#!/bin/bash
#SBATCH -J lammps-py         # Job name
#SBATCH --nodes=1            # 
#SBATCH --ntasks-per-node=8  # tasks to run per node
#SBATCH --cpus-per-task=1    # processors core per task
#SBATCH -p dev
#SBATCH --time=00:10:00
#SBATCH --account=scw1057    # project account code

module purge
module load lammps-python/20180822-cpu-python3.7.0

NNODES=$SLURM_NNODES
NCPUS=$SLURM_NTASKS
PPN=$SLURM_NTASKS_PER_NODE

MYPATH=`pwd`
WDPATH=/scratch/$USER/lammps.$SLURM_JOBID

mkdir ${WDPATH}
# copy files down onto /scratch
cp * ${WDPATH}
cd ${WDPATH}

mpirun -n ${NCPUS} python3 input.py > test.log

mv ${WDPATH} ${MYPATH}