:-) GROMACS - gmx mdrun, 2018.1 (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof Aleksei Iupinov Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf 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) 2001-2017, 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 2018.1 Executable: /cluster/easybuild/broadwell/software/bio/GROMACS/2018.1-intel-2018.02/bin/gmx_mpi Data prefix: /cluster/easybuild/broadwell/software/bio/GROMACS/2018.1-intel-2018.02 Working dir: /lustre/miifs01/project/m2_komet331hpc/lubaltz/gmx_output/test_runs/AF-A0A0K3AS98-F1-model_v4/keep_running_test_single_parall_run21 Command line: gmx_mpi mdrun -ntomp 2 -v -deffnm md_run -cpi md_run.cpt -noappend -cpo md_run.cpt Checkpoint file is from part 1, new output files will be suffixed '.part0002'. Back Off! I just backed up md_run.part0002.log to ./#md_run.part0002.log.1# Compiled SIMD: AVX2_256, but for this host/run AVX_512 might be better (see log). Reading file md_run.tpr, VERSION 2018.1 (single precision) Reading checkpoint file md_run.cpt generated: Wed Sep 13 00:19:01 2023 Changing nstlist from 10 to 40, rlist from 1.001 to 1.099 Will use 192 particle-particle and 64 PME only ranks This is a guess, check the performance at the end of the log file Using 256 MPI processes Using 2 OpenMP threads per MPI process Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Back Off! I just backed up md_run.part0002.xtc to ./#md_run.part0002.xtc.1# Back Off! I just backed up md_run.part0002.edr to ./#md_run.part0002.edr.1# starting mdrun 'BTB DOMAIN-CONTAINING PROTEIN in water' 1000 steps, 2.0 ps (continuing from step 1000, 2.0 ps). Writing final coordinates. Back Off! I just backed up md_run.part0002.gro to ./#md_run.part0002.gro.1# step 1000, remaining wall clock time: 0 s NOTE: 45 % of the run time was spent communicating energies, you might want to use the -gcom option of mdrun Core t (s) Wall t (s) (%) Time: 894.006 1.746 51200.0 (ns/day) (hour/ns) Performance: 0.099 242.515 GROMACS reminds you: "Whatever Happened to Pong ?" (F. Black) :-) GROMACS - gmx dump, 2018.1 (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof Aleksei Iupinov Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf 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) 2001-2017, 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 dump, version 2018.1 Executable: /cluster/easybuild/broadwell/software/bio/GROMACS/2018.1-intel-2018.02/bin/gmx Data prefix: /cluster/easybuild/broadwell/software/bio/GROMACS/2018.1-intel-2018.02 Working dir: /lustre/miifs01/project/m2_komet331hpc/lubaltz/gmx_output/test_runs/AF-A0A0K3AS98-F1-model_v4/keep_running_test_single_parall_run21 Command line: gmx dump -cp md_run_part2.cpt GROMACS reminds you: "In my opinion, we don't devote nearly enough scientific research to finding a cure for jerks." (Bill Watterson)