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

[Åke Sandgren]

It's quite safe, we have mpi/nompi x double/single builds all in one
installdir.

On 4/27/21 11:35 AM, Gilles Gouaillardet wrote:
> Dear GROMACS developers,
> 
> 
> On Fugaku (and many more supercomputers), GROMACS is installed via Spack.
> 
> End users generally use the MPI version for their jobs (e.g. cmake
> -DGMX_MPI=ON) but sometimes
> 
> prefer the serial version (e.g. -DGMX_MPI=OFF) for pre/post processing
> and/or single node thread-MPI.
> 
> 
> From a Spack usage point of view, it means two variants of GROMACS have
> to be installed
> 
>  - spack install gromacs +mpi
> 
>  - spack install gromacs -mpi
> 
> and it is up to the user to load the right module (and sometimes swap it
> in the middle of a script).
> 
> 
> This is in my opinion not very user friendly and error prone.
> 
> 
> I noted the serial and parallel variants generate different binaries
> (e.g. gmx_mpi vs gmx)
> 
> and common files (e.g. in the share directory), so I built a prototype
> recipe in which
> 
> both variants end up in the same spack module.
> 
> 
> Before submitting it upstream, I would like to have your feedback as
> GROMACS developers:
> 
> Is it safe to install both serial and parallel variants of GROMACS in
> the same prefix?
> 
> 
> 
> Cheers,
> 
> 
> Gilles
> 
> 

-- 
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se   Phone: +46 90 7866134 Fax: +46 90-580 14
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se