Pittsburgh Supercomputing Center

AMBER job script for blacklight

#!/bin/csh
#PBS -l ncpus=16
#PBS -l walltime=30:00
#PBS -o amber.out
#PBS -j oe
#PBS -q batch

set echo

# start accounting
ja

#move to  directory where input files are
cd $HOME/amber

# set up the module command
source /usr/share/modules/init/csh

# load the amber module
module load amber

#run my executable
mpirun -np 8 pmemd.MPI  -p prmtop -c inpcrd -i mdin -O 

# get accounting report
ja -cshlt

Last Updated on Friday, 11 November 2011 12:11