:-) 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/7829450/step_2 Process ID: 51841 Command line: gmx_mpi mdrun -deffnm equil_2 -v -dlb yes GROMACS version: 2021.5-EasyBuild-4.5.4 Precision: mixed Memory model: 64 bit MPI library: MPI OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: disabled SIMD instructions: AVX_512 FFT library: fftw-3.3.10-sse2-avx-avx2-avx2_128 RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /cluster/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpicc GNU 11.2.0 C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG C++ compiler: /cluster/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpicxx GNU 11.2.0 C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG Running on 4 nodes with total 392 cores, 392 logical cores Cores per node: 80 - 104 Logical cores per node: 80 - 104 Hardware detected on host c2-41 (the node of MPI rank 0): CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) Gold 6138 CPU @ 2.00GHz Family: 6 Model: 85 Stepping: 4 Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Number of AVX-512 FMA units: 2 Hardware topology: Only logical processor count ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 Input Parameters: integrator = md tinit = 0 dt = 0.001 nsteps = 125000 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = 2004594367 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 5000 nstfout = 5000 nstlog = 1000 nstcalcenergy = 100 nstenergy = 1000 nstxout-compressed = 5000 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 20 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.2 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1.2 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Force-switch rvdw-switch = 1 rvdw = 1.2 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 44 fourier-ny = 44 fourier-nz = 72 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = Berendsen nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = true Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = grpopts: nrdf: 22557 21429 ref-t: 323 323 tau-t: 1 1 annealing: No No annealing-npoints: 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 20 to 100, rlist from 1.2 to 1.261 Initializing Domain Decomposition on 80 ranks Dynamic load balancing: on Using update groups, nr 7252, 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: 0.417 nm, LJ-14, atoms 6463 6472 multi-body bonded interactions: 0.417 nm, Proper Dih., atoms 6463 6472 Minimum cell size due to bonded interactions: 0.459 nm Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Guess for relative PME load: 0.20 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 0.573 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 0.862 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 0.41 The maximum allowed distance for atom groups involved in interactions is: non-bonded interactions 1.539 nm two-body bonded interactions (-rdd) 1.539 nm multi-body bonded interactions (-rdd) 0.862 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 1130 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1130 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1130 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 0.061 nm, rlist 1.261 nm inner list: updated every 39 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 0.199 nm, rlist 1.399 nm inner list: updated every 39 steps, buffer 0.079 nm, rlist 1.279 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 5760 ++++ 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: 20156 Atoms Atom distribution over 64 domains: av 314 stddev 73 min 72 max 385 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 09:30:52 2023 Step Time 0 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34276e+03 2.46444e+04 1.52879e+04 2.09271e+02 2.06577e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.72652e+04 -6.37968e+02 -1.51252e+05 1.02757e+03 1.15563e-03 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.11677e+01 -1.41566e+05 5.90603e+04 -8.25060e+04 -8.25060e+04 Temperature Pressure (bar) Constr. rmsd 3.22981e+02 -2.59726e+02 1.49238e-06 DD step 99 vol min/aver 1.000 load imb.: force 25.6% pme mesh/force 2.369 DD load balancing is limited by minimum cell size in dimension Z DD step 999 vol min/aver 0.610! load imb.: force 10.5% pme mesh/force 0.991 Step Time 1000 1.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21404e+03 2.43680e+04 1.53725e+04 2.05208e+02 2.13011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73031e+04 -1.14324e+03 -1.50906e+05 1.04282e+03 2.20164e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.71795e+01 -1.41970e+05 5.94049e+04 -8.25653e+04 -8.25281e+04 Temperature Pressure (bar) Constr. rmsd 3.24866e+02 -2.78828e+02 1.47126e-06 DD step 1999 vol min/aver 0.555 load imb.: force 9.9% pme mesh/force 0.994 Step Time 2000 2.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27131e+03 2.46948e+04 1.53380e+04 2.08659e+02 2.20982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73265e+04 -6.57641e+02 -1.51266e+05 1.04465e+03 3.80749e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.18703e+01 -1.41423e+05 5.88484e+04 -8.25744e+04 -8.25408e+04 Temperature Pressure (bar) Constr. rmsd 3.21822e+02 -1.74230e+02 1.47624e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 2999 vol min/aver 0.636! load imb.: force 8.0% pme mesh/force 1.019 Step Time 3000 3.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21528e+03 2.48274e+04 1.50523e+04 1.77279e+02 2.08678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73635e+04 -7.35474e+02 -1.50724e+05 1.06404e+03 5.71417e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.38763e+01 -1.41309e+05 5.89152e+04 -8.23937e+04 -8.25529e+04 Temperature Pressure (bar) Constr. rmsd 3.22188e+02 -1.99003e+02 1.53420e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 3999 vol min/aver 0.580! load imb.: force 9.1% pme mesh/force 1.031 Step Time 4000 4.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25173e+03 2.45402e+04 1.52293e+04 2.12030e+02 2.05441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75678e+04 -9.90787e+02 -1.50363e+05 1.00798e+03 6.87368e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.82869e+01 -1.41529e+05 5.91141e+04 -8.24147e+04 -8.25778e+04 Temperature Pressure (bar) Constr. rmsd 3.23275e+02 -8.07137e+02 1.50445e-06 DD step 4999 vol min/aver 0.602 load imb.: force 12.1% pme mesh/force 1.020 Step Time 5000 5.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21813e+03 2.52042e+04 1.52877e+04 1.80734e+02 2.16209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75484e+04 -6.73616e+02 -1.51285e+05 1.01100e+03 4.93734e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.08314e+01 -1.41363e+05 5.89595e+04 -8.24031e+04 -8.25861e+04 Temperature Pressure (bar) Constr. rmsd 3.22430e+02 -8.81734e+02 1.48801e-06 DD step 5999 vol min/aver 0.627 load imb.: force 6.0% pme mesh/force 1.006 Step Time 6000 6.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22990e+03 2.47504e+04 1.51722e+04 1.81513e+02 2.04086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77428e+04 -5.67909e+02 -1.50986e+05 1.00529e+03 4.84224e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.04738e+01 -1.41848e+05 5.94169e+04 -8.24308e+04 -8.26090e+04 Temperature Pressure (bar) Constr. rmsd 3.24931e+02 -5.27271e+02 1.47550e-06 DD step 6999 vol min/aver 0.635 load imb.: force 11.4% pme mesh/force 1.041 Step Time 7000 7.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33052e+03 2.50972e+04 1.50952e+04 2.27927e+02 2.13936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75200e+04 -1.35184e+03 -1.50765e+05 1.06858e+03 6.52648e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.67725e+01 -1.41586e+05 5.91823e+04 -8.24035e+04 -8.26107e+04 Temperature Pressure (bar) Constr. rmsd 3.23648e+02 -6.31929e+02 1.49024e-06 DD step 7999 vol min/aver 0.554 load imb.: force 9.0% pme mesh/force 1.052 Step Time 8000 8.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43110e+03 2.47636e+04 1.52458e+04 1.72032e+02 2.17395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73686e+04 -9.91665e+02 -1.50988e+05 1.02872e+03 7.16801e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.20942e+01 -1.41429e+05 5.90999e+04 -8.23290e+04 -8.26191e+04 Temperature Pressure (bar) Constr. rmsd 3.23198e+02 -4.73188e+02 1.46566e-06 DD step 8999 vol min/aver 0.536 load imb.: force 7.7% pme mesh/force 1.040 Step Time 9000 9.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17406e+03 2.47318e+04 1.53153e+04 2.35193e+02 2.10663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.71719e+04 -6.90723e+02 -1.51230e+05 1.00177e+03 7.74814e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.16275e+01 -1.41419e+05 5.90268e+04 -8.23924e+04 -8.26426e+04 Temperature Pressure (bar) Constr. rmsd 3.22798e+02 -4.95059e+02 1.49818e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 9999 vol min/aver 0.505! load imb.: force 8.8% pme mesh/force 1.049 Step Time 10000 10.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07546e+03 2.46578e+04 1.52838e+04 1.98333e+02 2.20899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73008e+04 -1.37141e+03 -1.50105e+05 1.00108e+03 8.47396e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.24271e+01 -1.41245e+05 5.88531e+04 -8.23920e+04 -8.26544e+04 Temperature Pressure (bar) Constr. rmsd 3.21848e+02 -1.77198e+02 1.48385e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 10999 vol min/aver 0.447! load imb.: force 5.8% pme mesh/force 1.050 Step Time 11000 11.