:-) 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/7833220/step_1 Process ID: 38683 Command line: gmx_mpi mdrun -deffnm equil_1 -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 392 cores, 392 logical cores Cores per node: 80 - 104 Logical cores per node: 80 - 104 Hardware detected on host c5-11 (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 = -132433 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 = 44 fourier-ny = 44 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 = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+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 = false 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: 25007 20127 ref-t: 323 323 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 1.255 Initializing Domain Decomposition on 80 ranks Dynamic load balancing: on Using update groups, nr 7578, average size 2.7 atoms, max. radius 0.139 nm Minimum cell size due to atom displacement: 0.419 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.446 nm, LJ-14, atoms 1875 1884 multi-body bonded interactions: 0.446 nm, Proper Dih., atoms 1875 1884 Minimum cell size due to bonded interactions: 0.490 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 0.613 nm The maximum allowed number of cells is: X 8 Y 8 Z 13 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 0.875 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 0.41 The maximum allowed distance for atom groups involved in interactions is: non-bonded interactions 1.533 nm two-body bonded interactions (-rdd) 1.533 nm multi-body bonded interactions (-rdd) 0.875 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 1127 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1127 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1127 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 0.055 nm, rlist 1.255 nm inner list: updated every 43 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 0.193 nm, rlist 1.393 nm inner list: updated every 43 steps, buffer 0.086 nm, rlist 1.286 nm Removing pbc first time 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 6232 ++++ 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: 20438 Atoms Atom distribution over 64 domains: av 319 stddev 25 min 264 max 376 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: MEMB 1: SOLV RMS relative constraint deviation after constraining: 5.29e-07 Initial temperature: 324.412 K Started mdrun on rank 0 Thu Mar 9 13:23:20 2023 Step Time 0 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.81606e+02 1.13224e+04 1.91229e+04 7.70346e+01 3.19797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.73769e+04 8.03138e+03 -2.98100e+05 6.57278e+03 0.00000e+00 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.93167e+01 -1.61488e+05 6.08821e+04 -1.00606e+05 -1.00606e+05 Temperature Pressure (bar) Constr. rmsd 3.24475e+02 3.70870e+03 1.45450e-06 DD step 99 vol min/aver 1.000 load imb.: force 27.7% pme mesh/force 2.385 DD step 999 vol min/aver 0.689 load imb.: force 9.8% pme mesh/force 1.461 Step Time 1000 1.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.54602e+03 2.16317e+04 1.95094e+04 2.32450e+02 3.50641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.63167e+04 3.70226e+03 -2.89240e+05 1.24664e+03 1.78258e+03 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.60268e+02 -1.47605e+05 5.56799e+04 -9.19253e+04 -1.00259e+05 Temperature Pressure (bar) Constr. rmsd 2.96750e+02 4.71582e+02 1.36208e-06 DD step 1999 vol min/aver 0.699 load imb.: force 7.5% pme mesh/force 1.602 Step Time 2000 2.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07360e+03 2.28309e+04 1.95206e+04 2.16423e+02 3.58410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.57650e+04 8.44276e+02 -2.84858e+05 1.13995e+03 1.81747e+03 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.33132e+02 -1.44933e+05 5.72140e+04 -8.77188e+04 -1.00272e+05 Temperature Pressure (bar) Constr. rmsd 3.04926e+02 -8.67419e+02 1.37466e-06 DD step 2999 vol min/aver 0.658 load imb.: force 11.9% pme mesh/force 1.491 Step Time 3000 3.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22871e+03 2.40293e+04 1.91804e+04 2.08797e+02 3.54154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.56723e+04 -5.45756e+02 -2.82751e+05 1.08806e+03 7.05313e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.50930e+02 -1.44491e+05 5.91030e+04 -8.53880e+04 -1.00277e+05 Temperature Pressure (bar) Constr. rmsd 3.14994e+02 -5.92530e+02 1.40987e-06 step 3400: timed with pme grid 44 44 72, coulomb cutoff 1.200: 200.3 M-cycles step 3600: timed with pme grid 40 40 64, coulomb cutoff 1.328: 194.7 M-cycles step 3800: timed with pme grid 36 36 60, coulomb cutoff 1.417: 493.8 M-cycles step 4000: timed with pme grid 36 36 64, coulomb cutoff 1.401: 579.6 M-cycles DD step 3999 vol min/aver 0.598 load imb.: force 19.2% pme mesh/force 1.998 Step Time 4000 4.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45450e+03 2.47364e+04 1.88281e+04 2.03055e+02 3.48287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.55849e+04 -1.14023e+03 -2.81531e+05 7.71256e+02 3.30933e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.50058e+02 -1.44129e+05 6.00084e+04 -8.41203e+04 -1.00285e+05 Temperature Pressure (bar) Constr. rmsd 3.19819e+02 -5.12692e+02 1.40422e-06 step 4200: timed with pme grid 40 40 64, coulomb cutoff 1.328: 359.4 M-cycles step 4400: timed with pme grid 40 40 72, coulomb cutoff 1.260: 243.0 M-cycles step 4600: timed with pme grid 42 42 72, coulomb cutoff 1.200: 513.0 M-cycles step 4800: timed with pme grid 44 44 72, coulomb cutoff 1.200: 179.7 M-cycles step 5000: timed with pme grid 40 40 64, coulomb cutoff 1.328: 170.1 M-cycles DD step 4999 vol min/aver 0.583 load imb.: force 9.7% pme mesh/force 1.185 Step Time 5000 5.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58511e+03 2.51151e+04 1.86102e+04 1.83061e+02 3.41972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.58819e+04 -7.00575e+02 -2.82466e+05 9.68480e+02 5.02068e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.61419e+02 -1.43739e+05 6.04680e+04 -8.32714e+04 -1.00300e+05 Temperature Pressure (bar) Constr. rmsd 3.22268e+02 -6.35234e+02 1.38211e-06 step 5200: timed with pme grid 40 40 72, coulomb cutoff 1.260: 148.7 M-cycles step 5400: timed with pme grid 42 42 72, coulomb cutoff 1.200: 221.9 M-cycles step 5600: timed with pme grid 44 44 72, coulomb cutoff 1.200: 176.0 M-cycles step 5800: timed with pme grid 40 40 72, coulomb cutoff 1.260: 254.9 M-cycles optimal pme grid 40 40 72, coulomb cutoff 1.260 DD step 5999 vol min/aver 0.609 load imb.: force 6.7% pme mesh/force 1.417 Step Time 6000 6.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57666e+03 2.55934e+04 1.86346e+04 2.12765e+02 3.37861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.52578e+04 -8.12761e+02 -2.81578e+05 8.98181e+02 5.63898e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.89310e+02 -1.43086e+05 6.03166e+04 -8.27692e+04 -1.00307e+05 Temperature Pressure (bar) Constr. rmsd 3.21461e+02 -7.49934e+02 1.36574e-06 DD step 6999 vol min/aver 0.605 load imb.: force 13.0% pme mesh/force 2.220 Step Time 7000 7.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.94046e+03 2.57883e+04 1.85838e+04 2.37036e+02 3.41123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.55715e+04 -8.70109e+02 -2.82499e+05 8.69946e+02 4.93851e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.07121e+02 -1.43266e+05 6.07827e+04 -8.24833e+04 -1.00317e+05 Temperature Pressure (bar) Constr. rmsd 3.23945e+02 -1.09991e+03 1.39525e-06 DD step 7999 vol min/aver 0.559 load imb.: force 9.8% pme mesh/force 1.590 Step Time 8000 8.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71373e+03 2.59877e+04 1.84648e+04 2.53334e+02 3.44317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.54137e+04 -1.88829e+03 -2.80561e+05 9.50091e+02 3.65023e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.65688e+02 -1.42692e+05 6.03362e+04 -8.23555e+04 -1.00332e+05 Temperature Pressure (bar) Constr. rmsd 3.21566e+02 -5.75866e+02 1.42670e-06 DD step 8999 vol min/aver 0.558 load imb.: force 15.9% pme mesh/force 1.345 Step Time 9000 9.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86020e+03 2.58665e+04 1.85015e+04 1.97066e+02 3.40856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.51400e+04 -1.15361e+03 -2.81321e+05 9.04185e+02 2.99697e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.82041e+02 -1.43115e+05 6.08015e+04 -8.23137e+04 -1.00346e+05 Temperature Pressure (bar) Constr. rmsd 3.24046e+02 -5.90747e+02 1.42109e-06 DD step 9999 vol min/aver 0.569 load imb.: force 8.6% pme mesh/force 2.071 Step Time 10000 10.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.91111e+03 2.65039e+04 1.82990e+04 2.58051e+02 3.11104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.50721e+04 -1.47543e+03 -2.81144e+05 8.88224e+02 3.17966e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.58674e+02 -1.43099e+05 6.06454e+04 -8.24536e+04 -1.00356e+05 Temperature Pressure (bar) Constr. rmsd 3.23214e+02 -1.19273e+03 1.40884e-06 DD step 10999 vol min/aver 0.584 load imb.: force 15.2% pme mesh/force 1.146 Step Time 11000 11.