wiki.chpc.ac.za

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Please find below the scheduler script for dl_poly version 2:

#!/bin/sh
###These lines are for PBSpro
#PBS -N nkwe.job
#PBS -l select=2:ncpus=12:mpiprocs=12:jobtype=dell,place=free:group=nodetype:excl
#PBS -l walltime=1:00:00
#PBS -q workq
#PBS -m be
#PBS -o /lustre/SCRATCH5/users/nmonama/dlpoly-test/intelmpi/stdout
#PBS -e /lustre/SCRATCH5/users/nmonama/dlpoly-test/intelmpi/stderr
#PBS -V
source /etc/profile.d/modules.sh
module add intel-XE/13.0
cd $PBS_O_WORKDIR
exe=/opt/gridware/applications/dlpoly/dlpoly_intel/DLPOLY_2.20.DELL.IMPI.X
##### Running commands
nproc=`cat $PBS_NODEFILE | wc -l`
mpirun -np $nproc $exe