1 / 11

Configuring IQmol for Windows machines, use 2.1.1 version!

Configuring IQmol for Windows machines, use 2.1.1 version!. Open IQmol and click on the ‘Edit Servers’ option under the calculation tab. Click the green plus to configure a new server. Configure -> next page. Add your user name (career account).

melva
Download Presentation

Configuring IQmol for Windows machines, use 2.1.1 version!

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Configuring IQmolfor Windows machines, use 2.1.1 version!

  2. Open IQmol and click on the ‘Edit Servers’ option under the calculation tab. Click the green plus to configure a new server.

  3. Configure -> next page Add your user name (career account) For Working directory, insert ‘/group/lslipche-elements/XX’, where XX is your group (chemical element)

  4. In some versions of Iqmol, you may be asked to enter $QC Enter: /grp/lslipche/QCHEM_4.0/qchem-cmake

  5. Add ‘/usr/pbs/bin/’ before each of the commands except ‘qcprog.exe’ Make sure that ${QUEUE_INFO} is set to ‘/usr/pbs/bin/qstat -fQ’ Paste in the provided script text to the ‘Run File Template’ field. Click OK.

  6. Click OK on the Edit Server box, enter your password when prompted, and agree to test the connection. It should inform you that the server test was successful.

  7. After configuring all servers, click close on the ‘Server List’ box. Create or load a simple molecule to test your connection

  8. Click ‘QChem Setup’ in ‘Calculation’ menu. Name the job (ex. H2test) and select “scholar” from the dropdown box. Click ‘submit.’

  9. Choose a directory (for example the name of the job) and click ‘OK.’ Find the queue that you want to submit to: ‘scholar’. Later on (for larger jobs) you may need to adjust wall time and/or increase number of CPU’s. Defaults are good for now. Click OK.

  10. Open the ‘Job Monitor’ from the ‘Calculation’ menu.

  11. When the job completes, you will be prompted to download the results. Choose ‘yes’ and make a choose a folder to hold the output. You should now be able to visualize parts of the job output, such as optimized geometry, vibrational frequencies, and molecular orbitals.

More Related