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.98409e+03 2.64004e+04 1.82030e+04 2.27214e+02 3.29807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.53096e+04 -1.61045e+03 -2.81433e+05 8.64441e+02 3.38458e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.04139e+02 -1.43214e+05 6.05598e+04 -8.26547e+04 -1.00348e+05 Temperature Pressure (bar) Constr. rmsd 3.22757e+02 -9.11506e+02 1.42299e-06 DD step 11999 vol min/aver 0.656 load imb.: force 7.4% pme mesh/force 1.309 Step Time 12000 12.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.97846e+03 2.60812e+04 1.79464e+04 2.12760e+02 3.29652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.55665e+04 -1.52906e+03 -2.82074e+05 8.83562e+02 3.15177e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.02763e+02 -1.44119e+05 6.13569e+04 -8.27625e+04 -1.00377e+05 Temperature Pressure (bar) Constr. rmsd 3.27006e+02 -1.30209e+03 1.44455e-06 DD step 12999 vol min/aver 0.719 load imb.: force 8.3% pme mesh/force 1.705 Step Time 13000 13.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.01541e+03 2.60997e+04 1.81272e+04 1.99880e+02 3.26070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.51263e+04 -1.79679e+03 -2.81384e+05 8.72745e+02 2.83081e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.81323e+02 -1.44014e+05 6.10155e+04 -8.29990e+04 -1.00387e+05 Temperature Pressure (bar) Constr. rmsd 3.25186e+02 -8.68001e+02 1.42255e-06 DD step 13999 vol min/aver 0.723 load imb.: force 9.6% pme mesh/force 1.371 Step Time 14000 14.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.01894e+03 2.66068e+04 1.79384e+04 2.12725e+02 3.37116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.51143e+04 -1.45021e+03 -2.81664e+05 8.69203e+02 2.51841e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.05963e+02 -1.43525e+05 6.04173e+04 -8.31077e+04 -1.00396e+05 Temperature Pressure (bar) Constr. rmsd 3.21998e+02 -8.02155e+02 1.43750e-06 DD step 14999 vol min/aver 0.656 load imb.: force 5.0% pme mesh/force 1.479 Step Time 15000 15.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.98052e+03 2.64091e+04 1.80448e+04 2.27221e+02 3.33419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.50946e+04 -1.63993e+03 -2.81490e+05 8.08447e+02 2.88467e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.19082e+02 -1.43723e+05 6.05521e+04 -8.31709e+04 -1.00407e+05 Temperature Pressure (bar) Constr. rmsd 3.22716e+02 -1.44216e+03 1.43666e-06 DD step 15999 vol min/aver 0.669 load imb.: force 4.7% pme mesh/force 1.297 Step Time 16000 16.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.99392e+03 2.66319e+04 1.80600e+04 2.24437e+02 3.33431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.49317e+04 -1.66173e+03 -2.81830e+05 8.21429e+02 2.60739e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.74367e+02 -1.44059e+05 6.07165e+04 -8.33426e+04 -1.00427e+05 Temperature Pressure (bar) Constr. rmsd 3.23593e+02 -8.00788e+02 1.39480e-06 DD step 16999 vol min/aver 0.657 load imb.: force 8.9% pme mesh/force 1.398 Step Time 17000 17.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86313e+03 2.64318e+04 1.78988e+04 2.13370e+02 3.21206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.48496e+04 -1.83854e+03 -2.81393e+05 9.16631e+02 2.86547e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.97191e+02 -1.44362e+05 6.08553e+04 -8.35068e+04 -1.00447e+05 Temperature Pressure (bar) Constr. rmsd 3.24332e+02 -1.13777e+03 1.38951e-06 DD step 17999 vol min/aver 0.669 load imb.: force 5.1% pme mesh/force 1.432 Step Time 18000 18.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.15906e+03 2.60929e+04 1.79992e+04 2.40637e+02 3.28308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.49951e+04 -1.37162e+03 -2.81981e+05 8.19627e+02 2.84073e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.58643e+02 -1.44320e+05 6.07048e+04 -8.36154e+04 -1.00465e+05 Temperature Pressure (bar) Constr. rmsd 3.23530e+02 -8.39989e+02 1.39590e-06 DD step 18999 vol min/aver 0.631 load imb.: force 7.0% pme mesh/force 1.343 Step Time 19000 19.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.94664e+03 2.65880e+04 1.77464e+04 2.24850e+02 3.17703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.50483e+04 -1.68646e+03 -2.81753e+05 8.66358e+02 2.66809e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.76014e+02 -1.44399e+05 6.05690e+04 -8.38297e+04 -1.00489e+05 Temperature Pressure (bar) Constr. rmsd 3.22806e+02 -1.24546e+03 1.43522e-06 DD step 19999 vol min/aver 0.596 load imb.: force 7.0% pme mesh/force 1.344 Step Time 20000 20.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.19871e+03 2.65406e+04 1.76256e+04 2.23135e+02 3.18187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.50430e+04 -1.42891e+03 -2.82168e+05 8.26729e+02 2.62911e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.84692e+02 -1.44510e+05 6.06972e+04 -8.38127e+04 -1.00499e+05 Temperature Pressure (bar) Constr. rmsd 3.23490e+02 -1.24652e+03 1.40019e-06 DD step 20999 vol min/aver 0.478 load imb.: force 10.8% pme mesh/force 2.340 Step Time 21000 21.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.92630e+03 2.63648e+04 1.78818e+04 1.97037e+02 3.25101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.52328e+04 -1.61342e+03 -2.81873e+05 8.30935e+02 2.55819e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.75962e+02 -1.44370e+05 6.05233e+04 -8.38464e+04 -1.00510e+05 Temperature Pressure (bar) Constr. rmsd 3.22563e+02 -5.98080e+02 1.40792e-06 DD step 21999 vol min/aver 0.523 load imb.: force 10.2% pme mesh/force 1.183 Step Time 22000 22.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.98603e+03 2.64473e+04 1.79891e+04 2.18945e+02 3.30444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.50961e+04 -1.22014e+03 -2.82612e+05 8.55463e+02 2.96387e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.45325e+02 -1.44493e+05 6.05110e+04 -8.39822e+04 -1.00527e+05 Temperature Pressure (bar) Constr. rmsd 3.22498e+02 -8.21117e+02 1.44676e-06 DD step 22999 vol min/aver 0.689 load imb.: force 27.3% pme mesh/force 1.319 Step Time 23000 23.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.93528e+03 2.63979e+04 1.78941e+04 2.36635e+02 3.28809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.51864e+04 -1.73806e+03 -2.82820e+05 8.61339e+02 3.02633e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.90895e+02 -1.45265e+05 6.11564e+04 -8.41083e+04 -1.00536e+05 Temperature Pressure (bar) Constr. rmsd 3.25937e+02 -7.39235e+02 1.43445e-06 DD step 23999 vol min/aver 0.658 load imb.: force 8.3% pme mesh/force 1.224 Step Time 24000 24.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.00628e+03 2.65501e+04 1.76863e+04 1.97437e+02 3.24306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.50910e+04 -1.74191e+03 -2.82074e+05 8.51024e+02 2.96088e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.71528e+02 -1.44723e+05 6.05326e+04 -8.41904e+04 -1.00543e+05 Temperature Pressure (bar) Constr. rmsd 3.22613e+02 -8.82770e+02 1.43182e-06 DD step 24999 vol min/aver 0.566 load imb.: force 13.0% pme mesh/force 2.002 Step Time 25000 25.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.15084e+03 2.60377e+04 1.77916e+04 2.40798e+02 3.34046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.52655e+04 -1.95794e+03 -2.82617e+05 8.81117e+02 2.65048e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.90483e+02 -1.45411e+05 6.11092e+04 -8.43020e+04 -1.00562e+05 Temperature Pressure (bar) Constr. rmsd 3.25685e+02 -9.14098e+02 1.40605e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25999 vol min/aver 0.508! load imb.: force 11.3% pme mesh/force 1.416 Step Time 26000 26.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.99415e+03 2.67550e+04 1.77093e+04 2.39525e+02 3.15043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.50199e+04 -1.74420e+03 -2.82480e+05 8.86794e+02 2.53480e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.17568e+02 -1.44998e+05 6.04756e+04 -8.45228e+04 -1.00569e+05 Temperature Pressure (bar) Constr. rmsd 3.22309e+02 -7.66537e+02 1.38305e-06 DD step 26999 vol min/aver 0.538 load imb.: force 13.6% pme mesh/force 1.188 Step Time 27000 27.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86369e+03 2.68005e+04 1.77355e+04 1.89944e+02 3.12837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.49772e+04 -1.21349e+03 -2.83026e+05 8.75530e+02 2.38458e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.76907e+02 -1.45253e+05 6.05947e+04 -8.46587e+04 -1.00584e+05 Temperature Pressure (bar) Constr. rmsd 3.22944e+02 -5.42837e+02 1.42360e-06 DD step 27999 vol min/aver 0.534 load imb.: force 11.1% pme mesh/force 1.982 Step Time 28000 28.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.06878e+03 2.67698e+04 1.76785e+04 2.31920e+02 3.27929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.46697e+04 -1.36499e+03 -2.82656e+05 8.63094e+02 2.40853e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.81880e+02 -1.45037e+05 6.03078e+04 -8.47294e+04 -1.00592e+05 Temperature Pressure (bar) Constr. rmsd 3.21415e+02 -6.40470e+02 1.41559e-06 DD step 28999 vol min/aver 0.541 load imb.: force 7.8% pme mesh/force 1.530 Step Time 29000 29.