CASTEP

CASTEP is popular software package for calculating electronic properties of matter using density functional theory (DFT) methods. For usage instructions and tutorials, please see the official documentation.

Available versions on Aire

CASTEP 25.12 is available on Aire. There are two builds, depending on whether the user requires serial or parallel (threaded and MPI) execution:

For serial use:

castep/25.12/gcc-13.2.0_cuda-12.6.2_fftw-3.3.10_openblas-0.3.28

For parallel/MPI use:

castep/25.12/gcc-13.2.0_cuda-12.6.2_fftw-3.3.10_openmpi-5.0.6_openblas-0.3.28

How to load this module

module load castep/25.12/gcc-13.2.0_cuda-12.6.2_fftw-3.3.10_openblas-0.3.28

The module system automatically loads required dependencies.

How to submit a job

Serial Job

#!/bin/bash
#SBATCH --job-name=simple_serial_job
#SBATCH --time=01:00:00
#SBATCH --mem=1G
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=1


module load castep/25.12/gcc-13.2.0_cuda-12.6.2_fftw-3.3.10_openblas-0.3.28

# Run the job
castep.serial input_files

Parallel Job

Requesting 4 cores on a single node:

#!/bin/bash

#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --time=00:10:00
#SBATCH --job-name=CASTEP

module purge
module load castep

# Run the job
mpirun castep.mpi input_files

Requesting all cores across two nodes:

#!/bin/bash

#SBATCH --nodes=1
#SBATCH --ntasks-per-node=168
#SBATCH --time=00:10:00
#SBATCH --job-name=CASTEP

module purge
module load castep

# Run the job
mpirun castep.mpi input_files

Note that multi-node jobs must use all cores on the requested nodes.