#!/bin/bash
#SBATCH --job-name=atlas-al-nvt-cg
#SBATCH --nodes=1
#SBATCH --ntasks=16
#SBATCH --cpus-per-task=1
#SBATCH --time=01:00:00
#SBATCH --output=_out.%j.log
#SBATCH --error=_err.%j.log
ulimit -s unlimited
ulimit -l unlimited
source /opt/intel/oneapi/setvars.sh
export OMP_NUM_THREADS=1
cd "$SLURM_SUBMIT_DIR"
set -e
mpirun -np 16 <qe_bin>/pw.x -nk 8 -in al.md.in > al.md.out 2> al.md.err