Known working configuration for Perlmutter? Mpich

[etpalmer63]

Hi,

I was wondering if there is a known working configuration for installing and running on Perlmutter at NERSC? Is anyone currently doing this? Is there a recommended version to run? Also, does NWChem run with MPICH?

Thanks!

Erik

[dmejiar]

Hi @etpalmer63 , if you do not have a locally modified version, then you could use shifter images and avoid the compilation step altogether. Please look at NWChem.
You will find an example SLURM script for PERLMUTTER for version 7.0.2

And yes, NWChem can run with MPICH

[jeffhammond]

It works fine. You can use Intel, GCC, and NVHPC compilers at least. I do not know if Cray Fortran compiles NWChem correctly or not.

The only interesting choice is ARMCI_NETWORK. You should probably use MPI-PR although I regularly use ARMCI (i.e. ARMCI-MPI). Other ARMCI options are unlikely to work better than these.

You should always use Cray MPI, which is based on MPICH.

[etpalmer63]

Thanks for the fast responses! I was able to confirm that the script with Shifter for Perlmutter GPU was working.

Thanks again for everyone's help!