CREST - Job Settings Dialog Box
The Job Settings dialog box is used to specify settings that are used when starting jobs from Maestro. Settings are stored for each application (with a few exceptions).
To open this dialog box, click the Job Settings button in the Job Toolbar,
or click the arrow next to this button and choose Job Settings.
- Features
- Additional Resources
CREST - Job Settings Dialog Box Features
Output section
This section provides options for handling the output of the job.
- Incorporate option menu
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Choose the manner in which the structural and property results of the calculation are incorporated into the project. The menu can have one or more of the following options:
- Append new entries as a new group
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Each structure in the output file is added to the project as a new entry, and the entries are grouped. The group name is set to the name of the file from which the entries were read, minus the extension. This is the default option.
- Append new entries in place
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Each new entry is added to the project immediately below its source entry, i.e. the entry that was used as input for the job. If there is no source entry, the new entry is added to the end of the entry list in the project as an individual entry.
- Do not incorporate
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No change is made to the project when the job is complete. This option is always present on the menu.
The choice that you make from this menu is persistent for a given job type: the next time you run a job of that type, the incorporation mode that you last used is the default mode. The incorporation mode is stored as a preference by Maestro, so the choice persists across Maestro sessions.
Job section
This section provides options for controlling various aspects of the running of the job.
- Job text box
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Enter a name for the job. Job names cannot contain spaces or nonprinting characters.
When a job is started, a subdirectory of the working directory is created using the job name (depending on the application), for writing job files in. Job files are named with the job name as the first part (stem or prefix) of the file names.
The initial name shown is a standard name for the application, which might include calculation settings. A standard name that contains settings is updated when the settings change. You can modify a standard name; if you do and it still retains some settings, the name is updated if the settings change. You can also replace the entire job name.
When a standard name or modified standard name is used, the job name is made unique by appending an integer. This is done by checking for job directories or files in the current working directory. However, if you replace the job name to create a custom job name, the name might no longer be unique, and it is not automatically made unique. In that case, a warning is posted before any files are overwritten.
After a job is submitted, a new job name is automatically created for the next job from the current job name, by appending an integer or incrementing the integer. This is done for custom job names as well as standard or modified names.
- Host option menu
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The Host menu displays all the hosts defined in the $SCHRODINGER/schrodinger.hosts file, with the number of CPUs available on the host in parentheses. To run the selected job on a remote host, choose the host from this menu.
The host localhost means the host on which you are running Maestro.
SCHRODINGER_NICEenvironment variable (see Job Control Environment Variables (JOB CONTROL IS DEPRECATED)).
Action buttons
There are several actions you can take after making settings, by clicking one of these buttons:
- Run—Save the settings for this job type, and start the current job. If a job requires a GPU host but no GPU host is available in the hosts file, this button is disabled.
- OK—Save the settings for this job type, but do not start the job.
- Cancel—Discard the changes made to the settings.
The Help button is also in this set.