Quantum Espresso

If you are a windows user – please ensure you create your jobscript ON THE CSF directly using gedit. This will prevent your job going into error (Eqw). Text files created on windows have hidden characters that linux cannot read. For further information please see the guide to using the system from windows, in particular the section about text & batch submission script files.

Overview

Quantum Espresso is a suite of applications for performing electronic structure calculations using Density Functional Theory (DFT). At its core are two principal applications, PWscf and CP, for performing plane wave self-consistent field calculations and Carr-Parrinello molecular dynamics respectively. There are also applications for studying properties such as phonons and excitation spectra, as well as chemical reaction pathways.

Set up procedure

module load apps/intel-17.0/quantum-espresso/6.4
module load apps/intel-18.0/quantum-espresso/6.7

Running the application

Serial batch job submission

The following batch script will launch a serial job and run the PWscf application, pw.x:

#!/bin/bash --login
#$ -cwd               # App will run from current directory

module load apps/intel-18.0/quantum-espresso/6.7

pw.x myqejob.in > myqejob.out

Submit the job to the queue by running qsub jobscript.sh, where jobscript.sh is the name of your batch script.

Single node parallel batch job submission (2-32 cores)

The following batch script will request 8 cores and again run pw.x. To use multiple processes we need to launch the application with mpirun:

#!/bin/bash --login
#$ -cwd               # App will run from current directory
#$ -pe smp.pe 8       # Request 8 cores

module load apps/intel-18.0/quantum-espresso/6.7

mpirun pw.x myqejob.in > myqejob.out # No need to specify -np, mpirun will detect this

Again submit the job to the queue by running qsub jobscript.sh, where jobscript.sh is the name of your batch script.

Multi-node parallel batch job submission (multiples of 24 cores, minimum 48)

Large DFT jobs can be very demanding, requiring the aggregate CPU resources and RAM of multiple nodes. The application is launched in exactly the same manner as before, but this time we request the mpi-24-ib.pe parallel environment:

#!/bin/bash --login
#$ -cwd                # App will run from current directory
#$ -pe mpi-24-ib.pe 48 # Request 48 cores (2 nodes)

module load apps/intel-18.0/quantum-espresso/6.7

mpirun pw.x myqejob.in > myqejob.out # No need to specify -np, mpirun will detect this

Once again submit the job to the queue by running qsub jobscript.sh, where jobscript.sh is the name of your batch script.

Further info

Updates

None.

Last modified on January 22, 2024 at 5:34 pm by George Leaver