Introduction

Quantum ESPRESSO is a suite of programs for electronic structure and materials modelling. Among other things, it includes PWscf.

A few points about using Quantum ESPRESSO on various WestGrid systems are given below.  Please write to support@westgrid.ca if you have questions about running this software on WestGrid machines. 

Like other jobs on WestGrid systems, Quantum ESPRESSO jobs are run by submitting an appropriate script for batch scheduling using the qsub command. See documentation on running batch jobs for more information.

Running Quantum ESPRESSO on Bugaboo and Snowpatch

On Bugaboo and Snowpatch, the most recent ESPRESSO executables should be on the default command PATH.  There are older versions in /usr/local/espresso-4.x.x.  Pseudopotentials are in /usr/local/espresso/pseudo_library.

Examples and documentation are in subdirectories of /usr/local/espresso-4.1.2 .

Running Quantum ESPRESSO on Checkers

Version 4.3 of Quantum ESPRESSO has been installed in /global/software/espresso-4.3. Psuedopotentials are available in /global/software/espresso-4.3/pseudo. Examples are in /global/software/espresso-4.3/examples.

On Checkers, the ESPRESSO executables are not on the default command PATH, so, you can either modify your PATH variable or use the full path when running ESPRESSO commands.  For example, to run the parallel version of pw.x, include the following line in your batch job script:

mpiexec  /global/software/espresso-4.3/bin/pw.x

Running Quantum ESPRESSO on Orcinus

Version 4.1.2 of Quantum ESPRESSO has been built with Intel compilers and Open MPI libraries and installed in /global/software/espresso-4.1.2. Psuedopotentials are available in /global/software/espresso-4.1.2/pseudo. 

A minimal bash job script for running Quantum ESPRESSO on Orcinus is:

#!/bin/bash
#PBS -S /bin/bash
 
module load intel
PW="/global/software/espresso-4.1.2/bin/pw.x"
 
cd $PBS_O_WORKDIR
 
NC=`/bin/awk 'END {print NR}' $PBS_NODEFILE`
 
mpiexec -np $NC ${PW} -input ./input

Updated 2011-09-12.