CASTEP

From the CASTEP website http://www.castep.org

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.

Access to CASTEP on CSD3

CASTEP is a commercial code, requiring a valid licence. If you do have a vaild licence, email support@hpc.cam.ac.uk who will be able to add you to the user group on the system.

Running CASTEP on CSD3

Running CASTEP will require a simple script:

#!/bin/bash
#SBATCH -A MYACCOUNT
#SBATCH -p skylake
#SBATCH -N 2
#SBATCH -n 64
#SBATCH -t 02:00:00

module purge
module load rhel7/default-peta4 castep

mpirun castep problemname

which can be submitted to the queue with sbatch from the same directory as the problemname.param and problemname.cell input files. This will run on two nodes in pure MPI mode up to a limit of 2 hours. To run on more nodes the -N and -n options should be adjusted and the timelimit can be changed with -t.