Hello,
I downloaded (“cloned“) the most recent git version of gromacs and regression-tests. The GROMACS build with regression testst was done using recent OpenMPI.
I Iaunched all tests,including regression, via “make check”, on 8 threads.
And got errors in regression tests, like
Abnormal return value for '/cvmfs/hybrilit.jinr.ru/sw/slc7_x86-64/openmpi/v5.0.3_gcc1230/bin/mpiexec -np 8 -wdir /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs/build_openmpi_gnu/tests/complex/tip4p gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in tip4p for tip4p
The crucial message is in mdrun.out files :
--------------------------------------------------------------------------
A request was made to bind to that would result in binding more
processes than cpus available in your allocation:
Application: gmx_mpi
#processes: 8
Binding policy: CORE
You can override this protection by adding the "overload-allowed"
option to your binding directive.
--------------------------------------------------------------------------
How to tell “make check“ to use additional flags for mpiexec, please ?