:-) 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_2 Process ID: 39115 Command line: gmx_mpi mdrun -deffnm equil_2 -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 = -402661377 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 = 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: 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: 0.414 nm, LJ-14, atoms 1968 1977 multi-body bonded interactions: 0.414 nm, Proper Dih., atoms 1968 1977 Minimum cell size due to bonded interactions: 0.456 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 0.570 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 0.858 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 1.533 nm two-body bonded interactions (-rdd) 1.533 nm multi-body bonded interactions (-rdd) 0.858 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 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 48 min 160 max 380 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 13:28:09 2023 Step Time 0 0.00000 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 -2.82588e+05 1.03831e+03 1.46125e-03 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.31125e+01 -1.47333e+05 6.03990e+04 -8.69338e+04 -8.69338e+04 Temperature Pressure (bar) Constr. rmsd 3.21901e+02 -2.29658e+02 1.41499e-06 DD step 99 vol min/aver 1.000 load imb.: force 24.2% pme mesh/force 2.255 DD step 999 vol min/aver 0.560 load imb.: force 6.3% pme mesh/force 1.328 Step Time 1000 1.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.09200e+03 2.61457e+04 1.76313e+04 1.98621e+02 3.24000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36508e+04 -1.10404e+03 -2.84090e+05 9.72926e+02 2.60458e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.60751e+02 -1.48076e+05 6.10501e+04 -8.70258e+04 -8.69543e+04 Temperature Pressure (bar) Constr. rmsd 3.25371e+02 -2.80080e+02 1.40765e-06 DD step 1999 vol min/aver 0.571 load imb.: force 9.3% pme mesh/force 1.459 Step Time 2000 2.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.11526e+03 2.62561e+04 1.75836e+04 1.82416e+02 3.23260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37282e+04 -1.08941e+03 -2.84079e+05 9.95537e+02 5.45251e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.65231e+02 -1.47855e+05 6.08543e+04 -8.70003e+04 -8.69641e+04 Temperature Pressure (bar) Constr. rmsd 3.24327e+02 -3.54876e+02 1.37657e-06 DD step 2999 vol min/aver 0.606 load imb.: force 8.1% pme mesh/force 1.326 Step Time 3000 3.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86174e+03 2.61925e+04 1.75890e+04 2.35645e+02 3.20956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38029e+04 -1.84240e+03 -2.82926e+05 9.64511e+02 6.90557e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.29878e+02 -1.47713e+05 6.06903e+04 -8.70230e+04 -8.69758e+04 Temperature Pressure (bar) Constr. rmsd 3.23453e+02 -3.27143e+02 1.42210e-06 step 3600: timed with pme grid 44 44 72, coulomb cutoff 1.200: 174.0 M-cycles step 3800: timed with pme grid 40 40 64, coulomb cutoff 1.328: 167.8 M-cycles step 4000: timed with pme grid 36 36 60, coulomb cutoff 1.417: 191.4 M-cycles DD step 3999 vol min/aver 0.619 load imb.: force 7.1% pme mesh/force 1.056 Step Time 4000 4.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73881e+03 2.60330e+04 1.77056e+04 1.83769e+02 3.25437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37081e+04 -6.92294e+02 -2.82936e+05 5.60084e+02 8.55248e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.33280e+02 -1.47226e+05 6.03361e+04 -8.68896e+04 -8.69988e+04 Temperature Pressure (bar) Constr. rmsd 3.21565e+02 -2.11872e+02 1.42076e-06 step 4200: timed with pme grid 36 36 64, coulomb cutoff 1.401: 170.7 M-cycles step 4400: timed with pme grid 40 40 64, coulomb cutoff 1.328: 153.4 M-cycles step 4600: timed with pme grid 40 40 72, coulomb cutoff 1.260: 153.7 M-cycles step 4800: timed with pme grid 42 42 72, coulomb cutoff 1.200: 164.4 M-cycles step 5000: timed with pme grid 44 44 72, coulomb cutoff 1.200: 157.2 M-cycles DD step 4999 vol min/aver 0.607 load imb.: force 6.2% pme mesh/force 1.291 Step Time 5000 5.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.92857e+03 2.63267e+04 1.74890e+04 1.86287e+02 3.24112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35069e+04 -1.06235e+03 -2.82430e+05 5.86202e+02 8.32212e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.39607e+02 -1.47005e+05 6.02690e+04 -8.67356e+04 -8.70003e+04 Temperature Pressure (bar) Constr. rmsd 3.21208e+02 -4.22231e+02 1.42650e-06 step 5200: timed with pme grid 36 36 64, coulomb cutoff 1.401: 183.2 M-cycles step 5400: timed with pme grid 40 40 64, coulomb cutoff 1.328: 182.2 M-cycles step 5600: timed with pme grid 40 40 72, coulomb cutoff 1.260: 157.8 M-cycles step 5800: timed with pme grid 42 42 72, coulomb cutoff 1.200: 165.4 M-cycles step 6000: timed with pme grid 44 44 72, coulomb cutoff 1.200: 172.1 M-cycles optimal pme grid 40 40 64, coulomb cutoff 1.328 DD step 5999 vol min/aver 0.522 load imb.: force 7.3% pme mesh/force 1.389 Step Time 6000 6.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.89137e+03 2.63351e+04 1.74233e+04 2.10724e+02 3.21830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37096e+04 -2.23657e+03 -2.81789e+05 6.47688e+02 8.28962e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.31449e+02 -1.47375e+05 6.07009e+04 -8.66742e+04 -8.70129e+04 Temperature Pressure (bar) Constr. rmsd 3.23509e+02 -5.04384e+02 1.41799e-06 DD step 6999 vol min/aver 0.579 load imb.: force 7.0% pme mesh/force 1.297 Step Time 7000 7.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.84269e+03 2.62539e+04 1.75358e+04 1.89386e+02 3.19897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38120e+04 -1.19980e+03 -2.83109e+05 6.67328e+02 9.81724e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.64075e+02 -1.47547e+05 6.09486e+04 -8.65982e+04 -8.70309e+04 Temperature Pressure (bar) Constr. rmsd 3.24830e+02 -6.90401e+02 1.42512e-06 DD step 7999 vol min/aver 0.643 load imb.: force 6.5% pme mesh/force 1.095 Step Time 8000 8.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.12381e+03 2.65466e+04 1.74557e+04 2.45556e+02 3.20837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35159e+04 -2.52070e+03 -2.81654e+05 6.61652e+02 1.21714e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.34117e+02 -1.47162e+05 6.06813e+04 -8.64802e+04 -8.70298e+04 Temperature Pressure (bar) Constr. rmsd 3.23405e+02 -1.20492e+03 1.43412e-06 DD step 8999 vol min/aver 0.607 load imb.: force 6.2% pme mesh/force 1.019 Step Time 9000 9.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.89067e+03 2.64459e+04 1.75775e+04 1.99748e+02 3.24437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33611e+04 -1.86538e+03 -2.82100e+05 6.79370e+02 1.08650e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.60213e+02 -1.47298e+05 6.07809e+04 -8.65172e+04 -8.70491e+04 Temperature Pressure (bar) Constr. rmsd 3.23936e+02 -7.61503e+02 1.41277e-06 DD step 9999 vol min/aver 0.655 load imb.: force 6.1% pme mesh/force 1.100 Step Time 10000 10.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.95004e+03 2.64570e+04 1.75916e+04 2.01710e+02 3.18615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34909e+04 -1.20938e+03 -2.83220e+05 6.63466e+02 1.21684e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.46161e+02 -1.47621e+05 6.11661e+04 -8.64548e+04 -8.70599e+04 Temperature Pressure (bar) Constr. rmsd 3.25989e+02 -8.62489e+02 1.42062e-06 DD step 10999 vol min/aver 0.617 load imb.: force 12.3% pme mesh/force 1.076 Step Time 11000 11.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.13356e+03 2.62879e+04 1.74054e+04 1.86254e+02 3.09689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37634e+04 -1.28903e+03 -2.83227e+05 6.67040e+02 1.25935e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.59464e+02 -1.47690e+05 6.10809e+04 -8.66091e+04 -8.70709e+04 Temperature Pressure (bar) Constr. rmsd 3.25535e+02 -1.17674e+03 1.41907e-06 DD step 11999 vol min/aver 0.630 load imb.: force 7.3% pme mesh/force 1.001 Step Time 12000 12.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.08162e+03 2.62213e+04 1.76780e+04 2.18468e+02 3.24842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36752e+04 -1.84385e+03 -2.82175e+05 6.73566e+02 1.05162e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.82488e+02 -1.46935e+05 6.02199e+04 -8.67147e+04 -8.70736e+04 Temperature Pressure (bar) Constr. rmsd 3.20946e+02 -4.71017e+02 1.38014e-06 DD step 12999 vol min/aver 0.584 load imb.: force 10.6% pme mesh/force 1.337 Step Time 13000 13.