CASTEP: Difference between revisions
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[[Category:Software]][[Category:ComputationalChemistry]] | |||
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==Installing CASTEP== | ==Installing CASTEP== <!--T:1--> | ||
For example, with version <code>20.11</code>: | For example, with version <code>20.11</code>: | ||
# You must [http://www.castep.org/ | # You must [http://www.castep.org/get_castep '''get the archive file that contains the installer''']; this file should be named <code>CASTEP-20.11.tar.gz</code>. | ||
# Upload the <code>CASTEP-20.11.tar.gz</code> file to your <code>/home/$USER</code> folder on the cluster you intend to use. | # Upload the <code>CASTEP-20.11.tar.gz</code> file to your <code>/home/$USER</code> folder on the cluster you intend to use. | ||
# On the cluster, run the command: | # On the cluster, run the command: | ||
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[name@server ~]$ eb CASTEP-20.11-iofbf-2020a.eb --sourcepath=$HOME --disable-enforce-checksums | [name@server ~]$ eb CASTEP-20.11-iofbf-2020a.eb --sourcepath=$HOME --disable-enforce-checksums | ||
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<!--T:2--> | |||
Once this command has completed, log out from the cluster and log back in. | Once this command has completed, log out from the cluster and log back in. | ||
==Using CASTEP== | ==Using CASTEP== <!--T:3--> | ||
You should be able to load the module with: | You should be able to load the module with: | ||
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[name@server ~]$ module load castep | [name@server ~]$ module load castep | ||
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<!--T:4--> | |||
On a compute node, the CASTEP executable can be used like an [[Running_jobs#MPI_job|MPI application]]: | On a compute node, the CASTEP executable can be used like an [[Running_jobs#MPI_job|MPI application]]: | ||
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[name@server ~]$ srun castep.mpi seedname | [name@server ~]$ srun castep.mpi seedname | ||
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<!--T:5--> | |||
Where input files would be <code>seedname.cell</code> and <code>seedname.param</code> (i.e. "seedname" could be a different name). | Where input files would be <code>seedname.cell</code> and <code>seedname.param</code> (i.e. "seedname" could be a different name). | ||
==Reference== | ==Reference== <!--T:6--> | ||
* [ | * [https://castep-docs.github.io/castep-docs/ CASTEP User Documentation] | ||
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Latest revision as of 21:55, 4 November 2024
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).