NWCHEM: Difference between revisions
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NWChem Script |
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#! /bin/bash | |||
# queue system setup: | |||
# pe request | |||
#$ -pe n0 4 | |||
#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 | |||
Revision as of 11:31, 1 October 2007
- ! /bin/bash
- queue system setup:
- pe request
- $ -pe n0 4
- 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