#!/bin/tcsh

# Instructions for new Lightningsmp Cluster users:
#  To use this script:
#   1) Save this script as a file named myscript on Lightningsmp.its
#   2) On lightningsmp, Issue                   
#       qsub myscript    to submit the job 
#        Use qstat -a to see job status, 
#         Use qdel jobname to delete one of your jobs
#         jobnames are of the form 1234.hpc4smp 

###########################################
# Output goes to file BATCH_OUTPUT.
# Error output goes to file BATCH_ERRORS.
# If you want the output to go to another file, change BATCH_OUTPUT 
# or BATCH_ERRORS in the following lines to the full path of that file. 

#PBS  -o BATCH_OUTPUT 
#PBS  -e BATCH_ERRORS 

#PBS -lvmem=64GB,pmem=4Gb,mem=128Gb,nodes=2:ppn=16:ib,cput=768:00:00,walltime=24:00:00

# Change to directory from which qsub command was issued 
   cd /work/chem_eng3/erkelly/TUTself/PRODhateyou

mpirun -np 32 $AMBERHOME/exe/sander.MPI -O -i prod.in -p 3OGP.prmtop -c 3OGP_equil.rst -o 3OGP_prod.out -r 3OGP_prod.rst -x 3OGP_prod.mdcrd