#!/bin/bash
#SBATCH --job-name=QE-7.4.1-case
#SBATCH --partition=batch
#SBATCH --nodes=1
#SBATCH --ntasks=20
#SBATCH --time=20:00

ulimit -s unlimited 

module load gcc/15 openmpi
module load quantum-espresso

export ESPRESSO_PSEUDO=$PWD

echo "running the geometry relaxation for CO...\c"
echo "Run starts :  `date +'%Y-%m-%d %H:%M:%S:%N '` "
echo "Running Quantum Espresso with" $SLURM_NTASKS "MPI tasks"

time mpirun -n $SLURM_NTASKS pw.x -i *.in > output.log

echo "Run ends : `date +'%Y-%m-%d %H:%M:%S:%N '` "