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.00918e+03 2.63562e+04 1.75933e+04 1.78056e+02 3.13772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38267e+04 -1.93275e+03 -2.82395e+05 6.94575e+02 8.58020e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.45076e+02 -1.47301e+05 6.06125e+04 -8.66888e+04 -8.70886e+04 Temperature Pressure (bar) Constr. rmsd 3.23039e+02 -6.64035e+02 1.43522e-06 DD step 13999 vol min/aver 0.589 load imb.: force 11.5% pme mesh/force 1.381 Step Time 14000 14.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.96282e+03 2.68657e+04 1.76616e+04 1.94186e+02 3.20585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38271e+04 -1.58164e+03 -2.82617e+05 6.87137e+02 8.98424e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.67572e+02 -1.46537e+05 5.99874e+04 -8.65492e+04 -8.70840e+04 Temperature Pressure (bar) Constr. rmsd 3.19707e+02 -5.16477e+02 1.41438e-06 DD step 14999 vol min/aver 0.579 load imb.: force 8.3% pme mesh/force 1.397 Step Time 15000 15.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.02430e+03 2.62669e+04 1.75730e+04 2.03249e+02 3.19848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38803e+04 -7.65937e+02 -2.83885e+05 7.07821e+02 1.11471e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.55111e+02 -1.47530e+05 6.09271e+04 -8.66030e+04 -8.71092e+04 Temperature Pressure (bar) Constr. rmsd 3.24715e+02 -3.43269e+02 1.42579e-06 DD step 15999 vol min/aver 0.575 load imb.: force 7.2% pme mesh/force 1.289 Step Time 16000 16.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.07679e+03 2.66468e+04 1.74819e+04 2.54944e+02 3.22083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39942e+04 -3.79370e+02 -2.84192e+05 6.70550e+02 1.13018e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.64624e+02 -1.46947e+05 6.02839e+04 -8.66634e+04 -8.71104e+04 Temperature Pressure (bar) Constr. rmsd 3.21287e+02 -3.05532e+02 1.43049e-06 DD step 16999 vol min/aver 0.478 load imb.: force 8.5% pme mesh/force 1.154 Step Time 17000 17.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.97259e+03 2.61794e+04 1.75217e+04 1.76066e+02 3.20223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38850e+04 -1.24819e+03 -2.83077e+05 6.83306e+02 1.05260e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.44636e+02 -1.47455e+05 6.08006e+04 -8.66545e+04 -8.71254e+04 Temperature Pressure (bar) Constr. rmsd 3.24041e+02 -2.98403e+02 1.38856e-06 DD step 17999 vol min/aver 0.534 load imb.: force 8.8% pme mesh/force 0.989 Step Time 18000 18.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.89627e+03 2.61549e+04 1.75910e+04 1.99895e+02 3.20896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37751e+04 -1.32104e+03 -2.82725e+05 6.98112e+02 1.16175e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.54264e+02 -1.47251e+05 6.06598e+04 -8.65914e+04 -8.71497e+04 Temperature Pressure (bar) Constr. rmsd 3.23290e+02 -6.71495e+02 1.42833e-06 DD step 18999 vol min/aver 0.582 load imb.: force 9.7% pme mesh/force 0.988 Step Time 19000 19.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.10838e+03 2.61928e+04 1.75917e+04 2.19766e+02 3.26706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37191e+04 -1.53164e+03 -2.82666e+05 6.83613e+02 1.14631e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.57319e+02 -1.47143e+05 6.04526e+04 -8.66903e+04 -8.71448e+04 Temperature Pressure (bar) Constr. rmsd 3.22186e+02 -2.58730e+02 1.40849e-06 DD step 19999 vol min/aver 0.594 load imb.: force 5.8% pme mesh/force 0.951 Step Time 20000 20.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.13427e+03 2.62155e+04 1.76168e+04 1.88757e+02 3.16646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40151e+04 -1.07932e+03 -2.83384e+05 6.74147e+02 1.00037e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.45941e+02 -1.47207e+05 6.06918e+04 -8.65147e+04 -8.71565e+04 Temperature Pressure (bar) Constr. rmsd 3.23461e+02 -8.21567e+02 1.42480e-06 DD step 20999 vol min/aver 0.537 load imb.: force 7.0% pme mesh/force 0.990 Step Time 21000 21.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.84506e+03 2.62041e+04 1.77162e+04 2.20214e+02 3.14611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40789e+04 -1.10653e+03 -2.83251e+05 6.78083e+02 1.09051e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.57618e+02 -1.47202e+05 6.06881e+04 -8.65135e+04 -8.71786e+04 Temperature Pressure (bar) Constr. rmsd 3.23441e+02 -5.61014e+02 1.40074e-06 DD step 21999 vol min/aver 0.573 load imb.: force 9.4% pme mesh/force 1.003 Step Time 22000 22.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.89649e+03 2.65413e+04 1.75540e+04 2.18957e+02 3.16890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39688e+04 -1.91144e+03 -2.82346e+05 6.71045e+02 1.16840e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.49183e+02 -1.46972e+05 6.05695e+04 -8.64021e+04 -8.71760e+04 Temperature Pressure (bar) Constr. rmsd 3.22809e+02 -8.55934e+02 1.39297e-06 DD step 22999 vol min/aver 0.548 load imb.: force 7.3% pme mesh/force 0.989 Step Time 23000 23.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.09212e+03 2.64085e+04 1.76218e+04 2.01375e+02 3.28935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39122e+04 -1.79211e+03 -2.82649e+05 6.64854e+02 1.32374e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.17914e+02 -1.47001e+05 6.05960e+04 -8.64051e+04 -8.71829e+04 Temperature Pressure (bar) Constr. rmsd 3.22951e+02 -6.31870e+02 1.42273e-06 DD step 23999 vol min/aver 0.539 load imb.: force 6.6% pme mesh/force 1.069 Step Time 24000 24.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.02932e+03 2.61821e+04 1.76163e+04 1.86147e+02 3.21479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41894e+04 -1.75712e+03 -2.82977e+05 6.86844e+02 1.26143e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.58417e+02 -1.47344e+05 6.09536e+04 -8.63908e+04 -8.71970e+04 Temperature Pressure (bar) Constr. rmsd 3.24857e+02 -7.69937e+02 1.37887e-06 DD step 24999 vol min/aver 0.591 load imb.: force 6.3% pme mesh/force 1.103 Step Time 25000 25.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73780e+03 2.64676e+04 1.76249e+04 1.97825e+02 3.23611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39189e+04 -5.95769e+02 -2.83514e+05 7.44991e+02 1.28320e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.39693e+02 -1.46914e+05 6.06330e+04 -8.62807e+04 -8.72091e+04 Temperature Pressure (bar) Constr. rmsd 3.23148e+02 -8.03611e+02 1.39335e-06 DD step 25999 vol min/aver 0.577 load imb.: force 7.9% pme mesh/force 1.296 Step Time 26000 26.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.93467e+03 2.65896e+04 1.74005e+04 2.12759e+02 3.17727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39324e+04 -1.40740e+03 -2.82792e+05 7.04614e+02 1.32795e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.59254e+02 -1.46956e+05 6.06545e+04 -8.63014e+04 -8.72161e+04 Temperature Pressure (bar) Constr. rmsd 3.23262e+02 -1.92669e+02 1.41604e-06 DD step 26999 vol min/aver 0.623 load imb.: force 6.5% pme mesh/force 1.143 Step Time 27000 27.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.05905e+03 2.65630e+04 1.76828e+04 1.79478e+02 3.15387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38974e+04 -1.62863e+03 -2.83076e+05 6.47773e+02 1.17928e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.34537e+02 -1.47269e+05 6.09105e+04 -8.63583e+04 -8.72200e+04 Temperature Pressure (bar) Constr. rmsd 3.24627e+02 -1.12126e+03 1.40258e-06 DD step 27999 vol min/aver 0.626 load imb.: force 5.8% pme mesh/force 1.035 Step Time 28000 28.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.95968e+03 2.65203e+04 1.78013e+04 2.19698e+02 3.27114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38150e+04 -1.64377e+03 -2.82502e+05 7.15581e+02 1.07270e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.43514e+02 -1.46593e+05 6.02202e+04 -8.63724e+04 -8.72265e+04 Temperature Pressure (bar) Constr. rmsd 3.20948e+02 -4.16937e+02 1.43291e-06 DD step 28999 vol min/aver 0.559 load imb.: force 8.2% pme mesh/force 1.274 Step Time 29000 29.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.99859e+03 2.66787e+04 1.75304e+04 2.31220e+02 3.21332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38081e+04 -6.26084e+02 -2.83703e+05 6.77856e+02 1.33692e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.47445e+02 -1.46910e+05 6.06948e+04 -8.62149e+04 -8.72470e+04 Temperature Pressure (bar) Constr. rmsd 3.23477e+02 -7.91620e+02 1.39250e-06 DD step 29999 vol min/aver 0.520 load imb.: force 4.7% pme mesh/force 1.099 Step Time 30000 30.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83880e+03 2.68994e+04 1.76378e+04 1.99562e+02 3.12243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38100e+04 -1.02168e+03 -2.82958e+05 6.76712e+02 1.46597e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.90961e+02 -1.46458e+05 6.01954e+04 -8.62625e+04 -8.72640e+04 Temperature Pressure (bar) Constr. rmsd 3.20815e+02 -5.61048e+02 1.41142e-06 DD step 30999 vol min/aver 0.534 load imb.: force 7.5% pme mesh/force 1.154 Step Time 31000 31.