GROMACS version: 2024.1
GROMACS modification: No
I am running a tune_pme analysis with Gromacs 2024.1 version with the following command:
gmx tune_pme -mdrun ‘gmx_mpi mdrun’ -np 4 -dlb yes -s equil.tpr -nocheck -nolaunch -steps 2000 -resetstep 1000 -ntpr 4 -r 2 -min 0.0 -max 0.5
Gromacs reports a fatal error: Need an MPI-enabled version of mdrun. This one
(gmx_mpi mdrun)
seems to have been compiled without MPI support
But this version of Gromacs has been compiled with that support, as I far as I can see from the benchtest.log file:
Command line:
gmx_mpi mdrun -version -maxh 0.001
GROMACS version: 2024.1
Precision: mixed
Memory model: 64 bit
MPI library: MPI
MPI library version: Open MPI v4.1.6, package: Open MPI
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 128)
GPU support: disabled
The same tune_pme command line worked previously for Gromacs v. 2021 and 2023. Has anything changed in the way tune_pme is run? Thank you.