Job Control tab

CASTEP calculations run in the background on a server using the gateway. The Job Control tab allows you to select a server for the CASTEP calculation and to control some aspects of how the calculation will be performed.

The options specified on the Job Control tab only apply to new jobs. They do not affect jobs that are already running.

Gateway location: Select a server for the CASTEP calculation from the list of available server machines. You can add servers to the list using the Server Console.

Queue: Specify the queue to which the job will be submitted. Select the desired queue from the dropdown list, which displays the available queues on the chosen gateway. See Working with queues for additional details.

For 3DEXPERIENCE Cloud jobs you cannot specify a Queue or choose a value for the Run in parallel on number of cores. Instead, select the Category for the job, these options automatically determine the number of cores to use for the job.

Category: For 3DEXPERIENCE jobs, select the compute power to use.

Job description: Specify the name to be used to identify the job.

A default job description is automatically assigned. An alternative description can be chosen by unchecking the Automatic checkbox and entering the new name in the Job description text box.

Do not use this field for Properties task since in this case CASTEP Analysis will not be able to associate results files with the original structure.

Automatic: When checked, indicates that a job description will be selected automatically. Default = checked.

Run in parallel on: Indicates that the job will be run on the selected gateway using the specified number of computer cores. The text to the right of the Run in parallel on control indicates the maximum number of cores available on the selected gateway.

It is recommended to use the number of cores which is commensurate with the number of k-points in the calculation. You can determine the number of k-points by using the Display points... button on the k-points tab of the CASTEP Electronic Options dialog.

Using up to: Specify the maximum number of threads allowed to be used by each MPI process. If the number of threads is greater than 1, the hybrid OpenMP/MPI parallelization will be invoked. The actual number of threads in use will depend on the details of the hardware configuration and the queuing system setup. For example, under with some queuing systems you can set up the gateway to guarantee exclusive use of nodes when number of threads is greater than 1.

This functionality is available only on Linux gateways. To ensure it works as expected when a gateway is using a queuing system, check that the queuing system is set up consistently. See Working with queues for additional details.

Hybrid OpenMP/MPI parallelization can substantially decrease the amount of memory required for a job (though it could somewhat decrease speed).

Runtime optimization: Specify the strategy used to balance memory use and speed during the calculation. Available options are:

Default - Balance speed and memory use. Wavefunction coefficients for all k-points in a calculation will be kept in memory during, rather than be paged to disk. Some large work arrays will be paged to disk.
Memory - Minimize memory use. All wavefunctions and large work arrays are paged to disk.
Speed - Maximize speed. No paging to disk.

This option does not apply to calculations using the nonlocal exchange correlation potential. In this case paging does not save any memory and Speed optimization is enforced.

More...: Provides access to the CASTEP Job Control Options dialog which allows you to set additional options associated with monitoring and controlling the results of a CASTEP calculation.

Access methods

Menu	Modules \| CASTEP \| Calculation \| Job Control
Toolbar	\| Calculation \| Job Control

Job Control tab

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