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IDRE does not own a license for CASTEP

Groups interested in running CASTEP on the Hoffman2 cluster need to purchase a valid license through BIOVIA Material studio.

How to Run CASTEP

Input

You can use any text editor to make the appropriate input files for CASTEP.

How to Run CASTEP in Batch

How to Run CASTEP from the UCLA Grid Portal

See How to Run an Application from the UCLA Grid Portal

How to Run CASTEP from the Cluster Login Node using the Queue Scripts

The easiest way to run CASTEP in batch from the login node is to use the queue scripts. See Running a Batch Job for a discussion of the queue scripts and how they are used.

The following queue scripts are available for CASTEP:

castep.q.multithread
Runs multi-threaded.
castep.q.parallel
Runs in parallel.
castep.q.serial
Runs in serial.

How to Run CASTEP from the Cluster Login Node Using UGE Commands

See Running a Batch Job for guidelines to follow to create the required UGE command file. Alternatively, you could create an UGE command file with the queue script listed above. After saving the command file, you can modify it if necessary. See Commonly-Used UGE Commands for a list of the most commonly used UGE commands.

How to Run CASTEP Interactively

How to Run CASTEP Interactively from the UCLA Grid Portal

See How to Run an Application from the UCLA Grid Portal

How to Run CASTEP Interactively from the Cluster Login Node

To run CASTEP interactively you must use qrsh to obtain an interactive session.

At the compute node shell prompt, enter:

module load castep
castep

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