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NWChem 6.0 problem Log Out | Topics | Search
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WebMO Support Forum » Running WebMO Jobs » Other » NWChem 6.0 problem « Previous Next »

Author Message
John Keller
Unregistered guest
Posted on Tuesday, January 22, 2013 - 3:23 pm:   

We are running WebMO 12.1, NWChem 6.0 serial binary, openSUSE 12.1. When I try to do a SP job say on water using the WebMO input, the job fails. If I manually change the "task properties" line to "task scf properties", the job runs.
Is this a bug related to our using NWchem 6.0 rather than NWChem 5.5? (NWChem 5.5 is no longer readily available at the NWChem website.)
John Keller
Unregistered guest
Posted on Tuesday, January 22, 2013 - 3:29 pm:   

You can see these jobs by logging onto our WebMO site with guest username. Go to http://chem.uaf.edu/facilities/WebMO/
and click the graphic on the top-right. The password is described on the above page under "How to log on.."
JR Schmidt
Moderator
Username: Schmidt

Post Number: 327
Registered: 11-2006
Posted on Tuesday, January 22, 2013 - 8:00 pm:   

Make sure your NWchem version is correctly specified in the Interface Manager (under admin login). WebMO should correctly make this change if the NWChem version is specified correctly.

This is certainly true in WebMO 13, and should be true for (at least) WebMO 12 as well.
John Keller
Unregistered guest
Posted on Wednesday, January 23, 2013 - 1:08 am:   

I had "6.0" in the "NWChem version" box (no quotes).
JR Schmidt
Moderator
Username: Schmidt

Post Number: 328
Registered: 11-2006
Posted on Wednesday, January 23, 2013 - 10:40 am:   

After more investigation, it appears that the problem only appears if you pick 'First Available' server. Specifying any individual server causes the version to be read correctly. This has to do with the fact that the version can be specified uniquely for EACH individual server.

This appears to be resolved in WebMO 13. The simplest fix for WebMO 12 is to simply edit the job templates for NWChem (manually, in nwchem.tmpl, or via the Job Template Editor) to simply add the "scf" keyword between "task properties".
John Keller
Unregistered guest
Posted on Wednesday, January 23, 2013 - 12:27 pm:   

Thank you JR. I will do that! John K

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