#!/bin/bash
#SBATCH --export=ALL
#SBATCH --account=che-701
#SBATCH --nodes 1
#SBATCH --ntasks-per-node 36
#SBATCH --cpus-per-task 2
#SBATCH --mem 150000
#SBATCH --time 72:00:00
#SBATCH --qos che-701
#SBATCH -J HSM_PBE

module purge
module load gcc/11.3.0
module load openmpi/4.1.3
module load cp2k/9.1-mpi-openmp-plumed
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export CRAY_CUDA_MPS=1
ulimit -s unlimited

srun cp2k.psmp -i FAPbI_HMS_4x4x4.in -o FAPbI_HMS_4x4x4.out