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.07707e+03 2.65512e+04 1.76524e+04 1.97366e+02 3.24759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.49006e+04 -1.47735e+03 -2.83075e+05 8.45936e+02 2.72590e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.82899e+02 -1.45625e+05 6.07522e+04 -8.48729e+04 -1.00602e+05 Temperature Pressure (bar) Constr. rmsd 3.23783e+02 -8.15324e+02 1.39647e-06 DD step 29999 vol min/aver 0.575 load imb.: force 11.5% pme mesh/force 1.160 Step Time 30000 30.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.03117e+03 2.64695e+04 1.76800e+04 2.26234e+02 3.23651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.49971e+04 -1.38032e+03 -2.82861e+05 8.46358e+02 2.15907e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.59841e+02 -1.45379e+05 6.04079e+04 -8.49710e+04 -1.00605e+05 Temperature Pressure (bar) Constr. rmsd 3.21948e+02 -6.62464e+02 1.42590e-06 DD step 30999 vol min/aver 0.603 load imb.: force 7.5% pme mesh/force 1.161 Step Time 31000 31.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.98111e+03 2.66155e+04 1.76472e+04 2.27364e+02 3.33131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.48203e+04 -1.14727e+03 -2.83146e+05 8.27381e+02 2.23798e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.77988e+02 -1.45441e+05 6.03386e+04 -8.51024e+04 -1.00616e+05 Temperature Pressure (bar) Constr. rmsd 3.21579e+02 -8.27278e+01 1.40803e-06 DD step 31999 vol min/aver 0.589 load imb.: force 8.0% pme mesh/force 1.174 Step Time 32000 32.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.04528e+03 2.65460e+04 1.77836e+04 1.81131e+02 3.22597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.47239e+04 -2.01735e+03 -2.82675e+05 8.08011e+02 1.71157e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.87318e+02 -1.46020e+05 6.06783e+04 -8.53413e+04 -1.00636e+05 Temperature Pressure (bar) Constr. rmsd 3.23389e+02 -6.38623e+02 1.41248e-06 DD step 32999 vol min/aver 0.580 load imb.: force 8.0% pme mesh/force 1.181 Step Time 33000 33.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.95942e+03 2.62339e+04 1.78058e+04 1.93376e+02 3.23334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.49806e+04 -1.42529e+03 -2.83967e+05 8.42293e+02 2.04125e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.05910e+02 -1.46733e+05 6.12365e+04 -8.54969e+04 -1.00641e+05 Temperature Pressure (bar) Constr. rmsd 3.26364e+02 -7.04276e+02 1.44573e-06 DD step 33999 vol min/aver 0.598 load imb.: force 6.0% pme mesh/force 1.153 Step Time 34000 34.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.98315e+03 2.62539e+04 1.75646e+04 2.41359e+02 3.29203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.48862e+04 -1.60479e+03 -2.83440e+05 8.63566e+02 2.00785e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.43128e+02 -1.46617e+05 6.09101e+04 -8.57065e+04 -1.00649e+05 Temperature Pressure (bar) Constr. rmsd 3.24624e+02 -1.30891e+02 1.42547e-06 DD step 34999 vol min/aver 0.607 load imb.: force 7.8% pme mesh/force 1.188 Step Time 35000 35.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.02718e+03 2.64139e+04 1.77277e+04 2.35353e+02 3.19991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.46768e+04 -1.38640e+03 -2.84178e+05 8.28031e+02 2.18873e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.09442e+02 -1.47027e+05 6.12429e+04 -8.57845e+04 -1.00661e+05 Temperature Pressure (bar) Constr. rmsd 3.26398e+02 -5.83804e+02 1.41005e-06 DD step 35999 vol min/aver 0.589 load imb.: force 6.5% pme mesh/force 1.191 Step Time 36000 36.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.94372e+03 2.66781e+04 1.76002e+04 2.07376e+02 3.18501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.47151e+04 -2.10067e+03 -2.82906e+05 8.16859e+02 1.97284e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.03085e+02 -1.46460e+05 6.05264e+04 -8.59335e+04 -1.00668e+05 Temperature Pressure (bar) Constr. rmsd 3.22579e+02 -5.85906e+02 1.41478e-06 DD step 36999 vol min/aver 0.622 load imb.: force 6.1% pme mesh/force 1.198 Step Time 37000 37.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.98253e+03 2.62190e+04 1.76611e+04 1.59363e+02 3.37887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.49532e+04 -1.68327e+03 -2.83258e+05 8.16335e+02 1.91294e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.79495e+02 -1.46401e+05 6.03878e+04 -8.60127e+04 -1.00690e+05 Temperature Pressure (bar) Constr. rmsd 3.21841e+02 -2.79938e+02 1.42455e-06 DD step 37999 vol min/aver 0.621 load imb.: force 5.7% pme mesh/force 1.289 Step Time 38000 38.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.01546e+03 2.60920e+04 1.75575e+04 1.67252e+02 3.37996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.48530e+04 -1.55675e+03 -2.83328e+05 8.27220e+02 1.56549e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.72695e+02 -1.46664e+05 6.06390e+04 -8.60246e+04 -1.00711e+05 Temperature Pressure (bar) Constr. rmsd 3.23180e+02 -3.07632e+01 1.41467e-06 DD step 38999 vol min/aver 0.587 load imb.: force 6.6% pme mesh/force 1.166 Step Time 39000 39.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79008e+03 2.67963e+04 1.75881e+04 1.91718e+02 3.27174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.48403e+04 -2.30974e+03 -2.82674e+05 8.11009e+02 1.87274e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.91804e+02 -1.46315e+05 6.02556e+04 -8.60597e+04 -1.00715e+05 Temperature Pressure (bar) Constr. rmsd 3.21136e+02 -7.05848e+02 1.43460e-06 DD step 39999 vol min/aver 0.613 load imb.: force 5.4% pme mesh/force 1.260 Step Time 40000 40.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.98149e+03 2.65757e+04 1.76303e+04 1.96186e+02 3.19140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.44797e+04 -1.73474e+03 -2.83587e+05 8.06209e+02 2.11078e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.35616e+02 -1.47114e+05 6.08751e+04 -8.62393e+04 -1.00729e+05 Temperature Pressure (bar) Constr. rmsd 3.24438e+02 -2.07647e+02 1.43988e-06 DD step 40999 vol min/aver 0.490 load imb.: force 16.2% pme mesh/force 2.972 Step Time 41000 41.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86722e+03 2.64863e+04 1.77523e+04 2.05684e+02 3.32213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.48187e+04 -1.49527e+03 -2.83743e+05 7.67083e+02 2.22449e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.67040e+02 -1.46630e+05 6.02855e+04 -8.63442e+04 -1.00742e+05 Temperature Pressure (bar) Constr. rmsd 3.21296e+02 -1.05059e+01 1.45890e-06 DD step 41999 vol min/aver 0.522 load imb.: force 21.5% pme mesh/force 1.101 Step Time 42000 42.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86776e+03 2.67069e+04 1.76408e+04 2.38655e+02 3.23796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.44446e+04 -6.89515e+02 -2.84859e+05 8.38991e+02 1.87946e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.87898e+02 -1.47197e+05 6.07301e+04 -8.64667e+04 -1.00748e+05 Temperature Pressure (bar) Constr. rmsd 3.23665e+02 1.48915e+02 1.41153e-06 DD step 42999 vol min/aver 0.582 load imb.: force 5.4% pme mesh/force 1.246 Step Time 43000 43.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.10390e+03 2.61914e+04 1.75278e+04 1.91742e+02 3.20196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.42896e+04 -7.95946e+02 -2.83698e+05 7.97157e+02 1.91865e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.63292e+02 -1.46835e+05 6.03717e+04 -8.64631e+04 -1.00762e+05 Temperature Pressure (bar) Constr. rmsd 3.21755e+02 -2.00443e+02 1.42504e-06 DD step 43999 vol min/aver 0.576 load imb.: force 8.7% pme mesh/force 1.261 Step Time 44000 44.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.07108e+03 2.64881e+04 1.75152e+04 1.69584e+02 3.24925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.42317e+04 -6.12562e+02 -2.84252e+05 8.01957e+02 2.13071e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.98444e+02 -1.46926e+05 6.05098e+04 -8.64165e+04 -1.00781e+05 Temperature Pressure (bar) Constr. rmsd 3.22491e+02 -2.78034e+02 1.41980e-06 DD step 44999 vol min/aver 0.570 load imb.: force 10.2% pme mesh/force 1.172 Step Time 45000 45.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.84693e+03 2.64842e+04 1.77294e+04 1.80226e+02 3.23595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43769e+04 -1.55126e+03 -2.83409e+05 8.39591e+02 2.05881e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.62147e+02 -1.46899e+05 6.04882e+04 -8.64111e+04 -1.00788e+05 Temperature Pressure (bar) Constr. rmsd 3.22376e+02 -4.62814e+02 1.43403e-06 DD step 45999 vol min/aver 0.507 load imb.: force 10.3% pme mesh/force 1.935 Step Time 46000 46.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.89061e+03 2.66409e+04 1.77352e+04 2.34494e+02 3.24855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41714e+04 -1.26966e+03 -2.83890e+05 7.74493e+02 2.03247e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.85708e+02 -1.47075e+05 6.06733e+04 -8.64022e+04 -1.00793e+05 Temperature Pressure (bar) Constr. rmsd 3.23362e+02 -3.55442e+02 1.42465e-06 DD step 46999 vol min/aver 0.516 load imb.: force 6.8% pme mesh/force 1.458 Step Time 47000 47.