#!/bin/bash
#SBATCH --job-name=thermo_final
#SBATCH --partition=rome
#SBATCH --nodes=1
#SBATCH --ntasks=32   
#SBATCH --time=1
0:00:00
#SBATCH --output=thermo_result.out

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

cd $SLURM_SUBMIT_DIR

mpirun -np $SLURM_NTASKS thermo_pw.x -in thermo_control