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

gilles at rist.or.jp gilles at rist.or.jp
Sat May 8 06:16:25 CEST 2021

Thanks Erik,

> 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 

Some users, probably an old habit, do the pre/post processing with gmx 
and the computation with gmx_mpi

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

I was afraid spack and/or module would not accept loading two modules (
conflict because of the same app),
but it is not the case. Also, since the Spack community did not like 
that idea (https://github.com/spack/spack/pull/23489) , I will drop it 
and instead suggest users to load two modules!



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