#!/bin/bash
#SBATCH -N 6
#SBATCH --tasks-per-node=32
#SBATCH -t 08-00
#SBATCH -o %x.%j.out
#SBATCH -e %x.%j.err
#SBATCH --job-name test_run
#SBATCH --no-requeue
#SBATCH -C "[ib1|ib2|ib3|ib4]"

ulimit -s unlimited
export OMP_NUM_THREADS=1
source /scratch/vshenoy1/vinayak/polaron_study/cp2k-2022.2/tools/toolchain/install/setup
mpirun /scratch/vshenoy1/vinayak/polaron_study/cp2k-2022.2/exe/local/cp2k.psmp -i BiVO4_MD.inp > output.out
