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

[Eric Irrgang]

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.

Best,
Eric