Quantum espresso/Parallel

For parallel Quantum ESPRESSO jobs, you need to prefix the binary with the mpirun command:

sbatch --ntasks=X [Slurm options] --wrap="mpirun BINARY [Quantum ESPRESSO options] -i test.in > test.out"

Please note that you do not need to set the -np for the mpirun command, as the batch system will set it automatically to the value that you have specified for the -n option for the sbatch command. In addition to requesting multiple cores and using the mpirun command, you also need to specify the number of cores to the Quantum ESPRESSO executable. A typical submission command for a parallel job could look like

sbatch --ntask=4 --time=4:00:00 --mem-per-cpu=2g --wrap="mpirun pw.x -procs 4 -i test.in > test.out"