#!/bin/bash

#SBATCH -p TEST
#SBATCH --job-name=monomerbhptrestart
#SBATCH -n16 -N1
##SBATCH --mail-type=FAIL # Receive an email if your job fails
##SBATCH --time=5-00:00:00

echo "Time: `date`" > jobnumber

echo $SLURM_NTASKS > nodes.info
srun hostname >> nodes.info
echo $USER >> nodes.info
pwd >> nodes.info

module purge # unload all modules from user's environment.
module load gcc/7.5.0
module load mpi/openmpi/gnu7/4.1.0

mpirun /sharedscratch/nn320/softwarewales/GMIN/builds/gfortran_amber12_mpi/A12GMIN > output

echo Finished at `date` >> jobnumber