Quantum ESPRESSO

Notitle

Quantum ESPRESSO is an integrated suite for quantum chemistry methods of electronic-structure calculation and materials modelling at the nanoscale. It is based on density-functional theory, plane waves basis sets, and pseudopotentials.

Quantum ESPRESSO is available as a module on Apocrita. Currently only an MPI build is available.

Usage

To run the latest installed version of Quantum ESPRESSO, simply load the qe module:

module load qe

Using ${TMPDIR}

${TMPDIR} is set by the scheduler to a local node disk which is significantly faster than using GPFS. Quantum Espresso has high I/O usage so it will benefit from using the local storage for temporary space.

This can be done by setting the ESPRESSO_TMPDIR to ${TMPDIR}.

Example job

Parallel job

Here is an example job running on 2 nxv nodes.

#!/bin/sh
#$ -cwd
#$ -j y
#$ -pe parallel 64
#$ -l h_rt=10:0:0
#$ -l infiniband=nxv

module load qe
export ESPRESSO_TMPDIR=${TMPDIR}
mpirun -np 64 pw.x < qe.in

References