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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 Hopper:

#PBS -N myjob
#PBS -q regular
#PBS -l mppwidth=16
#PBS -l walltime=8:00:00
#PBS -j oe
#PBS -V

cd $PBS_O_WORKDIR
module load espresso

aprun -n 16 pw.x < test.in > test.out

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

% qsub test_espresso.pbs

To run Quantum ESPRESSO interactively on Hopper

To request an interactive batch session, issue the command (e.g., requesting 16 PEs):

% qsub -I -V -q interactive -l mppwidth=16

When the batch session is returned to you,issue the following commands:

% cd $PBS_O_WORKDIR
% module load espresso
% aprun -n 16 pw.x < test.in > test.out

Sample batch script to run the hybrid (MPI+OpenMP) Quantum ESPRESSO on Hopper

Quantum ESPRESSO has OpenMP implemented in the code, users are encouraged to use the hybrid code to get the performance benefits from utilizing OpenMP on Hopper. We recommend low threads counts (eg., 2 or 3) for the best performance. More performance results for the hybrid Quantum ESPRESSO code can be found here. Sample job script is as follows:

#!/bin/bash -l
#PBS -l mppwidth=288,walltime=00:30:00
#PBS -q debug
#PBS -j oe
#PBS -V

cd $PBS_O_WORKDIR
module load espresso
export OMP_NUM_THREADS=2

aprun -n144 -N12 -d2 pw.x < test.in > test.out

Using Quantum ESPRESSO on Carver

Sample batch script for Carver:

#PBS -l nodes=2:ppn=2,walltime=0:03:00
#PBS -N vasptest
#PBS -o job.out
#PBS -e job.err
#PBS -q debug
#PBS -V

cd $PBS_O_WORKDIR
module load espresso

mpirun -np 16 pw.x < test.in > test.out

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 carver applications/ material sciences 4.1.2 espresso/4.1.2 2010-03-13 2010-03-14
Quantum ESPRESSO carver applications/ material sciences 4.2.1 espresso/4.2.1 2010-12-01 2011-03-22
Quantum ESPRESSO carver applications/ material sciences 4.3.2 espresso/4.3.2 2012-01-10
Quantum ESPRESSO carver applications/ material sciences 5.0.0 espresso/5.0.0 2012-05-29
Quantum ESPRESSO carver applications/ material sciences 5.0.2-2 espresso/5.0.2-2 2013-07-30
Quantum ESPRESSO carver applications/ material sciences 5.0.3.matgen espresso/5.0.3.matgen 2014-03-12
Quantum ESPRESSO carver applications/ material sciences 5.0.3.matgen.orig espresso/5.0.3.matgen.orig 2014-08-11
Quantum ESPRESSO carver applications/ material sciences 5.0.3.matgen.sl5 espresso/5.0.3.matgen.sl5 2014-08-08
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 hopper applications/ material sciences 4.2.1 espresso/4.2.1 2010-11-01 2010-11-01
Quantum ESPRESSO hopper applications/ material sciences 4.3.2 espresso/4.3.2 2012-01-10
Quantum ESPRESSO hopper applications/ material sciences 4.3.2 espresso_ccm/4.3.2 2012-04-04 2012-04-04
Quantum ESPRESSO hopper applications/ material sciences 4.3.2-2 espresso/4.3.2-2 2012-01-10
Quantum ESPRESSO hopper applications/ material sciences 5.0.0 espresso/5.0.0 2012-05-25
Quantum ESPRESSO hopper applications/ material sciences 5.0.2 espresso/5.0.2 2012-11-30
Quantum ESPRESSO hopper applications/ material sciences 5.0.3 espresso/5.0.3 2013-05-10
Quantum ESPRESSO hopper applications/ material sciences 5.1 espresso/5.1 2014-10-10
Quantum ESPRESSO hopper applications/ material sciences 5.1.1 espresso/5.1.1 2014-11-24