Pittsburgh Supercomputing Center 

Advancing the state-of-the-art in high-performance computing,
communications and data analytics.

#!/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

Publications

Spring2015 cover

View all PSC publications

PSC Fall2014 cover PSC Spring2014cPSC2013 covers web 

Subscriptions: You can receive PSC news releases via e-mail. Send a blank e-mail to psc-wire-join@psc.edu.