From NWChem
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Gets Around
Threads 2
Posts 82
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| 3:25:39 PM PDT - Fri, Aug 17th 2012 |
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Glad ECCE 6.3 isn't having the same problems for you as ECCE 6.2.
In terms of your other questions:
1) There are two ways I can think to save the NWChem input file so you can run the job outside of ECCE. The first is using the Calculation Editor "Final Edit" button. Simply bring up the input file in an editor using Fijnal Edit and then write it out to a local disk file (ECCE saves it on the Apache2 web server normally). For instance, if you get a "vi" session using final edit, you would do a ":w /tmp/nwchem.nw" to save it. The second way to do it would be through the Organizer application. First make sure the "Show ECCE Internal Files" checkbox is selected in the Options menu. Then in the left-hand tree expand the desired calculation and then the "Inputs" folder under the Calculation. There you should see the "nwch.nw" file. Select that and then use the download icon in the Organizer toolbar (second from the far right with the big yellow arrow) to save it to local disk.
2) Importing NWChem output files is done through either the Organizer or the Calculation Viewer. Doing it through the Organizer permanently saves the imported calculation while in the Calculation Viewer the results will need to be re-imported each time you want to view them. With either application you use the "Import Calculation from Output File..." item in the File menu. With the Organizer you need to have the parent folder selected in the left-hand tree for the new calculation.
Best regards,
Gary
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