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35295e+03 2.47323e+04 1.53315e+04 2.15886e+02 2.19161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.71807e+04 -6.85129e+02 -1.51098e+05 9.58786e+02 8.08691e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.37592e+01 -1.41066e+05 5.86645e+04 -8.24013e+04 -8.26672e+04 Temperature Pressure (bar) Constr. rmsd 3.20817e+02 -1.48406e+02 1.49591e-06 DD step 11999 vol min/aver 0.444 load imb.: force 7.4% pme mesh/force 1.047 Step Time 12000 12.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43085e+03 2.50645e+04 1.52256e+04 1.94499e+02 2.20476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73401e+04 -7.25261e+02 -1.51397e+05 9.39584e+02 8.64265e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.38658e+01 -1.41292e+05 5.88990e+04 -8.23932e+04 -8.26655e+04 Temperature Pressure (bar) Constr. rmsd 3.22099e+02 -1.98684e+02 1.47716e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 12999 vol min/aver 0.471! load imb.: force 6.2% pme mesh/force 1.026 Step Time 13000 13.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37950e+03 2.44409e+04 1.52895e+04 1.62505e+02 2.13891e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74308e+04 -6.20297e+02 -1.50791e+05 1.00311e+03 8.81147e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.32640e+01 -1.41316e+05 5.89200e+04 -8.23961e+04 -8.26867e+04 Temperature Pressure (bar) Constr. rmsd 3.22214e+02 -3.67745e+02 1.47707e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 13999 vol min/aver 0.628! load imb.: force 8.3% pme mesh/force 1.007 Step Time 14000 14.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32993e+03 2.48479e+04 1.52522e+04 2.14848e+02 2.26499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74299e+04 -3.52721e+02 -1.51815e+05 1.00701e+03 7.83389e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.91945e+01 -1.41574e+05 5.91545e+04 -8.24191e+04 -8.26955e+04 Temperature Pressure (bar) Constr. rmsd 3.23496e+02 1.66290e+02 1.48148e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 14999 vol min/aver 0.602! load imb.: force 11.8% pme mesh/force 1.026 Step Time 15000 15.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28516e+03 2.46345e+04 1.53257e+04 1.99687e+02 2.15017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74167e+04 -1.00102e+03 -1.50751e+05 1.01678e+03 6.94574e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.47056e+01 -1.41462e+05 5.89600e+04 -8.25023e+04 -8.27198e+04 Temperature Pressure (bar) Constr. rmsd 3.22433e+02 -4.07586e+02 1.45200e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 15999 vol min/aver 0.633! load imb.: force 8.0% pme mesh/force 1.005 Step Time 16000 16.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28898e+03 2.49313e+04 1.51442e+04 2.06359e+02 2.12612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77199e+04 -4.37872e+02 -1.50944e+05 1.00488e+03 8.34595e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.62747e+01 -1.41290e+05 5.88619e+04 -8.24281e+04 -8.27204e+04 Temperature Pressure (bar) Constr. rmsd 3.21896e+02 -3.78781e+02 1.51166e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 16999 vol min/aver 0.549! load imb.: force 7.3% pme mesh/force 0.995 Step Time 17000 17.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30507e+03 2.45935e+04 1.52156e+04 2.06795e+02 2.12508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75647e+04 -8.46909e+02 -1.51277e+05 1.01846e+03 8.19278e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.45263e+01 -1.42118e+05 5.96908e+04 -8.24273e+04 -8.27338e+04 Temperature Pressure (bar) Constr. rmsd 3.26429e+02 -2.31552e+02 1.46893e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 17999 vol min/aver 0.485! load imb.: force 8.7% pme mesh/force 1.071 Step Time 18000 18.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19315e+03 2.46218e+04 1.52256e+04 2.09309e+02 2.02477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76411e+04 -1.27762e+03 -1.50087e+05 1.01775e+03 1.02529e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.41692e+01 -1.41586e+05 5.92001e+04 -8.23863e+04 -8.27561e+04 Temperature Pressure (bar) Constr. rmsd 3.23746e+02 -1.01813e+03 1.44023e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 18999 vol min/aver 0.487! load imb.: force 6.0% pme mesh/force 1.046 Step Time 19000 19.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24336e+03 2.47037e+04 1.51439e+04 2.12765e+02 2.13438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75032e+04 -7.78168e+02 -1.50823e+05 9.88007e+02 1.09632e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.49720e+01 -1.41544e+05 5.92036e+04 -8.23403e+04 -8.27692e+04 Temperature Pressure (bar) Constr. rmsd 3.23764e+02 -4.12210e+02 1.49266e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 19999 vol min/aver 0.504! load imb.: force 14.8% pme mesh/force 1.113 Step Time 20000 20.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26733e+03 2.47938e+04 1.54038e+04 2.23401e+02 2.22480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74935e+04 -8.44944e+02 -1.50609e+05 1.04022e+03 1.25318e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.47302e+01 -1.40844e+05 5.85355e+04 -8.23082e+04 -8.27711e+04 Temperature Pressure (bar) Constr. rmsd 3.20111e+02 -3.62765e+02 1.45411e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 20999 vol min/aver 0.528! load imb.: force 7.1% pme mesh/force 1.013 Step Time 21000 21.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38281e+03 2.45738e+04 1.51491e+04 1.83418e+02 2.14575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73229e+04 -7.62642e+02 -1.50692e+05 1.05799e+03 1.06039e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.08913e+01 -1.41148e+05 5.89161e+04 -8.22319e+04 -8.27863e+04 Temperature Pressure (bar) Constr. rmsd 3.22193e+02 -6.32260e+02 1.46441e-06 DD step 21999 vol min/aver 0.652 load imb.: force 5.7% pme mesh/force 1.031 Step Time 22000 22.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24653e+03 2.47460e+04 1.52881e+04 2.15660e+02 2.12148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76351e+04 -1.17186e+03 -1.50117e+05 1.01827e+03 9.77242e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.18475e+01 -1.41168e+05 5.90241e+04 -8.21441e+04 -8.28006e+04 Temperature Pressure (bar) Constr. rmsd 3.22783e+02 -7.38002e+02 1.47456e-06 DD step 22999 vol min/aver 0.615 load imb.: force 11.1% pme mesh/force 1.016 Step Time 23000 23.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09742e+03 2.46619e+04 1.53592e+04 1.93953e+02 2.25007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74839e+04 -1.93226e+03 -1.49497e+05 9.80535e+02 8.79370e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.74679e+01 -1.41255e+05 5.89970e+04 -8.22579e+04 -8.28244e+04 Temperature Pressure (bar) Constr. rmsd 3.22635e+02 -6.22431e+02 1.49004e-06 DD step 23999 vol min/aver 0.589 load imb.: force 5.7% pme mesh/force 1.008 Step Time 24000 24.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20455e+03 2.48933e+04 1.53354e+04 1.80897e+02 2.18111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76672e+04 -1.14495e+03 -1.50518e+05 1.00334e+03 7.02118e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.88261e+01 -1.41443e+05 5.90482e+04 -8.23946e+04 -8.28323e+04 Temperature Pressure (bar) Constr. rmsd 3.22915e+02 -5.85142e+02 1.46674e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 24999 vol min/aver 0.644! load imb.: force 10.4% pme mesh/force 1.026 Step Time 25000 25.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17494e+03 2.47118e+04 1.53272e+04 1.95102e+02 2.20773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76165e+04 -3.62064e+02 -1.51209e+05 9.97153e+02 8.47015e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.99652e+01 -1.41469e+05 5.91140e+04 -8.23550e+04 -8.28467e+04 Temperature Pressure (bar) Constr. rmsd 3.23275e+02 -3.42775e+02 1.49453e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 25999 vol min/aver 0.369! load imb.: force 6.9% pme mesh/force 1.032 Step Time 26000 26.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13984e+03 2.47731e+04 1.52312e+04 2.33457e+02 2.24069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77636e+04 -9.94513e+02 -1.50148e+05 9.34134e+02 7.84926e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.12351e+01 -1.41254e+05 5.88143e+04 -8.24396e+04 -8.28626e+04 Temperature Pressure (bar) Constr. rmsd 3.21636e+02 -3.96154e+02 1.48483e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 26999 vol min/aver 0.368! load imb.: force 7.8% pme mesh/force 1.040 Step Time 27000 27.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31525e+03 2.49888e+04 1.51821e+04 1.87331e+02 2.13321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75481e+04 -1.31743e+03 -1.50384e+05 1.00590e+03 7.40040e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.35427e+01 -1.41349e+05 5.89663e+04 -8.23827e+04 -8.28676e+04 Temperature Pressure (bar) Constr. rmsd 3.22467e+02 -1.00037e+03 1.48076e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 27999 vol min/aver 0.381! load imb.: force 7.0% pme mesh/force 1.028 Step Time 28000 28.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31536e+03 2.47762e+04 1.53733e+04 2.20248e+02 2.04563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76190e+04 -1.06448e+03 -1.50181e+05 9.92800e+02 8.92959e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.34541e+01 -1.41038e+05 5.88065e+04 -8.22314e+04 -8.28758e+04 Temperature Pressure (bar) Constr. rmsd 3.21593e+02 -7.74917e+02 1.46305e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 28999 vol min/aver 0.374! load imb.: force 11.7% pme mesh/force 1.039 Step Time 29000 29.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22488e+03 2.47543e+04 1.54767e+04 1.65786e+02 2.10825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.78594e+04 -4.17213e+02 -1.50471e+05 1.01504e+03 8.87144e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.65629e+01 -1.40898e+05 5.87281e+04 -8.21698e+04 -8.28871e+04 Temperature Pressure (bar) Constr. rmsd 3.21164e+02 -2.30328e+02 1.44274e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 29999 vol min/aver 0.397! load imb.: force 8.1% pme mesh/force 1.037 Step Time 30000 30.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23454e+03 2.44407e+04 1.55087e+04 2.08325e+02 2.16260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.81499e+04 -4.98488e+02 -1.50205e+05 1.04325e+03 9.03601e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.42437e+01 -1.41141e+05 5.90076e+04 -8.21333e+04 -8.29025e+04 Temperature Pressure (bar) Constr. rmsd 3.22693e+02 -2.82119e+02 1.49785e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 30999 vol min/aver 0.436! load imb.: force 11.7% pme mesh/force 1.039 Step Time 31000 31.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26138e+03 2.47804e+04 1.52901e+04 2.17298e+02 2.10895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.79578e+04 -6.33635e+02 -1.50283e+05 1.00775e+03 1.15999e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.27260e+01 -1.41070e+05 5.89474e+04 -8.21222e+04 -8.29196e+04 Temperature Pressure (bar) Constr. rmsd 3.22363e+02 -8.21073e+02 1.48995e-06 DD step 31999 vol min/aver 0.402 load imb.: force 13.5% pme mesh/force 0.988 Step Time 32000 32.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29840e+03 2.43759e+04 1.53521e+04 1.77458e+02 2.07540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.79022e+04 -9.24973e+02 -1.50375e+05 1.01378e+03 1.20436e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.54016e+01 -1.41774e+05 5.96764e+04 -8.20973e+04 -8.29409e+04 Temperature Pressure (bar) Constr. rmsd 3.26350e+02 -1.26947e+03 1.46282e-06 DD step 32999 vol min/aver 0.578 load imb.: force 8.7% pme mesh/force 1.029 Step Time 33000 33.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28865e+03 2.43655e+04 1.52112e+04 2.02958e+02 2.11837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74664e+04 -4.74033e+02 -1.50892e+05 9.88195e+02 9.44809e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.75885e+01 -1.41535e+05 5.94141e+04 -8.21213e+04 -8.29522e+04 Temperature Pressure (bar) Constr. rmsd 3.24916e+02 -7.65230e+02 1.45856e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 33999 vol min/aver 0.622! load imb.: force 6.4% pme mesh/force 1.025 Step Time 34000 34.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32080e+03 2.48350e+04 1.53620e+04 2.02359e+02 2.09776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.78383e+04 -4.22517e+02 -1.50909e+05 9.56244e+02 7.53533e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.77425e+01 -1.41282e+05 5.91458e+04 -8.21367e+04 -8.29501e+04 Temperature Pressure (bar) Constr. rmsd 3.23448e+02 -2.67638e+02 1.47255e-06 DD step 34999 vol min/aver 0.505 load imb.: force 8.1% pme mesh/force 1.025 Step Time 35000 35.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18131e+03 2.51630e+04 1.52184e+04 1.84085e+02 2.08015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77297e+04 -1.02442e+03 -1.50682e+05 9.89665e+02 7.45991e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.04387e+01 -1.41524e+05 5.92293e+04 -8.22948e+04 -8.29648e+04 Temperature Pressure (bar) Constr. rmsd 3.23905e+02 -5.59906e+02 1.47956e-06 DD step 35999 vol min/aver 0.444 load imb.: force 7.8% pme mesh/force 1.020 Step Time 36000 36.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19613e+03 2.46887e+04 1.53692e+04 2.04524e+02 2.16056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76134e+04 -3.40916e+02 -1.50717e+05 9.99166e+02 7.57831e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.60290e+01 -1.40951e+05 5.85812e+04 -8.23702e+04 -8.29604e+04 Temperature Pressure (bar) Constr. rmsd 3.20361e+02 -1.11609e+02 1.49645e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 36999 vol min/aver 0.408! load imb.: force 8.4% pme mesh/force 1.015 Step Time 37000 37.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45988e+03 2.43874e+04 1.53816e+04 2.00204e+02 2.03424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74706e+04 -5.60530e+02 -1.51304e+05 1.02915e+03 9.88581e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.85951e+01 -1.41725e+05 5.93571e+04 -8.23683e+04 -8.29929e+04 Temperature Pressure (bar) Constr. rmsd 3.24604e+02 -1.01871e+03 1.46524e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 37999 vol min/aver 0.382! load imb.: force 10.2% pme mesh/force 1.030 Step Time 38000 38.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32343e+03 2.45973e+04 1.51886e+04 1.91237e+02 2.07282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77338e+04 -6.07493e+02 -1.50992e+05 1.00082e+03 1.01549e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.92752e+01 -1.41839e+05 5.94523e+04 -8.23864e+04 -8.30068e+04 Temperature Pressure (bar) Constr. rmsd 3.25125e+02 -1.23522e+02 1.51215e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 38999 vol min/aver 0.498! load imb.: force 6.7% pme mesh/force 1.057 Step Time 39000 39.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26572e+03 2.45599e+04 1.53122e+04 2.30448e+02 2.19032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75165e+04 -1.27859e+03 -1.50154e+05 1.03363e+03 9.88349e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.69350e+01 -1.41241e+05 5.90058e+04 -8.22348e+04 -8.30190e+04 Temperature Pressure (bar) Constr. rmsd 3.22683e+02 -7.39980e+02 1.47319e-06 DD step 39999 vol min/aver 0.634 load imb.: force 8.3% pme mesh/force 1.022 Step Time 40000 40.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39762e+03 2.48436e+04 1.52121e+04 2.27266e+02 2.18603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77314e+04 -1.09455e+03 -1.49642e+05 1.00151e+03 1.02995e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.98309e+01 -1.40467e+05 5.82426e+04 -8.22246e+04 -8.30219e+04 Temperature Pressure (bar) Constr. rmsd 3.18510e+02 -5.65132e+02 1.49374e-06 DD step 40999 vol min/aver 0.682 load imb.: force 9.4% pme mesh/force 1.002 Step Time 41000 41.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21247e+03 2.49259e+04 1.52356e+04 2.40893e+02 2.14829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.78007e+04 -8.85641e+02 -1.50560e+05 9.82641e+02 9.43409e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.28091e+01 -1.41383e+05 5.91447e+04 -8.22384e+04 -8.30342e+04 Temperature Pressure (bar) Constr. rmsd 3.23443e+02 -4.90902e+02 1.49995e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 41999 vol min/aver 0.646! load imb.: force 10.7% pme mesh/force 1.027 Step Time 42000 42.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18769e+03 2.48454e+04 1.51971e+04 2.07751e+02 2.11001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77454e+04 -6.93390e+02 -1.50937e+05 9.80717e+02 9.56097e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.35180e+01 -1.41718e+05 5.92579e+04 -8.24598e+04 -8.30552e+04 Temperature Pressure (bar) Constr. rmsd 3.24062e+02 -5.86410e+02 1.50589e-06 DD step 42999 vol min/aver 0.647 load imb.: force 6.7% pme mesh/force 0.997 Step Time 43000 43.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22402e+03 2.48055e+04 1.52228e+04 2.04308e+02 2.08228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77924e+04 -7.57700e+02 -1.50561e+05 9.55670e+02 1.23302e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.85429e+01 -1.41475e+05 5.89608e+04 -8.25138e+04 -8.30696e+04 Temperature Pressure (bar) Constr. rmsd 3.22437e+02 -3.88770e+02 1.48661e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 43999 vol min/aver 0.586! load imb.: force 8.8% pme mesh/force 1.021 Step Time 44000 44.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29445e+03 2.45718e+04 1.53878e+04 1.85247e+02 2.14464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77338e+04 -1.20698e+03 -1.50720e+05 1.02287e+03 1.18865e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.88864e+01 -1.41916e+05 5.93955e+04 -8.25207e+04 -8.30868e+04 Temperature Pressure (bar) Constr. rmsd 3.24814e+02 -9.39155e+02 1.46741e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 44999 vol min/aver 0.438! load imb.: force 11.6% pme mesh/force 1.062 Step Time 45000 45.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13570e+03 2.47381e+04 1.53030e+04 1.90169e+02 2.18818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77760e+04 -1.40623e+03 -1.50327e+05 9.82658e+02 1.07725e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.06630e+01 -1.41833e+05 5.92895e+04 -8.25438e+04 -8.30965e+04 Temperature Pressure (bar) Constr. rmsd 3.24234e+02 -6.19805e+02 1.49297e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 45999 vol min/aver 0.432! load imb.: force 12.6% pme mesh/force 1.026 Step Time 46000 46.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14346e+03 2.46976e+04 1.52102e+04 2.10538e+02 2.11025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74968e+04 -9.94829e+02 -1.50654e+05 1.00607e+03 1.20029e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.48177e+01 -1.41633e+05 5.90714e+04 -8.25617e+04 -8.31151e+04 Temperature Pressure (bar) Constr. rmsd 3.23042e+02 -9.46693e+02 1.48198e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 46999 vol min/aver 0.439! load imb.: force 8.5% pme mesh/force 1.069 Step Time 47000 47.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33889e+03 2.48661e+04 1.52978e+04 1.82770e+02 2.12617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76189e+04 -8.09920e+02 -1.51460e+05 1.01633e+03 1.32236e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.48305e+01 -1.41904e+05 5.93883e+04 -8.25155e+04 -8.31257e+04 Temperature Pressure (bar) Constr. rmsd 3.24775e+02 -7.34140e+02 1.48160e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 47999 vol min/aver 0.392! load imb.: force 7.1% pme mesh/force 1.052 Step Time 48000 48.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37216e+03 2.49381e+04 1.51980e+04 2.10969e+02 2.11479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75235e+04 -1.15366e+03 -1.51237e+05 9.74590e+02 1.44680e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.94545e+01 -1.41941e+05 5.93630e+04 -8.25784e+04 -8.31374e+04 Temperature Pressure (bar) Constr. rmsd 3.24636e+02 -4.75789e+02 1.50143e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 48999 vol min/aver 0.404! load imb.: force 7.8% pme mesh/force 1.022 Step Time 49000 49.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36124e+03 2.47548e+04 1.51052e+04 1.94525e+02 2.14411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74886e+04 -4.92588e+02 -1.51154e+05 9.89044e+02 1.27714e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.18139e+01 -1.41426e+05 5.87444e+04 -8.26819e+04 -8.31536e+04 Temperature Pressure (bar) Constr. rmsd 3.21253e+02 -8.59855e+02 1.50350e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 49999 vol min/aver 0.386! load imb.: force 6.9% pme mesh/force 1.024 Step Time 50000 50.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31229e+03 2.48427e+04 1.51532e+04 2.15060e+02 2.17170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74393e+04 -8.39081e+02 -1.50976e+05 9.83287e+02 1.29834e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.53844e+01 -1.41431e+05 5.87720e+04 -8.26591e+04 -8.31568e+04 Temperature Pressure (bar) Constr. rmsd 3.21405e+02 -7.49876e+02 1.44600e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 50999 vol min/aver 0.583! load imb.: force 9.0% pme mesh/force 1.024 Step Time 51000 51.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29115e+03 2.45351e+04 1.53907e+04 2.09874e+02 2.13806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.78789e+04 -9.61811e+02 -1.50678e+05 9.97060e+02 1.20813e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.57259e+01 -1.41810e+05 5.92131e+04 -8.25966e+04 -8.31747e+04 Temperature Pressure (bar) Constr. rmsd 3.23817e+02 -4.72854e+02 1.49626e-06 DD step 51999 vol min/aver 0.663 load imb.: force 9.5% pme mesh/force 1.005 Step Time 52000 52.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29549e+03 2.50653e+04 1.51451e+04 1.77960e+02 2.15665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.78032e+04 -3.66500e+02 -1.51275e+05 9.65286e+02 1.17991e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.26917e+01 -1.41498e+05 5.88038e+04 -8.26940e+04 -8.31743e+04 Temperature Pressure (bar) Constr. rmsd 3.21578e+02 -2.18126e+02 1.49502e-06 DD step 52999 vol min/aver 0.669 load imb.: force 8.5% pme mesh/force 1.063 Step Time 53000 53.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24407e+03 2.49740e+04 1.51026e+04 2.08662e+02 2.03390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77635e+04 -9.98992e+02 -1.50437e+05 9.71322e+02 1.14911e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.24859e+01 -1.41528e+05 5.87463e+04 -8.27813e+04 -8.32012e+04 Temperature Pressure (bar) Constr. rmsd 3.21264e+02 -5.15480e+02 1.48516e-06 DD step 53999 vol min/aver 0.652 load imb.: force 7.7% pme mesh/force 1.052 Step Time 54000 54.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21679e+03 2.48324e+04 1.51508e+04 2.15651e+02 2.03393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77250e+04 -8.22891e+02 -1.50715e+05 1.03762e+03 1.12475e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.07457e+01 -1.41643e+05 5.90113e+04 -8.26317e+04 -8.32164e+04 Temperature Pressure (bar) Constr. rmsd 3.22713e+02 -5.03665e+02 1.48560e-06 DD step 54999 vol min/aver 0.583 load imb.: force 5.5% pme mesh/force 1.043 Step Time 55000 55.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28997e+03 2.46372e+04 1.52787e+04 2.06903e+02 2.16211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76450e+04 -8.35810e+02 -1.50646e+05 9.79182e+02 1.09781e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.56683e+01 -1.41437e+05 5.88414e+04 -8.25957e+04 -8.32307e+04 Temperature Pressure (bar) Constr. rmsd 3.21784e+02 -5.46216e+02 1.50451e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 55999 vol min/aver 0.543! load imb.: force 7.1% pme mesh/force 1.014 Step Time 56000 56.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34049e+03 2.45507e+04 1.51886e+04 2.40537e+02 2.01035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.79651e+04 -6.20128e+02 -1.50845e+05 9.66480e+02 8.64137e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.86510e+01 -1.42028e+05 5.94697e+04 -8.25580e+04 -8.32472e+04 Temperature Pressure (bar) Constr. rmsd 3.25220e+02 -2.54472e+02 1.49260e-06 DD step 56999 vol min/aver 0.596 load imb.: force 9.2% pme mesh/force 1.022 Step Time 57000 57.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25822e+03 2.42663e+04 1.53801e+04 2.05653e+02 2.16145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.78482e+04 -1.17765e+03 -1.50381e+05 1.01718e+03 9.84156e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.04830e+01 -1.41999e+05 5.93820e+04 -8.26166e+04 -8.32597e+04 Temperature Pressure (bar) Constr. rmsd 3.24740e+02 -2.99817e+02 1.48658e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 57999 vol min/aver 0.661! load imb.: force 6.1% pme mesh/force 1.028 Step Time 58000 58.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34077e+03 2.48933e+04 1.52295e+04 1.87049e+02 2.10053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.78443e+04 -1.05464e+03 -1.50318e+05 9.56324e+02 9.80896e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.42076e+01 -1.41387e+05 5.87802e+04 -8.26073e+04 -8.32525e+04 Temperature Pressure (bar) Constr. rmsd 3.21449e+02 -4.45527e+02 1.49215e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 58999 vol min/aver 0.660! load imb.: force 9.6% pme mesh/force 1.024 Step Time 59000 59.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26573e+03 2.45252e+04 1.50995e+04 2.02545e+02 2.10984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75457e+04 -4.06071e+02 -1.51060e+05 1.02714e+03 9.73871e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.30998e+01 -1.41661e+05 5.92172e+04 -8.24439e+04 -8.32742e+04 Temperature Pressure (bar) Constr. rmsd 3.23839e+02 -3.08620e+02 1.47602e-06 DD step 59999 vol min/aver 0.647 load imb.: force 7.9% pme mesh/force 1.000 Step Time 60000 60.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18337e+03 2.52917e+04 1.52753e+04 2.18718e+02 2.06410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.80791e+04 -4.93841e+02 -1.51053e+05 1.04977e+03 1.23215e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.65577e+01 -1.41394e+05 5.89388e+04 -8.24548e+04 -8.32948e+04 Temperature Pressure (bar) Constr. rmsd 3.22317e+02 -3.20418e+02 1.48372e-06 DD step 60999 vol min/aver 0.632 load imb.: force 11.9% pme mesh/force 1.027 Step Time 61000 61.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29494e+03 2.52207e+04 1.50976e+04 2.08898e+02 2.07633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77223e+04 -1.00488e+03 -1.50422e+05 9.75870e+02 9.53406e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.66180e+01 -1.41143e+05 5.85941e+04 -8.25490e+04 -8.33100e+04 Temperature Pressure (bar) Constr. rmsd 3.20432e+02 -7.35078e+02 1.47408e-06 DD step 61999 vol min/aver 0.583 load imb.: force 7.1% pme mesh/force 1.018 Step Time 62000 62.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21057e+03 2.44863e+04 1.51679e+04 2.03269e+02 2.11448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76343e+04 -4.67710e+02 -1.51066e+05 9.86358e+02 1.02918e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.93321e+01 -1.41877e+05 5.93009e+04 -8.25763e+04 -8.33369e+04 Temperature Pressure (bar) Constr. rmsd 3.24297e+02 -1.85272e+02 1.52555e-06 DD step 62999 vol min/aver 0.589 load imb.: force 9.7% pme mesh/force 1.055 Step Time 63000 63.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25698e+03 2.44573e+04 1.52404e+04 2.24313e+02 2.12304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75741e+04 -8.78415e+02 -1.50913e+05 1.04942e+03 8.39548e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.68321e+01 -1.41913e+05 5.92930e+04 -8.26204e+04 -8.33489e+04 Temperature Pressure (bar) Constr. rmsd 3.24254e+02 -8.29617e+02 1.46904e-06 DD step 63999 vol min/aver 0.496 load imb.: force 7.0% pme mesh/force 1.056 Step Time 64000 64.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33785e+03 2.48612e+04 1.51082e+04 1.69950e+02 2.08318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76298e+04 -1.52835e+03 -1.49996e+05 9.92032e+02 1.06311e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.12945e+01 -1.41475e+05 5.88627e+04 -8.26119e+04 -8.33573e+04 Temperature Pressure (bar) Constr. rmsd 3.21901e+02 -1.02415e+03 1.48926e-06 DD step 64999 vol min/aver 0.476 load imb.: force 7.3% pme mesh/force 1.069 Step Time 65000 65.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29237e+03 2.45939e+04 1.52528e+04 2.33533e+02 2.08888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.78465e+04 -9.32266e+02 -1.50838e+05 1.04337e+03 1.09354e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.19575e+01 -1.41980e+05 5.92822e+04 -8.26982e+04 -8.33748e+04 Temperature Pressure (bar) Constr. rmsd 3.24195e+02 -2.79595e+02 1.51415e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 65999 vol min/aver 0.439! load imb.: force 5.9% pme mesh/force 1.074 Step Time 66000 66.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32590e+03 2.43597e+04 1.51613e+04 2.00045e+02 2.09381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74508e+04 -1.29860e+03 -1.50865e+05 1.01327e+03 1.11779e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.75374e+01 -1.42321e+05 5.95288e+04 -8.27925e+04 -8.33909e+04 Temperature Pressure (bar) Constr. rmsd 3.25543e+02 -5.97829e+02 1.51157e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 66999 vol min/aver 0.458! load imb.: force 6.8% pme mesh/force 1.049 Step Time 67000 67.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21885e+03 2.53654e+04 1.51407e+04 2.36574e+02 2.05477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76141e+04 -1.16509e+03 -1.51054e+05 1.01323e+03 1.32177e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.27943e+01 -1.41649e+05 5.89013e+04 -8.27478e+04 -8.34004e+04 Temperature Pressure (bar) Constr. rmsd 3.22112e+02 -1.16294e+03 1.48324e-06 DD step 67999 vol min/aver 0.440 load imb.: force 7.9% pme mesh/force 1.060 Step Time 68000 68.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14270e+03 2.46123e+04 1.50805e+04 2.06526e+02 2.08209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75775e+04 -6.99136e+02 -1.50879e+05 1.03587e+03 1.28089e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.43472e+01 -1.41854e+05 5.91759e+04 -8.26777e+04 -8.34213e+04 Temperature Pressure (bar) Constr. rmsd 3.23613e+02 -5.26580e+02 1.48316e-06 DD step 68999 vol min/aver 0.518 load imb.: force 8.8% pme mesh/force 1.022 Step Time 69000 69.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34294e+03 2.49086e+04 1.51193e+04 2.09182e+02 1.99809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76390e+04 -3.75972e+02 -1.51433e+05 1.00001e+03 1.17695e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.51600e+01 -1.41737e+05 5.89834e+04 -8.27534e+04 -8.34289e+04 Temperature Pressure (bar) Constr. rmsd 3.22561e+02 -7.64938e+02 1.46525e-06 DD step 69999 vol min/aver 0.586 load imb.: force 10.8% pme mesh/force 0.997 Step Time 70000 70.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13442e+03 2.45900e+04 1.53575e+04 2.59994e+02 2.05140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.78311e+04 -7.87498e+02 -1.50943e+05 1.00931e+03 1.06924e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.42777e+01 -1.42038e+05 5.92460e+04 -8.27916e+04 -8.34531e+04 Temperature Pressure (bar) Constr. rmsd 3.23996e+02 -9.40604e+02 1.47704e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 70999 vol min/aver 0.627! load imb.: force 7.9% pme mesh/force 1.014 Step Time 71000 71.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35454e+03 2.47167e+04 1.51705e+04 2.23058e+02 2.06113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.81280e+04 -5.24309e+02 -1.50365e+05 1.05842e+03 9.09449e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.11335e+01 -1.41321e+05 5.86224e+04 -8.26983e+04 -8.34618e+04 Temperature Pressure (bar) Constr. rmsd 3.20586e+02 -4.68960e+02 1.48726e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 71999 vol min/aver 0.635! load imb.: force 8.4% pme mesh/force 1.037 Step Time 72000 72.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27415e+03 2.44283e+04 1.53686e+04 2.23485e+02 2.22079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.79008e+04 -1.00986e+03 -1.50123e+05 1.00434e+03 9.69638e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.52891e+01 -1.41392e+05 5.87754e+04 -8.26168e+04 -8.34688e+04 Temperature Pressure (bar) Constr. rmsd 3.21423e+02 -5.28260e+02 1.51289e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 72999 vol min/aver 0.606! load imb.: force 7.5% pme mesh/force 1.036 Step Time 73000 73.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40260e+03 2.45170e+04 1.51058e+04 2.07153e+02 2.09595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77546e+04 -3.45350e+02 -1.51444e+05 1.03719e+03 9.58042e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.32829e+01 -1.42049e+05 5.94251e+04 -8.26240e+04 -8.34921e+04 Temperature Pressure (bar) Constr. rmsd 3.24976e+02 -4.35520e+02 1.48610e-06 DD step 73999 vol min/aver 0.620 load imb.: force 7.6% pme mesh/force 1.047 Step Time 74000 74.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11077e+03 2.48406e+04 1.52714e+04 2.04524e+02 2.10538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74646e+04 -4.76774e+02 -1.51402e+05 1.05593e+03 1.04964e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.21217e+01 -1.41628e+05 5.88509e+04 -8.27772e+04 -8.34992e+04 Temperature Pressure (bar) Constr. rmsd 3.21836e+02 -2.20164e+02 1.46019e-06 DD step 74999 vol min/aver 0.610 load imb.: force 7.3% pme mesh/force 1.026 Step Time 75000 75.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40650e+03 2.46889e+04 1.53492e+04 1.85137e+02 2.18528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73332e+04 -1.78039e+02 -1.52252e+05 1.01893e+03 9.45803e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.38990e+01 -1.41811e+05 5.90264e+04 -8.27841e+04 -8.35060e+04 Temperature Pressure (bar) Constr. rmsd 3.22796e+02 -4.45655e+02 1.46609e-06 DD step 75999 vol min/aver 0.638 load imb.: force 8.5% pme mesh/force 1.019 Step Time 76000 76.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39470e+03 2.45831e+04 1.53888e+04 2.18910e+02 2.20230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76341e+04 -9.40327e+02 -1.51009e+05 9.86570e+02 8.75244e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.12099e+01 -1.41700e+05 5.89253e+04 -8.27751e+04 -8.35220e+04 Temperature Pressure (bar) Constr. rmsd 3.22243e+02 -3.32642e+02 1.48818e-06 DD step 76999 vol min/aver 0.628 load imb.: force 6.7% pme mesh/force 1.021 Step Time 77000 77.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18050e+03 2.45285e+04 1.50796e+04 1.59946e+02 2.23842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.72634e+04 -3.58682e+02 -1.51991e+05 1.04210e+03 9.57893e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.93444e+01 -1.42259e+05 5.94118e+04 -8.28467e+04 -8.35368e+04 Temperature Pressure (bar) Constr. rmsd 3.24903e+02 -2.27122e+02 1.47545e-06 DD step 77999 vol min/aver 0.627 load imb.: force 6.4% pme mesh/force 1.038 Step Time 78000 78.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34476e+03 2.46416e+04 1.53501e+04 2.13992e+02 2.17618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77389e+04 -4.60979e+02 -1.51065e+05 9.67798e+02 1.22941e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.13197e+01 -1.41426e+05 5.86828e+04 -8.27429e+04 -8.35402e+04 Temperature Pressure (bar) Constr. rmsd 3.20917e+02 -9.93576e-01 1.48416e-06 DD step 78999 vol min/aver 0.657 load imb.: force 10.2% pme mesh/force 1.012 Step Time 79000 79.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32477e+03 2.46096e+04 1.52582e+04 1.80240e+02 2.06939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73565e+04 -6.22409e+02 -1.51088e+05 9.88890e+02 1.17890e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.56384e+01 -1.41493e+05 5.89156e+04 -8.25770e+04 -8.35575e+04 Temperature Pressure (bar) Constr. rmsd 3.22189e+02 -8.99166e+02 1.44820e-06 DD step 79999 vol min/aver 0.641 load imb.: force 7.3% pme mesh/force 1.018 Step Time 80000 80.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30481e+03 2.44563e+04 1.54131e+04 2.16558e+02 2.10623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75150e+04 -6.72853e+02 -1.50943e+05 9.88387e+02 1.05200e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.94174e+01 -1.41521e+05 5.89714e+04 -8.25495e+04 -8.35785e+04 Temperature Pressure (bar) Constr. rmsd 3.22495e+02 -6.42725e+02 1.46097e-06 DD step 80999 vol min/aver 0.519 load imb.: force 6.9% pme mesh/force 1.103 Step Time 81000 81.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33215e+03 2.50352e+04 1.54022e+04 2.24129e+02 2.05517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75648e+04 -6.03221e+02 -1.51296e+05 1.02243e+03 1.05244e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.85325e+01 -1.41269e+05 5.87297e+04 -8.25390e+04 -8.35866e+04 Temperature Pressure (bar) Constr. rmsd 3.21173e+02 -6.19617e+02 1.47726e-06 DD step 81999 vol min/aver 0.449 load imb.: force 6.2% pme mesh/force 1.068 Step Time 82000 82.