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.
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 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
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
#!/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
To launch into execution, issue the command: