:-) 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/7829437/step_2 Process ID: 101931 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 416 cores, 416 logical cores Cores per node: 104 Logical cores per node: 104 Hardware detected on host c11-10 (the node of MPI rank 0): CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) Gold 6230R CPU @ 2.10GHz Family: 6 Model: 85 Stepping: 7 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 = 1836040031 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 5000 nstfout = 5000 nstlog = 1000 nstcalcenergy = 100 nstenergy = 1000 nstxout-compressed = 5000 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 20 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.2 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1.2 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Force-switch rvdw-switch = 1 rvdw = 1.2 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 42 fourier-ny = 42 fourier-nz = 72 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = Berendsen nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = 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: 23677 19971 ref-t: 323.15 323.15 tau-t: 1 1 annealing: No No annealing-npoints: 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 20 to 100, rlist from 1.2 to 1.258 Initializing Domain Decomposition on 80 ranks Dynamic load balancing: on Using update groups, nr 7177, average size 2.8 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: 0.413 nm, LJ-14, atoms 4669 4678 multi-body bonded interactions: 0.413 nm, Proper Dih., atoms 4669 4678 Minimum cell size due to bonded interactions: 0.455 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 0.568 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 0.856 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 1.536 nm two-body bonded interactions (-rdd) 1.536 nm multi-body bonded interactions (-rdd) 0.856 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 1129 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1129 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1129 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 0.058 nm, rlist 1.258 nm inner list: updated every 42 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 0.196 nm, rlist 1.396 nm inner list: updated every 42 steps, buffer 0.085 nm, rlist 1.285 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 6068 ++++ 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: 19903 Atoms Atom distribution over 64 domains: av 310 stddev 53 min 107 max 369 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: MEMB 1: SOLV Started mdrun on rank 0 Thu Mar 9 09:41:28 2023 Step Time 0 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69578e+03 2.51766e+04 1.66874e+04 1.67094e+02 2.56547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48560e+04 -1.98141e+03 -1.40443e+05 9.32389e+02 1.25876e-03 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 4.75816e+01 -1.27008e+05 5.86957e+04 -6.83124e+04 -6.83124e+04 Temperature Pressure (bar) Constr. rmsd 3.23473e+02 -6.52863e+02 1.45600e-06 DD step 99 vol min/aver 1.000 load imb.: force 25.2% pme mesh/force 3.759 DD step 999 vol min/aver 0.624 load imb.: force 13.9% pme mesh/force 1.114 Step Time 1000 1.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51881e+03 2.53934e+04 1.65971e+04 1.89720e+02 2.51759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48732e+04 -2.44139e+03 -1.39755e+05 1.01613e+03 2.50359e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.04620e+02 -1.26707e+05 5.84806e+04 -6.82268e+04 -6.83257e+04 Temperature Pressure (bar) Constr. rmsd 3.22287e+02 -4.46344e+02 1.43532e-06 DD step 1999 vol min/aver 0.621 load imb.: force 12.2% pme mesh/force 1.105 Step Time 2000 2.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56709e+03 2.48999e+04 1.67572e+04 1.69928e+02 2.55198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.50293e+04 -2.23494e+03 -1.40125e+05 9.48351e+02 2.92838e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.21779e+02 -1.27343e+05 5.90823e+04 -6.82610e+04 -6.83510e+04 Temperature Pressure (bar) Constr. rmsd 3.25603e+02 -5.24696e+02 1.46527e-06 DD step 2999 vol min/aver 0.574 load imb.: force 10.8% pme mesh/force 1.137 Step Time 3000 3.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40244e+03 2.52757e+04 1.67028e+04 1.82380e+02 2.47236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47517e+04 -2.23665e+03 -1.40221e+05 1.01885e+03 3.61059e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.09810e+01 -1.27027e+05 5.87935e+04 -6.82339e+04 -6.83660e+04 Temperature Pressure (bar) Constr. rmsd 3.24012e+02 -4.42846e+02 1.45983e-06 DD step 3999 vol min/aver 0.614 load imb.: force 13.8% pme mesh/force 1.002 Step Time 4000 4.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72608e+03 2.51564e+04 1.67211e+04 1.74638e+02 2.50059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.51407e+04 -1.72324e+03 -1.39873e+05 9.71352e+02 5.66288e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.25225e+01 -1.26338e+05 5.82712e+04 -6.80668e+04 -6.83757e+04 Temperature Pressure (bar) Constr. rmsd 3.21133e+02 -3.49809e+02 1.46561e-06 DD step 4999 vol min/aver 0.355 load imb.: force 14.4% pme mesh/force 1.112 Step Time 5000 5.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46407e+03 2.51689e+04 1.66104e+04 1.90628e+02 2.55017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.51134e+04 -1.88841e+03 -1.40022e+05 1.00657e+03 4.92633e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.09597e+01 -1.26903e+05 5.89435e+04 -6.79596e+04 -6.83883e+04 Temperature Pressure (bar) Constr. rmsd 3.24839e+02 -4.59523e+01 1.43181e-06 step 5900: timed with pme grid 42 42 72, coulomb cutoff 1.200: 153.5 M-cycles DD step 5999 vol min/aver 0.526 load imb.: force 30.8% pme mesh/force 1.564 Step Time 6000 6.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61216e+03 2.52570e+04 1.65113e+04 1.67122e+02 2.47170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.46749e+04 -1.95517e+03 -1.40038e+05 5.90444e+02 4.95742e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.28404e+01 -1.26926e+05 5.89111e+04 -6.80145e+04 -6.84147e+04 Temperature Pressure (bar) Constr. rmsd 3.24660e+02 -1.15908e+03 1.47271e-06 step 6100: timed with pme grid 36 36 64, coulomb cutoff 1.396: 176.5 M-cycles step 6300: timed with pme grid 40 40 64, coulomb cutoff 1.328: 123.2 M-cycles step 6500: timed with pme grid 40 40 72, coulomb cutoff 1.257: 101.1 M-cycles optimal pme grid 40 40 72, coulomb cutoff 1.257 DD step 6999 vol min/aver 0.615 load imb.: force 7.3% pme mesh/force 0.971 Step Time 7000 7.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53473e+03 2.54641e+04 1.66503e+04 1.99190e+02 2.56346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48754e+04 -1.98257e+03 -1.39978e+05 8.09762e+02 5.27996e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.03490e+02 -1.26458e+05 5.85330e+04 -6.79251e+04 -6.84295e+04 Temperature Pressure (bar) Constr. rmsd 3.22576e+02 -6.05482e+02 1.44881e-06 DD step 7999 vol min/aver 0.581 load imb.: force 6.2% pme mesh/force 0.950 Step Time 8000 8.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54108e+03 2.54436e+04 1.67626e+04 1.93113e+02 2.57543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47611e+04 -2.22042e+03 -1.39964e+05 8.59564e+02 7.07312e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.29857e+01 -1.26417e+05 5.84483e+04 -6.79685e+04 -6.84492e+04 Temperature Pressure (bar) Constr. rmsd 3.22109e+02 -6.89822e+02 1.48068e-06 DD step 8999 vol min/aver 0.523 load imb.: force 10.1% pme mesh/force 0.976 Step Time 9000 9.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68556e+03 2.50999e+04 1.65710e+04 1.93803e+02 2.37363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.52677e+04 -2.14447e+03 -1.39161e+05 8.66183e+02 5.82220e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.59038e+01 -1.26639e+05 5.86306e+04 -6.80083e+04 -6.84692e+04 Temperature Pressure (bar) Constr. rmsd 3.23114e+02 -9.34404e+02 1.45269e-06 DD step 9999 vol min/aver 0.550 load imb.: force 10.3% pme mesh/force 1.092 Step Time 10000 10.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64198e+03 2.52234e+04 1.66438e+04 2.04087e+02 2.42664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49936e+04 -2.39562e+03 -1.39603e+05 8.62839e+02 6.22521e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.08204e+02 -1.26819e+05 5.86984e+04 -6.81202e+04 -6.84693e+04 Temperature Pressure (bar) Constr. rmsd 3.23487e+02 -7.48249e+02 1.46163e-06 DD step 10999 vol min/aver 0.547 load imb.: force 10.7% pme mesh/force 1.052 Step Time 11000 11.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59570e+03 2.53426e+04 1.66614e+04 2.12071e+02 2.51511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.50258e+04 -2.02447e+03 -1.40098e+05 8.79018e+02 7.01034e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.09289e+02 -1.26763e+05 5.85793e+04 -6.81833e+04 -6.84796e+04 Temperature Pressure (bar) Constr. rmsd 3.22831e+02 -3.37863e+02 1.45921e-06 DD step 11999 vol min/aver 0.523 load imb.: force 11.2% pme mesh/force 0.980 Step Time 12000 12.