Quantum ESPRESSO on WestGrid Systems

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 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 Grex

On Grex, both the recent release, Version 5.0, and the latest stable release, Version 4.3.2, of the Quantum ESPRESSO suite of programs have been installed. The code was compiled with Intel version 12.1 compilers, Open MPI 1.4.3 and the Intel Math Kernel Library (MKL).

The code, is installed under /global/software/espresso-4.3-intel-ompi and /global/software/espresso-5.0-intel-ompi/espresso-5.0, respectively. For documentation, pseudopotentials, tests and examples, please look in subdirectories there.  For the 4.3.2 version, some additional, optional packages have been installed: GIPAW (NMR, ESR) and NEB (transition state/reaction path optimizations). The 5.0 version has NEB and XSpectra but misses the atomic code and the VDW code because they are unstable in this version. Both versions have the GUI (pwgui program) installed.

The executable paths and shared libraries required to run the code are initialized using module commands:

module load espresso/4.3.2

or

module load espresso/5.0

Note that these ESPRESSO modules load compiler and MPI modules, as well as the Tcl module that is requied for the GUI automatically. Running ESPRESSO in batch mode is similar to the detailed description for the Orcinus cluster (see below). One difference is that we do not have ESPRESSO in the default path so it is recommended to use the above mentioned module commands in your scripts.  For more information on using modules on WestGrid systems, click here.

Running Quantum ESPRESSO on Orcinus

Version 4.1.2

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 basic 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"
export ESPRESSO_PSEUDO="/global/software/espresso-4.1.2/pseudo"

cd $PBS_O_WORKDIR

echo "Current working directory is `pwd`"
echo "PBS_NODEFILE is:"
cat $PBS_NODEFILE
 
NC=`/bin/awk 'END {print NR}' $PBS_NODEFILE`
echo "Running on $NC cores."
echo "Starting $PW at `date`"

mpiexec -n $NC ${PW} -input ./input

echo "Finished with exit code $? at `date`"

Version 4.3.2

Version 4.3.2 of Quantum ESPRESSO has been built with Intel 12.1 compilers, along with MKL 1.3 and Open MPI 1.4.4 libraries and installed in /global/software/espresso-4.3.2. Psuedopotentials are available in /global/software/espresso-4.3.2/pseudo.

Please note that you should use

module load intel-2011

in your script instead of the module load intel that was used with version 4.1.2.  Also, not that the binaries in /global/software/espresso-4.3.2/bin have a prefix, qe_, so, for example, instead of pw.x, use qe_pw.x .  Here is a sample job script incorporating those features.

#!/bin/bash
#PBS -S /bin/bash
 
module load intel-2011

PW="/global/software/espresso-4.3.2/bin/qe_pw.x"
export ESPRESSO_PSEUDO="/global/software/espresso-4.3.2/pseudo"
 
cd $PBS_O_WORKDIR

echo "Current working directory is `pwd`"
echo "PBS_NODEFILE is:"
cat $PBS_NODEFILE
 
NC=`/bin/awk 'END {print NR}' $PBS_NODEFILE`
echo "Running on $NC cores."
echo "Starting $PW at `date`"

mpiexec -n $NC ${PW} -input ./input

echo "Finished with exit code $? at `date`"

If using the graphical user interface, pwgui, found in /global/software/espresso-4.3.2/PWgui-4.3, you should initialize your environment using:

module load activeTcl

 


Updated 2012-07-20.