#!/bin/bash
#SBATCH --export=ALL
#SBATCH --account=che-701
#SBATCH --nodes 1
#SBATCH --ntasks-per-node 36
#SBATCH --cpus-per-task 1
#SBATCH --mem 190000
#SBATCH --time 01:00:00
#SBATCH --job-name 2x2x2_FAPbI3_ENERGY
#SBATCH --qos che-701

module purge
module load gcc/11.3.0  openmpi/4.1.3
module load cp2k/9.1-mpi-openmp-plumed
export OMP_NUM_THREADS=1
export PATH=$LAMMPS_ROOT/bin:$PATH
export LD_LIBRARY_PATH=$LAMMPS_ROOT/lib64:$LD_LIBRARY_PATH

srun cp2k.psmp -i FAPbI3_ENERGY.in -o FAPbI3_ENERGY.out