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53294e+03 2.52792e+04 1.67927e+04 2.16021e+02 2.47177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.50913e+04 -2.99121e+03 -1.38946e+05 8.44759e+02 5.87025e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.32912e+01 -1.26749e+05 5.85299e+04 -6.82192e+04 -6.84954e+04 Temperature Pressure (bar) Constr. rmsd 3.22559e+02 -1.07913e+03 1.47093e-06 DD step 12999 vol min/aver 0.543 load imb.: force 5.9% pme mesh/force 0.917 Step Time 13000 13.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54463e+03 2.50768e+04 1.66487e+04 2.09297e+02 2.44546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.50304e+04 -2.72253e+03 -1.39498e+05 8.56336e+02 6.42081e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.95670e+01 -1.27316e+05 5.91362e+04 -6.81797e+04 -6.85054e+04 Temperature Pressure (bar) Constr. rmsd 3.25900e+02 -8.85015e+02 1.47568e-06 DD step 13999 vol min/aver 0.569 load imb.: force 6.9% pme mesh/force 0.962 Step Time 14000 14.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57911e+03 2.56244e+04 1.64653e+04 1.67579e+02 2.53711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49364e+04 -2.26537e+03 -1.39573e+05 8.62627e+02 7.07892e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.85820e+01 -1.26380e+05 5.83244e+04 -6.80552e+04 -6.85260e+04 Temperature Pressure (bar) Constr. rmsd 3.21427e+02 -9.41415e+02 1.47551e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14999 vol min/aver 0.605! load imb.: force 7.8% pme mesh/force 0.930 Step Time 15000 15.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55841e+03 2.54215e+04 1.65386e+04 1.69314e+02 2.55080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49525e+04 -2.28642e+03 -1.39434e+05 8.33853e+02 7.91730e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.24698e+01 -1.26429e+05 5.84517e+04 -6.79773e+04 -6.85391e+04 Temperature Pressure (bar) Constr. rmsd 3.22128e+02 -6.21660e+02 1.45111e-06 DD step 15999 vol min/aver 0.629 load imb.: force 8.6% pme mesh/force 0.938 Step Time 16000 16.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50112e+03 2.53706e+04 1.65837e+04 2.36911e+02 2.47545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49932e+04 -1.92021e+03 -1.39982e+05 8.19106e+02 7.95914e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.31862e+01 -1.26736e+05 5.88453e+04 -6.78902e+04 -6.85581e+04 Temperature Pressure (bar) Constr. rmsd 3.24297e+02 -1.02800e+03 1.45838e-06 DD step 16999 vol min/aver 0.717 load imb.: force 6.7% pme mesh/force 0.934 Step Time 17000 17.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56315e+03 2.53548e+04 1.65253e+04 2.00002e+02 2.46096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.50414e+04 -1.69090e+03 -1.39902e+05 8.27589e+02 6.03171e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 7.97023e+01 -1.26563e+05 5.86935e+04 -6.78693e+04 -6.85740e+04 Temperature Pressure (bar) Constr. rmsd 3.23461e+02 -5.35913e+02 1.48571e-06 DD step 17999 vol min/aver 0.712 load imb.: force 7.7% pme mesh/force 0.932 Step Time 18000 18.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66030e+03 2.55575e+04 1.64881e+04 2.13286e+02 2.42050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49398e+04 -1.68955e+03 -1.39759e+05 8.46020e+02 7.01267e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.94882e+01 -1.26033e+05 5.81316e+04 -6.79011e+04 -6.85783e+04 Temperature Pressure (bar) Constr. rmsd 3.20364e+02 -5.87837e+02 1.47897e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18999 vol min/aver 0.680! load imb.: force 7.3% pme mesh/force 0.971 Step Time 19000 19.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43200e+03 2.54358e+04 1.65592e+04 2.26551e+02 2.50301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47037e+04 -2.05983e+03 -1.39939e+05 8.03792e+02 7.69634e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.38320e+01 -1.26581e+05 5.86295e+04 -6.79515e+04 -6.86001e+04 Temperature Pressure (bar) Constr. rmsd 3.23108e+02 -1.49866e+02 1.47939e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 19999 vol min/aver 0.694! load imb.: force 7.4% pme mesh/force 0.962 Step Time 20000 20.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44049e+03 2.54533e+04 1.66427e+04 2.32976e+02 2.43505e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.53820e+04 -1.90266e+03 -1.39554e+05 8.10440e+02 6.89929e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.47005e+01 -1.26660e+05 5.86484e+04 -6.80118e+04 -6.85993e+04 Temperature Pressure (bar) Constr. rmsd 3.23212e+02 -6.21725e+02 1.49132e-06 DD step 20999 vol min/aver 0.696 load imb.: force 8.7% pme mesh/force 0.884 Step Time 21000 21.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42064e+03 2.54106e+04 1.67096e+04 1.96794e+02 2.50502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.51956e+04 -2.23679e+03 -1.39736e+05 8.34484e+02 6.49505e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.88435e+01 -1.26938e+05 5.88043e+04 -6.81335e+04 -6.86210e+04 Temperature Pressure (bar) Constr. rmsd 3.24071e+02 -3.45128e+02 1.46769e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 21999 vol min/aver 0.669! load imb.: force 7.7% pme mesh/force 0.930 Step Time 22000 22.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55559e+03 2.53116e+04 1.66717e+04 1.83618e+02 2.51813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.51701e+04 -1.87885e+03 -1.39685e+05 8.84894e+02 6.07289e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 7.76534e+01 -1.26470e+05 5.83479e+04 -6.81224e+04 -6.86264e+04 Temperature Pressure (bar) Constr. rmsd 3.21556e+02 -6.40419e+02 1.48396e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 22999 vol min/aver 0.655! load imb.: force 16.3% pme mesh/force 0.944 Step Time 23000 23.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40671e+03 2.54252e+04 1.65944e+04 2.05316e+02 2.56203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.52203e+04 -1.46787e+03 -1.40133e+05 8.38136e+02 5.62249e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.01210e+02 -1.26632e+05 5.85927e+04 -6.80390e+04 -6.86400e+04 Temperature Pressure (bar) Constr. rmsd 3.22905e+02 -3.63464e+02 1.46043e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 23999 vol min/aver 0.397! load imb.: force 11.7% pme mesh/force 0.939 Step Time 24000 24.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62718e+03 2.53570e+04 1.67118e+04 2.17064e+02 2.43087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.53243e+04 -1.85020e+03 -1.39432e+05 8.22829e+02 5.72736e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.68629e+01 -1.26286e+05 5.82981e+04 -6.79875e+04 -6.86512e+04 Temperature Pressure (bar) Constr. rmsd 3.21281e+02 -7.07513e+02 1.47610e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 24999 vol min/aver 0.333! load imb.: force 8.0% pme mesh/force 0.920 Step Time 25000 25.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55231e+03 2.50912e+04 1.67650e+04 2.27890e+02 2.51071e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49799e+04 -2.52743e+03 -1.39385e+05 8.11813e+02 6.06597e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.02239e+02 -1.26771e+05 5.87439e+04 -6.80269e+04 -6.86664e+04 Temperature Pressure (bar) Constr. rmsd 3.23738e+02 -5.79200e+02 1.49049e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 25999 vol min/aver 0.438! load imb.: force 13.4% pme mesh/force 1.190 Step Time 26000 26.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62964e+03 2.48803e+04 1.64691e+04 1.83964e+02 2.46608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.51848e+04 -2.50202e+03 -1.38968e+05 8.61111e+02 6.00439e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.01385e+02 -1.27003e+05 5.89694e+04 -6.80338e+04 -6.86920e+04 Temperature Pressure (bar) Constr. rmsd 3.24981e+02 -9.31595e+02 1.47623e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26999 vol min/aver 0.646! load imb.: force 12.9% pme mesh/force 1.088 Step Time 27000 27.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43331e+03 2.52016e+04 1.66741e+04 1.72323e+02 2.58473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.52065e+04 -1.79398e+03 -1.39985e+05 7.82310e+02 8.01803e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.75452e+01 -1.26970e+05 5.88965e+04 -6.80732e+04 -6.86874e+04 Temperature Pressure (bar) Constr. rmsd 3.24579e+02 -1.72457e+02 1.45532e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27999 vol min/aver 0.673! load imb.: force 7.4% pme mesh/force 0.928 Step Time 28000 28.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50567e+03 2.49435e+04 1.65622e+04 2.03810e+02 2.51475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.52364e+04 -2.51630e+03 -1.38848e+05 8.29285e+02 8.27966e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.03562e+02 -1.26855e+05 5.86808e+04 -6.81741e+04 -6.87078e+04 Temperature Pressure (bar) Constr. rmsd 3.23391e+02 -5.57142e+02 1.49321e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 28999 vol min/aver 0.610! load imb.: force 18.3% pme mesh/force 0.925 Step Time 29000 29.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41352e+03 2.55754e+04 1.64669e+04 1.86708e+02 2.54124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.50179e+04 -2.04072e+03 -1.39561e+05 8.36386e+02 8.14438e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.84162e+01 -1.26429e+05 5.83650e+04 -6.80643e+04 -6.87107e+04 Temperature Pressure (bar) Constr. rmsd 3.21650e+02 -5.42005e+02 1.45604e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 29999 vol min/aver 0.617! load imb.: force 9.6% pme mesh/force 1.077 Step Time 30000 30.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54654e+03 2.53521e+04 1.67166e+04 2.32113e+02 2.48355e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.51746e+04 -2.53568e+03 -1.39060e+05 8.17040e+02 7.49235e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.12355e+01 -1.26456e+05 5.84213e+04 -6.80348e+04 -6.87110e+04 Temperature Pressure (bar) Constr. rmsd 3.21960e+02 -1.00023e+03 1.44668e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 30999 vol min/aver 0.644! load imb.: force 6.4% pme mesh/force 1.079 Step Time 31000 31.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55705e+03 2.53218e+04 1.66438e+04 2.20253e+02 2.51745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47637e+04 -2.62002e+03 -1.39505e+05 8.36056e+02 5.62994e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.19210e+01 -1.26654e+05 5.88019e+04 -6.78523e+04 -6.87278e+04 Temperature Pressure (bar) Constr. rmsd 3.24058e+02 -9.11849e+02 1.44827e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 31999 vol min/aver 0.678! load imb.: force 9.0% pme mesh/force 1.032 Step Time 32000 32.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74769e+03 2.52895e+04 1.65317e+04 1.88124e+02 2.46685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.50238e+04 -1.93351e+03 -1.40227e+05 8.46491e+02 7.14597e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.40677e+01 -1.26959e+05 5.90221e+04 -6.79366e+04 -6.87419e+04 Temperature Pressure (bar) Constr. rmsd 3.25271e+02 -3.73360e+02 1.46270e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 32999 vol min/aver 0.636! load imb.: force 7.0% pme mesh/force 0.914 Step Time 33000 33.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38848e+03 2.52032e+04 1.65905e+04 1.79253e+02 2.47212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.46067e+04 -2.96591e+03 -1.39464e+05 7.94790e+02 7.30782e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.43900e+01 -1.27241e+05 5.90429e+04 -6.81981e+04 -6.87730e+04 Temperature Pressure (bar) Constr. rmsd 3.25386e+02 -8.91115e+02 1.48558e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33999 vol min/aver 0.621! load imb.: force 8.7% pme mesh/force 0.887 Step Time 34000 34.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63298e+03 2.50247e+04 1.65385e+04 1.66866e+02 2.57913e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.46740e+04 -2.05710e+03 -1.40413e+05 8.22485e+02 6.98398e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.00057e+02 -1.27209e+05 5.90753e+04 -6.81338e+04 -6.87750e+04 Temperature Pressure (bar) Constr. rmsd 3.25565e+02 -9.65959e+02 1.48407e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 34999 vol min/aver 0.608! load imb.: force 8.8% pme mesh/force 0.910 Step Time 35000 35.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33965e+03 2.57026e+04 1.63447e+04 1.67016e+02 2.55181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48034e+04 -2.28207e+03 -1.39503e+05 8.74742e+02 6.18885e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.06367e+02 -1.26439e+05 5.82984e+04 -6.81409e+04 -6.87822e+04 Temperature Pressure (bar) Constr. rmsd 3.21283e+02 -7.27293e+02 1.48688e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 35999 vol min/aver 0.627! load imb.: force 6.8% pme mesh/force 0.908 Step Time 36000 36.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59853e+03 2.51833e+04 1.66814e+04 1.74953e+02 2.49302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48887e+04 -2.22076e+03 -1.40049e+05 8.34016e+02 6.63471e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.59986e+01 -1.27041e+05 5.88610e+04 -6.81798e+04 -6.88050e+04 Temperature Pressure (bar) Constr. rmsd 3.24384e+02 -1.16219e+03 1.46000e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36999 vol min/aver 0.636! load imb.: force 7.1% pme mesh/force 0.894 Step Time 37000 37.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39047e+03 2.54143e+04 1.65223e+04 2.05653e+02 2.54745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.52113e+04 -2.28233e+03 -1.39208e+05 8.61705e+02 6.87062e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.04589e+02 -1.26587e+05 5.84431e+04 -6.81434e+04 -6.88165e+04 Temperature Pressure (bar) Constr. rmsd 3.22081e+02 -4.49882e+02 1.44858e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 37999 vol min/aver 0.605! load imb.: force 6.2% pme mesh/force 1.084 Step Time 38000 38.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52974e+03 2.51118e+04 1.67649e+04 1.98031e+02 2.52926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.50646e+04 -2.42056e+03 -1.39649e+05 8.01429e+02 9.61978e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.11814e+02 -1.26991e+05 5.90304e+04 -6.79605e+04 -6.88356e+04 Temperature Pressure (bar) Constr. rmsd 3.25318e+02 -6.14223e+02 1.47265e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 38999 vol min/aver 0.671! load imb.: force 7.7% pme mesh/force 1.085 Step Time 39000 39.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37412e+03 2.55114e+04 1.66145e+04 1.72851e+02 2.53915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.52835e+04 -1.92679e+03 -1.39431e+05 8.33915e+02 8.71258e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.15976e+02 -1.26392e+05 5.85488e+04 -6.78435e+04 -6.88488e+04 Temperature Pressure (bar) Constr. rmsd 3.22663e+02 -6.32121e+02 1.43139e-06 DD step 39999 vol min/aver 0.633 load imb.: force 7.3% pme mesh/force 1.092 Step Time 40000 40.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46773e+03 2.56597e+04 1.67039e+04 1.78970e+02 2.49425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.50539e+04 -2.10129e+03 -1.39703e+05 8.08097e+02 7.95264e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.55120e+01 -1.26380e+05 5.85614e+04 -6.78190e+04 -6.88632e+04 Temperature Pressure (bar) Constr. rmsd 3.22733e+02 -1.01506e+03 1.48749e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 40999 vol min/aver 0.573! load imb.: force 7.9% pme mesh/force 1.072 Step Time 41000 41.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64985e+03 2.57687e+04 1.68108e+04 1.65381e+02 2.56203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.51868e+04 -2.35160e+03 -1.39738e+05 8.30039e+02 5.42406e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.82353e+01 -1.26337e+05 5.84717e+04 -6.78656e+04 -6.88744e+04 Temperature Pressure (bar) Constr. rmsd 3.22239e+02 -6.84232e+02 1.43674e-06 DD step 41999 vol min/aver 0.596 load imb.: force 7.1% pme mesh/force 1.076 Step Time 42000 42.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51535e+03 2.55248e+04 1.65930e+04 1.76988e+02 2.56074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49448e+04 -2.49214e+03 -1.39211e+05 8.47889e+02 6.44284e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.70866e+01 -1.26278e+05 5.83008e+04 -6.79770e+04 -6.88894e+04 Temperature Pressure (bar) Constr. rmsd 3.21296e+02 -7.47486e+02 1.46981e-06 DD step 42999 vol min/aver 0.642 load imb.: force 5.6% pme mesh/force 1.064 Step Time 43000 43.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43068e+03 2.52718e+04 1.66176e+04 2.05464e+02 2.44737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49553e+04 -2.03178e+03 -1.39321e+05 8.49233e+02 6.97963e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.67610e+01 -1.26330e+05 5.83735e+04 -6.79561e+04 -6.89167e+04 Temperature Pressure (bar) Constr. rmsd 3.21697e+02 -7.09088e+02 1.47708e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 43999 vol min/aver 0.666! load imb.: force 8.1% pme mesh/force 1.096 Step Time 44000 44.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57446e+03 2.51717e+04 1.68839e+04 1.67835e+02 2.52276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.51327e+04 -1.84386e+03 -1.39587e+05 8.07669e+02 6.70628e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 7.85556e+01 -1.26290e+05 5.83297e+04 -6.79602e+04 -6.89299e+04 Temperature Pressure (bar) Constr. rmsd 3.21456e+02 -5.49845e+02 1.44372e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 44999 vol min/aver 0.575! load imb.: force 13.0% pme mesh/force 0.880 Step Time 45000 45.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42706e+03 2.49498e+04 1.66681e+04 1.66717e+02 2.43415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49063e+04 -1.79082e+03 -1.39392e+05 8.23133e+02 7.53993e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 7.29952e+01 -1.26472e+05 5.87618e+04 -6.77098e+04 -6.89521e+04 Temperature Pressure (bar) Constr. rmsd 3.23837e+02 -1.02267e+03 1.47019e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45999 vol min/aver 0.579! load imb.: force 10.1% pme mesh/force 0.895 Step Time 46000 46.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49171e+03 2.52581e+04 1.67098e+04 1.80936e+02 2.51612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49246e+04 -1.96379e+03 -1.39531e+05 8.22693e+02 7.49434e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.03870e+01 -1.26285e+05 5.86238e+04 -6.76611e+04 -6.89545e+04 Temperature Pressure (bar) Constr. rmsd 3.23077e+02 -9.26805e+02 1.46901e-06 DD step 46999 vol min/aver 0.649 load imb.: force 7.6% pme mesh/force 0.907 Step Time 47000 47.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58958e+03 2.55933e+04 1.66812e+04 1.64226e+02 2.53110e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48663e+04 -2.12897e+03 -1.39883e+05 8.71284e+02 8.60763e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.11845e+01 -1.26271e+05 5.85836e+04 -6.76872e+04 -6.89589e+04 Temperature Pressure (bar) Constr. rmsd 3.22855e+02 -3.46604e+02 1.46822e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 47999 vol min/aver 0.676! load imb.: force 8.4% pme mesh/force 0.919 Step Time 48000 48.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61162e+03 2.55405e+04 1.65112e+04 2.09091e+02 2.43605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.50697e+04 -2.48572e+03 -1.39027e+05 8.40297e+02 1.01413e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.65327e+01 -1.26245e+05 5.86252e+04 -6.76202e+04 -6.89755e+04 Temperature Pressure (bar) Constr. rmsd 3.23084e+02 -6.21579e+02 1.46662e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 48999 vol min/aver 0.585! load imb.: force 6.1% pme mesh/force 0.910 Step Time 49000 49.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71396e+03 2.57548e+04 1.65607e+04 1.89228e+02 2.44238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49889e+04 -2.31961e+03 -1.39666e+05 9.04378e+02 1.05376e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.07892e+02 -1.26196e+05 5.83956e+04 -6.78006e+04 -6.89888e+04 Temperature Pressure (bar) Constr. rmsd 3.21819e+02 -9.65119e+02 1.48440e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 49999 vol min/aver 0.613! load imb.: force 9.0% pme mesh/force 1.011 Step Time 50000 50.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58580e+03 2.52411e+04 1.67216e+04 1.70765e+02 2.56588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44785e+04 -2.28833e+03 -1.40671e+05 8.54575e+02 7.85013e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.29344e+02 -1.27090e+05 5.91376e+04 -6.79522e+04 -6.90114e+04 Temperature Pressure (bar) Constr. rmsd 3.25908e+02 -7.82500e+02 1.47938e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 50999 vol min/aver 0.572! load imb.: force 11.7% pme mesh/force 1.078 Step Time 51000 51.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52151e+03 2.53906e+04 1.64865e+04 1.54096e+02 2.48759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44806e+04 -2.08068e+03 -1.40129e+05 8.51365e+02 8.76359e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.76826e+01 -1.26623e+05 5.86189e+04 -6.80040e+04 -6.90328e+04 Temperature Pressure (bar) Constr. rmsd 3.23050e+02 -4.47608e+02 1.46474e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 51999 vol min/aver 0.621! load imb.: force 8.9% pme mesh/force 1.134 Step Time 52000 52.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48367e+03 2.55482e+04 1.66708e+04 1.94579e+02 2.52658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45889e+04 -2.17736e+03 -1.39974e+05 8.71670e+02 7.56759e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.03491e+01 -1.26279e+05 5.83211e+04 -6.79578e+04 -6.90304e+04 Temperature Pressure (bar) Constr. rmsd 3.21408e+02 -4.25025e+02 1.46723e-06 DD step 52999 vol min/aver 0.595 load imb.: force 5.4% pme mesh/force 1.072 Step Time 53000 53.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45963e+03 2.56063e+04 1.65642e+04 1.77429e+02 2.43090e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.43704e+04 -2.12444e+03 -1.40915e+05 8.29262e+02 5.93455e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.38045e+01 -1.27189e+05 5.90609e+04 -6.81277e+04 -6.90576e+04 Temperature Pressure (bar) Constr. rmsd 3.25486e+02 -8.83045e+02 1.48761e-06 DD step 53999 vol min/aver 0.569 load imb.: force 7.1% pme mesh/force 1.093 Step Time 54000 54.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64710e+03 2.53272e+04 1.65389e+04 1.88834e+02 2.49119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45407e+04 -2.02887e+03 -1.40685e+05 8.20841e+02 6.41459e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.50798e+01 -1.27091e+05 5.88700e+04 -6.82212e+04 -6.90706e+04 Temperature Pressure (bar) Constr. rmsd 3.24434e+02 -2.73193e+02 1.46848e-06 DD step 54999 vol min/aver 0.596 load imb.: force 7.9% pme mesh/force 1.037 Step Time 55000 55.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54918e+03 2.52985e+04 1.66967e+04 1.58599e+02 2.43554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47321e+04 -2.50338e+03 -1.40331e+05 8.08285e+02 6.85482e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 7.62054e+01 -1.27475e+05 5.92208e+04 -6.82541e+04 -6.90830e+04 Temperature Pressure (bar) Constr. rmsd 3.26367e+02 -5.86787e+02 1.48672e-06 DD step 55999 vol min/aver 0.588 load imb.: force 6.4% pme mesh/force 0.908 Step Time 56000 56.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60328e+03 2.54965e+04 1.65368e+04 1.94459e+02 2.37821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47784e+04 -1.93591e+03 -1.40718e+05 8.50263e+02 7.31236e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.40647e+01 -1.27206e+05 5.88874e+04 -6.83184e+04 -6.90918e+04 Temperature Pressure (bar) Constr. rmsd 3.24529e+02 -8.46377e+02 1.50428e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 56999 vol min/aver 0.634! load imb.: force 10.8% pme mesh/force 0.925 Step Time 57000 57.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59455e+03 2.54856e+04 1.66775e+04 1.78385e+02 2.53797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.46768e+04 -1.84875e+03 -1.40261e+05 7.91484e+02 6.42650e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 7.39617e+01 -1.26383e+05 5.81609e+04 -6.82218e+04 -6.91070e+04 Temperature Pressure (bar) Constr. rmsd 3.20525e+02 -2.84043e+02 1.46706e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 57999 vol min/aver 0.592! load imb.: force 8.2% pme mesh/force 0.923 Step Time 58000 58.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29294e+03 2.57499e+04 1.66826e+04 1.93569e+02 2.50993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.46508e+04 -2.44550e+03 -1.40091e+05 8.35496e+02 6.46421e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.98869e+01 -1.26768e+05 5.84969e+04 -6.82713e+04 -6.91254e+04 Temperature Pressure (bar) Constr. rmsd 3.22377e+02 -6.37078e+02 1.43590e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 58999 vol min/aver 0.666! load imb.: force 6.6% pme mesh/force 0.924 Step Time 59000 59.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46315e+03 2.58010e+04 1.64756e+04 2.00904e+02 2.39921e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.46668e+04 -1.38058e+03 -1.41306e+05 8.33460e+02 5.64031e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.79772e+01 -1.27036e+05 5.87797e+04 -6.82563e+04 -6.91318e+04 Temperature Pressure (bar) Constr. rmsd 3.23936e+02 -6.16326e+02 1.49165e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 59999 vol min/aver 0.663! load imb.: force 5.4% pme mesh/force 0.927 Step Time 60000 60.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62020e+03 2.55282e+04 1.65946e+04 2.02510e+02 2.43038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45337e+04 -2.16796e+03 -1.40346e+05 8.37554e+02 5.55605e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.14130e+02 -1.26665e+05 5.83718e+04 -6.82928e+04 -6.91406e+04 Temperature Pressure (bar) Constr. rmsd 3.21688e+02 -9.63442e+02 1.49894e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 60999 vol min/aver 0.694! load imb.: force 6.4% pme mesh/force 0.904 Step Time 61000 61.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38464e+03 2.52829e+04 1.67109e+04 2.14875e+02 2.54264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.46321e+04 -2.15744e+03 -1.40329e+05 8.71405e+02 5.56089e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.15226e+02 -1.26941e+05 5.87764e+04 -6.81641e+04 -6.91509e+04 Temperature Pressure (bar) Constr. rmsd 3.23918e+02 -2.36982e+01 1.46903e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 61999 vol min/aver 0.669! load imb.: force 9.0% pme mesh/force 0.924 Step Time 62000 62.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66861e+03 2.55711e+04 1.63870e+04 2.20188e+02 2.55496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45994e+04 -1.93015e+03 -1.40853e+05 8.71599e+02 7.40550e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.01132e+02 -1.26933e+05 5.87971e+04 -6.81364e+04 -6.91472e+04 Temperature Pressure (bar) Constr. rmsd 3.24032e+02 -6.83397e+02 1.50331e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 62999 vol min/aver 0.621! load imb.: force 12.9% pme mesh/force 0.915 Step Time 63000 63.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47174e+03 2.53740e+04 1.64879e+04 2.00229e+02 2.56583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.42523e+04 -2.45953e+03 -1.40289e+05 8.21399e+02 8.03657e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.02705e+02 -1.26897e+05 5.85584e+04 -6.83381e+04 -6.91713e+04 Temperature Pressure (bar) Constr. rmsd 3.22716e+02 -3.55307e+02 1.46770e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 63999 vol min/aver 0.414! load imb.: force 9.7% pme mesh/force 0.915 Step Time 64000 64.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43785e+03 2.56983e+04 1.66179e+04 2.02807e+02 2.57871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45955e+04 -2.20854e+03 -1.41002e+05 8.25288e+02 7.99139e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 6.84700e+01 -1.27297e+05 5.88604e+04 -6.84364e+04 -6.91816e+04 Temperature Pressure (bar) Constr. rmsd 3.24380e+02 -2.18737e+02 1.48164e-06 DD step 64999 vol min/aver 0.693 load imb.: force 8.0% pme mesh/force 0.906 Step Time 65000 65.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36305e+03 2.52287e+04 1.63073e+04 2.07594e+02 2.57659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44461e+04 -2.24394e+03 -1.40179e+05 8.11998e+02 7.35363e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.02752e+02 -1.27197e+05 5.88297e+04 -6.83678e+04 -6.92055e+04 Temperature Pressure (bar) Constr. rmsd 3.24211e+02 -3.34233e+02 1.49781e-06 DD step 65999 vol min/aver 0.376 load imb.: force 16.7% pme mesh/force 0.832 Step Time 66000 66.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44482e+03 2.53969e+04 1.64998e+04 1.61881e+02 2.49940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45227e+04 -2.40242e+03 -1.40388e+05 8.56182e+02 5.99016e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.43340e+01 -1.27300e+05 5.89907e+04 -6.83096e+04 -6.92185e+04 Temperature Pressure (bar) Constr. rmsd 3.25098e+02 -6.00326e+02 1.46769e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 66999 vol min/aver 0.365! load imb.: force 9.8% pme mesh/force 0.878 Step Time 67000 67.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63054e+03 2.53675e+04 1.62323e+04 2.21830e+02 2.61425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44029e+04 -2.40142e+03 -1.40802e+05 8.30352e+02 8.39807e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.08242e+02 -1.27518e+05 5.91323e+04 -6.83853e+04 -6.92312e+04 Temperature Pressure (bar) Constr. rmsd 3.25879e+02 -5.59350e+02 1.43683e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 67999 vol min/aver 0.605! load imb.: force 7.4% pme mesh/force 0.901 Step Time 68000 68.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47414e+03 2.50303e+04 1.64381e+04 2.18209e+02 2.60953e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.42468e+04 -2.61590e+03 -1.40180e+05 8.37278e+02 8.99935e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.01703e+02 -1.27243e+05 5.88597e+04 -6.83835e+04 -6.92505e+04 Temperature Pressure (bar) Constr. rmsd 3.24377e+02 -6.63843e+02 1.44841e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 68999 vol min/aver 0.636! load imb.: force 8.9% pme mesh/force 0.892 Step Time 69000 69.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52021e+03 2.56267e+04 1.64334e+04 2.08255e+02 2.56531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48624e+04 -1.48495e+03 -1.40454e+05 8.24631e+02 9.18026e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.49235e+01 -1.26446e+05 5.80385e+04 -6.84073e+04 -6.92590e+04 Temperature Pressure (bar) Constr. rmsd 3.19851e+02 -3.82125e+02 1.48685e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 69999 vol min/aver 0.606! load imb.: force 9.1% pme mesh/force 0.905 Step Time 70000 70.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64861e+03 2.52766e+04 1.65182e+04 2.28858e+02 2.49669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.46080e+04 -2.68407e+03 -1.39626e+05 7.89423e+02 8.65745e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.31438e+01 -1.26790e+05 5.84215e+04 -6.83690e+04 -6.92728e+04 Temperature Pressure (bar) Constr. rmsd 3.21962e+02 -1.17452e+03 1.48654e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 70999 vol min/aver 0.682! load imb.: force 8.0% pme mesh/force 0.889 Step Time 71000 71.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50506e+03 2.52416e+04 1.65573e+04 1.67277e+02 2.51024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44497e+04 -2.06214e+03 -1.40774e+05 8.15579e+02 9.82714e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 6.84954e+01 -1.27322e+05 5.90701e+04 -6.82519e+04 -6.92912e+04 Temperature Pressure (bar) Constr. rmsd 3.25536e+02 -5.41180e+02 1.45829e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 71999 vol min/aver 0.629! load imb.: force 6.5% pme mesh/force 0.891 Step Time 72000 72.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64656e+03 2.56197e+04 1.66673e+04 2.01481e+02 2.53438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44918e+04 -1.81794e+03 -1.40751e+05 8.46704e+02 7.40635e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.28153e+01 -1.26378e+05 5.80447e+04 -6.83335e+04 -6.92906e+04 Temperature Pressure (bar) Constr. rmsd 3.19885e+02 -8.45670e+02 1.48876e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 72999 vol min/aver 0.690! load imb.: force 6.8% pme mesh/force 0.883 Step Time 73000 73.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52234e+03 2.50160e+04 1.66126e+04 1.64809e+02 2.55696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.46823e+04 -1.10538e+03 -1.41046e+05 8.57384e+02 7.32494e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.74366e+01 -1.26933e+05 5.86309e+04 -6.83021e+04 -6.93139e+04 Temperature Pressure (bar) Constr. rmsd 3.23116e+02 -7.00127e+01 1.45795e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 73999 vol min/aver 0.669! load imb.: force 7.7% pme mesh/force 0.913 Step Time 74000 74.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42642e+03 2.49141e+04 1.66141e+04 2.06259e+02 2.50251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.46492e+04 -2.53488e+03 -1.39747e+05 7.68667e+02 9.13605e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.21750e+01 -1.27315e+05 5.89802e+04 -6.83349e+04 -6.93271e+04 Temperature Pressure (bar) Constr. rmsd 3.25041e+02 -8.27566e+02 1.47302e-06 DD step 74999 vol min/aver 0.649 load imb.: force 7.8% pme mesh/force 0.910 Step Time 75000 75.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51510e+03 2.51929e+04 1.66425e+04 1.74226e+02 2.49989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49051e+04 -2.39349e+03 -1.39414e+05 8.19214e+02 8.88058e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.03547e+02 -1.26676e+05 5.83661e+04 -6.83102e+04 -6.93386e+04 Temperature Pressure (bar) Constr. rmsd 3.21656e+02 -1.12693e+03 1.47004e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 75999 vol min/aver 0.703! load imb.: force 9.7% pme mesh/force 0.888 Step Time 76000 76.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55316e+03 2.55039e+04 1.67351e+04 1.48250e+02 2.42311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.52184e+04 -1.61886e+03 -1.40452e+05 8.39896e+02 8.22489e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 7.71029e+01 -1.26926e+05 5.85434e+04 -6.83829e+04 -6.93423e+04 Temperature Pressure (bar) Constr. rmsd 3.22633e+02 -7.40352e+02 1.47055e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 76999 vol min/aver 0.710! load imb.: force 14.8% pme mesh/force 0.924 Step Time 77000 77.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51519e+03 2.56150e+04 1.66720e+04 1.91353e+02 2.56926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47654e+04 -2.35272e+03 -1.39782e+05 8.62481e+02 9.26694e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.45620e+01 -1.26297e+05 5.78853e+04 -6.84120e+04 -6.93462e+04 Temperature Pressure (bar) Constr. rmsd 3.19007e+02 -5.78603e+02 1.49065e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 77999 vol min/aver 0.548! load imb.: force 12.1% pme mesh/force 0.881 Step Time 78000 78.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46950e+03 2.54285e+04 1.67902e+04 2.15695e+02 2.41967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48598e+04 -1.87594e+03 -1.40463e+05 8.52040e+02 6.84949e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.10377e+02 -1.26844e+05 5.84440e+04 -6.84003e+04 -6.93686e+04 Temperature Pressure (bar) Constr. rmsd 3.22086e+02 -8.73586e+02 1.44972e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 78999 vol min/aver 0.559! load imb.: force 8.1% pme mesh/force 0.925 Step Time 79000 79.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43512e+03 2.52946e+04 1.67499e+04 1.81799e+02 2.45010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48065e+04 -2.00831e+03 -1.40344e+05 8.04342e+02 8.11746e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.37880e+01 -1.27068e+05 5.86890e+04 -6.83789e+04 -6.93860e+04 Temperature Pressure (bar) Constr. rmsd 3.23436e+02 -7.38966e+02 1.47128e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 79999 vol min/aver 0.537! load imb.: force 9.9% pme mesh/force 0.922 Step Time 80000 80.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52207e+03 2.55946e+04 1.67496e+04 1.81299e+02 2.57747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48454e+04 -2.26455e+03 -1.39938e+05 8.28476e+02 9.06774e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.43354e+01 -1.26420e+05 5.80153e+04 -6.84045e+04 -6.93851e+04 Temperature Pressure (bar) Constr. rmsd 3.19723e+02 -2.16154e+02 1.46361e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 80999 vol min/aver 0.473! load imb.: force 10.3% pme mesh/force 0.893 Step Time 81000 81.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53739e+03 2.49686e+04 1.67667e+04 1.75894e+02 2.52782e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45011e+04 -2.23182e+03 -1.40369e+05 8.47913e+02 1.07020e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.71190e+01 -1.27074e+05 5.87579e+04 -6.83159e+04 -6.94050e+04 Temperature Pressure (bar) Constr. rmsd 3.23815e+02 -3.15165e+02 1.45395e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 81999 vol min/aver 0.654! load imb.: force 8.7% pme mesh/force 0.890 Step Time 82000 82.