.63375e+04 -1.54874e+03 -2.59429e+05 9.39394e+02 9.50823e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.25054e+02 -1.43109e+05 5.52354e+04 -8.78731e+04 -8.60525e+04 Temperature Pressure (bar) Constr. rmsd 2.95652e+02 -8.75822e+00 1.38813e-06 Energy conservation over simulation part #1 of length 125 ns, time 0 to 125 ns Conserved energy drift: -5.18e-04 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 125001 steps using 1251 frames Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50748e+03 2.43525e+04 1.78561e+04 1.87227e+02 3.39273e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 6.65081e+04 -2.37939e+03 -2.58284e+05 9.58234e+02 8.75787e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.26383e+02 -1.42687e+05 5.52841e+04 -8.74024e+04 -8.53871e+04 Temperature Pressure (bar) Constr. rmsd 2.95912e+02 -9.02238e+01 0.00000e+00 Box-X Box-Y Box-Z 4.91976e+00 4.91976e+00 8.24697e+00 Total Virial (kJ/mol) 1.83214e+04 2.89959e+01 -6.02602e+01 2.89514e+01 1.88485e+04 -2.71608e+01 -6.01995e+01 -2.73267e+01 1.97932e+04 Pressure (bar) -3.43811e+01 -8.73322e+00 4.30088e+00 -8.72507e+00 -1.25494e+02 -6.66188e+00 4.29088e+00 -6.63395e+00 -1.10796e+02 T-MEMB T-SOLV 2.95855e+02 2.95982e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 14641.504774 131773.543 0.1 NxN Ewald Elec. + LJ [F] 2164615.988832 168840047.129 92.5 NxN Ewald Elec. + LJ [V&F] 21882.532080 2822846.638 1.5 NxN Ewald Elec. [F] 43426.757088 2649032.182 1.5 NxN Ewald Elec. [V&F] 439.013200 36877.109 0.0 1,4 nonbonded interactions 3360.026880 302402.419 0.2 Calc Weights 7662.436299 275847.707 0.2 Spread Q Bspline 163465.307712 326930.615 0.2 Gather F Bspline 163465.307712 980791.846 0.5 3D-FFT 538345.306728 4306762.454 2.4 Solve PME 882.007056 56448.452 0.0 Reset In Box 25.541250 76.624 0.0 CG-CoM 25.561683 76.685 0.0 Bonds 500.004000 29500.236 0.0 Propers 4110.032880 941197.530 0.5 Impropers 20.000160 4160.033 0.0 Dihedral Restr. 30.000240 6000.048 0.0 Pos. Restr. 10.000080 500.004 0.0 Virial 291.435813 5245.845 0.0 Stop-CM 25.561683 255.617 0.0 P-Coupling 255.432933 1532.598 0.0 Calc-Ekin 510.865866 13793.378 0.0 Lincs 780.006240 46800.374 0.0 Lincs-Mat 4920.039360 19680.157 0.0 Constraint-V 2824.147593 25417.328 0.0 Constraint-Vir 204.428853 4906.292 0.0 Settle 421.378371 155909.997 0.1 Urey-Bradley 2440.019520 446523.572 0.2 ----------------------------------------------------------------------------- Total 182431336.414 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 116830.2 Dynamic load balancing report: DLB was permanently on during the run per user request. Average load imbalance: 7.2%. The balanceable part of the MD step is 84%, load imbalance is computed from this. Part of the total run time spent waiting due to load imbalance: 6.0%. Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % Average PME mesh/force load: 0.910 Part of the total run time spent waiting due to PP/PME imbalance: 1.6 % NOTE: 6.0 % of the available CPU time was lost due to load imbalance in the domain decomposition. You can consider manually changing the decomposition (option -dd); e.g. by using fewer domains along the box dimension in which there is considerable inhomogeneity in the simulated system. R E A L C Y C L E A N D T I M E A C C O U N T I N G On 64 MPI ranks doing PP, and on 16 MPI ranks doing PME Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 64 1 1250 1.155 147.464 1.0 DD comm. load 64 1 1250 0.016 2.069 0.0 DD comm. bounds 64 1 1250 0.114 14.562 0.1 Send X to PME 64 1 125001 0.179 22.860 0.2 Neighbor search 64 1 1251 1.766 225.566 1.5 Comm. coord. 64 1 123750 5.536 706.926 4.8 Force 64 1 125001 67.209 8582.375 57.7 Wait + Comm. F 64 1 125001 9.387 1198.754 8.1 PME mesh * 16 1 125001 72.036 2299.688 15.5 PME wait for PP * 20.261 646.803 4.4 Wait + Recv. PME F 64 1 125001 1.443 184.311 1.2 NB X/F buffer ops. 64 1 372501 2.185 279.058 1.9 Write traj. 64 1 26 0.009 1.206 0.0 Update 64 1 125001 0.432 55.120 0.4 Constraints 64 1 125001 1.576 201.222 1.4 Comm. energies 64 1 12501 1.769 225.847 1.5 Rest 0.343 43.823 0.3 ----------------------------------------------------------------------------- Total 93.120 14863.954 100.0 ----------------------------------------------------------------------------- (*) Note that with separate PME ranks, the walltime column actually sums to twice the total reported, but the cycle count total and % are correct. ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME redist. X/F 16 1 250002 11.734 374.604 2.5 PME spread 16 1 125001 15.780 503.753 3.4 PME gather 16 1 125001 13.483 430.445 2.9 PME 3D-FFT 16 1 250002 17.193 548.889 3.7 PME 3D-FFT Comm. 16 1 500004 11.410 364.269 2.5 PME solve Elec 16 1 125001 2.315 73.895 0.5 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 7449.456 93.120 7999.8 (ns/day) (hour/ns) Performance: 115.980 0.207 Finished mdrun on rank 0 Thu Mar 9 09:36:04 2023