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  

More on CPMD

Sample job for blacklight

Documentation

See the CPMD web site.

User Information

PSC Passwords

Connect to PSC systems:

PSC Policies

For technical questions:
Call the PSC hotline: 412-268-6350 / 800-221-1641 or mail to remarks@psc.edu.

Other services PSC provides:

Advanced Networking: High-speed network design, testing and tuning

3ROX: High-speed network access

Biomedical Applications: Computational biomedical research and training