#!/bin/bash
#SBATCH --job-name=string_DFTB3
#SBATCH --output=%j.out
#SBATCH --error=%j.err
#SBATCH --ntasks=48
#SBATCH --cpus-per-task=1

ulimit -s unlimited
module purge
module load gcc/7.2.0 openmpi/2.0.2 mkl/2017.4 amber/18 #adapt it accordingly to you amber installation
export I_MPI_COMPATIBILITY=3



DIR=$(pwd)
rm -rf results
mkdir results

srun sander.MPI -ng 48 -groupfile ${DIR}/string.groupfile