NWCHEM

#! /bin/bash
# queue system setup:
# pe request
#$ -pe n0 4

#MPI INTEL
export MPIDIR=/opt/intel/mpi/
export PATH=$MPIDIR:$MPIDIR/bin:$PATH
export LD_LIBRARY_PATH=$MPIDIR/lib
export P4_RSHCOMMAND=rsh
export MACHINEFILE=$TMPDIR/machines
export NCPUS=4

cd /home/abraga/TESTS

/opt/intel/mpi/bin/mpirun -np $NCPUS -machinefile $MACHINEFILE /opt/nwchem/bin/nwchem job.nw >& job.out