#!/bin/bash
#SBATCH -o %x.e%j
#SBATCH -e %x.e%j.err
#SBATCH -N 1        ## --nodes=
#SBATCH -n 16
#SBATCH -c 1        ## --cpus-per-task=
#SBATCH -t 24:00:00
#SBATCH -p AMG
#SBATCH --mem-per-cpu=7gb

export OMP_NUM_THREADS="'${SLURM_CPUS_PER_TASK:-1}'"

echo 'JOB_NAME' $SLURM_JOB_NAME
echo 'JOB_ID' $SLURM_JOB_ID
echo 'JOB_CPUS_PER_NODE' $SLURM_JOB_CPUS_PER_NODE
echo 'CPUS_PER_TASK' $SLURM_CPUS_PER_TASK
echo 'OMP_NUM_THREADS' $OMP_NUM_THREADS$
hostname
date

module load Compiler/Intel/18u4 Q-Ch/LAMMPS/19Sep2019/intel/2018u4

export LAMMPS_POTENTIALS=~/lammps/_res

cd ~/lammps

mpirun -np ${SLURM_NTASKS} lammps -sf opt -pk omp ${OMP_NUM_THREADS} -in $SLURM_JOB_NAME.lam -log $SLURM_JOB_NAME.out >$SLURM_JOB_NAME.stdout

date
rm -f ~/$SLURM_JOB_NAME.e$SLURM_JOB_ID.err