CASTEP

This article is a draft

This is not a complete article: This is a draft, a work in progress that is intended to be published into an article, which may or may not be ready for inclusion in the main wiki. It should not necessarily be considered factual or authoritative.

Installing CASTEP

For example, with version 20.11:

1. You must get the archive file that contains the installer; this file should be named CASTEP-20.11.tar.gz.
2. Upload the CASTEP-20.11.tar.gz file to your /home/$USER folder on the cluster you intend to use.
3. On the cluster, run the command:

[name@server ~]$ eb CASTEP-20.11-iofbf-2020a.eb --sourcepath=$HOME --disable-enforce-checksums

Once this command has completed, log out from the cluster and log back in.

Using CASTEP

You should be able to load the module with:

[name@server ~]$ module load castep

On a compute node, the CASTEP executable can be used like an MPI application:

[name@server ~]$ srun castep.mpi seedname

Where input files would be seedname.cell and seedname.param (i.e. "seedname" could be a different name).

Reference

• Tutorials - Running CASTEP