Quantum ESPRESSO

Last Update: 27 Novt. 2024

QUANTUM ESPRESSO is a computational environment that integrates opensource codes for electric-structure calculations and materials modeling at the nanoscale.

Quantum ESPRESSO

Available users

Kyushu Univ. users	Academic users	Non-academic users
OK	OK	OK

Module

Module name	Version
qe	7.3.1

Refer to the following page for the usage of modules:
Module usage

Usage

Setup Environment (module)

$ module load intel
$ module load impi
$ module load qe

Execution

QUANTUM ESPRESSO should be executed as a batch job. Following example shows the script of the job that uses 1 node with 16 processes times 2 threads.
The input file is graphene.in.

#!/bin/bash

#PJM -L rscgrp=a-batch
#PJM -L node=1
#PJM --mpi proc=16
#PJM -L elapse=2:00:00
#PJM -j

module load intel
module load impi
module load mpi-fftw
module load qe
export OMP_NUM_THREADS=2

mpiexec pw.x -inp graphene.in