#!/bin/bash
#SBATCH --job-name=Quantum-Espresso
#SBATCH --partition=rome
#SBATCH --nodes=1
#SBATCH --ntasks=8            
#SBATCH --time=10:00:00        
#SBATCH --output=result.out

ulimit -s unlimited

module purge
module load gcc/15.2.0 openmpi
module load quantum-espresso/7.5


cd $SLURM_SUBMIT_DIR
export ESPRESSO_PSEUDO=../../pseudo


echo "Run starts : $(date +'%Y-%m-%d %H:%M:%S')"
mpirun -np $SLURM_NTASKS pw.x -in *.in > CuO_output.log

echo "Run finished : $(date +'%Y-%m-%d %H:%M:%S')"