#!/bin/bash
#SBATCH --job-name=atlas-si-relax
#SBATCH --nodes=1
#SBATCH --ntasks=4
#SBATCH --cpus-per-task=1
#SBATCH --time=00:20:00
#SBATCH --output=_out.%j.log
#SBATCH --error=_err.%j.log
unset DISPLAY XAUTHORITY
ulimit -s unlimited
ulimit -c 0
export OMP_NUM_THREADS=1
export OPENBLAS_NUM_THREADS=1
export MKL_NUM_THREADS=1
cd "$SLURM_SUBMIT_DIR"
/usr/bin/mpirun --bind-to none -np 4 <qe_bin>/pw.x -in relax.in > relax.out 2> relax.err