CASTEP

Overview

CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of material proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra.

Versions 17.2 and 18.1 are available on the CSF. These versions were compiled using Intel MKL (for FFT and MATHLIBS) and the ‘BUILD=fast’ option. The MPI version was compiled with OpenMPI 3.1.3. The code was compiled with multiple code paths allowing optimised usage on Ivybridge, Broadwell, Haswell and Skylake hardware.

Restrictions on use

CASTEP is protected by a unix group. Only users who belong to a research group which has been granted a license by STFC may be added to the unix group.

Licenses are normally in the name of the Project Investigator or Head of a research group. Every user of the research group who wishes to use the software must be registered against their groups license in the STFC database.

It is not necessary for users to sign the license, but they must abide by all 3 associated license documents when using the software. Copies are available on the CASTEP website.

To get access to the software on the CSF we will need proof that your group has a license and that you are registered against that license at STFC. Please email its-ri-team@manchester.ac.uk with your details and we will confirm when access has been granted.

Set up procedure

To access the software you must first load the appropriate modulefile. NOTE we now recommend you load module files in your batch script.

Running the application

Please do not run CASTEP on the login node. Jobs should be submitted to the compute nodes via batch.

Serial batch job submission

Load the modulefiles:

module load apps/intel-17.0/castep/17.2
module load apps/intel-17.0/castep/18.1
module load apps/intel-19.1/castep/19.11

The software will use an appropriate level of optimization for the node it is running on. For example, if the CSF places your job on one of the newer Haswell or Broadwell nodes then up to AVX2 optimization can be used. If it lands on a Ivybridge node then up to AVX optimization will be used. Otherwise default SSE4.2 optimzation will be used.

Write a job submission script, for example:

#!/bin/bash --login
#$ -cwd
module load apps/intel-17.0/castep/18.1

castep.serial myinput

Submit the jobscript using:
qsub scriptname

Parallel batch job submission

SMP (single node) – maximum of 32 cores

Write a job submission script, for example:

#!/bin/bash --login
#$ -cwd
### Request the SMP pe and number of cores
#$ -pe smp.pe 12
module load apps/intel-17.0/castep/18.1
mpirun -n $NSLOTS castep.mpi myinput

Submit the jobscript using:
qsub scriptname

More than 48 cores, but a multiple of 24

Write a job submission script, for example:

#!/bin/bash --login
#$ -cwd
#$ -pe mpi-24-ib.pe 48

mpirun -n $NSLOTS castep.mpi myinput

Submit the jobscript using:
qsub scriptname

Pseudopotentials

The pseudopotentials supplied with castep can be found in:

$CASTEP_HOME/Pseudopotentials

Further info

has documentation, tutorials and information on workshops.

Updates

None.

Last modified on February 8, 2022 at 1:42 pm by Daniel Corbett