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33989e+03 2.47687e+04 1.54243e+04 2.02589e+02 2.06257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76254e+04 -3.92120e+02 -1.51648e+05 1.01874e+03 9.14164e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.72525e+01 -1.41720e+05 5.91554e+04 -8.25650e+04 -8.35960e+04 Temperature Pressure (bar) Constr. rmsd 3.23501e+02 -5.42810e+02 1.41975e-06 DD step 82999 vol min/aver 0.450 load imb.: force 5.7% pme mesh/force 1.048 Step Time 83000 83.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26628e+03 2.47243e+04 1.53731e+04 2.46737e+02 2.19692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75816e+04 -8.68372e+02 -1.50666e+05 1.01207e+03 1.03911e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.85900e+01 -1.41164e+05 5.85352e+04 -8.26287e+04 -8.36111e+04 Temperature Pressure (bar) Constr. rmsd 3.20109e+02 -4.48522e+02 1.47787e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 83999 vol min/aver 0.485! load imb.: force 9.8% pme mesh/force 1.074 Step Time 84000 84.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22086e+03 2.44857e+04 1.54282e+04 1.56680e+02 2.16116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75887e+04 -6.24715e+02 -1.51109e+05 1.02698e+03 9.36348e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.42873e+01 -1.41725e+05 5.91132e+04 -8.26114e+04 -8.36301e+04 Temperature Pressure (bar) Constr. rmsd 3.23270e+02 -2.63339e+02 1.49070e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 84999 vol min/aver 0.457! load imb.: force 9.2% pme mesh/force 1.055 Step Time 85000 85.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17939e+03 2.43785e+04 1.54800e+04 2.21063e+02 2.21755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77487e+04 -1.08228e+03 -1.50623e+05 1.02717e+03 9.15714e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.74451e+01 -1.41842e+05 5.93056e+04 -8.25361e+04 -8.36373e+04 Temperature Pressure (bar) Constr. rmsd 3.24323e+02 -5.49151e+02 1.50454e-06 DD step 85999 vol min/aver 0.495 load imb.: force 7.1% pme mesh/force 1.050 Step Time 86000 86.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35227e+03 2.48216e+04 1.53306e+04 1.85298e+02 2.18918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.80004e+04 -1.30811e+03 -1.50329e+05 1.00415e+03 1.20048e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.25963e+01 -1.41612e+05 5.91068e+04 -8.25050e+04 -8.36407e+04 Temperature Pressure (bar) Constr. rmsd 3.23235e+02 -5.57227e+02 1.46520e-06 DD step 86999 vol min/aver 0.625 load imb.: force 9.2% pme mesh/force 1.040 Step Time 87000 87.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21480e+03 2.46046e+04 1.54701e+04 1.93233e+02 2.22432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76926e+04 -1.33322e+03 -1.50252e+05 1.01246e+03 1.18391e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.26453e+01 -1.41427e+05 5.89234e+04 -8.25038e+04 -8.36581e+04 Temperature Pressure (bar) Constr. rmsd 3.22232e+02 -4.37176e+02 1.47038e-06 DD step 87999 vol min/aver 0.642 load imb.: force 5.8% pme mesh/force 1.037 Step Time 88000 88.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36557e+03 2.49723e+04 1.52324e+04 1.86383e+02 2.02629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77574e+04 -1.42958e+03 -1.50336e+05 1.05005e+03 1.15873e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.64307e+01 -1.41548e+05 5.90575e+04 -8.24906e+04 -8.36671e+04 Temperature Pressure (bar) Constr. rmsd 3.22966e+02 -5.56637e+02 1.46578e-06 DD step 88999 vol min/aver 0.673 load imb.: force 7.6% pme mesh/force 1.029 Step Time 89000 89.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26879e+03 2.46824e+04 1.53610e+04 1.83343e+02 2.07582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.78836e+04 -4.78691e+02 -1.51295e+05 1.05911e+03 1.09652e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.49689e+01 -1.41902e+05 5.93689e+04 -8.25335e+04 -8.36959e+04 Temperature Pressure (bar) Constr. rmsd 3.24669e+02 -5.85015e+02 1.50412e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 89999 vol min/aver 0.611! load imb.: force 8.9% pme mesh/force 1.054 Step Time 90000 90.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20890e+03 2.45970e+04 1.54767e+04 2.06139e+02 2.12940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73256e+04 -1.37575e+03 -1.50471e+05 1.03641e+03 1.23010e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.53504e+01 -1.41379e+05 5.90288e+04 -8.23503e+04 -8.36967e+04 Temperature Pressure (bar) Constr. rmsd 3.22809e+02 -9.16692e+02 1.47890e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 90999 vol min/aver 0.528! load imb.: force 8.1% pme mesh/force 1.047 Step Time 91000 91.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30569e+03 2.44876e+04 1.52497e+04 1.90952e+02 2.14520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75800e+04 -9.00994e+02 -1.50689e+05 1.04419e+03 1.21826e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.91662e+01 -1.41605e+05 5.92751e+04 -8.23303e+04 -8.37124e+04 Temperature Pressure (bar) Constr. rmsd 3.24155e+02 -5.12788e+02 1.45280e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 91999 vol min/aver 0.522! load imb.: force 8.3% pme mesh/force 1.047 Step Time 92000 92.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.08249e+03 2.49885e+04 1.52728e+04 2.05360e+02 2.11753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74276e+04 -3.56134e+02 -1.51146e+05 9.91381e+02 1.30651e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.09032e+01 -1.41120e+05 5.88259e+04 -8.22939e+04 -8.37230e+04 Temperature Pressure (bar) Constr. rmsd 3.21699e+02 -2.17960e+02 1.49112e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 92999 vol min/aver 0.561! load imb.: force 8.0% pme mesh/force 1.055 Step Time 93000 93.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24258e+03 2.46083e+04 1.53721e+04 2.44416e+02 2.20239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74568e+04 -3.14944e+02 -1.50951e+05 1.03199e+03 1.03701e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.29278e+01 -1.40895e+05 5.85691e+04 -8.23257e+04 -8.37424e+04 Temperature Pressure (bar) Constr. rmsd 3.20295e+02 -5.88784e+02 1.48656e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 93999 vol min/aver 0.578! load imb.: force 7.8% pme mesh/force 1.040 Step Time 94000 94.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30302e+03 2.42699e+04 1.52533e+04 1.79744e+02 2.21980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73668e+04 -9.71749e+02 -1.50911e+05 1.00395e+03 1.05027e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.24980e+01 -1.41893e+05 5.95331e+04 -8.23595e+04 -8.37642e+04 Temperature Pressure (bar) Constr. rmsd 3.25566e+02 -7.89020e+02 1.53510e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 94999 vol min/aver 0.582! load imb.: force 8.7% pme mesh/force 1.006 Step Time 95000 95.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.10820e+03 2.46818e+04 1.53873e+04 2.04975e+02 2.13217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77671e+04 -5.34754e+02 -1.51196e+05 1.01772e+03 1.19978e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.59970e+01 -1.41830e+05 5.95087e+04 -8.23210e+04 -8.37682e+04 Temperature Pressure (bar) Constr. rmsd 3.25433e+02 -6.93697e+02 1.49570e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 95999 vol min/aver 0.574! load imb.: force 6.9% pme mesh/force 1.048 Step Time 96000 96.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26128e+03 2.49436e+04 1.52089e+04 1.86445e+02 2.08016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73984e+04 -7.63013e+02 -1.51097e+05 1.04108e+03 1.08431e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.85411e+01 -1.41410e+05 5.89293e+04 -8.24803e+04 -8.37810e+04 Temperature Pressure (bar) Constr. rmsd 3.22264e+02 -6.58598e+02 1.49968e-06 DD step 96999 vol min/aver 0.587 load imb.: force 5.6% pme mesh/force 1.017 Step Time 97000 97.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20921e+03 2.53347e+04 1.54045e+04 2.89031e+02 2.08466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.72905e+04 -7.37841e+02 -1.51872e+05 1.05247e+03 1.03599e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.75092e+01 -1.41395e+05 5.89828e+04 -8.24123e+04 -8.37900e+04 Temperature Pressure (bar) Constr. rmsd 3.22557e+02 -6.45864e+02 1.46734e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 97999 vol min/aver 0.622! load imb.: force 7.0% pme mesh/force 1.042 Step Time 98000 98.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30358e+03 2.47409e+04 1.52930e+04 1.55799e+02 2.16266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.70786e+04 -4.99235e+02 -1.50977e+05 1.01682e+03 1.07021e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.57748e+01 -1.40750e+05 5.84478e+04 -8.23020e+04 -8.38083e+04 Temperature Pressure (bar) Constr. rmsd 3.19632e+02 -1.12556e+02 1.48785e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 98999 vol min/aver 0.505! load imb.: force 8.6% pme mesh/force 1.016 Step Time 99000 99.