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Quantum ESPRESSO/PWscf

Description

Quantum ESPRESSO is an integrated suite of computer codes for electronic structure calculations and materials modeling at the nanoscale. It builds on the electronic structure codes PWscf, PHONON, CP90, FPMD, and Wannier.  It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

How to Access Quantum ESPRESSO

NERSC uses modules to manage access to software. To use the default version of Espresso, type:

% module avail espresso

% module load espresso/version

Using Quantum ESPRESSO on a Cray System

There are two ways of running Quantum ESPRESSO on a Cray system: submitting a batch job, or running interactively in an interactive batch session.

Sample batch script to run Quantum ESPRESSO on Cori:

#!/bin/bash -l
#SBATCH -p debug
#SBATCH -N 2
#SBATCH -t 00:20:00
#SBATCH -J my_job
export OMP_NUM_THREADS=1
module load espresso
srun -n 64 -c 1 pw.x < test.in

Pay close to attention to the fact that we explicitly set OMP_NUM_THREADS=1 when running in pure MPI mode. This is optimal when intending to run with only MPI tasks.

Then submit the job script using the sbatch command, e.g., assuming the job script name is test_espresso.pbs:

% sbatch test_espresso.sl

Documentation

Quantum ESPRESSO Online Manual

Compilation Instructions

Some advanced users may be interested in tweaking the Quantum ESPRESSO build parameters and building QE themselves in their own directory. In order to aid in this process, and to provide a greater degree of transparency, the build instructions for the QE module are listed below. The following procedure was used to build Quantum ESPRESSO 5.0.0 on Hopper. In the root QE do:

% cp /usr/common/usg/espresso/5.0.0/make.sys .

% make

Availability

PackagePlatformCategoryVersionModuleInstall DateDate Made Default
Quantum ESPRESSO cori applications/ material sciences 5.2.0 espresso/5.2.0 2015-09-24 2015-09-24
Quantum ESPRESSO cori applications/ material sciences 5.2.1 espresso/5.2.1 2016-01-16 2016-06-29
Quantum ESPRESSO cori applications/ material sciences 5.4.0 espresso/5.4.0 2016-06-29 2016-06-29
Quantum ESPRESSO cori applications/ material sciences 5.4.0-comp espresso/5.4.0-comp 2016-08-05 2016-08-05
Quantum ESPRESSO cori applications/ material sciences 5.4.0-dfti espresso/5.4.0-dfti 2016-08-05
Quantum ESPRESSO edison applications/ material sciences 5.0.0 espresso/5.0.0 2013-04-02
Quantum ESPRESSO edison applications/ material sciences 5.0.2 espresso/5.0.2 2013-01-22 2013-01-22
Quantum ESPRESSO edison applications/ material sciences 5.0.2-2 espresso/5.0.2-2 2013-03-15
Quantum ESPRESSO edison applications/ material sciences 5.0.3 espresso/5.0.3 2013-05-10
Quantum ESPRESSO edison applications/ material sciences 5.0.3-2 espresso/5.0.3-2 2013-08-02 2014-06-26
Quantum ESPRESSO edison applications/ material sciences 5.1 espresso/5.1 2014-10-10
Quantum ESPRESSO edison applications/ material sciences 5.1.1 espresso/5.1.1 2014-11-24
Quantum ESPRESSO edison applications/ material sciences 5.1.2 espresso/5.1.2 2015-03-12
Quantum ESPRESSO edison applications/ material sciences 5.2.0 espresso/5.2.0 2015-07-03
Quantum ESPRESSO edison applications/ material sciences 5.4.0 espresso/5.4.0 2016-05-27
Quantum ESPRESSO edison applications/ material sciences 5.4.0-debug espresso/5.4.0-debug 2016-06-29