gmx-notumepme

$ ../single86/bin/gmx mdrun -notunepme -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

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Copyright (c) 2001-2019, The GROMACS development team at
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check out http://www.gromacs.org for more information.

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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 -notunepme -nb gpu -v -deffnm nvt_20k


Back Off! I just backed up nvt_20k.log to ./#nvt_20k.log.6#
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.6#

Back Off! I just backed up nvt_20k.edr to ./#nvt_20k.edr.6#
starting mdrun 'Protein'
20000 steps,     40.0 ps.
step 19900, remaining wall clock time:     0 s
Writing final coordinates.

Back Off! I just backed up nvt_20k.gro to ./#nvt_20k.gro.5#
step 20000, remaining wall clock time:     0 s
               Core t (s)   Wall t (s)        (%)
       Time:      359.604       22.475     1600.0
                 (ns/day)    (hour/ns)
Performance:      153.776        0.156

GROMACS reminds you: "A ship in port is safe, but that is not what ships are for. Sail out to sea and do new things." (Grace Hopper, developer of COBOL)