NWChem
Load mpi
module load mpi/openmpi-x86_64
and execute
nwchem_openmpi
Use NWChem with ase
If you use virtual environments:
cd ~/.virtualenvs/virtual_env_name/bin/
and edit the postactivate file by inserting
export ASE_NWCHEM_COMMAND="mpirun -np "$(nproc)" --oversubscribe nwchem_openmpi PREFIX.nwi > PREFIX.nwo"