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54717e+03 2.55929e+04 1.66329e+04 1.77872e+02 2.46039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47915e+04 -3.20438e+03 -1.39141e+05 8.08950e+02 1.13388e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.23236e+01 -1.26720e+05 5.84769e+04 -6.82436e+04 -6.94168e+04 Temperature Pressure (bar) Constr. rmsd 3.22267e+02 -6.54732e+02 1.49190e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 82999 vol min/aver 0.578! load imb.: force 12.7% pme mesh/force 0.880 Step Time 83000 83.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68609e+03 2.56856e+04 1.67717e+04 1.23506e+02 2.48266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47098e+04 -2.66765e+03 -1.39901e+05 8.41082e+02 9.92941e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.10953e+01 -1.26508e+05 5.81380e+04 -6.83697e+04 -6.94187e+04 Temperature Pressure (bar) Constr. rmsd 3.20399e+02 -8.69885e+02 1.46952e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 83999 vol min/aver 0.589! load imb.: force 6.2% pme mesh/force 0.916 Step Time 84000 84.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48108e+03 2.56586e+04 1.67475e+04 2.25498e+02 2.45648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49682e+04 -2.35437e+03 -1.39969e+05 8.14074e+02 1.00729e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.01626e+01 -1.26728e+05 5.83439e+04 -6.83838e+04 -6.94374e+04 Temperature Pressure (bar) Constr. rmsd 3.21534e+02 -4.29055e+02 1.43731e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 84999 vol min/aver 0.608! load imb.: force 7.5% pme mesh/force 0.922 Step Time 85000 85.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45113e+03 2.53414e+04 1.66891e+04 1.96904e+02 2.49150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.50848e+04 -2.46565e+03 -1.40056e+05 8.33822e+02 9.66800e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 7.89140e+01 -1.27427e+05 5.90737e+04 -6.83530e+04 -6.94657e+04 Temperature Pressure (bar) Constr. rmsd 3.25556e+02 -7.72817e+02 1.48126e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 85999 vol min/aver 0.613! load imb.: force 9.5% pme mesh/force 0.899 Step Time 86000 86.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39759e+03 2.52880e+04 1.64623e+04 1.93006e+02 2.54035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45543e+04 -2.06499e+03 -1.40795e+05 8.77929e+02 8.93827e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.46819e+01 -1.27481e+05 5.90084e+04 -6.84725e+04 -6.94801e+04 Temperature Pressure (bar) Constr. rmsd 3.25196e+02 -4.42138e+02 1.47956e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 86999 vol min/aver 0.622! load imb.: force 8.6% pme mesh/force 0.891 Step Time 87000 87.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51572e+03 2.52046e+04 1.66486e+04 1.78994e+02 2.46574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48162e+04 -1.95107e+03 -1.40187e+05 8.47536e+02 9.14536e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.05666e+01 -1.26921e+05 5.84669e+04 -6.84543e+04 -6.94902e+04 Temperature Pressure (bar) Constr. rmsd 3.22212e+02 -6.59379e+02 1.47840e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 87999 vol min/aver 0.662! load imb.: force 9.1% pme mesh/force 0.898 Step Time 88000 88.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45015e+03 2.52796e+04 1.66953e+04 2.32587e+02 2.49457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.43528e+04 -2.16119e+03 -1.40887e+05 8.04784e+02 9.47818e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.43876e+01 -1.27254e+05 5.89353e+04 -6.83191e+04 -6.95133e+04 Temperature Pressure (bar) Constr. rmsd 3.24793e+02 -4.10699e+02 1.46761e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 88999 vol min/aver 0.681! load imb.: force 11.3% pme mesh/force 1.134 Step Time 89000 89.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30752e+03 2.57185e+04 1.65958e+04 1.87963e+02 2.49814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47085e+04 -1.54208e+03 -1.41056e+05 8.44326e+02 8.76426e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.61102e+01 -1.26981e+05 5.86600e+04 -6.83210e+04 -6.95186e+04 Temperature Pressure (bar) Constr. rmsd 3.23276e+02 -7.75285e+02 1.45674e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 89999 vol min/aver 0.617! load imb.: force 8.6% pme mesh/force 1.151 Step Time 90000 90.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61429e+03 2.54916e+04 1.66175e+04 2.21849e+02 2.50888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.46661e+04 -2.08188e+03 -1.40963e+05 8.51777e+02 8.74915e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.89467e+01 -1.27219e+05 5.89469e+04 -6.82722e+04 -6.95355e+04 Temperature Pressure (bar) Constr. rmsd 3.24857e+02 -6.16191e+02 1.46188e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 90999 vol min/aver 0.597! load imb.: force 7.5% pme mesh/force 1.105 Step Time 91000 91.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58910e+03 2.54526e+04 1.64374e+04 1.78628e+02 2.44582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49922e+04 -2.11677e+03 -1.40385e+05 8.53460e+02 9.41332e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.17035e+01 -1.27361e+05 5.89401e+04 -6.84211e+04 -6.95593e+04 Temperature Pressure (bar) Constr. rmsd 3.24820e+02 -3.98120e+02 1.44429e-06 DD step 91999 vol min/aver 0.590 load imb.: force 5.5% pme mesh/force 1.142 Step Time 92000 92.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58400e+03 2.54476e+04 1.65619e+04 1.48866e+02 2.48547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48932e+04 -1.87290e+03 -1.40562e+05 8.20083e+02 9.55136e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 7.95006e+01 -1.27106e+05 5.86446e+04 -6.84610e+04 -6.95636e+04 Temperature Pressure (bar) Constr. rmsd 3.23191e+02 -4.19930e+02 1.46711e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 92999 vol min/aver 0.618! load imb.: force 8.4% pme mesh/force 1.116 Step Time 93000 93.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42150e+03 2.53740e+04 1.66318e+04 1.72587e+02 2.50902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48763e+04 -2.55874e+03 -1.40141e+05 8.68687e+02 8.88536e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.25189e+01 -1.27417e+05 5.89166e+04 -6.85005e+04 -6.95859e+04 Temperature Pressure (bar) Constr. rmsd 3.24690e+02 -3.14500e+02 1.49479e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 93999 vol min/aver 0.554! load imb.: force 7.8% pme mesh/force 1.151 Step Time 94000 94.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69441e+03 2.54875e+04 1.65281e+04 1.84827e+02 2.40467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.50210e+04 -2.45408e+03 -1.40644e+05 8.19435e+02 8.58091e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.01295e+02 -1.27813e+05 5.91890e+04 -6.86236e+04 -6.95878e+04 Temperature Pressure (bar) Constr. rmsd 3.26191e+02 -1.15262e+03 1.49950e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 94999 vol min/aver 0.589! load imb.: force 7.0% pme mesh/force 0.890 Step Time 95000 95.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55060e+03 2.54404e+04 1.68580e+04 1.68250e+02 2.49824e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.50345e+04 -2.27032e+03 -1.40064e+05 8.44752e+02 9.34669e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.07394e+02 -1.26808e+05 5.81477e+04 -6.86604e+04 -6.95993e+04 Temperature Pressure (bar) Constr. rmsd 3.20453e+02 -4.81150e+02 1.46309e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 95999 vol min/aver 0.626! load imb.: force 6.7% pme mesh/force 0.905 Step Time 96000 96.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47405e+03 2.53690e+04 1.67262e+04 2.06386e+02 2.53524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.51390e+04 -2.67750e+03 -1.39829e+05 8.81617e+02 8.97398e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.35600e+01 -1.27270e+05 5.86459e+04 -6.86242e+04 -6.96120e+04 Temperature Pressure (bar) Constr. rmsd 3.23198e+02 -8.08288e+02 1.43214e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 96999 vol min/aver 0.636! load imb.: force 6.8% pme mesh/force 0.909 Step Time 97000 97.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44655e+03 2.54831e+04 1.66828e+04 1.89685e+02 2.51754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48711e+04 -2.22719e+03 -1.40545e+05 8.24463e+02 9.93347e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.61157e+01 -1.27304e+05 5.87370e+04 -6.85672e+04 -6.96302e+04 Temperature Pressure (bar) Constr. rmsd 3.23701e+02 -7.69468e+02 1.47608e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 97999 vol min/aver 0.634! load imb.: force 7.9% pme mesh/force 0.895 Step Time 98000 98.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52606e+03 2.54101e+04 1.66668e+04 2.07821e+02 2.48773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48296e+04 -1.44066e+03 -1.41320e+05 8.27386e+02 9.29820e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.19467e+01 -1.27280e+05 5.86573e+04 -6.86226e+04 -6.96408e+04 Temperature Pressure (bar) Constr. rmsd 3.23261e+02 -4.39306e+02 1.46683e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 98999 vol min/aver 0.479! load imb.: force 22.9% pme mesh/force 0.981 Step Time 99000 99.