[gmx-developers] Install both MPI and non-MPI GROMACS in a single location ?

Eric Irrgang ericirrgang at gmail.com
Fri May 7 18:36:52 CEST 2021

This installation mode appears to be somewhat common, but it is not actively tested in GROMACS development, and occasionally breaks because GROMACS developers are not thinking about such installations.

> and it is up to the user to load the right module (and sometimes swap it in the middle of a script).

Can you clarify the use case? Under what circumstance would it be necessary to switch between MPI and non-MPI builds in the middle of a script?

If both builds are needed, why not make two separate packages or modules and load both?

Thank you for sharing your insight.


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