gromacs fails to run and complains about missing input file

[jdomke]

benchpark/repo/gromacs/application.py

Line 37 in 7b5af7a

'-v -s exp_input.tpr', use_mpi=True)

⇒  cat workspace/${BM}/${SYS}/workspace/experiments/gromacs/water_gmx50_adac/gromacs_water_gmx50_adac_size1536_dlbno_pinoff_ta
rgetcpu_maxh0.05_nsteps1000_nstlist200_npme0/output.32585036/0/1/stderr.1.0                                                   
          :-) GROMACS - gmx mdrun, 2025-spack-dev-20240522-e0c89b3 (-:
   
Executable:   /vol0005/mdt3/data/ra000020/u10016/benchpark.llvm/workspace/spack/opt/spack/linux-rhel8-a64fx/clang-17.0.2/gromacs-main-ew2exh627pcc3nd2yzntr3qr2wcotyr3/bin/gmx_mpi
Data prefix:  /vol0005/mdt3/data/ra000020/u10016/benchpark.llvm/workspace/spack/opt/spack/linux-rhel8-a64fx/clang-17.0.2/gromacs-main-ew2exh627pcc3nd2yzntr3qr2wcotyr3
Working dir:  /vol0005/mdt3/data/ra000020/u10016/benchpark.llvm/workspace/gromacs/openmp/RCCS-Fugaku-Fujitsu-A64FX-TofuD/workspace/experiments/gromacs/water_gmx50_adac/gromacs_water_gmx50_adac_size1536_dlbno_pinoff_targetcpu_maxh0.05_nsteps1000_nstlist200_npme0
Command line:
  gmx_mpi mdrun -resethway -noconfout -dlb no -pin off -nb cpu -pme auto -bonded cpu -update cpu -maxh 0.05 -nsteps 1000 -notunepme -nstlist 200 -npme 0 -v -s exp_input.tpr


-------------------------------------------------------
Program:     gmx mdrun, version 2025-spack-dev-20240522-e0c89b3
Source file: src/gromacs/commandline/cmdlineparser.cpp (line 271)
Function:    void gmx::CommandLineParser::parse(int *, char **)
MPI rank:    0 (out of 8)

Error in user input:
Invalid command-line options
  In command-line option -s
    File 'exp_input.tpr' does not exist or is not accessible.
    The file could not be opened.
      Reason: No such file or directory
      (call to fopen() returned error code 2)