Pittsburgh Supercomputing Center 

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

#!/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

Stay Connected

Stay Connected with PSC!

facebook 32 twitter 32 google-Plus-icon