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18498e+03 2.49836e+04 1.51809e+04 2.03738e+02 2.03976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.72036e+04 -1.03455e+03 -1.50958e+05 1.08093e+03 8.47903e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.26517e+01 -1.41415e+05 5.91007e+04 -8.23145e+04 -8.38205e+04 Temperature Pressure (bar) Constr. rmsd 3.23202e+02 -4.48652e+02 1.48511e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 99999 vol min/aver 0.523! load imb.: force 6.7% pme mesh/force 1.052 Step Time 100000 100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37863e+03 2.49166e+04 1.50916e+04 2.15348e+02 2.03193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74049e+04 -5.80951e+02 -1.51614e+05 1.04064e+03 9.98734e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.98565e+01 -1.41806e+05 5.95092e+04 -8.22965e+04 -8.38310e+04 Temperature Pressure (bar) Constr. rmsd 3.25436e+02 -6.78386e+02 1.44451e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 100999 vol min/aver 0.460! load imb.: force 8.0% pme mesh/force 1.049 Step Time 101000 101.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42065e+03 2.47991e+04 1.52183e+04 1.87483e+02 2.01391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73273e+04 -3.85857e+02 -1.51720e+05 1.03659e+03 9.30298e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.15987e+01 -1.41633e+05 5.93060e+04 -8.23269e+04 -8.38451e+04 Temperature Pressure (bar) Constr. rmsd 3.24325e+02 -6.86943e+02 1.50021e-06 DD load balancing is limited by minimum cell size in dimension Y Z DD step 101999 vol min/aver 0.448! load imb.: force 6.8% pme mesh/force 1.055 Step Time 102000 102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27694e+03 2.48952e+04 1.50970e+04 2.14397e+02 2.03084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73027e+04 -2.22999e+02 -1.51605e+05 1.01348e+03 9.33298e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.31216e+01 -1.41486e+05 5.91445e+04 -8.23419e+04 -8.38540e+04 Temperature Pressure (bar) Constr. rmsd 3.23442e+02 -3.27207e+02 1.45440e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 102999 vol min/aver 0.416! load imb.: force 7.0% pme mesh/force 1.074 Step Time 103000 103.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31042e+03 2.48213e+04 1.51587e+04 2.38126e+02 2.15518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.72955e+04 -4.87127e+02 -1.51989e+05 1.03470e+03 9.69529e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.99861e+01 -1.41936e+05 5.94721e+04 -8.24642e+04 -8.38668e+04 Temperature Pressure (bar) Constr. rmsd 3.25233e+02 -5.16054e+02 1.48234e-06 DD step 103999 vol min/aver 0.411 load imb.: force 7.1% pme mesh/force 1.040 Step Time 104000 104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29536e+03 2.45062e+04 1.51935e+04 2.03657e+02 2.14716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73760e+04 -6.78425e+02 -1.50745e+05 1.01373e+03 8.96641e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.66121e+01 -1.41334e+05 5.89560e+04 -8.23779e+04 -8.38865e+04 Temperature Pressure (bar) Constr. rmsd 3.22411e+02 -2.69858e+02 1.45486e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 104999 vol min/aver 0.514! load imb.: force 10.2% pme mesh/force 1.015 Step Time 105000 105.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18021e+03 2.48471e+04 1.52833e+04 2.30631e+02 2.21040e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.71212e+04 -8.41437e+02 -1.51111e+05 1.02502e+03 1.09776e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.18712e+01 -1.41166e+05 5.88654e+04 -8.23004e+04 -8.38959e+04 Temperature Pressure (bar) Constr. rmsd 3.21915e+02 -2.17441e+02 1.46696e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 105999 vol min/aver 0.624! load imb.: force 10.9% pme mesh/force 1.019 Step Time 106000 106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30641e+03 2.51055e+04 1.52313e+04 2.25999e+02 2.18925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74769e+04 -1.39254e+02 -1.51137e+05 1.01532e+03 1.01675e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.08121e+01 -1.40547e+05 5.82938e+04 -8.22529e+04 -8.39061e+04 Temperature Pressure (bar) Constr. rmsd 3.18789e+02 -1.71872e+02 1.45727e-06 DD step 106999 vol min/aver 0.633 load imb.: force 5.8% pme mesh/force 1.056 Step Time 107000 107.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21683e+03 2.46928e+04 1.52519e+04 2.57501e+02 2.18012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75255e+04 -1.58208e+03 -1.49190e+05 1.05556e+03 1.04026e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.79316e+01 -1.40521e+05 5.83168e+04 -8.22039e+04 -8.39167e+04 Temperature Pressure (bar) Constr. rmsd 3.18915e+02 -6.78432e+02 1.48846e-06 DD step 107999 vol min/aver 0.516 load imb.: force 6.8% pme mesh/force 1.013 Step Time 108000 108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20243e+03 2.47754e+04 1.52193e+04 1.98796e+02 2.11212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.70947e+04 -1.48998e+03 -1.50391e+05 1.05654e+03 1.16591e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.32394e+01 -1.41261e+05 5.90192e+04 -8.22419e+04 -8.39404e+04 Temperature Pressure (bar) Constr. rmsd 3.22756e+02 -5.36017e+02 1.47901e-06 DD step 108999 vol min/aver 0.440 load imb.: force 7.3% pme mesh/force 1.029 Step Time 109000 109.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22835e+03 2.46676e+04 1.52443e+04 2.01304e+02 2.15236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75093e+04 -1.09562e+03 -1.50341e+05 1.00999e+03 1.09240e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.22152e+01 -1.41301e+05 5.89989e+04 -8.23021e+04 -8.39523e+04 Temperature Pressure (bar) Constr. rmsd 3.22645e+02 -8.13655e+02 1.49070e-06 DD step 109999 vol min/aver 0.400 load imb.: force 7.0% pme mesh/force 1.029 Step Time 110000 110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07791e+03 2.48012e+04 1.53216e+04 2.17376e+02 2.16431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74755e+04 -4.97015e+02 -1.51758e+05 9.99092e+02 9.75052e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.42052e+01 -1.42038e+05 5.98045e+04 -8.22332e+04 -8.39672e+04 Temperature Pressure (bar) Constr. rmsd 3.27051e+02 -2.42491e+02 1.47933e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 110999 vol min/aver 0.463! load imb.: force 7.9% pme mesh/force 1.079 Step Time 111000 111.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.18055e+03 2.48012e+04 1.52221e+04 1.75460e+02 2.13073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75355e+04 -3.77641e+02 -1.51476e+05 1.03374e+03 1.06424e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.64678e+01 -1.41712e+05 5.93534e+04 -8.23589e+04 -8.39712e+04 Temperature Pressure (bar) Constr. rmsd 3.24584e+02 -1.90754e+02 1.48531e-06 DD step 111999 vol min/aver 0.510 load imb.: force 9.5% pme mesh/force 1.023 Step Time 112000 112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22909e+03 2.48730e+04 1.53358e+04 1.92950e+02 2.12870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76045e+04 -1.57951e+02 -1.51720e+05 1.00398e+03 1.22082e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.06924e+01 -1.41576e+05 5.91159e+04 -8.24605e+04 -8.39716e+04 Temperature Pressure (bar) Constr. rmsd 3.23285e+02 -5.63445e+02 1.47105e-06 DD step 112999 vol min/aver 0.640 load imb.: force 8.0% pme mesh/force 1.015 Step Time 113000 113.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34611e+03 2.51249e+04 1.51510e+04 2.25803e+02 2.09208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73792e+04 -1.11662e+03 -1.50821e+05 9.85940e+02 1.01889e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.21477e+01 -1.41267e+05 5.86931e+04 -8.25742e+04 -8.39826e+04 Temperature Pressure (bar) Constr. rmsd 3.20973e+02 -4.17710e+02 1.48093e-06 DD step 113999 vol min/aver 0.500 load imb.: force 7.7% pme mesh/force 1.023 Step Time 114000 114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25036e+03 2.46375e+04 1.52182e+04 2.07579e+02 2.20257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.72449e+04 -1.27705e+03 -1.50704e+05 9.45254e+02 9.84596e+01 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.59616e+01 -1.41630e+05 5.89829e+04 -8.26475e+04 -8.40049e+04 Temperature Pressure (bar) Constr. rmsd 3.22558e+02 -7.63291e+01 1.49035e-06 DD step 114999 vol min/aver 0.575 load imb.: force 5.6% pme mesh/force 1.027 Step Time 115000 115.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.22704e+03 2.44766e+04 1.51155e+04 2.12426e+02 2.14131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.76129e+04 -1.45109e+02 -1.51718e+05 1.00170e+03 1.03116e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.62391e+01 -1.42182e+05 5.94902e+04 -8.26915e+04 -8.40182e+04 Temperature Pressure (bar) Constr. rmsd 3.25332e+02 -3.52311e+02 1.51446e-06 DD step 115999 vol min/aver 0.644 load imb.: force 6.1% pme mesh/force 1.037 Step Time 116000 116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13588e+03 2.50676e+04 1.52161e+04 2.33960e+02 2.09108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74237e+04 -4.08725e+02 -1.51771e+05 9.78376e+02 1.15607e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.65056e+01 -1.41738e+05 5.89246e+04 -8.28137e+04 -8.40382e+04 Temperature Pressure (bar) Constr. rmsd 3.22239e+02 -3.47831e+02 1.46084e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 116999 vol min/aver 0.464! load imb.: force 8.6% pme mesh/force 1.051 Step Time 117000 117.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34645e+03 2.50115e+04 1.51042e+04 1.82232e+02 2.07892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.72943e+04 -1.01914e+03 -1.50791e+05 1.04782e+03 1.11059e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 3.45900e+01 -1.41187e+05 5.83652e+04 -8.28222e+04 -8.40436e+04 Temperature Pressure (bar) Constr. rmsd 3.19180e+02 -7.44142e+02 1.47532e-06 DD step 117999 vol min/aver 0.470 load imb.: force 7.4% pme mesh/force 1.026 Step Time 118000 118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.26726e+03 2.45628e+04 1.50935e+04 2.12978e+02 2.10856e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75048e+04 -1.43049e+02 -1.51769e+05 1.03633e+03 1.35587e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.08793e+01 -1.41979e+05 5.91846e+04 -8.27942e+04 -8.40650e+04 Temperature Pressure (bar) Constr. rmsd 3.23661e+02 -4.17575e+02 1.44831e-06 DD load balancing is limited by minimum cell size in dimension Y DD step 118999 vol min/aver 0.438! load imb.: force 7.5% pme mesh/force 1.037 Step Time 119000 119.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15503e+03 2.46844e+04 1.50791e+04 1.65763e+02 2.09324e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74680e+04 -9.15648e+02 -1.50701e+05 1.03110e+03 1.51736e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.45606e+01 -1.41699e+05 5.89524e+04 -8.27470e+04 -8.40830e+04 Temperature Pressure (bar) Constr. rmsd 3.22391e+02 -8.82013e+02 1.49016e-06 DD step 119999 vol min/aver 0.440 load imb.: force 7.4% pme mesh/force 1.045 Step Time 120000 120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21508e+03 2.46844e+04 1.50387e+04 1.68952e+02 2.14979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.74026e+04 -1.72578e+03 -1.50098e+05 1.03472e+03 1.20724e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.59793e+01 -1.41788e+05 5.91367e+04 -8.26516e+04 -8.40884e+04 Temperature Pressure (bar) Constr. rmsd 3.23399e+02 -6.69661e+02 1.47882e-06 DD step 120999 vol min/aver 0.479 load imb.: force 6.1% pme mesh/force 1.035 Step Time 121000 121.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17655e+03 2.47224e+04 1.52425e+04 2.14473e+02 2.15670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77252e+04 -6.01500e+02 -1.50894e+05 1.03646e+03 1.04010e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.63791e+01 -1.41551e+05 5.89622e+04 -8.25890e+04 -8.41036e+04 Temperature Pressure (bar) Constr. rmsd 3.22445e+02 -4.78183e+02 1.50905e-06 DD step 121999 vol min/aver 0.507 load imb.: force 6.7% pme mesh/force 1.065 Step Time 122000 122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25162e+03 2.46904e+04 1.51133e+04 1.58092e+02 2.15767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.73680e+04 -1.03672e+03 -1.50922e+05 1.04457e+03 1.26535e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.02860e+01 -1.41764e+05 5.91365e+04 -8.26272e+04 -8.41170e+04 Temperature Pressure (bar) Constr. rmsd 3.23398e+02 -6.54216e+02 1.47210e-06 DD step 122999 vol min/aver 0.576 load imb.: force 8.2% pme mesh/force 1.020 Step Time 123000 123.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.97645e+03 2.45458e+04 1.51270e+04 2.10913e+02 2.10241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.72729e+04 -7.38802e+02 -1.51465e+05 1.05881e+03 1.13178e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.11325e+01 -1.42321e+05 5.96634e+04 -8.26575e+04 -8.41403e+04 Temperature Pressure (bar) Constr. rmsd 3.26279e+02 -4.31753e+02 1.47374e-06 DD load balancing is limited by minimum cell size in dimension Z DD step 123999 vol min/aver 0.637! load imb.: force 5.7% pme mesh/force 1.027 Step Time 124000 124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21623e+03 2.47218e+04 1.52579e+04 2.06584e+02 2.05148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.77680e+04 -1.00959e+03 -1.50865e+05 1.05046e+03 1.21366e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.39939e+01 -1.42003e+05 5.92029e+04 -8.27998e+04 -8.41369e+04 Temperature Pressure (bar) Constr. rmsd 3.23761e+02 -6.68151e+02 1.44994e-06 DD step 124999 vol min/aver 0.605 load imb.: force 7.3% pme mesh/force 1.043 Step Time 125000 125.00000 Writing checkpoint, step 125000 at Thu Mar 9 09:32:09 2023 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30326e+03 2.48107e+04 1.51560e+04 1.98600e+02 2.11253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75464e+04 -5.97504e+02 -1.51248e+05 1.04821e+03 1.08168e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 1.39997e+01 -1.41640e+05 5.87391e+04 -8.29012e+04 -8.41414e+04 Temperature Pressure (bar) Constr. rmsd 3.21225e+02 -5.58192e+02 1.43594e-06 Energy conservation over simulation part #1 of length 125 ns, time 0 to 125 ns Conserved energy drift: -6.49e-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 4.26017e+03 2.47466e+04 1.52461e+04 2.02999e+02 2.13161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.75541e+04 -7.72277e+02 -1.50943e+05 1.01274e+03 1.00510e+02 Dih. Rest. Potential Kinetic En. Total Energy Conserved En. 2.33848e+01 -1.41545e+05 5.90623e+04 -8.24824e+04 -8.33355e+04 Temperature Pressure (bar) Constr. rmsd 3.22992e+02 -4.87082e+02 0.00000e+00 Total Virial (kJ/mol) 2.23369e+04 -5.44786e+01 -2.91170e+00 -5.44136e+01 2.23238e+04 -1.87794e+01 -2.99485e+00 -1.89494e+01 2.39908e+04 Pressure (bar) -4.44244e+02 1.11440e+01 -1.45331e+00 1.11341e+01 -4.47791e+02 2.17259e+00 -1.44064e+00 2.19850e+00 -5.69210e+02 T-MEMB T-SOLV 3.23137e+02 3.22839e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 14068.563186 126617.069 0.1 NxN Ewald Elec. + LJ [F] 2039333.562288 159068017.858 91.8 NxN Ewald Elec. + LJ [V&F] 20615.862448 2659446.256 1.5 NxN Ewald Elec. [F] 49519.069776 3020663.256 1.7 NxN Ewald Elec. [V&F] 500.586128 42049.235 0.0 1,4 nonbonded interactions 3130.025040 281702.254 0.2 Calc Weights 7558.560468 272108.177 0.2 Spread Q Bspline 161249.289984 322498.580 0.2 Gather F Bspline 161249.289984 967495.740 0.6 3D-FFT 595514.764080 4764118.113 2.8 Solve PME 968.007744 61952.496 0.0 Reset In Box 25.195000 75.585 0.0 CG-CoM 25.215156 75.645 0.0 Bonds 450.003600 26550.212 0.0 Propers 3850.030800 881657.053 0.5 Impropers 20.000160 4160.033 0.0 Dihedral Restr. 10.000080 2000.016 0.0 Pos. Restr. 10.000080 500.004 0.0 Virial 28.818036 518.725 0.0 Stop-CM 25.215156 252.152 0.0 Calc-Ekin 503.940312 13606.388 0.0 Lincs 720.005760 43200.346 0.0 Lincs-Mat 5160.041280 20640.165 0.0 Constraint-V 2779.522236 25015.700 0.0 Constraint-Vir 20.611476 494.675 0.0 Settle 446.503572 165206.322 0.1 Urey-Bradley 2260.018080 413583.309 0.2 ----------------------------------------------------------------------------- Total 173184205.363 100.0 ----------------------------------------------------------------------------- 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 116417.7 Dynamic load balancing report: DLB was permanently on during the run per user request. Average load imbalance: 8.1%. The balanceable part of the MD step is 83%, load imbalance is computed from this. Part of the total run time spent waiting due to load imbalance: 6.7%. Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % Average PME mesh/force load: 1.037 Part of the total run time spent waiting due to PP/PME imbalance: 2.6 % NOTE: 6.7 % of the available CPU time was lost due to load imbalance in the domain decomposition. You can consider manually changing the decomposition (option -dd); e.g. by using fewer domains along the box dimension in which there is considerable inhomogeneity in the simulated system. R E A L C Y C L E A N D T I M E A C C O U N T I N G On 64 MPI ranks doing PP, and on 16 MPI ranks doing PME Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 64 1 1250 1.049 138.945 1.1 DD comm. load 64 1 1250 0.010 1.262 0.0 DD comm. bounds 64 1 1250 0.105 13.898 0.1 Send X to PME 64 1 125001 0.174 23.077 0.2 Neighbor search 64 1 1251 1.561 206.706 1.6 Comm. coord. 64 1 123750 4.870 645.135 5.0 Force 64 1 125001 52.903 7007.451 54.4 Wait + Comm. F 64 1 125001 8.292 1098.405 8.5 PME mesh * 16 1 125001 66.903 2215.445 17.2 PME wait for PP * 10.022 331.887 2.6 Wait + Recv. PME F 64 1 125001 3.128 414.277 3.2 NB X/F buffer ops. 64 1 372501 1.844 244.306 1.9 Write traj. 64 1 26 0.022 2.922 0.0 Update 64 1 125001 0.338 44.760 0.3 Constraints 64 1 125001 1.273 168.614 1.3 Comm. energies 64 1 12501 2.012 266.482 2.1 Rest 0.171 22.669 0.2 ----------------------------------------------------------------------------- Total 77.752 12873.636 100.0 ----------------------------------------------------------------------------- (*) Note that with separate PME ranks, the walltime column actually sums to twice the total reported, but the cycle count total and % are correct. ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME redist. X/F 16 1 250002 11.328 375.132 2.9 PME spread 16 1 125001 14.357 475.418 3.7 PME gather 16 1 125001 11.497 380.715 3.0 PME 3D-FFT 16 1 250002 16.290 539.419 4.2 PME 3D-FFT Comm. 16 1 500004 11.740 388.749 3.0 PME solve Elec 16 1 125001 1.593 52.738 0.4 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 6218.727 77.752 7998.1 (ns/day) (hour/ns) Performance: 138.904 0.173 Finished mdrun on rank 0 Thu Mar 9 09:32:10 2023