How to select a geometry for restart

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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

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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 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

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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?

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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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