Singularity Recipe for NWChem

This repo contains recipes to run NWChem within a Singularity container, which can be built using Singularity Hub

Versions:

• 6.6 - NWChem with OpenMPI installed via EPEL

How to Use:

You need to have openmpi v1 installed on your local machine (via yum or as a module). Testing was performed with openmpi 1.10.6.

Run example:

mpirun -np 2 singularity run shub://ResearchIT/nwchem:6.6-openmpi test.nw

Alternative method:

use the provided bash wrapper and module file to use the nwchem singularity container like a standard module (this assumes you have a singularity/2.4 and openmpi/1 modules)

e.g.

module load nwchem/6.6

mpirun -np 2 nwchem test.nw