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.08029e+03 2.66903e+04 1.77201e+04 2.40586e+02 3.22841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37150e+04 -1.43391e+03 -2.82464e+05 6.71712e+02 1.44429e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.40141e+02 -1.46267e+05 6.00226e+04 -8.62449e+04 -8.72687e+04 Temperature Pressure (bar) Constr. rmsd 3.19895e+02 -1.03637e+03 1.40299e-06 DD step 31999 vol min/aver 0.523 load imb.: force 6.8% pme mesh/force 1.114 Step Time 32000 32.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.90370e+03 2.65914e+04 1.75548e+04 2.17918e+02 3.25644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39510e+04 -1.50113e+03 -2.83199e+05 6.68854e+02 1.34391e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.24617e+02 -1.47297e+05 6.10008e+04 -8.62959e+04 -8.72841e+04 Temperature Pressure (bar) Constr. rmsd 3.25108e+02 -3.83113e+02 1.42890e-06 DD step 32999 vol min/aver 0.551 load imb.: force 7.6% pme mesh/force 1.038 Step Time 33000 33.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.92957e+03 2.61740e+04 1.76467e+04 2.17847e+02 3.17696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35772e+04 -1.28162e+03 -2.82725e+05 6.90990e+02 1.33995e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.26640e+02 -1.47333e+05 6.09408e+04 -8.63919e+04 -8.73003e+04 Temperature Pressure (bar) Constr. rmsd 3.24788e+02 -1.83019e+02 1.42418e-06 DD step 33999 vol min/aver 0.543 load imb.: force 7.6% pme mesh/force 1.204 Step Time 34000 34.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.91359e+03 2.64261e+04 1.77106e+04 2.05148e+02 3.19419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35477e+04 -1.31921e+03 -2.82904e+05 6.74686e+02 1.45552e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.63054e+02 -1.47243e+05 6.09575e+04 -8.62854e+04 -8.73058e+04 Temperature Pressure (bar) Constr. rmsd 3.24877e+02 -6.98719e+02 1.42262e-06 DD step 34999 vol min/aver 0.557 load imb.: force 6.1% pme mesh/force 1.012 Step Time 35000 35.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.04058e+03 2.64527e+04 1.75142e+04 2.21799e+02 3.33825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36003e+04 -7.30889e+02 -2.83780e+05 6.90655e+02 1.29995e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.25828e+02 -1.47397e+05 6.09919e+04 -8.64046e+04 -8.73187e+04 Temperature Pressure (bar) Constr. rmsd 3.25060e+02 -1.77880e+02 1.41883e-06 DD step 35999 vol min/aver 0.469 load imb.: force 10.0% pme mesh/force 2.150 Step Time 36000 36.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.09493e+03 2.63309e+04 1.74724e+04 2.06582e+02 3.23667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39479e+04 -1.69879e+03 -2.82540e+05 6.79324e+02 1.39634e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.20889e+02 -1.47009e+05 6.06243e+04 -8.63850e+04 -8.73320e+04 Temperature Pressure (bar) Constr. rmsd 3.23101e+02 -8.74743e+02 1.39122e-06 DD step 36999 vol min/aver 0.497 load imb.: force 13.7% pme mesh/force 0.936 Step Time 37000 37.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.10134e+03 2.64257e+04 1.75782e+04 2.33421e+02 3.27723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38058e+04 -9.89376e+02 -2.83271e+05 7.10915e+02 1.38220e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.93298e+02 -1.46796e+05 6.04093e+04 -8.63867e+04 -8.73507e+04 Temperature Pressure (bar) Constr. rmsd 3.21955e+02 -7.07637e+02 1.41274e-06 DD step 37999 vol min/aver 0.583 load imb.: force 8.8% pme mesh/force 1.078 Step Time 38000 38.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.03466e+03 2.65825e+04 1.75031e+04 2.01580e+02 3.22511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36299e+04 -1.33103e+03 -2.82372e+05 6.91231e+02 1.39851e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.43355e+02 -1.46552e+05 6.02999e+04 -8.62523e+04 -8.73637e+04 Temperature Pressure (bar) Constr. rmsd 3.21372e+02 -9.47536e+02 1.40373e-06 DD step 38999 vol min/aver 0.603 load imb.: force 6.7% pme mesh/force 1.090 Step Time 39000 39.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.02688e+03 2.65471e+04 1.75001e+04 1.98026e+02 3.14691e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35625e+04 -1.11987e+03 -2.82823e+05 6.73976e+02 1.40473e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.35505e+02 -1.47011e+05 6.08572e+04 -8.61539e+04 -8.73794e+04 Temperature Pressure (bar) Constr. rmsd 3.24343e+02 -8.91856e+02 1.40470e-06 DD step 39999 vol min/aver 0.598 load imb.: force 7.1% pme mesh/force 1.282 Step Time 40000 40.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.92544e+03 2.63649e+04 1.76164e+04 2.18877e+02 3.25442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36127e+04 -1.10914e+03 -2.82868e+05 7.11453e+02 1.43440e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.30771e+02 -1.46998e+05 6.07754e+04 -8.62231e+04 -8.73984e+04 Temperature Pressure (bar) Constr. rmsd 3.23906e+02 -3.36947e+02 1.38996e-06 DD step 40999 vol min/aver 0.600 load imb.: force 8.2% pme mesh/force 1.364 Step Time 41000 41.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.07935e+03 2.61773e+04 1.75700e+04 1.82200e+02 3.22080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36282e+04 -1.59139e+03 -2.82351e+05 6.74122e+02 1.51896e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.60763e+02 -1.47098e+05 6.08265e+04 -8.62717e+04 -8.74137e+04 Temperature Pressure (bar) Constr. rmsd 3.24179e+02 -5.32427e+02 1.39693e-06 DD step 41999 vol min/aver 0.591 load imb.: force 9.6% pme mesh/force 1.154 Step Time 42000 42.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.07539e+03 2.63061e+04 1.75061e+04 2.23036e+02 3.14866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35223e+04 -1.10224e+03 -2.82529e+05 7.13305e+02 1.35509e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.35829e+02 -1.46865e+05 6.05524e+04 -8.63124e+04 -8.74241e+04 Temperature Pressure (bar) Constr. rmsd 3.22718e+02 -7.60749e+02 1.39025e-06 DD step 42999 vol min/aver 0.549 load imb.: force 8.4% pme mesh/force 1.512 Step Time 43000 43.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.11462e+03 2.65873e+04 1.77118e+04 2.69289e+02 3.20869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36952e+04 -1.18827e+03 -2.83035e+05 6.87170e+02 1.22621e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.48409e+02 -1.46678e+05 6.02179e+04 -8.64599e+04 -8.74352e+04 Temperature Pressure (bar) Constr. rmsd 3.20935e+02 -6.11705e+02 1.41285e-06 DD step 43999 vol min/aver 0.565 load imb.: force 8.9% pme mesh/force 1.355 Step Time 44000 44.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.98917e+03 2.63623e+04 1.74303e+04 1.78862e+02 3.18854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37875e+04 -1.56193e+03 -2.82376e+05 6.51620e+02 1.12862e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.43435e+02 -1.47093e+05 6.05504e+04 -8.65431e+04 -8.74501e+04 Temperature Pressure (bar) Constr. rmsd 3.22707e+02 -7.76225e+02 1.39977e-06 DD step 44999 vol min/aver 0.567 load imb.: force 8.4% pme mesh/force 1.095 Step Time 45000 45.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.91862e+03 2.63105e+04 1.75805e+04 1.90334e+02 3.24087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35525e+04 -1.15337e+03 -2.82990e+05 6.64372e+02 1.30797e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.52070e+02 -1.47403e+05 6.07689e+04 -8.66342e+04 -8.74683e+04 Temperature Pressure (bar) Constr. rmsd 3.23872e+02 -3.49988e+02 1.41370e-06 DD step 45999 vol min/aver 0.583 load imb.: force 9.0% pme mesh/force 0.937 Step Time 46000 46.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.19247e+03 2.64319e+04 1.74071e+04 2.08553e+02 3.17724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36615e+04 -1.90711e+03 -2.82464e+05 6.65918e+02 1.07977e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.45598e+02 -1.47372e+05 6.06307e+04 -8.67418e+04 -8.74711e+04 Temperature Pressure (bar) Constr. rmsd 3.23135e+02 -8.96555e+02 1.39008e-06 DD step 46999 vol min/aver 0.628 load imb.: force 6.1% pme mesh/force 1.205 Step Time 47000 47.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.88891e+03 2.65593e+04 1.74757e+04 1.94009e+02 3.20442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38464e+04 -9.72014e+02 -2.83462e+05 6.69359e+02 1.24970e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.40852e+02 -1.47331e+05 6.05935e+04 -8.67370e+04 -8.74964e+04 Temperature Pressure (bar) Constr. rmsd 3.22937e+02 3.21071e+01 1.42175e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47999 vol min/aver 0.605! load imb.: force 10.0% pme mesh/force 0.959 Step Time 48000 48.