NWCHEM: Difference between revisions
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NWChem Script |
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#! /bin/bash | #! /bin/bash | ||
# queue system setup: | # queue system setup: | ||
# pe request | # pe request | ||
#$ -pe n0 4 | #$ -pe n0 4 | ||
#MPI | #MPI INTEL | ||
export MPIDIR=/opt/intel/mpi/ | export MPIDIR=/opt/intel/mpi/ | ||
export PATH=$MPIDIR:$MPIDIR/bin:$PATH | export PATH=$MPIDIR:$MPIDIR/bin:$PATH | ||
export LD_LIBRARY_PATH=$MPIDIR/lib | export LD_LIBRARY_PATH=$MPIDIR/lib | ||
export P4_RSHCOMMAND=rsh | export P4_RSHCOMMAND=rsh | ||
export MACHINEFILE=$TMPDIR/machines | export MACHINEFILE=$TMPDIR/machines | ||
export NCPUS=4 | export NCPUS=4 | ||
cd /home/abraga/TESTS | cd /home/abraga/TESTS | ||
/opt/intel/mpi/bin/mpirun -np $NCPUS -machinefile $MACHINEFILE /opt/nwchem/bin/nwchem | /opt/intel/mpi/bin/mpirun -np $NCPUS -machinefile $MACHINEFILE /opt/nwchem/bin/nwchem job.nw >& job.out | ||
Revision as of 11:36, 1 October 2007
#! /bin/bash # queue system setup: # pe request #$ -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