CASTEP/en

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

• CASTEP User Documentation