# Run sander job on 4cpu (2x2 redfish)
#PBS -l nodes=2:ppn=2
#PBS -l walltime=4:00:00
#PBS -l cput=16:00:00
#PBS -j oe
setenv LAMHOME /redfish/applications/case/mpi/lam/intel-8.0
setenv AMBERHOME /redfish/applications/case/amber8_lam_mpi/
setenv PATH /redfish/applications/case/mpi/lam/intel-8.0/bin:$PATH

#CHANGE THIS LINE TO POINT TO WHERE YOUR CALCULATION FILES ARE:
cd /redfish/people/userid/directory_for_calculation

setenv LAMRSH "rsh"
echo "NODES ALLOCATED = $PBS_NODEFILE"
cat $PBS_NODEFILE
lamboot -s $PBS_NODEFILE
lamnodes

#IF YOU CHANGE THE NUMBER OF CPUS REQUESTED DON'T FORGET TO CHANGE THE -np x BELOW:
mpirun -np 4 $AMBERHOME/exe/sander -i ../mdin -o jac.out.4proc -c ../inpcrd.equil -r restrt -p ../prmtop

lamhalt
echo "DONE"