CASTEP

Introduction

CASTEP is an electronic structure materials modelling code based on density functional theory (DFT), with functionality including geometry optimization molecular dynamics, phonons, NMR chemical shifts and much more.

Warning

While the use of CASTEP is free for University researchers, you still require a licence to run it. Licensing information can be found here: http://www.castep.org/CASTEP/GettingCASTEP

Once you have a valid licence, you need to request access via this form: https://www.arc.ox.ac.uk/restricted-licence-software-applications to request access on ARC.

The guide shows how to:

• prepare a CASTEP job submission script and

• submit and run a CASTEP job.

Module information:

module use /apps/common/private/modules
module spider castep

    Versions:
       CASTEP/16.11-info
       CASTEP/16.11-intel-2020a
       CASTEP/21.1.1-foss-2019b
       CASTEP/21.1.1-intel-2021b
       CASTEP/21.11-info

Note

The modules with the suffix -info should not be loaded.

Running a CASTEP job

Here is an example of how to run the Crambin example (part of the CASTEP benchmarks http://www.castep.org/CASTEP/Crambin ) on a cluster node.

An example submission script would look as follows - create a file named run-castep.sh containing:

#!/bin/bash

#SBATCH --clusters=arc
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=48
#SBATCH --time=00:10:00
#SBATCH --job-name=CASTEP
#SBATCH --partition=devel

module purge

module use /apps/common/private/modules
module load CASTEP/21.1.1-intel-2021b


mpirun castep.mpi crambin

The script requires two nodes (48 cores per node) and launches CASTEP taking the input from the file crambin.cell

To launch into execution, issue the command:

sbatch run-castep.sh