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

On Bugaboo, the ESPRESSO executables should be on the default command PATH.

Examples, pseudopotentials, and documentation are in /usr/local/espresso .

Running Quantum ESPRESSO on Checkers

Version 4.1.2 of Quantum ESPRESSO has been installed in /global/software/espresso-4.1.2. Psuedopotentials are available in /global/software/espresso-4.1.2/pseudo. Examples, taken from Quantum ESPRESSO 4.1.1, are in /global/software/espresso-4.1.2/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-4.1.2/bin/pw.x

Running Quantum ESPRESSO on Matrix

A sample job script for running an MPI program on Matrix is available in the parallel programming documentation.

The MPI version of the software has been built in the directory /usr/apps/src/espresso/espresso-4.0.3. To simplify calling the programs in this software suite, add the directory /usr/apps/src/espresso/espresso-4.0.3/bin directory to the PATH environment variable:

For bash shell users:

export PATH=${PATH}:/usr/apps/src/espresso/espresso-4.0.3/bin

and for tcsh users:

setenv PATH ${PATH}:/usr/apps/src/espresso/espresso-4.0.3/bin

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

Running Quantum ESPRESSO on Robson

Add /usr/local/espresso/bin to the PATH environment variable:

For bash shell users:

export PATH=${PATH}:/usr/local/espresso/bin

and for tcsh users:

setenv PATH ${PATH}:/usr/local/espresso/bin

There are two versions of each program installed in that directory: <program>.x is the serial version, whereas <program>-mpi is the parallel (MPI) version.

Note that pw-mpi program assumes that standard input is redirected for all processes, not just for rank 0. This is not guaranteed by the MPI standard and fails on Robson. You must use the "-input inputfile" argument for the MPI version on Robson. For example:

mpiexec -machinefile $PBS_NODEFILE -n $PBS_NCPUS \
-path "/usr/local/espresso/bin:$PATH" pw-mpi -input pw.inp