gmx-tunepme

$ ../single86/bin/gmx mdrun -nb gpu -v -deffnm nvt_20k
                       :-) GROMACS - gmx mdrun, 2021 (-:

                            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
Executable:   /home/mnaderan/gromacs-2021/nvt/../single86/bin/gmx
Data prefix:  /home/mnaderan/gromacs-2021/nvt/../single86
Working dir:  /home/mnaderan/gromacs-2021/nvt
Command line:
  gmx mdrun -nb gpu -v -deffnm nvt_20k


Back Off! I just backed up nvt_20k.log to ./#nvt_20k.log.5#
Reading file nvt_20k.tpr, VERSION 2019.3 (single precision)
Note: file tpx version 116, software tpx version 122
Changing nstlist from 20 to 100, rlist from 1.023 to 1.147

1 GPU selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
  PP:0,PME:0
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the CPU
PME tasks will do all aspects on the GPU
Using 1 MPI thread
Using 16 OpenMP threads


Back Off! I just backed up nvt_20k.trr to ./#nvt_20k.trr.5#

Back Off! I just backed up nvt_20k.edr to ./#nvt_20k.edr.5#
starting mdrun 'Protein'
20000 steps,     40.0 ps.
step 4600: timed with pme grid 64 80 60, coulomb cutoff 1.000: 394.6 M-cycles
step 4800: timed with pme grid 60 72 56, coulomb cutoff 1.075: 417.7 M-cycles
step 5000: timed with pme grid 52 64 52, coulomb cutoff 1.210: 509.6 M-cycles
step 5200: timed with pme grid 52 72 52, coulomb cutoff 1.196: 508.4 M-cycles
step 5400: timed with pme grid 56 72 52, coulomb cutoff 1.144: 489.8 M-cycles
step 5600: timed with pme grid 56 72 56, coulomb cutoff 1.111: 426.2 M-cycles
step 5800: timed with pme grid 60 72 56, coulomb cutoff 1.075: 415.7 M-cycles
step 6000: timed with pme grid 60 80 56, coulomb cutoff 1.062: 413.0 M-cycles
step 6200: timed with pme grid 60 80 60, coulomb cutoff 1.037: 406.6 M-cycles
step 6400: timed with pme grid 64 80 60, coulomb cutoff 1.000: 396.5 M-cycles
              optimal pme grid 64 80 60, coulomb cutoff 1.000
step 19900, remaining wall clock time:     0 s
Writing final coordinates.

Back Off! I just backed up nvt_20k.gro to ./#nvt_20k.gro.4#
step 20000, remaining wall clock time:     0 s
               Core t (s)   Wall t (s)        (%)
       Time:      430.120       26.883     1600.0
                 (ns/day)    (hour/ns)
Performance:      128.565        0.187

GROMACS reminds you: "There's only music to make new ringtones" (Arctic Monkeys)