Tabulated potentials+MPI

User discussions
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1

GROMACS modification: No

I understand that Gromacs no longer supports user-defined tabulated potentials. Going back to version 2018.8, I find that I am able to use tabulated potentials if (and only if?) I use the group cut-off method. However, this method is incompatible with mpi, making parallelization impossible. I intend to study large systems using custom tabulated potentials, so mpi is an absolute requirement. Is there an older version in which parallelized simulations with tabulated potentials is possible?

Thanks in advance!

2

Hi,
Tabulated potentials (or group cutoff scheme) and MPI should work together in 2018 (as far as I recall, but I may be wrong). The only issue I can think is that maybe it is necessary to copy in advance the table files on the different nodes, since mdrun may not be able to carry the information between nodes.

regards
Alessandra