Pittsburgh Supercomputing Center

AMBER job script for salk

#!/bin/csh
#PBS -l ncpus=8
#PBS -N amber10.out
#PBS -l walltime=30:00
#PBS -j oe
#PBS -q batch

set echo

# start accounting
ja

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


#run my executable
mpirun -np 8 /usr/local/packages/AMBER10/pmemd  -p prmtop -c inpcrd -i mdin -O 

# get accounting report
ja -cshlt

Last Updated on Friday, 11 November 2011 12:11