CASTEP: Difference between revisions
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(Based on the Materials Studio page and one OTRS ticket) |
(Note - usage examples were not tested) |
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{{Draft}} | {{Draft}} | ||
== Installing CASTEP | ==Installing CASTEP== | ||
For example, with version <code>20.11</code>: | |||
[name@server ~]$ eb CASTEP- | # You must [http://www.castep.org/CASTEP/GettingCASTEP '''get the archive file that contains the installer''']; this file should be named <code>CASTEP-20.11.tar.gz</code>. | ||
Once this command has completed, log out from the cluster and log back in. You should | # Upload the <code>CASTEP-20.11.tar.gz</code> file to your <code>/home/$USER</code> folder on the cluster you intend to use. | ||
# On the cluster, run the command: | |||
[name@server ~]$ 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 | [name@server ~]$ module load castep | ||
On a compute node, the CASTEP executable can be used like an [[Advanced_MPI_scheduling|MPI application]]: | |||
[name@server ~]$ srun castep.mpi seedname | |||
Where input files would be <code>seedname.cell</code> and <code>seedname.param</code> (i.e. "seedname" could be a different name). | |||
==Reference== | |||
* [http://www.castep.org/Tutorials/runningcastep Tutorials - Running CASTEP] | |||
Revision as of 22:01, 13 June 2022
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:
- 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.gzfile to your/home/$USERfolder on the cluster you intend to use. - On the cluster, run the command:
[name@server ~]$ 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).