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.07313e+03 2.62012e+04 1.76457e+04 1.95881e+02 3.29152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.42687e+04 -1.85003e+03 -2.83016e+05 7.95823e+02 2.07827e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.89168e+02 -1.46997e+05 6.06163e+04 -8.63809e+04 -1.00805e+05 Temperature Pressure (bar) Constr. rmsd 3.23059e+02 -8.48193e+02 1.42891e-06 DD step 47999 vol min/aver 0.513 load imb.: force 7.1% pme mesh/force 1.459 Step Time 48000 48.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.08002e+03 2.64883e+04 1.76215e+04 2.34849e+02 3.39231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43242e+04 -2.38260e+03 -2.82754e+05 8.83095e+02 2.09530e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.43994e+02 -1.46759e+05 6.04495e+04 -8.63095e+04 -1.00820e+05 Temperature Pressure (bar) Constr. rmsd 3.22170e+02 -5.63565e+02 1.40318e-06 DD step 48999 vol min/aver 0.532 load imb.: force 12.3% pme mesh/force 1.602 Step Time 49000 49.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.04279e+03 2.66162e+04 1.72846e+04 2.43443e+02 3.22489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.45896e+04 -1.53305e+03 -2.84145e+05 8.55157e+02 1.87171e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.65233e+02 -1.47469e+05 6.10623e+04 -8.64063e+04 -1.00820e+05 Temperature Pressure (bar) Constr. rmsd 3.25435e+02 -2.61241e+02 1.43762e-06 DD step 49999 vol min/aver 0.509 load imb.: force 7.6% pme mesh/force 1.666 Step Time 50000 50.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.97437e+03 2.63725e+04 1.74438e+04 1.97264e+02 3.20682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43903e+04 -2.23615e+03 -2.83021e+05 8.44875e+02 1.91628e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.60705e+02 -1.47475e+05 6.09447e+04 -8.65304e+04 -1.00839e+05 Temperature Pressure (bar) Constr. rmsd 3.24809e+02 -5.69875e+02 1.43896e-06 DD step 50999 vol min/aver 0.586 load imb.: force 6.8% pme mesh/force 1.150 Step Time 51000 51.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.90442e+03 2.68057e+04 1.76819e+04 1.94910e+02 3.18005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40055e+04 -1.60885e+03 -2.83227e+05 8.15792e+02 2.17689e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.93924e+02 -1.46836e+05 6.03307e+04 -8.65055e+04 -1.00838e+05 Temperature Pressure (bar) Constr. rmsd 3.21537e+02 -7.49778e+02 1.42043e-06 DD step 51999 vol min/aver 0.672 load imb.: force 7.4% pme mesh/force 1.305 Step Time 52000 52.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.95627e+03 2.66080e+04 1.77079e+04 2.21903e+02 3.20889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41690e+04 -1.79323e+03 -2.83069e+05 8.85794e+02 2.01087e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.51628e+02 -1.46751e+05 6.02825e+04 -8.64688e+04 -1.00859e+05 Temperature Pressure (bar) Constr. rmsd 3.21280e+02 -5.71880e+02 1.41613e-06 DD step 52999 vol min/aver 0.590 load imb.: force 7.3% pme mesh/force 1.131 Step Time 53000 53.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.05619e+03 2.61745e+04 1.77145e+04 1.92398e+02 3.35189e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.45221e+04 -1.16837e+03 -2.83951e+05 8.91529e+02 1.70971e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.71482e+02 -1.46874e+05 6.03979e+04 -8.64762e+04 -1.00890e+05 Temperature Pressure (bar) Constr. rmsd 3.21895e+02 2.75031e+02 1.42786e-06 DD step 53999 vol min/aver 0.586 load imb.: force 6.0% pme mesh/force 1.215 Step Time 54000 54.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.15300e+03 2.60834e+04 1.74235e+04 1.79889e+02 3.21624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43530e+04 -1.56127e+03 -2.83625e+05 8.88903e+02 1.98830e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.65555e+02 -1.47524e+05 6.09922e+04 -8.65316e+04 -1.00904e+05 Temperature Pressure (bar) Constr. rmsd 3.25062e+02 -1.57135e+02 1.42967e-06 DD step 54999 vol min/aver 0.590 load imb.: force 6.3% pme mesh/force 1.195 Step Time 55000 55.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.93211e+03 2.65356e+04 1.77111e+04 2.26918e+02 3.35598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.44255e+04 -2.38200e+03 -2.83104e+05 8.65685e+02 2.17177e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.84077e+02 -1.47032e+05 6.04339e+04 -8.65976e+04 -1.00904e+05 Temperature Pressure (bar) Constr. rmsd 3.22087e+02 -4.98074e+02 1.42670e-06 DD step 55999 vol min/aver 0.580 load imb.: force 8.0% pme mesh/force 1.115 Step Time 56000 56.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.09163e+03 2.66299e+04 1.76005e+04 2.12743e+02 3.30870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41805e+04 -1.62408e+03 -2.83437e+05 8.50662e+02 1.55377e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.64183e+02 -1.46867e+05 6.01901e+04 -8.66772e+04 -1.00913e+05 Temperature Pressure (bar) Constr. rmsd 3.20787e+02 -3.52644e+02 1.44033e-06 DD step 56999 vol min/aver 0.606 load imb.: force 6.0% pme mesh/force 1.199 Step Time 57000 57.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.01435e+03 2.63422e+04 1.76963e+04 2.03594e+02 3.30512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.42360e+04 -1.28422e+03 -2.84311e+05 8.20230e+02 1.54167e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.97522e+02 -1.47626e+05 6.08828e+04 -8.67428e+04 -1.00945e+05 Temperature Pressure (bar) Constr. rmsd 3.24479e+02 1.62148e+02 1.43838e-06 DD step 57999 vol min/aver 0.637 load imb.: force 3.8% pme mesh/force 1.221 Step Time 58000 58.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.10314e+03 2.63647e+04 1.76836e+04 2.56453e+02 3.35682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43725e+04 -1.86811e+03 -2.83811e+05 7.86332e+02 1.73618e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.89433e+02 -1.47392e+05 6.05429e+04 -8.68492e+04 -1.00950e+05 Temperature Pressure (bar) Constr. rmsd 3.22668e+02 -3.53441e+02 1.44995e-06 DD step 58999 vol min/aver 0.619 load imb.: force 5.7% pme mesh/force 1.187 Step Time 59000 59.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86850e+03 2.64375e+04 1.75353e+04 2.08696e+02 3.27671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41859e+04 -8.91185e+02 -2.84476e+05 8.27714e+02 1.86960e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.07758e+02 -1.47633e+05 6.06821e+04 -8.69505e+04 -1.00968e+05 Temperature Pressure (bar) Constr. rmsd 3.23409e+02 -7.96764e+01 1.44839e-06 DD step 59999 vol min/aver 0.579 load imb.: force 5.9% pme mesh/force 1.179 Step Time 60000 60.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.99786e+03 2.68206e+04 1.78072e+04 1.77002e+02 3.32094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.42095e+04 -1.76972e+03 -2.84069e+05 8.56918e+02 2.01461e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.73521e+02 -1.47274e+05 6.03643e+04 -8.69097e+04 -1.00973e+05 Temperature Pressure (bar) Constr. rmsd 3.21716e+02 -4.41236e+02 1.44202e-06 DD step 60999 vol min/aver 0.432 load imb.: force 7.4% pme mesh/force 2.193 Step Time 61000 61.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.87735e+03 2.69956e+04 1.78868e+04 1.98234e+02 3.28405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40587e+04 -1.92244e+03 -2.83750e+05 8.11329e+02 1.84947e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.86224e+02 -1.47190e+05 6.02874e+04 -8.69021e+04 -1.00983e+05 Temperature Pressure (bar) Constr. rmsd 3.21306e+02 1.85814e+01 1.41159e-06 DD step 61999 vol min/aver 0.533 load imb.: force 9.8% pme mesh/force 1.154 Step Time 62000 62.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.20554e+03 2.66803e+04 1.77371e+04 1.84205e+02 3.20163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41093e+04 -1.50498e+03 -2.84307e+05 8.09939e+02 1.61727e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.78931e+02 -1.47543e+05 6.05264e+04 -8.70167e+04 -1.01006e+05 Temperature Pressure (bar) Constr. rmsd 3.22580e+02 -3.29170e+02 1.46433e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 62999 vol min/aver 0.467! load imb.: force 17.3% pme mesh/force 1.374 Step Time 63000 63.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.14320e+03 2.68337e+04 1.76593e+04 2.41130e+02 3.32183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41561e+04 -1.18238e+03 -2.84534e+05 7.68779e+02 1.79178e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.77142e+02 -1.47236e+05 6.02781e+04 -8.69577e+04 -1.01006e+05 Temperature Pressure (bar) Constr. rmsd 3.21256e+02 -2.25353e+02 1.44996e-06 DD step 63999 vol min/aver 0.538 load imb.: force 7.1% pme mesh/force 1.285 Step Time 64000 64.