#!/bin/bash -l

#$ -pe mpi_16_tasks_per_node 32   # Request two 16-core nodes.
#$ -l h_rt=12:00:00               # Request wall time in the format of hh:mm:ss.
#$ -N nwchem_test                 # Give a job name.

module load nwchem/6.6    # Load nwchem 6.6 module

mpirun -np $NSLOTS nwchem 3carbo.nw   # run nwchem for the input file *.nw using the requested cores.