| 1:41:55 PM PST - Tue, Jan 31st 2012 |
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You should not select the geometry when doing a restart. With a restart we assume you will continue the job from where it was, and it will be using the appropriate geometry. If you want to use a different geometry you are not restarting the calculation in the right place.
Bert
Quote: Jan 31st 8:03 pmCould you please tell me what is the keyword for selecting a geometry from the database when doing a
restart.
For example,
Geometries in the database
--------------------------
Name Natoms Last Modified
-------------------------------- ------ ------------------------
1 driverinitial 78 Mon Jan 23 14:39:05 2012
2 geometry 78 Fri Jan 27 13:14:18 2012
3 esp:geometry 78 Fri Jan 27 13:16:40 2012
4 cesp:geometry 78 Fri Jan 27 13:16:40 2012
5 esp_fit:geometry 78 Fri Jan 27 13:16:40 2012
6 reference 78 Fri Jan 27 13:16:42 2012
7 reference 26 3 minus 78 Tue Jan 31 18:36:46 2012
By default, nwchem will select geometry no 7. How can I select geometry no 3
Thanks |