Submitting a Nwchem Job to SGE

There are currently three different NWChem versions available to CRC users. Currently, the default is nwchem/5.1-ompi and it is loaded automatically whenever module load nwchem is invoked.


The following are the different versions available to CRC users:

  1. nwchem/5.1-ompi
  2. nwchem/6.1-ompi (default)


Here is an example of a submission script using nwchem/6.1-ompi with 12 processors:

#!/bin/csh
#$ -N nwchem_job_name
#$ -pe mpi-12 12
#$ -M afs_id@nd.edu
#$ -m ae
#$ -q long

module load nwchem/6.1-ompi

# Allocate sufficient MPI Buffer space
setenv P4_GLOBMEMSIZE 41943040

mpirun -np $NSLOTS nwchem your_input_file


For further information, please consult the NWChem documentation: http://www.emsl.pnl.gov/docs/nwchem/nwchem.html