NWCHEM

1. ! /bin/bash
2. queue system setup:
3. pe request
4. $ -pe n0 4

1. MPI

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 name_of_job.nw >& name_of_job.out