Protein Constant pH Simulations - Job Settings Dialog Box

Protein Constant pH Simulations - Job Settings Dialog Box Features

• Job section
• Job name text box
• Host option menu
• Total N GPUs text box
• Action buttons

Job section

This section provides options for controlling various aspects of the running of the job.

Job name text box

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

Choose a GPU host for the job. This option menu displays all the GPU hosts defined in the $SCHRODINGER/schrodinger.hosts file, with the number of GPUs available on the host in parentheses.

If the host has more than one GPU, the GPUs are assigned automatically by the scheduler. You cannot assign individual GPUs to run a job.

Total N GPUs text box

Specify the maximum number of GPUs to use to run the subjobs. The maximum number is limited by the number of GPU units on the host you choose.

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.