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.11585e+03 2.68885e+04 1.77012e+04 1.87650e+02 3.18795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39643e+04 -1.30431e+03 -2.83888e+05 8.15974e+02 1.99663e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.92768e+02 -1.46939e+05 6.00635e+04 -8.68751e+04 -1.01010e+05 Temperature Pressure (bar) Constr. rmsd 3.20113e+02 -4.27697e+02 1.44535e-06 DD step 64999 vol min/aver 0.499 load imb.: force 6.2% pme mesh/force 1.478 Step Time 65000 65.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.96166e+03 2.66783e+04 1.78874e+04 2.30477e+02 3.24860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39615e+04 -1.14172e+03 -2.84272e+05 8.50047e+02 1.87709e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.65117e+02 -1.47242e+05 6.03975e+04 -8.68448e+04 -1.01028e+05 Temperature Pressure (bar) Constr. rmsd 3.21893e+02 -3.22574e+02 1.45665e-06 DD step 65999 vol min/aver 0.505 load imb.: force 12.5% pme mesh/force 1.199 Step Time 66000 66.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.97476e+03 2.63793e+04 1.78269e+04 2.22380e+02 3.32311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41502e+04 -1.84071e+03 -2.83596e+05 7.92960e+02 1.88116e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.08686e+02 -1.47370e+05 6.07296e+04 -8.66405e+04 -1.01033e+05 Temperature Pressure (bar) Constr. rmsd 3.23662e+02 -3.88260e+02 1.44063e-06 DD step 66999 vol min/aver 0.513 load imb.: force 7.7% pme mesh/force 1.596 Step Time 67000 67.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.99334e+03 2.65169e+04 1.77769e+04 2.01065e+02 3.23598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41776e+04 -1.84301e+03 -2.83302e+05 8.50375e+02 1.75517e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.51768e+02 -1.47065e+05 6.04027e+04 -8.66623e+04 -1.01055e+05 Temperature Pressure (bar) Constr. rmsd 3.21920e+02 -5.35327e+02 1.40139e-06 DD step 67999 vol min/aver 0.488 load imb.: force 4.8% pme mesh/force 1.826 Step Time 68000 68.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.12499e+03 2.69686e+04 1.77220e+04 1.63903e+02 3.32923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40616e+04 -1.68341e+03 -2.83557e+05 8.28734e+02 1.61842e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.06262e+02 -1.46673e+05 5.99602e+04 -8.67128e+04 -1.01049e+05 Temperature Pressure (bar) Constr. rmsd 3.19562e+02 -4.10838e+02 1.45873e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 68999 vol min/aver 0.492! load imb.: force 7.5% pme mesh/force 1.863 Step Time 69000 69.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83354e+03 2.62224e+04 1.76399e+04 1.74145e+02 3.40102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43302e+04 -1.49090e+03 -2.83534e+05 8.47011e+02 1.46338e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.79652e+02 -1.47251e+05 6.05330e+04 -8.67182e+04 -1.01077e+05 Temperature Pressure (bar) Constr. rmsd 3.22615e+02 1.56630e+02 1.40214e-06 DD step 69999 vol min/aver 0.526 load imb.: force 13.2% pme mesh/force 1.788 Step Time 70000 70.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74154e+03 2.65447e+04 1.75053e+04 1.97503e+02 3.29906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.42879e+04 -1.59701e+03 -2.84067e+05 8.25137e+02 1.63318e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.52896e+02 -1.47947e+05 6.11063e+04 -8.68405e+04 -1.01088e+05 Temperature Pressure (bar) Constr. rmsd 3.25670e+02 5.60877e+01 1.43433e-06 DD step 70999 vol min/aver 0.553 load imb.: force 8.1% pme mesh/force 1.465 Step Time 71000 71.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.00442e+03 2.60412e+04 1.75877e+04 1.77222e+02 3.16944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.42581e+04 -1.53919e+03 -2.83912e+05 8.41014e+02 1.97590e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.30293e+02 -1.47944e+05 6.10578e+04 -8.68864e+04 -1.01110e+05 Temperature Pressure (bar) Constr. rmsd 3.25412e+02 -2.85332e+02 1.43299e-06 DD step 71999 vol min/aver 0.605 load imb.: force 7.7% pme mesh/force 1.377 Step Time 72000 72.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.01526e+03 2.64964e+04 1.75152e+04 2.23339e+02 3.13170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.42155e+04 -1.35754e+03 -2.84080e+05 8.35400e+02 2.05258e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.94460e+02 -1.47604e+05 6.07274e+04 -8.68771e+04 -1.01114e+05 Temperature Pressure (bar) Constr. rmsd 3.23651e+02 -4.04614e+02 1.43961e-06 DD step 72999 vol min/aver 0.592 load imb.: force 7.2% pme mesh/force 1.353 Step Time 73000 73.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.87358e+03 2.65922e+04 1.75159e+04 1.78598e+02 3.19829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40543e+04 -1.64954e+03 -2.83211e+05 8.12605e+02 2.01341e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.89268e+02 -1.47245e+05 6.04725e+04 -8.67724e+04 -1.01120e+05 Temperature Pressure (bar) Constr. rmsd 3.22292e+02 -3.97853e+02 1.42636e-06 DD step 73999 vol min/aver 0.602 load imb.: force 8.9% pme mesh/force 1.303 Step Time 74000 74.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.14900e+03 2.66586e+04 1.76746e+04 2.23724e+02 3.18180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37176e+04 -1.49867e+03 -2.83700e+05 8.42719e+02 1.58759e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.34075e+02 -1.47358e+05 6.05687e+04 -8.67891e+04 -1.01126e+05 Temperature Pressure (bar) Constr. rmsd 3.22805e+02 -3.64995e+02 1.43538e-06 DD step 74999 vol min/aver 0.551 load imb.: force 7.2% pme mesh/force 1.519 Step Time 75000 75.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.02843e+03 2.67518e+04 1.76320e+04 2.02282e+02 3.33272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43282e+04 -1.92215e+03 -2.83731e+05 8.00043e+02 1.70675e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.83530e+02 -1.47223e+05 6.04000e+04 -8.68233e+04 -1.01130e+05 Temperature Pressure (bar) Constr. rmsd 3.21906e+02 6.22694e+01 1.43369e-06 DD step 75999 vol min/aver 0.578 load imb.: force 7.8% pme mesh/force 1.206 Step Time 76000 76.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.94781e+03 2.61886e+04 1.75662e+04 2.25094e+02 3.26694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39789e+04 -2.20846e+03 -2.82422e+05 8.57466e+02 1.94977e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.65600e+02 -1.47239e+05 6.05255e+04 -8.67131e+04 -1.01158e+05 Temperature Pressure (bar) Constr. rmsd 3.22575e+02 -6.44084e+02 1.43068e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 76999 vol min/aver 0.580! load imb.: force 10.2% pme mesh/force 1.721 Step Time 77000 77.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74108e+03 2.67979e+04 1.77118e+04 1.78503e+02 3.39294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.42799e+04 -1.73650e+03 -2.83220e+05 8.70833e+02 1.52760e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.88471e+02 -1.46642e+05 5.99913e+04 -8.66509e+04 -1.01162e+05 Temperature Pressure (bar) Constr. rmsd 3.19728e+02 -1.95581e+02 1.43393e-06 DD step 77999 vol min/aver 0.424 load imb.: force 13.6% pme mesh/force 2.514 Step Time 78000 78.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.23676e+03 2.64326e+04 1.77549e+04 1.71451e+02 3.14909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40441e+04 -1.99106e+03 -2.83746e+05 8.22273e+02 1.63226e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.95931e+02 -1.47767e+05 6.11391e+04 -8.66278e+04 -1.01177e+05 Temperature Pressure (bar) Constr. rmsd 3.25845e+02 -3.98413e+02 1.43328e-06 DD step 78999 vol min/aver 0.545 load imb.: force 8.7% pme mesh/force 1.174 Step Time 79000 79.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.95206e+03 2.65463e+04 1.75508e+04 1.96417e+02 3.19571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.42906e+04 -1.11694e+03 -2.84006e+05 8.28129e+02 1.93062e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.02680e+02 -1.47167e+05 6.04603e+04 -8.67071e+04 -1.01202e+05 Temperature Pressure (bar) Constr. rmsd 3.22227e+02 -3.49595e+02 1.43694e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 79999 vol min/aver 0.506! load imb.: force 8.1% pme mesh/force 1.423 Step Time 80000 80.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.27256e+03 2.65027e+04 1.76976e+04 2.24279e+02 3.24446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38633e+04 -1.04831e+03 -2.83690e+05 7.96893e+02 1.80327e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.74017e+02 -1.46782e+05 6.00969e+04 -8.66851e+04 -1.01215e+05 Temperature Pressure (bar) Constr. rmsd 3.20291e+02 -4.02257e+02 1.42838e-06 DD step 80999 vol min/aver 0.582 load imb.: force 5.3% pme mesh/force 1.192 Step Time 81000 81.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.96092e+03 2.66365e+04 1.76678e+04 2.07068e+02 3.26213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39562e+04 -1.94989e+03 -2.83134e+05 8.43529e+02 2.04396e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.69707e+02 -1.47176e+05 6.04642e+04 -8.67120e+04 -1.01222e+05 Temperature Pressure (bar) Constr. rmsd 3.22248e+02 -4.20480e+02 1.43132e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 81999 vol min/aver 0.499! load imb.: force 7.0% pme mesh/force 1.645 Step Time 82000 82.