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.02038e+03 2.65442e+04 1.73952e+04 2.21242e+02 3.23403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38852e+04 -1.61997e+03 -2.82944e+05 6.99455e+02 1.47597e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.95332e+02 -1.47221e+05 6.04560e+04 -8.67654e+04 -8.75062e+04 Temperature Pressure (bar) Constr. rmsd 3.22205e+02 -6.82707e+02 1.39607e-06 DD step 48999 vol min/aver 0.626 load imb.: force 7.3% pme mesh/force 1.124 Step Time 49000 49.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.98215e+03 2.68685e+04 1.74512e+04 2.55788e+02 3.07002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36399e+04 -2.38912e+03 -2.82055e+05 7.07323e+02 1.52664e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.36425e+02 -1.47180e+05 6.04630e+04 -8.67175e+04 -8.75142e+04 Temperature Pressure (bar) Constr. rmsd 3.22241e+02 -1.01648e+03 1.37100e-06 DD step 49999 vol min/aver 0.691 load imb.: force 6.7% pme mesh/force 0.996 Step Time 50000 50.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.93175e+03 2.68894e+04 1.73588e+04 1.73689e+02 3.19518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34901e+04 -1.99327e+03 -2.81714e+05 6.91838e+02 1.51084e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.54887e+02 -1.46671e+05 6.00433e+04 -8.66273e+04 -8.75283e+04 Temperature Pressure (bar) Constr. rmsd 3.20005e+02 -8.50228e+02 1.40778e-06 DD step 50999 vol min/aver 0.669 load imb.: force 5.2% pme mesh/force 1.011 Step Time 51000 51.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.15704e+03 2.65065e+04 1.73486e+04 2.39872e+02 3.17404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36065e+04 -9.64279e+02 -2.83456e+05 6.81680e+02 1.54619e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.52713e+02 -1.47399e+05 6.08554e+04 -8.65434e+04 -8.75435e+04 Temperature Pressure (bar) Constr. rmsd 3.24333e+02 -3.87295e+02 1.39265e-06 DD step 51999 vol min/aver 0.630 load imb.: force 6.6% pme mesh/force 1.002 Step Time 52000 52.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.91168e+03 2.65960e+04 1.74309e+04 2.27488e+02 3.16435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37717e+04 -1.19451e+03 -2.83305e+05 7.23287e+02 1.45632e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.47302e+02 -1.47381e+05 6.06711e+04 -8.67102e+04 -8.75557e+04 Temperature Pressure (bar) Constr. rmsd 3.23351e+02 -8.76871e+02 1.39137e-06 DD step 52999 vol min/aver 0.643 load imb.: force 6.4% pme mesh/force 1.020 Step Time 53000 53.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.99750e+03 2.62339e+04 1.75888e+04 1.91040e+02 3.30974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34066e+04 -1.44586e+03 -2.82872e+05 6.95412e+02 1.32157e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.56396e+02 -1.47607e+05 6.08847e+04 -8.67218e+04 -8.75716e+04 Temperature Pressure (bar) Constr. rmsd 3.24489e+02 -5.05953e+02 1.43288e-06 DD step 53999 vol min/aver 0.627 load imb.: force 6.1% pme mesh/force 0.963 Step Time 54000 54.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.15235e+03 2.62090e+04 1.73635e+04 1.76703e+02 3.24443e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37154e+04 -1.62127e+03 -2.82685e+05 7.17555e+02 1.21328e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.21231e+02 -1.47485e+05 6.07183e+04 -8.67664e+04 -8.75941e+04 Temperature Pressure (bar) Constr. rmsd 3.23602e+02 -4.18095e+02 1.42687e-06 DD step 54999 vol min/aver 0.689 load imb.: force 7.1% pme mesh/force 1.060 Step Time 55000 55.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.99996e+03 2.64561e+04 1.75623e+04 2.31068e+02 3.15888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38005e+04 -1.20967e+03 -2.82880e+05 7.10466e+02 1.29663e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.56541e+02 -1.46885e+05 6.01531e+04 -8.67316e+04 -8.76011e+04 Temperature Pressure (bar) Constr. rmsd 3.20590e+02 -3.38136e+02 1.40011e-06 DD step 55999 vol min/aver 0.658 load imb.: force 9.9% pme mesh/force 1.034 Step Time 56000 56.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.17185e+03 2.63913e+04 1.75669e+04 1.77557e+02 3.06390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36489e+04 -1.17527e+03 -2.83032e+05 6.63389e+02 1.15992e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.62604e+02 -1.47245e+05 6.05269e+04 -8.67181e+04 -8.76151e+04 Temperature Pressure (bar) Constr. rmsd 3.22582e+02 -8.76713e+02 1.41213e-06 DD step 56999 vol min/aver 0.636 load imb.: force 7.3% pme mesh/force 0.947 Step Time 57000 57.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.12616e+03 2.62262e+04 1.75664e+04 2.08880e+02 3.16869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35222e+04 -5.51137e+02 -2.83566e+05 6.48152e+02 1.10769e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.42542e+02 -1.47397e+05 6.06434e+04 -8.67535e+04 -8.76306e+04 Temperature Pressure (bar) Constr. rmsd 3.23203e+02 -5.09097e+02 1.38891e-06 DD step 57999 vol min/aver 0.597 load imb.: force 7.9% pme mesh/force 0.948 Step Time 58000 58.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.85477e+03 2.63207e+04 1.75169e+04 2.25292e+02 3.23226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36479e+04 -1.45882e+03 -2.82469e+05 6.74054e+02 1.31032e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.33068e+02 -1.47192e+05 6.04445e+04 -8.67477e+04 -8.76448e+04 Temperature Pressure (bar) Constr. rmsd 3.22143e+02 -4.23412e+02 1.39857e-06 DD step 58999 vol min/aver 0.589 load imb.: force 9.5% pme mesh/force 0.940 Step Time 59000 59.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.97268e+03 2.62533e+04 1.76832e+04 2.39128e+02 3.22222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36825e+04 -1.51216e+03 -2.82637e+05 6.77152e+02 1.18078e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.36009e+02 -1.47165e+05 6.04199e+04 -8.67448e+04 -8.76484e+04 Temperature Pressure (bar) Constr. rmsd 3.22012e+02 -1.69357e+02 1.39237e-06 DD step 59999 vol min/aver 0.624 load imb.: force 9.1% pme mesh/force 0.980 Step Time 60000 60.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.92841e+03 2.64858e+04 1.75466e+04 2.55653e+02 3.30060e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38775e+04 -1.88097e+03 -2.82538e+05 6.72833e+02 1.21985e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.31005e+02 -1.47098e+05 6.02060e+04 -8.68921e+04 -8.76667e+04 Temperature Pressure (bar) Constr. rmsd 3.20872e+02 -3.66757e+02 1.42422e-06 DD step 60999 vol min/aver 0.605 load imb.: force 5.2% pme mesh/force 0.984 Step Time 61000 61.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.10410e+03 2.62780e+04 1.74382e+04 1.89750e+02 3.14414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37270e+04 -1.27567e+03 -2.82851e+05 6.75451e+02 1.18982e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.05465e+02 -1.47345e+05 6.04849e+04 -8.68605e+04 -8.76761e+04 Temperature Pressure (bar) Constr. rmsd 3.22358e+02 -4.62073e+02 1.42679e-06 DD step 61999 vol min/aver 0.621 load imb.: force 5.3% pme mesh/force 0.958 Step Time 62000 62.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.01878e+03 2.58069e+04 1.77307e+04 1.84335e+02 3.28013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37529e+04 -1.40728e+03 -2.83154e+05 7.01378e+02 1.18494e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.71476e+02 -1.47796e+05 6.09653e+04 -8.68311e+04 -8.76988e+04 Temperature Pressure (bar) Constr. rmsd 3.24919e+02 -4.44484e+02 1.41096e-06 DD step 62999 vol min/aver 0.639 load imb.: force 5.8% pme mesh/force 0.978 Step Time 63000 63.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86455e+03 2.65487e+04 1.75321e+04 2.16460e+02 3.22881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37310e+04 -1.16709e+03 -2.83254e+05 7.11920e+02 9.56337e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.59506e+02 -1.47332e+05 6.04296e+04 -8.69024e+04 -8.77040e+04 Temperature Pressure (bar) Constr. rmsd 3.22064e+02 -3.42277e+02 1.42172e-06 DD step 63999 vol min/aver 0.596 load imb.: force 12.0% pme mesh/force 1.353 Step Time 64000 64.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.01910e+03 2.60767e+04 1.74978e+04 2.07019e+02 3.25762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36443e+04 -5.90485e+02 -2.83744e+05 6.92893e+02 1.05552e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.52328e+02 -1.47681e+05 6.07167e+04 -8.69648e+04 -8.77185e+04 Temperature Pressure (bar) Constr. rmsd 3.23594e+02 2.24561e+02 1.39768e-06 DD load balancing is limited by minimum cell size in dimension X Z DD step 64999 vol min/aver 0.450! load imb.: force 23.7% pme mesh/force 0.937 Step Time 65000 65.