CASTEP

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:

Version

Load Command

serial

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

parallel

module load 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 submit a job#

Serial jobs#

#!/bin/bash
#SBATCH --job-name=castep_serial_job
#SBATCH --time=01:00:00
#SBATCH --mem=1G
#SBATCH --nodes=1
#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 jobs#

Requesting 8 cores on a single node:

#!/bin/bash
#SBATCH --job-name=castep_threaded_job
#SBATCH --time=01:00:00
#SBATCH --mem=16G
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8

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

# Run the job
mpirun castep.mpi input_files

Requesting all cores and memory across two nodes:

#!/bin/bash
#SBATCH --job-name=castep_mpi_job
#SBATCH --time=01:00:00
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=168

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

# Run the job
mpirun castep.mpi input_files

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

Contents