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83738e+03 2.64926e+04 1.75980e+04 2.08670e+02 3.32828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40431e+04 -1.73948e+03 -2.83630e+05 8.20107e+02 1.74759e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.09444e+02 -1.47657e+05 6.09010e+04 -8.67563e+04 -1.01243e+05 Temperature Pressure (bar) Constr. rmsd 3.24576e+02 -3.36874e+02 1.45091e-06 DD step 82999 vol min/aver 0.511 load imb.: force 8.1% pme mesh/force 1.518 Step Time 83000 83.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81611e+03 2.65546e+04 1.77126e+04 2.74048e+02 3.37038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40012e+04 -1.39323e+03 -2.83979e+05 8.19489e+02 1.88451e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.10566e+02 -1.47424e+05 6.06448e+04 -8.67796e+04 -1.01252e+05 Temperature Pressure (bar) Constr. rmsd 3.23210e+02 -2.15459e+02 1.39895e-06 DD step 83999 vol min/aver 0.503 load imb.: force 14.9% pme mesh/force 1.367 Step Time 84000 84.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.07395e+03 2.67655e+04 1.74553e+04 2.04885e+02 3.26014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40263e+04 -1.59867e+03 -2.83628e+05 8.03997e+02 1.81765e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.10232e+02 -1.47244e+05 6.04952e+04 -8.67489e+04 -1.01254e+05 Temperature Pressure (bar) Constr. rmsd 3.22413e+02 -2.91302e+02 1.41802e-06 DD step 84999 vol min/aver 0.538 load imb.: force 14.7% pme mesh/force 2.090 Step Time 85000 85.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.92954e+03 2.65309e+04 1.76604e+04 1.92775e+02 3.27224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40374e+04 -2.17354e+03 -2.82968e+05 8.14352e+02 1.72440e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.98004e+02 -1.47333e+05 6.06133e+04 -8.67200e+04 -1.01273e+05 Temperature Pressure (bar) Constr. rmsd 3.23043e+02 -3.07893e+02 1.39941e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 85999 vol min/aver 0.480! load imb.: force 8.9% pme mesh/force 1.455 Step Time 86000 86.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.06117e+03 2.62989e+04 1.75700e+04 2.05028e+02 3.31116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43615e+04 -1.65024e+03 -2.83848e+05 8.80952e+02 2.05038e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.69433e+02 -1.47435e+05 6.06615e+04 -8.67738e+04 -1.01286e+05 Temperature Pressure (bar) Constr. rmsd 3.23299e+02 -2.35050e+02 1.40629e-06 DD step 86999 vol min/aver 0.542 load imb.: force 9.2% pme mesh/force 1.294 Step Time 87000 87.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.89345e+03 2.61267e+04 1.77470e+04 2.28973e+02 3.24971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40754e+04 -1.32031e+03 -2.84012e+05 8.30768e+02 1.99238e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.69186e+02 -1.47812e+05 6.09402e+04 -8.68716e+04 -1.01304e+05 Temperature Pressure (bar) Constr. rmsd 3.24785e+02 -2.52865e+02 1.41673e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 87999 vol min/aver 0.582! load imb.: force 9.6% pme mesh/force 1.353 Step Time 88000 88.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86135e+03 2.66376e+04 1.76090e+04 1.93950e+02 3.11955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39480e+04 -1.51145e+03 -2.83560e+05 8.08639e+02 1.86384e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.77675e+02 -1.47529e+05 6.05608e+04 -8.69684e+04 -1.01302e+05 Temperature Pressure (bar) Constr. rmsd 3.22763e+02 -4.19033e+02 1.42720e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 88999 vol min/aver 0.537! load imb.: force 7.9% pme mesh/force 1.340 Step Time 89000 89.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.99489e+03 2.65022e+04 1.76600e+04 1.99859e+02 3.18737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41921e+04 -1.61551e+03 -2.84058e+05 8.54899e+02 2.06839e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.65106e+02 -1.47711e+05 6.07978e+04 -8.69127e+04 -1.01318e+05 Temperature Pressure (bar) Constr. rmsd 3.24026e+02 -6.07698e+02 1.42920e-06 DD step 89999 vol min/aver 0.559 load imb.: force 9.6% pme mesh/force 1.404 Step Time 90000 90.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.93206e+03 2.67702e+04 1.77341e+04 2.14301e+02 3.14386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39791e+04 -2.05097e+03 -2.83292e+05 8.29755e+02 1.84855e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.54445e+02 -1.47400e+05 6.05102e+04 -8.68899e+04 -1.01336e+05 Temperature Pressure (bar) Constr. rmsd 3.22493e+02 -1.01857e+03 1.42342e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 90999 vol min/aver 0.580! load imb.: force 7.5% pme mesh/force 1.481 Step Time 91000 91.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.98892e+03 2.64648e+04 1.77356e+04 2.29227e+02 3.33542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41421e+04 -1.18019e+03 -2.84218e+05 8.56438e+02 1.63871e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.64248e+02 -1.47317e+05 6.03537e+04 -8.69635e+04 -1.01354e+05 Temperature Pressure (bar) Constr. rmsd 3.21659e+02 -1.29430e+01 1.42650e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 91999 vol min/aver 0.576! load imb.: force 4.3% pme mesh/force 1.188 Step Time 92000 92.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.95646e+03 2.65284e+04 1.75809e+04 2.16099e+02 3.21100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40247e+04 -1.11201e+03 -2.83814e+05 7.85226e+02 1.98829e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.68055e+02 -1.47256e+05 6.02529e+04 -8.70033e+04 -1.01374e+05 Temperature Pressure (bar) Constr. rmsd 3.21122e+02 -1.41130e+02 1.43031e-06 DD step 92999 vol min/aver 0.601 load imb.: force 7.6% pme mesh/force 1.197 Step Time 93000 93.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.00628e+03 2.65057e+04 1.75286e+04 1.82238e+02 3.18286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38142e+04 -1.81276e+03 -2.82570e+05 8.56701e+02 1.98215e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.71588e+02 -1.46936e+05 6.00104e+04 -8.69260e+04 -1.01403e+05 Temperature Pressure (bar) Constr. rmsd 3.19830e+02 -4.44909e+02 1.41543e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 93999 vol min/aver 0.578! load imb.: force 7.6% pme mesh/force 1.335 Step Time 94000 94.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.01277e+03 2.63105e+04 1.77034e+04 2.61013e+02 3.17417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38334e+04 -1.19436e+03 -2.83952e+05 8.19264e+02 1.77953e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.60312e+02 -1.47693e+05 6.09384e+04 -8.67547e+04 -1.01428e+05 Temperature Pressure (bar) Constr. rmsd 3.24775e+02 -2.37920e+02 1.41317e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 94999 vol min/aver 0.580! load imb.: force 6.3% pme mesh/force 1.433 Step Time 95000 95.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.02520e+03 2.66158e+04 1.75462e+04 1.95666e+02 3.43810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43153e+04 -2.30852e+03 -2.83456e+05 8.55650e+02 1.79588e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.87469e+02 -1.47405e+05 6.07026e+04 -8.67026e+04 -1.01432e+05 Temperature Pressure (bar) Constr. rmsd 3.23519e+02 -3.04292e+02 1.43904e-06 DD step 95999 vol min/aver 0.456 load imb.: force 6.5% pme mesh/force 1.982 Step Time 96000 96.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.99794e+03 2.64387e+04 1.75329e+04 2.35733e+02 3.25550e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39799e+04 -1.71899e+03 -2.83458e+05 8.17260e+02 1.89029e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.83479e+02 -1.47546e+05 6.09136e+04 -8.66329e+04 -1.01453e+05 Temperature Pressure (bar) Constr. rmsd 3.24643e+02 -4.31830e+02 1.43482e-06 DD step 96999 vol min/aver 0.539 load imb.: force 7.2% pme mesh/force 1.287 Step Time 97000 97.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.03459e+03 2.65622e+04 1.76415e+04 2.27122e+02 3.26576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41237e+04 -2.25235e+03 -2.82605e+05 8.41464e+02 1.95974e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.26110e+02 -1.46739e+05 6.02022e+04 -8.65368e+04 -1.01461e+05 Temperature Pressure (bar) Constr. rmsd 3.20852e+02 -8.79882e+02 1.42612e-06 DD step 97999 vol min/aver 0.550 load imb.: force 13.3% pme mesh/force 1.097 Step Time 98000 98.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.25453e+03 2.63244e+04 1.75450e+04 2.35981e+02 3.24209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41565e+04 -1.80270e+03 -2.82821e+05 8.38839e+02 2.12277e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.35308e+02 -1.46579e+05 6.01883e+04 -8.63905e+04 -1.01473e+05 Temperature Pressure (bar) Constr. rmsd 3.20778e+02 -6.33966e+02 1.42444e-06 DD step 98999 vol min/aver 0.595 load imb.: force 12.3% pme mesh/force 1.678 Step Time 99000 99.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.13207e+03 2.63100e+04 1.75852e+04 2.02426e+02 3.23201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39746e+04 -1.96099e+03 -2.82404e+05 8.33696e+02 1.95606e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.58600e+02 -1.46741e+05 6.03790e+04 -8.63621e+04 -1.01486e+05 Temperature Pressure (bar) Constr. rmsd 3.21794e+02 -3.93619e+02 1.41695e-06 DD step 99999 vol min/aver 0.549 load imb.: force 6.8% pme mesh/force 1.487 Step Time 100000 100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.93251e+03 2.63454e+04 1.77481e+04 2.21038e+02 3.32905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39968e+04 -2.07163e+03 -2.82826e+05 8.30327e+02 1.76156e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.86660e+02 -1.47132e+05 6.07394e+04 -8.63922e+04 -1.01499e+05 Temperature Pressure (bar) Constr. rmsd 3.23715e+02 -2.29144e+02 1.42649e-06 DD step 100999 vol min/aver 0.540 load imb.: force 9.3% pme mesh/force 1.453 Step Time 101000 101.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78999e+03 2.67794e+04 1.78535e+04 1.97535e+02 3.26025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34751e+04 -1.85677e+03 -2.82559e+05 8.35268e+02 1.45318e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.63248e+02 -1.46916e+05 6.03532e+04 -8.65633e+04 -1.01520e+05 Temperature Pressure (bar) Constr. rmsd 3.21656e+02 -1.86656e+02 1.42106e-06 DD step 101999 vol min/aver 0.532 load imb.: force 13.4% pme mesh/force 1.237 Step Time 102000 102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.90113e+03 2.68024e+04 1.76890e+04 2.03439e+02 3.31349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36481e+04 -1.49459e+03 -2.83688e+05 7.75157e+02 1.39848e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.88812e+02 -1.47522e+05 6.08988e+04 -8.66229e+04 -1.01529e+05 Temperature Pressure (bar) Constr. rmsd 3.24564e+02 -1.38319e+01 1.43039e-06 DD step 102999 vol min/aver 0.546 load imb.: force 6.6% pme mesh/force 1.558 Step Time 103000 103.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.21812e+03 2.64418e+04 1.76128e+04 2.05949e+02 3.21810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36796e+04 -1.59803e+03 -2.83119e+05 8.35323e+02 1.82597e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.99006e+02 -1.47124e+05 6.04025e+04 -8.67217e+04 -1.01537e+05 Temperature Pressure (bar) Constr. rmsd 3.21919e+02 -3.41241e+02 1.42160e-06 DD step 103999 vol min/aver 0.509 load imb.: force 7.5% pme mesh/force 1.628 Step Time 104000 104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.95240e+03 2.65526e+04 1.75340e+04 1.71836e+02 3.21404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37085e+04 -2.43998e+03 -2.82732e+05 8.04697e+02 2.01731e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.74373e+02 -1.47857e+05 6.10922e+04 -8.67651e+04 -1.01568e+05 Temperature Pressure (bar) Constr. rmsd 3.25595e+02 -4.45007e+02 1.44591e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 104999 vol min/aver 0.528! load imb.: force 7.1% pme mesh/force 1.218 Step Time 105000 105.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.19576e+03 2.64558e+04 1.76242e+04 2.00253e+02 3.26103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36106e+04 -1.84290e+03 -2.82841e+05 8.30844e+02 1.99920e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.86447e+02 -1.47119e+05 6.03156e+04 -8.68032e+04 -1.01568e+05 Temperature Pressure (bar) Constr. rmsd 3.21456e+02 -3.26835e+02 1.44344e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 105999 vol min/aver 0.546! load imb.: force 6.1% pme mesh/force 1.205 Step Time 106000 106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.90455e+03 2.64538e+04 1.77375e+04 2.23672e+02 3.23746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34742e+04 -2.34491e+03 -2.82761e+05 8.16072e+02 1.98482e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.80227e+02 -1.47880e+05 6.10226e+04 -8.68575e+04 -1.01578e+05 Temperature Pressure (bar) Constr. rmsd 3.25224e+02 -5.52953e+02 1.41919e-06 DD step 106999 vol min/aver 0.596 load imb.: force 7.3% pme mesh/force 1.204 Step Time 107000 107.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.00555e+03 2.59793e+04 1.76326e+04 2.46418e+02 3.33434e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36965e+04 -2.05719e+03 -2.83316e+05 8.21421e+02 1.84054e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.94952e+02 -1.48278e+05 6.13519e+04 -8.69257e+04 -1.01590e+05 Temperature Pressure (bar) Constr. rmsd 3.26979e+02 -5.99020e+02 1.40520e-06 DD step 107999 vol min/aver 0.580 load imb.: force 4.8% pme mesh/force 1.234 Step Time 108000 108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.16255e+03 2.63620e+04 1.75240e+04 2.16809e+02 3.20382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33529e+04 -1.67284e+03 -2.82902e+05 8.49046e+02 1.91764e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.57080e+02 -1.47555e+05 6.06362e+04 -8.69192e+04 -1.01598e+05 Temperature Pressure (bar) Constr. rmsd 3.23165e+02 -2.50383e+02 1.44126e-06 DD step 108999 vol min/aver 0.615 load imb.: force 6.4% pme mesh/force 1.248 Step Time 109000 109.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.13889e+03 2.64490e+04 1.74580e+04 2.09044e+02 3.12106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36394e+04 -1.46444e+03 -2.83915e+05 8.19954e+02 1.74862e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.67919e+02 -1.48201e+05 6.11771e+04 -8.70238e+04 -1.01608e+05 Temperature Pressure (bar) Constr. rmsd 3.26047e+02 -4.54601e+02 1.43214e-06 DD step 109999 vol min/aver 0.603 load imb.: force 6.4% pme mesh/force 1.202 Step Time 110000 110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.97741e+03 2.65030e+04 1.75100e+04 2.11878e+02 3.34955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36748e+04 -1.45387e+03 -2.83509e+05 8.28165e+02 1.70166e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.45297e+02 -1.47593e+05 6.04778e+04 -8.71151e+04 -1.01624e+05 Temperature Pressure (bar) Constr. rmsd 3.22320e+02 -2.69688e+02 1.43199e-06 DD step 110999 vol min/aver 0.558 load imb.: force 5.6% pme mesh/force 1.124 Step Time 111000 111.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.03312e+03 2.65183e+04 1.74770e+04 2.39044e+02 3.24074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35940e+04 -1.17126e+03 -2.83630e+05 8.40951e+02 1.62287e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.30396e+02 -1.47465e+05 6.05038e+04 -8.69613e+04 -1.01635e+05 Temperature Pressure (bar) Constr. rmsd 3.22459e+02 -4.84186e+00 1.41874e-06 DD step 111999 vol min/aver 0.565 load imb.: force 5.5% pme mesh/force 1.193 Step Time 112000 112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.03956e+03 2.62833e+04 1.76140e+04 2.08463e+02 3.24949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32731e+04 -1.71788e+03 -2.82344e+05 8.26141e+02 1.54561e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.79383e+02 -1.47234e+05 6.03784e+04 -8.68559e+04 -1.01662e+05 Temperature Pressure (bar) Constr. rmsd 3.21791e+02 -7.39484e+02 1.40273e-06 DD step 112999 vol min/aver 0.578 load imb.: force 5.8% pme mesh/force 1.191 Step Time 113000 113.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.02671e+03 2.66440e+04 1.77367e+04 2.31873e+02 3.19948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35290e+04 -1.71892e+03 -2.83211e+05 8.44186e+02 2.02825e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.83083e+02 -1.47332e+05 6.05680e+04 -8.67642e+04 -1.01674e+05 Temperature Pressure (bar) Constr. rmsd 3.22801e+02 -5.16810e+02 1.40778e-06 DD step 113999 vol min/aver 0.404 load imb.: force 9.0% pme mesh/force 1.985 Step Time 114000 114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78113e+03 2.64621e+04 1.75381e+04 2.09445e+02 3.27907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35103e+04 -7.47417e+02 -2.84155e+05 8.39518e+02 1.73324e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.78391e+02 -1.47931e+05 6.11267e+04 -8.68048e+04 -1.01689e+05 Temperature Pressure (bar) Constr. rmsd 3.25779e+02 -5.62259e+01 1.43469e-06 DD step 114999 vol min/aver 0.526 load imb.: force 10.7% pme mesh/force 1.192 Step Time 115000 115.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.11922e+03 2.64807e+04 1.76787e+04 1.76433e+02 3.35475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37806e+04 -2.01302e+03 -2.83333e+05 8.01978e+02 1.34723e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.87185e+02 -1.47632e+05 6.06967e+04 -8.69351e+04 -1.01693e+05 Temperature Pressure (bar) Constr. rmsd 3.23487e+02 -1.03869e+02 1.40297e-06 DD step 115999 vol min/aver 0.553 load imb.: force 7.8% pme mesh/force 1.223 Step Time 116000 116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.85522e+03 2.65861e+04 1.76616e+04 1.73854e+02 3.25268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38596e+04 -1.50581e+03 -2.83905e+05 8.67584e+02 1.46160e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.59931e+02 -1.47848e+05 6.07370e+04 -8.71113e+04 -1.01722e+05 Temperature Pressure (bar) Constr. rmsd 3.23702e+02 -3.44749e+02 1.41603e-06 DD step 116999 vol min/aver 0.542 load imb.: force 8.3% pme mesh/force 1.087 Step Time 117000 117.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.08208e+03 2.60437e+04 1.76483e+04 2.24606e+02 3.29142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37247e+04 -1.39133e+03 -2.83374e+05 8.17658e+02 1.53319e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.06914e+02 -1.47573e+05 6.05489e+04 -8.70241e+04 -1.01734e+05 Temperature Pressure (bar) Constr. rmsd 3.22699e+02 -5.33448e+01 1.44665e-06 DD step 117999 vol min/aver 0.497 load imb.: force 6.9% pme mesh/force 1.464 Step Time 118000 118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.11078e+03 2.61589e+04 1.75183e+04 1.89300e+02 3.15119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36023e+04 -9.27460e+02 -2.83618e+05 7.90974e+02 1.96748e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.81405e+02 -1.47645e+05 6.06189e+04 -8.70265e+04 -1.01749e+05 Temperature Pressure (bar) Constr. rmsd 3.23072e+02 -1.54943e+02 1.41866e-06 DD step 118999 vol min/aver 0.539 load imb.: force 7.2% pme mesh/force 1.713 Step Time 119000 119.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.02780e+03 2.64103e+04 1.75584e+04 2.40440e+02 3.15880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36518e+04 -2.21194e+03 -2.82573e+05 8.50194e+02 1.81911e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.82614e+02 -1.47523e+05 6.05853e+04 -8.69376e+04 -1.01768e+05 Temperature Pressure (bar) Constr. rmsd 3.22894e+02 -6.37935e+02 1.43284e-06 DD step 119999 vol min/aver 0.525 load imb.: force 11.3% pme mesh/force 1.771 Step Time 120000 120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.99804e+03 2.64540e+04 1.75781e+04 1.98016e+02 3.17158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38700e+04 -1.98445e+03 -2.82703e+05 8.13785e+02 2.04923e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.08435e+02 -1.47190e+05 6.03714e+04 -8.68188e+04 -1.01784e+05 Temperature Pressure (bar) Constr. rmsd 3.21754e+02 -7.13509e+02 1.40362e-06 DD step 120999 vol min/aver 0.548 load imb.: force 9.5% pme mesh/force 1.791 Step Time 121000 121.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.10205e+03 2.60955e+04 1.76315e+04 2.00498e+02 3.23870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35910e+04 -2.62762e+03 -2.81952e+05 8.03025e+02 1.95466e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.57661e+02 -1.47564e+05 6.08633e+04 -8.67012e+04 -1.01799e+05 Temperature Pressure (bar) Constr. rmsd 3.24375e+02 -7.05799e+02 1.42575e-06 DD step 121999 vol min/aver 0.505 load imb.: force 14.0% pme mesh/force 2.052 Step Time 122000 122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81049e+03 2.63326e+04 1.76980e+04 1.90662e+02 3.26994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35764e+04 -2.11669e+03 -2.82476e+05 8.15860e+02 1.90123e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.37490e+02 -1.47571e+05 6.09667e+04 -8.66040e+04 -1.01826e+05 Temperature Pressure (bar) Constr. rmsd 3.24926e+02 -9.06029e+02 1.41596e-06 DD step 122999 vol min/aver 0.532 load imb.: force 6.3% pme mesh/force 1.477 Step Time 123000 123.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.88890e+03 2.62929e+04 1.75717e+04 2.28190e+02 3.25966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36995e+04 -1.70516e+03 -2.83021e+05 8.05288e+02 2.15395e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.64427e+02 -1.47600e+05 6.09427e+04 -8.66573e+04 -1.01837e+05 Temperature Pressure (bar) Constr. rmsd 3.24798e+02 -3.87938e+02 1.40014e-06 DD step 123999 vol min/aver 0.561 load imb.: force 5.7% pme mesh/force 1.092 Step Time 124000 124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.98577e+03 2.66282e+04 1.75469e+04 1.90942e+02 3.19565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36860e+04 -2.20549e+03 -2.82519e+05 8.25556e+02 2.24024e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.90472e+02 -1.47251e+05 6.05710e+04 -8.66800e+04 -1.01840e+05 Temperature Pressure (bar) Constr. rmsd 3.22817e+02 -4.35846e+02 1.41872e-06 DD step 124999 vol min/aver 0.562 load imb.: force 4.8% pme mesh/force 1.102 Step Time 125000 125.00000 Writing checkpoint, step 125000 at Thu Mar 9 13:26:03 2023 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.05465e+03 2.66061e+04 1.74455e+04 1.85086e+02 3.15386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35932e+04 -1.90466e+03 -2.82418e+05 8.68342e+02 1.51657e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.07781e+02 -1.47056e+05 6.04021e+04 -8.66544e+04 -1.01851e+05 Temperature Pressure (bar) Constr. rmsd 3.21917e+02 -3.50840e+02 1.41126e-06 Energy conservation over simulation part #1 of length 125 ns, time 0 to 125 ns Conserved energy drift: -4.87e-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 4.95239e+03 2.62893e+04 1.77615e+04 2.09723e+02 3.27089e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43853e+04 -1.46572e+03 -2.83240e+05 8.53526e+02 2.40748e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.79399e+02 -1.46563e+05 6.05005e+04 -8.60627e+04 -1.01015e+05 Temperature Pressure (bar) Constr. rmsd 3.22441e+02 -4.25966e+02 0.00000e+00 Total Virial (kJ/mol) 2.11975e+04 1.67010e+02 4.39631e+01 1.66963e+02 2.10776e+04 -6.16454e+01 4.46578e+01 -6.07588e+01 2.65393e+04 Pressure (bar) -2.03601e+02 -2.31547e+01 -7.15691e+00 -2.31475e+01 -1.82254e+02 -6.40160e-01 -7.26367e+00 -7.76431e-01 -8.92043e+02 T-MEMB T-SOLV 3.22150e+02 3.22804e+02 P P - P M E L O A D B A L A N C I N G PP/PME load balancing changed the cut-off and PME settings: particle-particle PME rcoulomb rlist grid spacing 1/beta initial 1.200 nm 1.201 nm 44 44 72 0.118 nm 0.384 nm final 1.260 nm 1.261 nm 40 40 72 0.126 nm 0.404 nm cost-ratio 1.16 0.83 (note that these numbers concern only part of the total PP and PME load) 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 14377.069914 129393.629 0.1 NxN Ewald Elec. + LJ [F] 2263799.758176 176576381.138 92.6 NxN Ewald Elec. + LJ [V&F] 22885.088112 2952176.366 1.5 NxN Ewald Elec. [F] 55593.752544 3391218.905 1.8 NxN Ewald Elec. [V&F] 562.018960 47209.593 0.0 1,4 nonbonded interactions 3433.777470 309039.972 0.2 Calc Weights 7664.311314 275915.207 0.1 Spread Q Bspline 163505.308032 327010.616 0.2 Gather F Bspline 163505.308032 981031.848 0.5 3D-FFT 487015.221494 3896121.772 2.0 Solve PME 804.889600 51512.934 0.0 Reset In Box 25.567938 76.704 0.0 CG-CoM 25.588376 76.765 0.0 Bonds 512.504100 30237.742 0.0 Propers 4243.533948 971769.274 0.5 Impropers 20.500164 4264.034 0.0 Dihedral Restr. 30.750246 6150.049 0.0 Pos. Restr. 10.250082 512.504 0.0 Virial 29.170818 525.075 0.0 Stop-CM 25.588376 255.884 0.0 Calc-Ekin 510.990876 13796.754 0.0 Lincs 779.018696 46741.122 0.0 Lincs-Mat 4674.112176 18696.449 0.0 Constraint-V 2800.794812 25207.153 0.0 Constraint-Vir 20.233674 485.608 0.0 Settle 414.259942 153276.179 0.1 Urey-Bradley 2460.019680 450183.601 0.2 ----------------------------------------------------------------------------- Total 190659266.878 100.0 ----------------------------------------------------------------------------- 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 90403.9 Dynamic load balancing report: DLB was permanently on during the run per user request. Average load imbalance: 9.8%. The balanceable part of the MD step is 53%, load imbalance is computed from this. Part of the total run time spent waiting due to load imbalance: 5.2%. Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % Average PME mesh/force load: 1.501 Part of the total run time spent waiting due to PP/PME imbalance: 25.6 % NOTE: 5.2 % 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. NOTE: 25.6 % performance was lost because the PME ranks had more work to do than the PP ranks. You might want to increase the number of PME ranks or increase the cut-off and the grid spacing. 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 1251 1.430 189.414 0.7 DD comm. load 64 1 1250 0.012 1.559 0.0 DD comm. bounds 64 1 1251 0.234 30.983 0.1 Send X to PME 64 1 125001 0.172 22.760 0.1 Neighbor search 64 1 1251 1.544 204.517 0.8 Comm. coord. 64 1 123750 18.407 2438.712 9.0 Force 64 1 125001 60.473 8011.820 29.7 Wait + Comm. F 64 1 125001 18.409 2438.880 9.0 PME mesh * 16 1 125001 145.324 4813.380 17.8 PME wait for PP * 16.849 558.052 2.1 Wait + Recv. PME F 64 1 125001 55.943 7411.675 27.5 NB X/F buffer ops. 64 1 372501 1.572 208.334 0.8 Write traj. 64 1 26 0.010 1.371 0.0 Update 64 1 125001 0.330 43.743 0.2 Constraints 64 1 125003 1.393 184.612 0.7 Comm. energies 64 1 12501 2.835 375.568 1.4 Rest 0.237 31.358 0.1 ----------------------------------------------------------------------------- Total 163.000 26994.133 100.0 ----------------------------------------------------------------------------- (*) 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 49.783 1648.907 6.1 PME spread 16 1 125001 20.940 693.569 2.6 PME gather 16 1 125001 17.824 590.347 2.2 PME 3D-FFT 16 1 250002 10.894 360.833 1.3 PME 3D-FFT Comm. 16 1 500004 43.845 1452.208 5.4 PME solve Elec 16 1 125001 1.941 64.281 0.2 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 13039.809 163.000 7999.9 (ns/day) (hour/ns) Performance: 66.258 0.362 Finished mdrun on rank 0 Thu Mar 9 13:26:03 2023