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How to Run CP2K

Input

You can use any text editor to make the appropriate input files for CP2K.

How to Run CP2K in Batch

To Run CP2K from the UCLA Grid Portal

See How to Run an Application from the UCLA Grid Portal

To Run CP2K from the Cluster Login Node using the Queue Scripts

The easiest way to run CP2K 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 CP2K:

cp2k.q
Asks you whether you want to run in parallel or serial.
cp2k.q.parallel
Runs in parallel
cp2k.q.serial
Runs in serial

How to Run CP2K 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 one of the queue scripts 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 CP2K Interactively

How to Run CP2K Interactively from the UCLA Grid Portal

See How to Run an Application from the UCLA Grid Portal

How to Run CP2K Interactively from the Cluster Login Node

To run CP2K interactively you must first obtain one or more interactive nodes with qrsh. Once you obtain an interactive node, enter:

/u/local/apps/cp2k/current/parallel/cp2k.popt

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