Exemple de Script slurm de Job Quantum Espresso

#!/bin/bash

#SBATCH --account=<group>
#SBATCH --partition=std
## Resource Request
#SBATCH --nodes=1
#SBATCH --ntasks=8
#SBATCH --cpus-per-task=1
#SBATCH --ntasks-per-node=8
#SBATCH --time=0-10:00:00

# Set the file for output (stdout)
#SBATCH --output=slurm-%x.%N.%j.out 

# Set the file for error log (stderr)
#SBATCH --error=slurm-%x.%N.%j.err 

# Load the modules
module purge
module load qe/oneapi/2023.0.0/7.2

export OMP_NUM_THREADS=1
export MKL_NUM_HTREADS=1

unset I_MPI_PMI_LIBRARY

ulimit -s unlimited

mpirun -n $SLURM_NTASKS -ppn $SLURM_NTASKS_PER_NODE pp.x < Input.in > Output.out