Pittsburgh Supercomputing Center 

Advancing the state-of-the-art in high-performance computing,
communications and data analytics.

#! /bin/csh  
#PBS -l ncpus=16 
#PBS -N nwchem
#PBS -l walltime=30:00
#PBS -j oe
# make the module command available source /usr/share/modules/init/csh
# load the nwchem module module load nwchem set echo

# go to the directory from where you submitted the job. It is assumed that all input files are in that directory cd $PBS_O_WORKDIR

# print the directory name where the job is running echo $PBS_O_WORKDIR
# run the job using mpi. Here the input file is s2.nw and the output file is s2.out.
# Change the name of the input and output files according to your needs. mpirun -np $PBS_NCPUS nwchem s2.nw > $PBS_O_WORKDIR/s2.out