Pittsburgh Supercomputing Center 

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

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

set echo

# move to  directory from where job was submitted
# input files are there
cd $PBS_O_WORKDIR

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

# load the default amber module
# it is amber12 in this case
module load amber

#run my executable
mpirun -np $PBS_NCPUS pmemd.MPI  -p prmtop -c inpcrd -i md.in -O