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 --tasks-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 # Setup the batch environment module load epcc-job-env # 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
We also provide a set of CASTEP tools compiled for serial use on the login
nodes or in job submission scripts. You can access these through the
module load castep-tools
The latest instructions for building CASTEP on ARCHER2 may be found in the GitHub repository of build instructions: