CPMD job script for blacklight 

#!/bin/csh
#PBS -l ncpus=16
#PBS -q debug 
#PBS -l walltime=15:00
#PBS -o cpmd.out
#PBS -j oe

#-- turn on echo
set echo

#-- set up module command, then load cpmd module
 source /usr/share/modules/init/csh
 module load cpmd

cd $PBS_O_WORKDIR

#--- create scratch directory and copy input files to it.
setenv CPMD_SCRATCH $SCRATCH/cpmd
mkdir $CPMD_SCRATCH 
cp inp* $CPMD_SCRATCH
cp H_MT_PBE $CPMD_SCRATCH 
cp O_MT_PBE $CPMD_SCRATCH 

#--- move to scratch directory
cd $CPMD_SCRATCH

#--- Run the Code
mpirun -np $PBS_NCPUS dplace -s1 cpmd.x inp-1 > $PBS_O_WORKDIR/out.1
mpirun -np $PBS_NCPUS dplace -s1 cpmd.x inp-2 > $PBS_O_WORKDIR/out.2
Last Updated on Friday, 11 November 2011 12:11  

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Sample job for blacklight

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