CASTEP calculations run in the background on a server via 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.
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.
Optimize number of cores on the fly: When checked the most efficient number of cores for the job, up to the specified number of cores, will be determined prior to the calculation and used. In a multipart job, for example that includes geometry optimization and a subsequent phonon calculation, the calculated optimal number of cores will in general be different for different parts of the run.
Runtime optimization: Specify the strategy used to balance memory use and speed during the calculation. Available options are:
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.
|Menu||Modules | CASTEP | Calculation | Job Control|
|Toolbar||| Calculation | Job Control|
CASTEP Calculation dialog
CASTEP Job Control Options dialog