NWCHEM: Difference between revisions

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Replacing page with ' == NWChem =='
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  #! /bin/bash
  == NWChem ==
# 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

Revision as of 11:37, 1 October 2007

== NWChem ==
Retrieved from "http://usrc.iciq.cat/wiki/index.php?title=NWCHEM&oldid=777"