Monday, 19 March 2007

how to run parallel dlpoly job on clustervision

#!/bin/bash
#$ -cwd
#$ -v MPI_HOME
#$ -N jobname
#$ -pe mpich_mx 4
export MYAPP=/usr/local/bin/DLPOLY.X
export MPICH_PROCESS_GROUP=no
. /etc/profile.d/modules.sh
module add mx pgi mpich/mx/pgi
/usr/local/Cluster-Apps/mpich/mx/pgi/64/1.2.6..0.94/bin/mpirun -np $NSLOTS -machinefile $TMPDIR/machines $MYAPP

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