CASTEP

This site replaces the former Compute Canada documentation site, and is now being managed by the Digital Research Alliance of Canada.

Ce site remplace l'ancien site de documentation de Calcul Canada et est maintenant géré par l'Alliance de recherche numérique du Canada.

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Installing CASTEP

For example, with version 20.11:

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

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).