How to select a geometry for restart

Guest -

1:03:25 PM PST - Tue, Jan 31st 2012

Could 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

Forum Vet

1:41:55 PM PST - Tue, Jan 31st 2012
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 pm Could 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

Guest -

3:17:11 AM PST - Wed, Feb 1st 2012
At the moment, nwchem is doing normal modes so the most recent geometry (reference 26 3 minus) written in the database is from this calculation. For restarting ESP, I want to use the geometry from DFT optimisation (no 2). Do you know how can I do that?

Forum Vet

10:58:21 AM PST - Wed, Feb 1st 2012
If you just want to redo an energy calculation followed by and ESP calculation, I would never use restart, but just use start and define the geometry in the geometry block. You can find the geometry of the second geometry optimization step in the output. The restart is purely to continue the calculation that got interrupted, and the runtime database is probably not in a clean enough state to do something completely different with it. You can use the movecs that have been generated as the starting vectors though. Bert Quote: Feb 1st 10:17 am At the moment, nwchem is doing normal modes so the most recent geometry (reference 26 3 minus) written in the database is from this calculation. For restarting ESP, I want to use the geometry from DFT optimisation (no 2). Do you know how can I do that?

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