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4.3.3 Submitting a PQS job

Tutorial 3.3 Submitting a PQS job

Step 7
Submit the PQS job.

Once the input has been prepared select the Calculation→Submit Parallel Job menu item, Figure .

Note: The CalculationSubmit Parallel Job menu item is only active in parallel installations of the PQS ab initio package. If you do not have a QuantumCube $^{TM}$ or other parallel system, this option will be greyed out and the job will have to be submitted in serial mode; however, all the jobs in this example have been run in advance, and all output files should be available to you in the TUTORIAL/EXAMPLE3 directory on the PQSMOL CD, so there is no need to actually run the job.

Parallel Job Submission dialog

The Job Submission window will appear (Figure ). The job is being submitted to the parallel SGE job queue. The job submission script appears in the large window and requires two user-supplied entries; the job name (F-anthracene) and the number of processors (in this case 4). Pressing the Submit Job button will send the script to the job queue.

At this point you can exit PQSMOL (unless you actually want to run this job). We will use the files copied from the TUTORIAL/EXAMPLE3 directory on the PQSMOL CD at the beginning of this example. Click on Done in the Job Submission window and then select the File
→Quit menu item.

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Tutorial 3.3 Submitting a PQS job