The ARCHER2 Service is not yet available. This documentation is in development.

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 properties of materials 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.


CASTEP is only available to users who have a valid CASTEP licence.

If you have a CASTEP licence and wish to have access to CASTEP on ARCHER2, please make a request via the SAFE, see:

Please have your license details to hand.

Running parallel CASTEP jobs

The following script will run a CASTEP job using 2 nodes (256 cores). it assumes that the input files have the file stem text_calc.


# Request 2 nodes with 128 MPI tasks per node for 20 minutes
# Replace [budget code] below with your account code,
# e.g. '--account=t01'

#SBATCH --job-name=CASTEP
#SBATCH --nodes=2
#SBATCH --tasks-per-node=128
#SBATCH --cpus-per-task=1
#SBATCH --time=00:20:00

#SBATCH --partition=standard
#SBATCH --qos=standard

#SBATCH --account=[budget code]
#SBATCH --partition=standard
#SBATCH --qos=standard

# Load the CASTEP module, avoid any unintentional OpenMP threading by
# setting OMP_NUM_THREADS, and launch the code.
module load castep
srun -cpu-bind=cores castep.mpi test_calc

Hints and Tips


We will add information on running CASTEP efficiently on ARCHER2 as it becomes available.

Compiling CASTEP

The latest instructions for building CASTEP on ARCHER2 may be found in the GitHub repository of build instructions: