Restart geom. opt

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Posts: 10
Joined: 25 Jul 2017, 13:54
First name(s): Zoltan
Last name(s): Takacs
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Restart geom. opt

Post by zozonmr » 08 Feb 2018, 11:08


I have been running some simple DFT geometry optimisations and my server died on me and hence killed my calculations. I would like to restart the calculation since it was running for while. I started with the -D option and I have all the scratch files including the 0XXX_mol.inp files. Now the last INFO in the output file was:

INFO GETGAB: GABAOXXX not found on AOPROPER. Regenerating.

I do not know whether the calc would have stopped anyway after this but I do not think the optimisation is close to be ready.

What is the easiest way to restart a geom optimisation? Taking the last 0XXX_mol.inp file and use the same Y.dal file? What does the above INFO mean?


Posts: 394
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
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Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Restart geom. opt

Post by hjaaj » 09 Feb 2018, 09:26

Yes, that is the easiest way to restart a geometry optimization.

The INFO statement is not important, it tells that Dalton has regenerated necessary information for doing Cauchy-Schwartz screening in the Fock matrix calculations.

-- Hans Jørgen.

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