The CASTEP installations are generally maintained by Weine Olovsson (email@example.com).
"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."
To use the NSC installations one needs to be covered by a valid license, for more information see this link.
A minimum batch script for running CASTEP looks e.g. like this:
#!/bin/bash #SBATCH -n 32 #SBATCH -t 12:00:00 #SBATCH -J jobname #SBATCH -A SNIC-xxx-yyy module load CASTEP/19.1.1-nsc1-intel-2018b mpprun castep.mpi jobname