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54769e+03 2.53940e+04 1.64926e+04 2.18529e+02 2.53805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.46394e+04 -2.06379e+03 -1.40599e+05 8.79807e+02 1.07087e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.20933e+01 -1.27033e+05 5.83536e+04 -6.86790e+04 -6.96537e+04 Temperature Pressure (bar) Constr. rmsd 3.21587e+02 -5.11125e+02 1.46618e-06 DD step 99999 vol min/aver 0.320 load imb.: force 7.5% pme mesh/force 0.906 Step Time 100000 100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77470e+03 2.57263e+04 1.65572e+04 2.16585e+02 2.45518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.50822e+04 -2.56088e+03 -1.40143e+05 8.12004e+02 1.14409e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.13803e+02 -1.27016e+05 5.83242e+04 -6.86916e+04 -6.96632e+04 Temperature Pressure (bar) Constr. rmsd 3.21426e+02 -2.95145e+02 1.47760e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 100999 vol min/aver 0.540! load imb.: force 8.9% pme mesh/force 0.921 Step Time 101000 101.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54380e+03 2.56076e+04 1.62545e+04 1.74072e+02 2.44853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47033e+04 -2.13465e+03 -1.40232e+05 8.87914e+02 1.18634e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.92768e+01 -1.26936e+05 5.82728e+04 -6.86630e+04 -6.96803e+04 Temperature Pressure (bar) Constr. rmsd 3.21142e+02 -5.58748e+02 1.49048e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 101999 vol min/aver 0.701! load imb.: force 6.2% pme mesh/force 0.892 Step Time 102000 102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64794e+03 2.53499e+04 1.66692e+04 1.75437e+02 2.48589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.50055e+04 -2.41699e+03 -1.40036e+05 8.13366e+02 1.12385e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.75564e+01 -1.27107e+05 5.84794e+04 -6.86276e+04 -6.96976e+04 Temperature Pressure (bar) Constr. rmsd 3.22281e+02 -1.16510e+03 1.48091e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 102999 vol min/aver 0.657! load imb.: force 12.7% pme mesh/force 1.038 Step Time 103000 103.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60534e+03 2.50397e+04 1.65073e+04 1.79050e+02 2.48524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47617e+04 -2.36551e+03 -1.40078e+05 8.28906e+02 1.10752e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.42148e+01 -1.27355e+05 5.88474e+04 -6.85076e+04 -6.97078e+04 Temperature Pressure (bar) Constr. rmsd 3.24309e+02 -8.21323e+02 1.48247e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 103999 vol min/aver 0.679! load imb.: force 8.4% pme mesh/force 0.893 Step Time 104000 104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32672e+03 2.54904e+04 1.65073e+04 1.71024e+02 2.57422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47511e+04 -1.80603e+03 -1.40380e+05 8.39451e+02 1.13076e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 6.54833e+01 -1.26849e+05 5.83621e+04 -6.84872e+04 -6.97138e+04 Temperature Pressure (bar) Constr. rmsd 3.21634e+02 -6.24610e+02 1.44537e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 104999 vol min/aver 0.650! load imb.: force 9.6% pme mesh/force 1.072 Step Time 105000 105.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49984e+03 2.52075e+04 1.65839e+04 1.82670e+02 2.46261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49560e+04 -1.92218e+03 -1.40453e+05 8.13733e+02 9.78623e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.58459e+01 -1.27387e+05 5.89601e+04 -6.84270e+04 -6.97391e+04 Temperature Pressure (bar) Constr. rmsd 3.24930e+02 -3.31641e+02 1.47143e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 105999 vol min/aver 0.698! load imb.: force 9.9% pme mesh/force 0.938 Step Time 106000 106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45474e+03 2.52695e+04 1.66678e+04 1.84607e+02 2.45945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47342e+04 -2.46475e+03 -1.39472e+05 8.48197e+02 1.06200e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 7.96207e+01 -1.26601e+05 5.82403e+04 -6.83607e+04 -6.97420e+04 Temperature Pressure (bar) Constr. rmsd 3.20963e+02 -1.12710e+03 1.49148e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 106999 vol min/aver 0.642! load imb.: force 8.6% pme mesh/force 0.901 Step Time 107000 107.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70185e+03 2.52087e+04 1.65471e+04 1.89428e+02 2.42289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47350e+04 -1.78780e+03 -1.40838e+05 8.54459e+02 1.00498e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.93099e+01 -1.27236e+05 5.88218e+04 -6.84147e+04 -6.97494e+04 Temperature Pressure (bar) Constr. rmsd 3.24168e+02 -9.46830e+02 1.43702e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 107999 vol min/aver 0.650! load imb.: force 6.5% pme mesh/force 0.891 Step Time 108000 108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50637e+03 2.52903e+04 1.65022e+04 2.08199e+02 2.53194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47981e+04 -2.14425e+03 -1.39980e+05 9.01978e+02 9.95721e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.73454e+01 -1.26784e+05 5.83581e+04 -6.84264e+04 -6.97634e+04 Temperature Pressure (bar) Constr. rmsd 3.21612e+02 -3.48608e+02 1.47360e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 108999 vol min/aver 0.634! load imb.: force 6.3% pme mesh/force 0.928 Step Time 109000 109.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53754e+03 2.54330e+04 1.66023e+04 2.02043e+02 2.58170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.46060e+04 -2.74796e+03 -1.40087e+05 8.33415e+02 1.06274e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.01409e+02 -1.27043e+05 5.86870e+04 -6.83560e+04 -6.97760e+04 Temperature Pressure (bar) Constr. rmsd 3.23425e+02 -1.45550e+02 1.46586e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 109999 vol min/aver 0.653! load imb.: force 8.5% pme mesh/force 0.883 Step Time 110000 110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62012e+03 2.51877e+04 1.65623e+04 1.89861e+02 2.45532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47533e+04 -2.28495e+03 -1.40176e+05 8.60478e+02 1.08295e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.86136e+01 -1.27132e+05 5.88486e+04 -6.82833e+04 -6.97982e+04 Temperature Pressure (bar) Constr. rmsd 3.24315e+02 -1.21134e+03 1.47479e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 110999 vol min/aver 0.694! load imb.: force 6.3% pme mesh/force 0.916 Step Time 111000 111.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60295e+03 2.53576e+04 1.67827e+04 1.79756e+02 2.41848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.53055e+04 -2.34328e+03 -1.39808e+05 8.78047e+02 1.06087e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.00051e+02 -1.27031e+05 5.87714e+04 -6.82595e+04 -6.98132e+04 Temperature Pressure (bar) Constr. rmsd 3.23890e+02 -6.77349e+02 1.45640e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 111999 vol min/aver 0.652! load imb.: force 8.3% pme mesh/force 0.895 Step Time 112000 112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54191e+03 2.55696e+04 1.65109e+04 2.09824e+02 2.49021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47424e+04 -2.47687e+03 -1.39741e+05 9.27406e+02 9.24321e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 7.39967e+01 -1.26544e+05 5.83933e+04 -6.81503e+04 -6.98187e+04 Temperature Pressure (bar) Constr. rmsd 3.21806e+02 -8.85930e+02 1.48625e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 112999 vol min/aver 0.659! load imb.: force 7.6% pme mesh/force 0.906 Step Time 113000 113.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55099e+03 2.52338e+04 1.65375e+04 1.62663e+02 2.58449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45822e+04 -2.10299e+03 -1.40705e+05 8.00298e+02 1.06204e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.94170e+01 -1.27325e+05 5.90435e+04 -6.82814e+04 -6.98350e+04 Temperature Pressure (bar) Constr. rmsd 3.25390e+02 -4.37326e+02 1.49161e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 113999 vol min/aver 0.610! load imb.: force 15.3% pme mesh/force 0.853 Step Time 114000 114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46813e+03 2.55384e+04 1.64458e+04 2.11003e+02 2.61024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45241e+04 -1.98113e+03 -1.40636e+05 8.67833e+02 1.09924e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.61588e+01 -1.26804e+05 5.85028e+04 -6.83012e+04 -6.98510e+04 Temperature Pressure (bar) Constr. rmsd 3.22410e+02 -3.00949e+02 1.44358e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 114999 vol min/aver 0.520! load imb.: force 10.0% pme mesh/force 0.892 Step Time 115000 115.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58563e+03 2.54596e+04 1.66884e+04 2.06750e+02 2.40690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44908e+04 -3.05846e+03 -1.39587e+05 8.38709e+02 9.74943e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.33220e+02 -1.26720e+05 5.84116e+04 -6.83084e+04 -6.98629e+04 Temperature Pressure (bar) Constr. rmsd 3.21907e+02 -9.04413e+02 1.47717e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 115999 vol min/aver 0.583! load imb.: force 5.8% pme mesh/force 0.904 Step Time 116000 116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54215e+03 2.57190e+04 1.63854e+04 1.42804e+02 2.50100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48550e+04 -2.26480e+03 -1.40095e+05 8.92716e+02 1.00382e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.99907e+01 -1.26831e+05 5.84257e+04 -6.84056e+04 -6.98663e+04 Temperature Pressure (bar) Constr. rmsd 3.21985e+02 -5.57082e+02 1.51018e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 116999 vol min/aver 0.652! load imb.: force 8.7% pme mesh/force 0.915 Step Time 117000 117.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56646e+03 2.52078e+04 1.67022e+04 1.52975e+02 2.56441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44453e+04 -2.42200e+03 -1.40773e+05 8.02009e+02 9.67544e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.81717e+01 -1.27459e+05 5.89942e+04 -6.84649e+04 -6.98800e+04 Temperature Pressure (bar) Constr. rmsd 3.25118e+02 -6.46024e+02 1.44020e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 117999 vol min/aver 0.642! load imb.: force 7.1% pme mesh/force 0.895 Step Time 118000 118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48251e+03 2.50603e+04 1.64960e+04 1.77453e+02 2.56740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.46553e+04 -2.21395e+03 -1.40714e+05 8.68865e+02 1.10863e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 5.60497e+01 -1.27764e+05 5.92205e+04 -6.85434e+04 -6.98979e+04 Temperature Pressure (bar) Constr. rmsd 3.26365e+02 -5.24566e+02 1.48251e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 118999 vol min/aver 0.655! load imb.: force 12.1% pme mesh/force 0.912 Step Time 119000 119.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66874e+03 2.52859e+04 1.66116e+04 2.27695e+02 2.47633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45543e+04 -2.97728e+03 -1.39857e+05 7.85110e+02 1.23775e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.22153e+01 -1.27117e+05 5.86374e+04 -6.84797e+04 -6.99160e+04 Temperature Pressure (bar) Constr. rmsd 3.23152e+02 -6.99340e+02 1.45787e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 119999 vol min/aver 0.688! load imb.: force 7.4% pme mesh/force 0.894 Step Time 120000 120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35068e+03 2.52899e+04 1.66072e+04 1.96078e+02 2.53909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45967e+04 -1.88717e+03 -1.40314e+05 8.68314e+02 9.30648e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.34689e+01 -1.26760e+05 5.84024e+04 -6.83581e+04 -6.99263e+04 Temperature Pressure (bar) Constr. rmsd 3.21856e+02 -1.88122e+02 1.46521e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 120999 vol min/aver 0.618! load imb.: force 7.9% pme mesh/force 0.894 Step Time 121000 121.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45762e+03 2.55988e+04 1.64818e+04 1.81855e+02 2.54345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47566e+04 -2.22271e+03 -1.40200e+05 8.06483e+02 8.63075e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.59843e+01 -1.26927e+05 5.86190e+04 -6.83083e+04 -6.99370e+04 Temperature Pressure (bar) Constr. rmsd 3.23050e+02 -4.78314e+02 1.48421e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 121999 vol min/aver 0.629! load imb.: force 9.2% pme mesh/force 0.903 Step Time 122000 122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42703e+03 2.51151e+04 1.66754e+04 1.86735e+02 2.56389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.49259e+04 -2.20566e+03 -1.39762e+05 8.84696e+02 1.07489e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 7.68036e+01 -1.26856e+05 5.85279e+04 -6.83286e+04 -6.99583e+04 Temperature Pressure (bar) Constr. rmsd 3.22548e+02 -5.55654e+02 1.48543e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 122999 vol min/aver 0.608! load imb.: force 8.4% pme mesh/force 0.885 Step Time 123000 123.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64314e+03 2.50526e+04 1.66875e+04 1.80605e+02 2.51196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.47485e+04 -2.33790e+03 -1.39918e+05 8.56309e+02 9.04263e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.07207e+02 -1.26875e+05 5.86068e+04 -6.82681e+04 -6.99617e+04 Temperature Pressure (bar) Constr. rmsd 3.22983e+02 -2.27736e+02 1.46581e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 123999 vol min/aver 0.595! load imb.: force 8.3% pme mesh/force 1.089 Step Time 124000 124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52255e+03 2.52146e+04 1.65815e+04 2.28938e+02 2.76207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44550e+04 -1.82178e+03 -1.40863e+05 7.81750e+02 1.03611e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 8.93868e+01 -1.26856e+05 5.85704e+04 -6.82851e+04 -6.99623e+04 Temperature Pressure (bar) Constr. rmsd 3.22782e+02 -1.79104e+02 1.46927e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 124999 vol min/aver 0.681! load imb.: force 8.4% pme mesh/force 0.887 Step Time 125000 125.00000 Writing checkpoint, step 125000 at Thu Mar 9 09:42:49 2023 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48804e+03 2.54842e+04 1.66608e+04 2.49049e+02 2.52949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.51446e+04 -2.33602e+03 -1.40202e+05 8.20213e+02 9.86707e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 7.27629e+01 -1.27279e+05 5.88487e+04 -6.84304e+04 -6.99904e+04 Temperature Pressure (bar) Constr. rmsd 3.24316e+02 -6.64050e+02 1.48865e-06 Energy conservation over simulation part #1 of length 125 ns, time 0 to 125 ns Conserved energy drift: -6.74e-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 4.52703e+03 2.53712e+04 1.66096e+04 1.89933e+02 2.49676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.48302e+04 -2.21443e+03 -1.40031e+05 8.46195e+02 8.02596e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 9.17805e+01 -1.26863e+05 5.86401e+04 -6.82229e+04 -6.91662e+04 Temperature Pressure (bar) Constr. rmsd 3.23166e+02 -6.07728e+02 0.00000e+00 Total Virial (kJ/mol) 2.30625e+04 -8.67645e+01 -3.76624e+01 -8.68945e+01 2.29884e+04 5.71736e+01 -3.80819e+01 5.73566e+01 2.43814e+04 Pressure (bar) -5.88405e+02 1.21904e+01 2.35945e+00 1.22105e+01 -5.76076e+02 -1.88491e+00 2.42430e+00 -1.91320e+00 -6.58703e+02 T-MEMB T-SOLV 3.23250e+02 3.23067e+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 42 42 72 0.120 nm 0.384 nm final 1.257 nm 1.258 nm 40 40 72 0.126 nm 0.402 nm cost-ratio 1.15 0.91 (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 13682.625294 123143.628 0.1 NxN Ewald Elec. + LJ [F] 2167475.574528 169063094.813 92.5 NxN Ewald Elec. + LJ [V&F] 21911.396448 2826570.142 1.5 NxN Ewald Elec. [F] 52400.633472 3196438.642 1.7 NxN Ewald Elec. [V&F] 529.688704 44493.851 0.0 1,4 nonbonded interactions 3293.026344 296372.371 0.2 Calc Weights 7463.684709 268692.650 0.1 Spread Q Bspline 159225.273792 318450.548 0.2 Gather F Bspline 159225.273792 955351.643 0.5 3D-FFT 486468.635694 3891749.086 2.1 Solve PME 803.633600 51432.550 0.0 Reset In Box 24.878750 74.636 0.0 CG-CoM 24.898653 74.696 0.0 Bonds 471.753774 27833.473 0.0 Propers 4033.032264 923564.388 0.5 Impropers 18.500148 3848.031 0.0 Dihedral Restr. 18.500148 3700.030 0.0 Pos. Restr. 9.250074 462.504 0.0 Virial 28.501533 513.028 0.0 Stop-CM 24.898653 248.987 0.0 Calc-Ekin 497.614806 13435.600 0.0 Lincs 758.506068 45510.364 0.0 Lincs-Mat 5217.041736 20868.167 0.0 Constraint-V 2765.397123 24888.574 0.0 Constraint-Vir 20.084805 482.035 0.0 Settle 416.128329 153967.482 0.1 Urey-Bradley 2368.018944 433347.467 0.2 ----------------------------------------------------------------------------- Total 182688609.383 100.0 ----------------------------------------------------------------------------- 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 90255.2 Dynamic load balancing report: DLB was permanently on during the run per user request. Average load imbalance: 9.2%. The balanceable part of the MD step is 78%, load imbalance is computed from this. Part of the total run time spent waiting due to load imbalance: 7.2%. Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % Average PME mesh/force load: 0.970 Part of the total run time spent waiting due to PP/PME imbalance: 0.5 % NOTE: 7.2 % 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. 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 0.994 133.315 1.0 DD comm. load 64 1 1250 0.014 1.919 0.0 DD comm. bounds 64 1 1250 0.136 18.207 0.1 Send X to PME 64 1 125001 0.204 27.409 0.2 Neighbor search 64 1 1251 1.448 194.161 1.4 Comm. coord. 64 1 123750 5.423 727.098 5.3 Force 64 1 125001 54.543 7313.179 53.5 Wait + Comm. F 64 1 125001 8.624 1156.379 8.5 PME mesh * 16 1 125001 63.551 2130.259 15.6 PME wait for PP * 17.209 576.864 4.2 Wait + Recv. PME F 64 1 125001 5.464 732.629 5.4 NB X/F buffer ops. 64 1 372501 1.504 201.675 1.5 Write traj. 64 1 26 0.008 1.136 0.0 Update 64 1 125001 0.324 43.402 0.3 Constraints 64 1 125001 1.259 168.778 1.2 Comm. energies 64 1 12501 1.405 188.362 1.4 Rest 0.197 26.447 0.2 ----------------------------------------------------------------------------- Total 81.548 13667.622 100.0 ----------------------------------------------------------------------------- (*) 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 14.188 475.601 3.5 PME spread 16 1 125001 13.805 462.738 3.4 PME gather 16 1 125001 11.672 391.264 2.9 PME 3D-FFT 16 1 250002 10.381 347.973 2.5 PME 3D-FFT Comm. 16 1 500004 12.090 405.271 3.0 PME solve Elec 16 1 125001 1.299 43.548 0.3 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 6523.674 81.548 7999.8 (ns/day) (hour/ns) Performance: 132.439 0.181 Finished mdrun on rank 0 Thu Mar 9 09:42:49 2023