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.07669e+03 2.62891e+04 1.76038e+04 1.65698e+02 3.19234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36236e+04 -1.56459e+03 -2.82958e+05 6.80334e+02 1.28267e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.68654e+02 -1.47594e+05 6.06680e+04 -8.69260e+04 -8.77198e+04 Temperature Pressure (bar) Constr. rmsd 3.23334e+02 -2.29628e+02 1.41176e-06 DD step 65999 vol min/aver 0.594 load imb.: force 8.6% pme mesh/force 1.431 Step Time 66000 66.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.97827e+03 2.64822e+04 1.75511e+04 2.12881e+02 3.16043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34469e+04 -1.34030e+03 -2.82455e+05 6.89102e+02 1.20097e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.38315e+02 -1.47016e+05 6.00885e+04 -8.69278e+04 -8.77291e+04 Temperature Pressure (bar) Constr. rmsd 3.20246e+02 -1.73214e+02 1.42747e-06 DD step 66999 vol min/aver 0.575 load imb.: force 11.3% pme mesh/force 1.011 Step Time 67000 67.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.91781e+03 2.63924e+04 1.76635e+04 2.11691e+02 3.26077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36006e+04 -1.12308e+03 -2.83146e+05 7.03269e+02 1.24071e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.52371e+02 -1.47242e+05 6.03201e+04 -8.69219e+04 -8.77403e+04 Temperature Pressure (bar) Constr. rmsd 3.21480e+02 -2.94580e+02 1.41209e-06 DD step 67999 vol min/aver 0.605 load imb.: force 7.1% pme mesh/force 1.037 Step Time 68000 68.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.00019e+03 2.59849e+04 1.76613e+04 2.11952e+02 3.21973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35850e+04 -4.79621e+02 -2.83806e+05 7.09248e+02 1.17181e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.51888e+02 -1.47644e+05 6.06931e+04 -8.69508e+04 -8.77551e+04 Temperature Pressure (bar) Constr. rmsd 3.23468e+02 -4.22221e+02 1.42457e-06 DD step 68999 vol min/aver 0.555 load imb.: force 9.7% pme mesh/force 1.014 Step Time 69000 69.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.85033e+03 2.61282e+04 1.75493e+04 1.86474e+02 3.14287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34573e+04 -1.54614e+03 -2.82991e+05 6.45387e+02 1.24125e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.36449e+02 -1.48316e+05 6.14216e+04 -8.68947e+04 -8.77946e+04 Temperature Pressure (bar) Constr. rmsd 3.27351e+02 -5.73307e+02 1.41168e-06 DD step 69999 vol min/aver 0.592 load imb.: force 10.6% pme mesh/force 0.990 Step Time 70000 70.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.10654e+03 2.61265e+04 1.75150e+04 2.86502e+02 3.26964e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38070e+04 -1.65129e+03 -2.82951e+05 6.93440e+02 1.53243e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.53807e+02 -1.47491e+05 6.05520e+04 -8.69386e+04 -8.77918e+04 Temperature Pressure (bar) Constr. rmsd 3.22716e+02 -5.77631e+02 1.41493e-06 DD step 70999 vol min/aver 0.596 load imb.: force 9.8% pme mesh/force 1.353 Step Time 71000 71.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70138e+03 2.63452e+04 1.74687e+04 2.15933e+02 3.20974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35494e+04 -1.15828e+03 -2.83173e+05 6.72424e+02 1.40703e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.54010e+02 -1.47874e+05 6.09116e+04 -8.69621e+04 -8.78022e+04 Temperature Pressure (bar) Constr. rmsd 3.24632e+02 -4.97954e+02 1.41463e-06 DD step 71999 vol min/aver 0.629 load imb.: force 12.0% pme mesh/force 1.448 Step Time 72000 72.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77695e+03 2.63196e+04 1.75113e+04 2.10356e+02 3.24131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36932e+04 -1.07028e+03 -2.83366e+05 6.54521e+02 1.29032e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.45762e+02 -1.47754e+05 6.07753e+04 -8.69786e+04 -8.78225e+04 Temperature Pressure (bar) Constr. rmsd 3.23906e+02 -2.50091e+02 1.40342e-06 DD step 72999 vol min/aver 0.586 load imb.: force 7.2% pme mesh/force 1.130 Step Time 73000 73.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.80365e+03 2.65410e+04 1.76239e+04 2.35971e+02 3.12939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34699e+04 -7.17275e+02 -2.83816e+05 6.87497e+02 1.31813e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.28424e+02 -1.47782e+05 6.06648e+04 -8.71173e+04 -8.78322e+04 Temperature Pressure (bar) Constr. rmsd 3.23317e+02 -6.18381e+02 1.44254e-06 DD step 73999 vol min/aver 0.567 load imb.: force 9.8% pme mesh/force 0.944 Step Time 74000 74.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.88655e+03 2.63057e+04 1.76719e+04 2.61609e+02 3.25524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35103e+04 -1.14673e+03 -2.83607e+05 6.93551e+02 1.35708e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.57361e+02 -1.47876e+05 6.07250e+04 -8.71509e+04 -8.78450e+04 Temperature Pressure (bar) Constr. rmsd 3.23638e+02 -2.21592e+02 1.40389e-06 DD step 74999 vol min/aver 0.612 load imb.: force 7.6% pme mesh/force 1.132 Step Time 75000 75.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.99009e+03 2.60608e+04 1.76744e+04 2.17389e+02 3.19982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33912e+04 -1.81133e+03 -2.82698e+05 6.99571e+02 1.30929e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.36475e+02 -1.48009e+05 6.08161e+04 -8.71929e+04 -8.78681e+04 Temperature Pressure (bar) Constr. rmsd 3.24123e+02 -1.01934e+02 1.41335e-06 DD step 75999 vol min/aver 0.565 load imb.: force 6.3% pme mesh/force 0.970 Step Time 76000 76.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.91907e+03 2.64638e+04 1.74990e+04 2.17045e+02 3.23256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33663e+04 -1.49974e+03 -2.82758e+05 6.58943e+02 1.06477e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.32653e+02 -1.47662e+05 6.04756e+04 -8.71865e+04 -8.78743e+04 Temperature Pressure (bar) Constr. rmsd 3.22309e+02 -1.50593e+02 1.42650e-06 DD step 76999 vol min/aver 0.549 load imb.: force 5.9% pme mesh/force 0.945 Step Time 77000 77.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.12518e+03 2.63813e+04 1.75179e+04 2.21452e+02 3.27549e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35590e+04 -1.04100e+03 -2.83414e+05 7.08518e+02 1.30613e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.41457e+02 -1.47394e+05 6.02396e+04 -8.71540e+04 -8.78839e+04 Temperature Pressure (bar) Constr. rmsd 3.21051e+02 -4.65793e+02 1.39980e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 77999 vol min/aver 0.530! load imb.: force 23.7% pme mesh/force 0.928 Step Time 78000 78.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.05554e+03 2.63939e+04 1.74668e+04 1.87233e+02 3.21825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36446e+04 -1.47532e+03 -2.82935e+05 6.84719e+02 1.32586e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.47898e+02 -1.47479e+05 6.03598e+04 -8.71191e+04 -8.79071e+04 Temperature Pressure (bar) Constr. rmsd 3.21691e+02 -5.45214e+02 1.42174e-06 DD step 78999 vol min/aver 0.547 load imb.: force 8.1% pme mesh/force 0.910 Step Time 79000 79.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.06668e+03 2.62147e+04 1.74032e+04 2.09598e+02 3.17413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35283e+04 -8.21086e+02 -2.83672e+05 6.84392e+02 1.37903e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.59375e+02 -1.47914e+05 6.08032e+04 -8.71113e+04 -8.79210e+04 Temperature Pressure (bar) Constr. rmsd 3.24055e+02 -3.77962e+02 1.41199e-06 DD step 79999 vol min/aver 0.576 load imb.: force 8.7% pme mesh/force 0.899 Step Time 80000 80.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81051e+03 2.62321e+04 1.76418e+04 2.32586e+02 3.24958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32369e+04 -1.15687e+03 -2.83547e+05 6.81351e+02 1.48031e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.47765e+02 -1.48323e+05 6.11811e+04 -8.71423e+04 -8.79358e+04 Temperature Pressure (bar) Constr. rmsd 3.26069e+02 -1.26221e+02 1.40095e-06 DD step 80999 vol min/aver 0.515 load imb.: force 7.2% pme mesh/force 0.924 Step Time 81000 81.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83136e+03 2.68915e+04 1.74949e+04 2.24880e+02 3.21384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32818e+04 -1.02436e+03 -2.83260e+05 6.64857e+02 1.56379e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.39846e+02 -1.47385e+05 6.01519e+04 -8.72332e+04 -8.79412e+04 Temperature Pressure (bar) Constr. rmsd 3.20584e+02 -2.52356e+02 1.42412e-06 DD step 81999 vol min/aver 0.526 load imb.: force 7.3% pme mesh/force 0.946 Step Time 82000 82.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.95024e+03 2.63894e+04 1.75381e+04 1.85871e+02 3.21117e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36015e+04 -1.25695e+03 -2.83569e+05 7.15394e+02 1.37078e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.35967e+02 -1.47961e+05 6.07451e+04 -8.72157e+04 -8.79625e+04 Temperature Pressure (bar) Constr. rmsd 3.23745e+02 -4.70395e+02 1.39542e-06 DD step 82999 vol min/aver 0.534 load imb.: force 7.5% pme mesh/force 0.910 Step Time 83000 83.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.01477e+03 2.63242e+04 1.76790e+04 2.33773e+02 3.26004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.31937e+04 -1.47161e+03 -2.83174e+05 7.05244e+02 1.23681e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.32388e+02 -1.47979e+05 6.07733e+04 -8.72058e+04 -8.79808e+04 Temperature Pressure (bar) Constr. rmsd 3.23895e+02 -4.18568e+02 1.41822e-06 DD step 83999 vol min/aver 0.525 load imb.: force 5.7% pme mesh/force 0.891 Step Time 84000 84.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.01040e+03 2.63406e+04 1.76129e+04 1.99832e+02 3.21417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34233e+04 -9.62017e+02 -2.83769e+05 6.57602e+02 1.32867e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.54793e+02 -1.47984e+05 6.08056e+04 -8.71787e+04 -8.79886e+04 Temperature Pressure (bar) Constr. rmsd 3.24068e+02 -2.46556e+02 1.42834e-06 DD step 84999 vol min/aver 0.502 load imb.: force 5.2% pme mesh/force 0.907 Step Time 85000 85.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.97776e+03 2.62823e+04 1.75661e+04 2.09348e+02 3.19141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34138e+04 -1.51424e+03 -2.83038e+05 6.90375e+02 1.31924e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.31584e+02 -1.47957e+05 6.07199e+04 -8.72373e+04 -8.79984e+04 Temperature Pressure (bar) Constr. rmsd 3.23611e+02 -4.28509e+02 1.41587e-06 DD step 85999 vol min/aver 0.516 load imb.: force 4.9% pme mesh/force 0.945 Step Time 86000 86.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.87545e+03 2.64355e+04 1.76992e+04 2.24980e+02 3.24167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33750e+04 -1.07755e+03 -2.83081e+05 6.57046e+02 1.38493e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.32057e+02 -1.47379e+05 6.02789e+04 -8.71000e+04 -8.80257e+04 Temperature Pressure (bar) Constr. rmsd 3.21261e+02 -5.74788e+02 1.44916e-06 DD step 86999 vol min/aver 0.541 load imb.: force 6.4% pme mesh/force 0.973 Step Time 87000 87.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.91774e+03 2.59909e+04 1.75306e+04 2.19811e+02 3.22021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33032e+04 -7.89698e+02 -2.82967e+05 7.04245e+02 1.22548e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.37963e+02 -1.47609e+05 6.06491e+04 -8.69604e+04 -8.80412e+04 Temperature Pressure (bar) Constr. rmsd 3.23233e+02 -2.04198e+02 1.40870e-06 DD step 87999 vol min/aver 0.520 load imb.: force 7.7% pme mesh/force 0.946 Step Time 88000 88.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.93514e+03 2.62589e+04 1.76475e+04 1.88088e+02 3.16065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34364e+04 -1.56855e+03 -2.82390e+05 6.62040e+02 1.34337e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.31401e+02 -1.47405e+05 6.05903e+04 -8.68142e+04 -8.80517e+04 Temperature Pressure (bar) Constr. rmsd 3.22920e+02 -1.01748e+02 1.44152e-06 DD step 88999 vol min/aver 0.584 load imb.: force 5.2% pme mesh/force 0.995 Step Time 89000 89.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.05540e+03 2.60158e+04 1.75753e+04 2.56801e+02 3.16451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.29513e+04 -1.06133e+03 -2.82892e+05 6.88135e+02 1.35827e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.44345e+02 -1.47965e+05 6.11813e+04 -8.67840e+04 -8.80595e+04 Temperature Pressure (bar) Constr. rmsd 3.26070e+02 -4.99281e+02 1.41330e-06 DD step 89999 vol min/aver 0.631 load imb.: force 6.2% pme mesh/force 0.927 Step Time 90000 90.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.01630e+03 2.65132e+04 1.74050e+04 2.34783e+02 3.14148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33171e+04 -1.48064e+03 -2.82068e+05 6.51716e+02 1.53842e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.57151e+02 -1.46958e+05 6.02079e+04 -8.67504e+04 -8.80646e+04 Temperature Pressure (bar) Constr. rmsd 3.20882e+02 -6.70543e+02 1.41343e-06 DD step 90999 vol min/aver 0.623 load imb.: force 5.5% pme mesh/force 0.951 Step Time 91000 91.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.92356e+03 2.62731e+04 1.74437e+04 2.29510e+02 3.14145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33716e+04 -1.30303e+03 -2.82521e+05 6.63446e+02 1.48977e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.32433e+02 -1.47496e+05 6.07744e+04 -8.67217e+04 -8.80825e+04 Temperature Pressure (bar) Constr. rmsd 3.23901e+02 -6.48174e+02 1.40820e-06 DD step 91999 vol min/aver 0.661 load imb.: force 6.2% pme mesh/force 1.043 Step Time 92000 92.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.03776e+03 2.61772e+04 1.74097e+04 1.88215e+02 3.20884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35382e+04 -1.17631e+03 -2.82810e+05 7.11145e+02 1.20766e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.52511e+02 -1.47442e+05 6.06114e+04 -8.68303e+04 -8.80876e+04 Temperature Pressure (bar) Constr. rmsd 3.23033e+02 -5.37807e+02 1.44802e-06 DD step 92999 vol min/aver 0.653 load imb.: force 9.7% pme mesh/force 0.928 Step Time 93000 93.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.07854e+03 2.66668e+04 1.74262e+04 2.31391e+02 3.16124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.29164e+04 -1.05479e+03 -2.82470e+05 6.76005e+02 1.24461e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.51818e+02 -1.47092e+05 6.02593e+04 -8.68328e+04 -8.81049e+04 Temperature Pressure (bar) Constr. rmsd 3.21156e+02 -2.68272e+02 1.41702e-06 DD step 93999 vol min/aver 0.556 load imb.: force 9.2% pme mesh/force 1.730 Step Time 94000 94.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.95571e+03 2.61731e+04 1.72415e+04 1.90584e+02 3.18270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34067e+04 -1.15635e+03 -2.83185e+05 7.05316e+02 1.41985e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.57367e+02 -1.48187e+05 6.11551e+04 -8.70315e+04 -8.81265e+04 Temperature Pressure (bar) Constr. rmsd 3.25930e+02 -1.65343e+02 1.39116e-06 DD step 94999 vol min/aver 0.603 load imb.: force 15.9% pme mesh/force 0.875 Step Time 95000 95.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.91316e+03 2.65525e+04 1.73761e+04 1.85679e+02 3.21511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34642e+04 -1.93250e+03 -2.82046e+05 7.04994e+02 1.14433e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.42517e+02 -1.47310e+05 6.02810e+04 -8.70292e+04 -8.81341e+04 Temperature Pressure (bar) Constr. rmsd 3.21272e+02 -6.11949e+02 1.41458e-06 DD step 95999 vol min/aver 0.620 load imb.: force 7.0% pme mesh/force 1.013 Step Time 96000 96.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.91863e+03 2.62914e+04 1.75491e+04 2.15679e+02 3.20130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34512e+04 -1.39660e+03 -2.82710e+05 7.23251e+02 1.17742e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.32078e+02 -1.47506e+05 6.05242e+04 -8.69818e+04 -8.81461e+04 Temperature Pressure (bar) Constr. rmsd 3.22568e+02 -5.06613e+02 1.42309e-06 DD step 96999 vol min/aver 0.580 load imb.: force 6.6% pme mesh/force 0.859 Step Time 97000 97.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.93926e+03 2.68187e+04 1.76445e+04 2.18035e+02 3.11184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.31099e+04 -1.97772e+03 -2.81596e+05 6.70747e+02 1.25188e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.49847e+02 -1.46785e+05 5.99352e+04 -8.68501e+04 -8.81534e+04 Temperature Pressure (bar) Constr. rmsd 3.19428e+02 -5.80934e+02 1.41580e-06 DD step 97999 vol min/aver 0.630 load imb.: force 9.2% pme mesh/force 1.022 Step Time 98000 98.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.14692e+03 2.64818e+04 1.76243e+04 2.04175e+02 3.17752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35623e+04 -1.78481e+03 -2.82720e+05 7.03608e+02 1.22160e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.73969e+02 -1.47308e+05 6.04591e+04 -8.68491e+04 -8.81703e+04 Temperature Pressure (bar) Constr. rmsd 3.22221e+02 -9.77175e+02 1.40314e-06 DD step 98999 vol min/aver 0.664 load imb.: force 5.4% pme mesh/force 0.981 Step Time 99000 99.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.94392e+03 2.63992e+04 1.74925e+04 2.07310e+02 3.17043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34963e+04 -1.27994e+03 -2.82793e+05 6.58319e+02 1.26021e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.29625e+02 -1.47449e+05 6.05513e+04 -8.68979e+04 -8.81885e+04 Temperature Pressure (bar) Constr. rmsd 3.22712e+02 -4.81775e+02 1.39862e-06 DD step 99999 vol min/aver 0.652 load imb.: force 8.2% pme mesh/force 1.259 Step Time 100000 100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.97958e+03 2.62455e+04 1.76068e+04 1.84417e+02 3.23578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.30531e+04 -1.26300e+03 -2.82362e+05 6.42677e+02 1.27385e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.42477e+02 -1.47408e+05 6.05922e+04 -8.68154e+04 -8.81945e+04 Temperature Pressure (bar) Constr. rmsd 3.22930e+02 -4.45082e+02 1.46561e-06 DD step 100999 vol min/aver 0.626 load imb.: force 6.3% pme mesh/force 1.107 Step Time 101000 101.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.08315e+03 2.64657e+04 1.74815e+04 2.52628e+02 3.14738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.27906e+04 -2.08046e+03 -2.81024e+05 6.97965e+02 1.38023e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.50020e+02 -1.46898e+05 6.02324e+04 -8.66651e+04 -8.82013e+04 Temperature Pressure (bar) Constr. rmsd 3.21013e+02 -9.95938e+02 1.42029e-06 DD step 101999 vol min/aver 0.635 load imb.: force 4.4% pme mesh/force 1.130 Step Time 102000 102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.82997e+03 2.61543e+04 1.76582e+04 1.74018e+02 3.22665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32385e+04 -1.27313e+03 -2.82698e+05 7.03591e+02 1.63303e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.57093e+02 -1.47666e+05 6.09271e+04 -8.67384e+04 -8.82172e+04 Temperature Pressure (bar) Constr. rmsd 3.24715e+02 -1.35542e+02 1.43434e-06 DD step 102999 vol min/aver 0.694 load imb.: force 9.4% pme mesh/force 1.084 Step Time 103000 103.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.99477e+03 2.65491e+04 1.73711e+04 2.02272e+02 3.19085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32342e+04 -1.68891e+03 -2.82151e+05 6.84835e+02 1.36781e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.57001e+02 -1.47319e+05 6.04674e+04 -8.68521e+04 -8.82196e+04 Temperature Pressure (bar) Constr. rmsd 3.22265e+02 -9.07543e+02 1.40448e-06 DD step 103999 vol min/aver 0.633 load imb.: force 7.0% pme mesh/force 0.922 Step Time 104000 104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.92592e+03 2.64030e+04 1.73362e+04 2.08969e+02 3.22610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37133e+04 -1.48033e+03 -2.82976e+05 7.01429e+02 1.46253e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.20899e+02 -1.47675e+05 6.08203e+04 -8.68543e+04 -8.82353e+04 Temperature Pressure (bar) Constr. rmsd 3.24146e+02 5.05164e+01 1.42567e-06 DD step 104999 vol min/aver 0.624 load imb.: force 5.5% pme mesh/force 0.932 Step Time 105000 105.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.91257e+03 2.64811e+04 1.74387e+04 1.64832e+02 3.21470e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33817e+04 -1.64095e+03 -2.82238e+05 6.83952e+02 1.43346e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.47267e+02 -1.47311e+05 6.05000e+04 -8.68106e+04 -8.82450e+04 Temperature Pressure (bar) Constr. rmsd 3.22439e+02 -6.49640e+02 1.38597e-06 DD step 105999 vol min/aver 0.628 load imb.: force 7.2% pme mesh/force 0.904 Step Time 106000 106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.91025e+03 2.63579e+04 1.74052e+04 1.96352e+02 3.08497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32681e+04 -1.16521e+03 -2.82900e+05 7.43435e+02 1.50685e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.60242e+02 -1.47788e+05 6.09346e+04 -8.68536e+04 -8.82661e+04 Temperature Pressure (bar) Constr. rmsd 3.24755e+02 -2.81646e+02 1.41540e-06 DD step 106999 vol min/aver 0.652 load imb.: force 6.5% pme mesh/force 0.963 Step Time 107000 107.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.99376e+03 2.66775e+04 1.74477e+04 2.21658e+02 3.18650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34480e+04 -1.61276e+03 -2.82562e+05 6.77454e+02 1.45198e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.32339e+02 -1.47245e+05 6.04021e+04 -8.68428e+04 -8.82731e+04 Temperature Pressure (bar) Constr. rmsd 3.21917e+02 -1.96171e+02 1.43944e-06 DD step 107999 vol min/aver 0.679 load imb.: force 6.5% pme mesh/force 0.958 Step Time 108000 108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.05025e+03 2.62430e+04 1.74840e+04 2.07818e+02 3.26993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34512e+04 -1.49098e+03 -2.82623e+05 6.42561e+02 1.30824e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.51998e+02 -1.47483e+05 6.05812e+04 -8.69017e+04 -8.82822e+04 Temperature Pressure (bar) Constr. rmsd 3.22872e+02 -9.88381e+01 1.41057e-06 DD step 108999 vol min/aver 0.680 load imb.: force 5.5% pme mesh/force 0.936 Step Time 109000 109.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.00220e+03 2.64007e+04 1.75292e+04 2.35155e+02 3.23556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.31349e+04 -1.61989e+03 -2.82655e+05 7.49830e+02 1.52803e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.45197e+02 -1.47690e+05 6.08064e+04 -8.68832e+04 -8.82900e+04 Temperature Pressure (bar) Constr. rmsd 3.24072e+02 -5.56769e+01 1.42063e-06 DD step 109999 vol min/aver 0.672 load imb.: force 5.3% pme mesh/force 0.950 Step Time 110000 110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.02282e+03 2.65440e+04 1.74690e+04 1.84681e+02 3.18890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.31895e+04 -1.53691e+03 -2.82411e+05 7.11022e+02 1.46195e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.56882e+02 -1.47335e+05 6.04004e+04 -8.69342e+04 -8.83017e+04 Temperature Pressure (bar) Constr. rmsd 3.21908e+02 -5.70732e+02 1.41314e-06 DD step 110999 vol min/aver 0.638 load imb.: force 5.1% pme mesh/force 0.935 Step Time 111000 111.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.14246e+03 2.64305e+04 1.72024e+04 2.00468e+02 3.18285e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33968e+04 -1.26207e+03 -2.83076e+05 6.93643e+02 1.55706e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.57717e+02 -1.47775e+05 6.08113e+04 -8.69641e+04 -8.83186e+04 Temperature Pressure (bar) Constr. rmsd 3.24098e+02 -6.39832e+02 1.39534e-06 DD step 111999 vol min/aver 0.652 load imb.: force 7.7% pme mesh/force 0.957 Step Time 112000 112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.94170e+03 2.62476e+04 1.76293e+04 2.47760e+02 3.23356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.31775e+04 -1.11959e+03 -2.83256e+05 6.72917e+02 1.49292e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.39008e+02 -1.47936e+05 6.09183e+04 -8.70182e+04 -8.83450e+04 Temperature Pressure (bar) Constr. rmsd 3.24668e+02 -5.37100e+02 1.42550e-06 DD step 112999 vol min/aver 0.656 load imb.: force 6.7% pme mesh/force 0.940 Step Time 113000 113.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.96545e+03 2.64450e+04 1.75777e+04 1.62146e+02 3.34008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33856e+04 -1.29167e+03 -2.82646e+05 7.14595e+02 1.46676e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.37915e+02 -1.47062e+05 6.00684e+04 -8.69936e+04 -8.83447e+04 Temperature Pressure (bar) Constr. rmsd 3.20138e+02 -2.60461e+02 1.42525e-06 DD step 113999 vol min/aver 0.663 load imb.: force 6.3% pme mesh/force 0.935 Step Time 114000 114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.92484e+03 2.62923e+04 1.76249e+04 2.17647e+02 3.24805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34554e+04 -2.37870e+03 -2.82617e+05 6.70759e+02 1.50494e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.19607e+02 -1.48292e+05 6.12662e+04 -8.70259e+04 -8.83684e+04 Temperature Pressure (bar) Constr. rmsd 3.26522e+02 -6.70731e+02 1.41530e-06 DD step 114999 vol min/aver 0.664 load imb.: force 5.9% pme mesh/force 1.034 Step Time 115000 115.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.97605e+03 2.61738e+04 1.73270e+04 2.01425e+02 3.14118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32543e+04 -1.44783e+03 -2.82537e+05 6.51975e+02 1.47596e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.47941e+02 -1.47964e+05 6.09889e+04 -8.69750e+04 -8.83863e+04 Temperature Pressure (bar) Constr. rmsd 3.25044e+02 -6.03983e+02 1.39420e-06 DD step 115999 vol min/aver 0.587 load imb.: force 5.3% pme mesh/force 0.970 Step Time 116000 116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.06856e+03 2.62970e+04 1.74154e+04 2.32311e+02 3.16731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.31751e+04 -1.28733e+03 -2.82336e+05 6.96870e+02 1.46622e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.68417e+02 -1.47255e+05 6.02860e+04 -8.69694e+04 -8.84064e+04 Temperature Pressure (bar) Constr. rmsd 3.21298e+02 -4.63592e+02 1.40338e-06 DD step 116999 vol min/aver 0.577 load imb.: force 6.4% pme mesh/force 0.943 Step Time 117000 117.