#!/bin/bash -l

#$ -pe omp 1         # Request one CPU core.
#$ -l gpus=1         # Request 1 GPU. This is number of GPU devided by number of CPU cores.
#$ -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 cuda 5.0 module
module load cuda/5.0   # Load nwchem 6.6 module

mpirun -np 1 nwchem tce_cuda.nw  # Run nwchem for the input file *.nw with one CPU core and one GPU.