#!/bin/bash
#SBATCH -J 5HT2c   # Job nme
#SBATCH -p normal         # Queue type
#SBATCH -o 5HT2c_error
#SBATCH -N 1              # Total number of nodes requested (numb jobs) max 256
#SBATCH -n 16             # Total number of mpi tasks requested (numb jobs times 16) max 4000
#SBATCH -t 2:30:00       # Run time (hh:mm:ss) max 48:00:00 (08:00:00 per run)
#SBATCH --mail-user=dznt@iup.edu
#SBATCH --mail-type=fail
#SBATCH --mail-type=end

module load intel/14.0.1.106
module load mvapich2/2.0b
module load rosetta

ibrun ${TACC_ROSETTA_BIN}/rosetta_scripts.mpiomp.linuxiccrelease -database ${TACC_ROSETTA_DATABASE} @rosetta.options &>> rosetta.log
rosetta --thread threading5HT2c.txt --target 5HT2cfasta.txt --template 3PBL.pdb  --out 5HT2c.pdb --log 5HT2c.log