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.
Using CASTEP on ARCHER2
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.
Note on using Relativistic J-dependent pseudopotentials
These pseudopotentials cannot be generated on the fly by CASTEP and so are available in the following directory on ARCHER2:
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
#!/bin/bash # Request 2 nodes with 128 MPI tasks per node for 20 minutes #SBATCH --job-name=CASTEP #SBATCH --nodes=2 #SBATCH --ntasks-per-node=128 #SBATCH --cpus-per-task=1 #SBATCH --time=00:20:00 # Replace [budget code] below with your project code (e.g. t01) #SBATCH --account=[budget code] #SBATCH --partition=standard #SBATCH --qos=standard # Ensure the cpus-per-task option is propagated to srun commands export SRUN_CPUS_PER_TASK=$SLURM_CPUS_PER_TASK # Load the CASTEP module, avoid any unintentional OpenMP threading by # setting OMP_NUM_THREADS, and launch the code. module load castep export OMP_NUM_THREADS=1 srun --distribution=block:block --hint=nomultithread castep.mpi test_calc
Using serial CASTEP tools
Serial CASTEP tools are available in the standard CASTEP module.
The latest instructions for building CASTEP on ARCHER2 may be found in the GitHub repository of build instructions: