options

Executable Output


* Info: Selecting the 'perf-low-ppn' engine for node inti6018


* Info: "ref-cycles" not supported on inti6018: fallback to "cpu-clock"
* Warning: Found no event able to derive walltime: prepending cpu-clock                      :-) GROMACS - gmx mdrun, 2022.4 (-:

Executable:   /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-icc-ompi/bin/gmx_mpi
Data prefix:  /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-icc-ompi
Working dir:  /ccc/work/cont001/ocre/oserete/GROMACS_DATA
Command line:
  gmx_mpi mdrun -s ion_channel.tpr -nsteps 2000 -pin on -deffnm icc


Back Off! I just backed up icc.log to ./#icc.log.18#
Reading file ion_channel.tpr, VERSION 2020.3 (single precision)
Note: file tpx version 119, software tpx version 127
Overriding nsteps with value passed on the command line: 2000 steps, 5 ps
Changing nstlist from 10 to 80, rlist from 1 to 1.129


Using 1 MPI process
Using 52 OpenMP threads 


Overriding thread affinity set outside gmx mdrun

Back Off! I just backed up icc.edr to ./#icc.edr.17#
starting mdrun 'Protein'
2000 steps,      5.0 ps.

Writing final coordinates.

Back Off! I just backed up icc.gro to ./#icc.gro.15#

               Core t (s)   Wall t (s)        (%)
       Time:      793.314       15.257     5199.6
                 (ns/day)    (hour/ns)
Performance:       28.329        0.847

GROMACS reminds you: "Big Data is like teenage sex: everyone talks about it, nobody really knows how to do it, everyone thinks everyone else is doing it, so everyone claims they are doing it..." (Dan Ariely)

* Info: Process launched (host inti6018, process 416729)
* Info: Process finished (host inti6018, process 416729)

Your experiment path is /ccc/work/cont001/ocre/oserete/GROMACS_DATA/OV1_GROMACS_ZEN2_OMP52/tools/lprof_npsu_run_0

To display your profiling results:
#####################################################################################################################################################
#    LEVEL    |     REPORT     |                                                      COMMAND                                                       #
#####################################################################################################################################################
#  Functions  |  Cluster-wide  |  maqao lprof -df xp=/ccc/work/cont001/ocre/oserete/GROMACS_DATA/OV1_GROMACS_ZEN2_OMP52/tools/lprof_npsu_run_0      #
#  Functions  |  Per-node      |  maqao lprof -df -dn xp=/ccc/work/cont001/ocre/oserete/GROMACS_DATA/OV1_GROMACS_ZEN2_OMP52/tools/lprof_npsu_run_0  #
#  Functions  |  Per-process   |  maqao lprof -df -dp xp=/ccc/work/cont001/ocre/oserete/GROMACS_DATA/OV1_GROMACS_ZEN2_OMP52/tools/lprof_npsu_run_0  #
#  Functions  |  Per-thread    |  maqao lprof -df -dt xp=/ccc/work/cont001/ocre/oserete/GROMACS_DATA/OV1_GROMACS_ZEN2_OMP52/tools/lprof_npsu_run_0  #
#  Loops      |  Cluster-wide  |  maqao lprof -dl xp=/ccc/work/cont001/ocre/oserete/GROMACS_DATA/OV1_GROMACS_ZEN2_OMP52/tools/lprof_npsu_run_0      #
#  Loops      |  Per-node      |  maqao lprof -dl -dn xp=/ccc/work/cont001/ocre/oserete/GROMACS_DATA/OV1_GROMACS_ZEN2_OMP52/tools/lprof_npsu_run_0  #
#  Loops      |  Per-process   |  maqao lprof -dl -dp xp=/ccc/work/cont001/ocre/oserete/GROMACS_DATA/OV1_GROMACS_ZEN2_OMP52/tools/lprof_npsu_run_0  #
#  Loops      |  Per-thread    |  maqao lprof -dl -dt xp=/ccc/work/cont001/ocre/oserete/GROMACS_DATA/OV1_GROMACS_ZEN2_OMP52/tools/lprof_npsu_run_0  #
#####################################################################################################################################################
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