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.13048e+03 2.61258e+04 1.75907e+04 2.47719e+02 3.20672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32010e+04 -1.10010e+03 -2.82561e+05 6.98437e+02 1.55595e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.57585e+02 -1.47147e+05 6.02738e+04 -8.68730e+04 -8.84173e+04 Temperature Pressure (bar) Constr. rmsd 3.21233e+02 -7.51739e+02 1.40611e-06 DD step 117999 vol min/aver 0.663 load imb.: force 5.9% pme mesh/force 0.923 Step Time 118000 118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.08703e+03 2.62611e+04 1.75656e+04 1.81653e+02 3.21603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34032e+04 -1.49249e+03 -2.82615e+05 6.84525e+02 1.69567e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.73209e+02 -1.47366e+05 6.05115e+04 -8.68543e+04 -8.84344e+04 Temperature Pressure (bar) Constr. rmsd 3.22500e+02 -7.86898e+02 1.40953e-06 DD step 118999 vol min/aver 0.703 load imb.: force 5.5% pme mesh/force 0.962 Step Time 119000 119.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.10935e+03 2.60128e+04 1.74944e+04 1.86498e+02 3.13701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36126e+04 -1.10248e+03 -2.82817e+05 7.09968e+02 1.71014e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.76196e+02 -1.47310e+05 6.05888e+04 -8.67207e+04 -8.84618e+04 Temperature Pressure (bar) Constr. rmsd 3.22912e+02 -5.42191e+02 1.43417e-06 DD step 119999 vol min/aver 0.691 load imb.: force 5.6% pme mesh/force 0.937 Step Time 120000 120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.05740e+03 2.65417e+04 1.74362e+04 2.53197e+02 3.20156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34704e+04 -1.61960e+03 -2.82363e+05 6.56379e+02 1.61649e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.51421e+02 -1.47052e+05 6.03592e+04 -8.66932e+04 -8.84688e+04 Temperature Pressure (bar) Constr. rmsd 3.21689e+02 -9.13306e+02 1.44284e-06 DD step 120999 vol min/aver 0.674 load imb.: force 7.2% pme mesh/force 0.953 Step Time 121000 121.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.85584e+03 2.63692e+04 1.74478e+04 2.58829e+02 3.22957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33382e+04 -1.50307e+03 -2.82509e+05 6.58049e+02 1.59827e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.91580e+02 -1.47503e+05 6.07757e+04 -8.67276e+04 -8.84976e+04 Temperature Pressure (bar) Constr. rmsd 3.23908e+02 -7.41134e+01 1.42381e-06 DD step 121999 vol min/aver 0.580 load imb.: force 8.3% pme mesh/force 1.846 Step Time 122000 122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.98847e+03 2.63241e+04 1.76639e+04 2.31358e+02 3.33740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34342e+04 -1.44943e+03 -2.82909e+05 6.64919e+02 1.47424e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.57736e+02 -1.47409e+05 6.06043e+04 -8.68049e+04 -8.85042e+04 Temperature Pressure (bar) Constr. rmsd 3.22995e+02 1.11207e+02 1.41424e-06 DD step 122999 vol min/aver 0.681 load imb.: force 8.3% pme mesh/force 0.917 Step Time 123000 123.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.10406e+03 2.64973e+04 1.74021e+04 2.33018e+02 3.15563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32709e+04 -1.68883e+03 -2.82440e+05 7.21182e+02 1.46448e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.48556e+02 -1.47449e+05 6.06365e+04 -8.68127e+04 -8.85117e+04 Temperature Pressure (bar) Constr. rmsd 3.23166e+02 -1.05806e+03 1.45185e-06 DD step 123999 vol min/aver 0.714 load imb.: force 5.7% pme mesh/force 0.962 Step Time 124000 124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.08362e+03 2.61603e+04 1.75489e+04 1.78337e+02 3.32675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34703e+04 -1.59241e+03 -2.82709e+05 6.75888e+02 1.55345e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.74098e+02 -1.47528e+05 6.06968e+04 -8.68308e+04 -8.85303e+04 Temperature Pressure (bar) Constr. rmsd 3.23488e+02 -3.74093e+02 1.42053e-06 DD step 124999 vol min/aver 0.673 load imb.: force 7.0% pme mesh/force 1.069 Step Time 125000 125.00000 Writing checkpoint, step 125000 at Thu Mar 9 13:30:15 2023 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.94236e+03 2.60840e+04 1.75147e+04 1.73459e+02 3.19707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35834e+04 -1.69058e+03 -2.82620e+05 6.99027e+02 1.57424e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.59632e+02 -1.47800e+05 6.09812e+04 -8.68185e+04 -8.85570e+04 Temperature Pressure (bar) Constr. rmsd 3.25003e+02 -8.50404e+02 1.41602e-06 Energy conservation over simulation part #1 of length 125 ns, time 0 to 125 ns Conserved energy drift: -6.35e-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 4.98977e+03 2.64046e+04 1.75416e+04 2.08641e+02 3.20460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35445e+04 -1.39139e+03 -2.82823e+05 6.95901e+02 1.28227e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.47265e+02 -1.47350e+05 6.05960e+04 -8.67537e+04 -8.77047e+04 Temperature Pressure (bar) Constr. rmsd 3.22950e+02 -5.07311e+02 0.00000e+00 Total Virial (kJ/mol) 2.23954e+04 -1.92272e+02 1.45995e+02 -1.92351e+02 2.23447e+04 -9.23950e+01 1.46405e+02 -9.18910e+01 2.57577e+04 Pressure (bar) -3.93935e+02 2.57974e+01 -9.21552e+00 2.58097e+01 -3.88256e+02 -2.43959e+00 -9.27851e+00 -2.51706e+00 -7.39743e+02 T-MEMB T-SOLV 3.23135e+02 3.22721e+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 1.328 nm 1.329 nm 40 40 64 0.133 nm 0.425 nm cost-ratio 1.36 0.73 (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 15706.333154 141356.998 0.1 NxN Ewald Elec. + LJ [F] 2536486.270560 197845929.104 93.2 NxN Ewald Elec. + LJ [V&F] 25641.732400 3307783.480 1.6 NxN Ewald Elec. [F] 62426.067264 3807990.103 1.8 NxN Ewald Elec. [V&F] 631.070736 53009.942 0.0 1,4 nonbonded interactions 3433.777470 309039.972 0.1 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 431597.285460 3452778.284 1.6 Solve PME 804.915200 51514.573 0.0 Reset In Box 25.547500 76.642 0.0 CG-CoM 25.567938 76.704 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 25.567938 255.679 0.0 Calc-Ekin 510.990876 13796.754 0.0 Lincs 779.006232 46740.374 0.0 Lincs-Mat 4674.037392 18696.150 0.0 Constraint-V 2800.772406 25206.952 0.0 Constraint-Vir 20.233674 485.608 0.0 Settle 414.253314 153273.726 0.1 Urey-Bradley 2460.019680 450183.601 0.2 ----------------------------------------------------------------------------- Total 212275610.995 100.0 ----------------------------------------------------------------------------- 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 97605.2 Dynamic load balancing report: DLB was permanently on during the run per user request. Average load imbalance: 8.0%. The balanceable part of the MD step is 69%, load imbalance is computed from this. Part of the total run time spent waiting due to load imbalance: 5.5%. Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % Average PME mesh/force load: 1.115 Part of the total run time spent waiting due to PP/PME imbalance: 7.3 % NOTE: 5.5 % 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: 7.3 % 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 1250 1.229 162.821 0.8 DD comm. load 64 1 1250 0.012 1.629 0.0 DD comm. bounds 64 1 1250 0.182 24.093 0.1 Send X to PME 64 1 125001 0.171 22.649 0.1 Neighbor search 64 1 1251 1.646 218.049 1.0 Comm. coord. 64 1 123750 12.789 1694.416 8.1 Force 64 1 125001 66.312 8785.360 42.2 Wait + Comm. F 64 1 125001 15.031 1991.435 9.6 PME mesh * 16 1 125001 101.938 3376.315 16.2 PME wait for PP * 23.070 764.123 3.7 Wait + Recv. PME F 64 1 125001 22.860 3028.646 14.5 NB X/F buffer ops. 64 1 372501 1.665 220.575 1.1 Write traj. 64 1 26 0.010 1.300 0.0 Update 64 1 125001 0.334 44.271 0.2 Constraints 64 1 125001 1.340 177.527 0.9 Comm. energies 64 1 12501 2.055 272.290 1.3 Rest 0.204 26.987 0.1 ----------------------------------------------------------------------------- Total 125.841 20840.059 100.0 ----------------------------------------------------------------------------- (*) 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 31.187 1032.968 5.0 PME spread 16 1 125001 17.567 581.843 2.8 PME gather 16 1 125001 14.588 483.163 2.3 PME 3D-FFT 16 1 250002 10.004 331.358 1.6 PME 3D-FFT Comm. 16 1 500004 26.917 891.518 4.3 PME solve Elec 16 1 125001 1.573 52.112 0.3 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 10067.011 125.841 7999.8 (ns/day) (hour/ns) Performance: 85.823 0.280 Finished mdrun on rank 0 Thu Mar 9 13:30:15 2023