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    SUPPORT

    by phone: (CST)
    M-F 9:30am - 5:00pm
    1-877-759-2777 or
    1-479-521-5118.

    by email:
    general/customer service
    sales@pqs-chem.com
    technical support
    tech@pqs-chem.com

Documentation

expand menu collapse menu Manuals and Guides
  • PQS Manual (PDF)
  • PQSMol Manual (PDF)
  • PQS installation instructions and overview (TXT)
expand menu collapse menu Tutorials
  • Tutorial 1 - Orbitals and Vibrational Frequencies in Lactic Acid
    • 1.1 Building the Lactic Acid molecule
    • 1.2 Creating a PQS input file
    • 1.3 Submitting the PQS job
    • 1.4 Visualizing the PQS job output
  • Tutorial 2 - VCD spectrum of CHFClBr
    • 2.1 Building CHFClBr
    • 2.2 Creating a PQS input file
    • 2.3 Submitting a PQS job
    • 2.4 Visualizing the PQS job output
  • Tutorial 3 - Methoxy Substitution in Perfluoroanthracene
    • 3.1 Building Perfluoroanthracene
    • 3.2 Creating a PQS input file
    • 3.3 Submitting a PQS job
    • 3.4 Visualizing the PQS job output
    • 3.5 Building 1-Methoxy-Perfluoroanthracene
    • 3.6 Visualizing the PQS job output
    • 3.7 Building 2- and 9-Methoxy-Perfluoroanthracene and Visualizing the PQS job outputs
    • 3.8 Comparing the NMR Spectra of perfluoroanthracene, 1-, 2-, and 9-methoxy- perfluoroanthracene
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 CalculationrightarrowSubmit 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.

Image t3-11
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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