CASTEP
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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. |
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=$HOME --disable-enforce-checksums
Once this command has completed, log out from the cluster and log back in.
Using CASTEP
You should be able to load the module with:
[name@server ~]$ 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).