#!/bin/bash -l

# Batch script to run an MPI parallel Rosetta job on Legion
# under SGE with OpenMPI.

# 1. Force bash as the executing shell.
#$ -S /bin/bash

# 2. Request 72 hour of wallclock time (format hours:minutes:seconds).
#$ -l h_rt=48:0:0

# 3. Request 2 gigabyte of RAM per process.
#$ -l mem=2G

# 5. Set the name of the job.
#$ -N name_20150108_ddg_monomer_8398mutants_D1A

# 6. Select the OpenMPI parallel environment and 12 processes.
#$ -pe openmpi 2

#$ -wd /home/ucbechz/Scratch/20150108_MPI_test/output/results/D1A

# 8. Setup Rosetta enviornment
module unload compilers
module unload mpi/qlogic/1.2.7/intel
module unload mkl/10.2.5/035
module load compilers/gnu/4.6.3
module load atlas/3.8.3/gnu.4.6.3
module load python/2.6.9/gnu.4.6.3
module load mpi/openmpi/1.6.5/gnu.4.6.3
module load rosetta/2014.34.57213-MPI

cd $TMPDIR

gerun ddg_monomer.mpi.linuxgccrelease @ /home/ucbechz/Scratch/20150108_MPI_test/input/options/D1A.options > ddg.log

tar zcvf $HOME/Scratch/20150108_MPI_test/output/results/D1A/files_from_job_$JOB_ID.tar.gz $TMPDIR