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grimme-lab / CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
https://xtb-docs.readthedocs.io/en/latest/CENSO_docs/censo.html
GNU Lesser General Public License v3.0
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in between optimization cycle #38

Closed jouteurestaque closed 1 year ago

jouteurestaque commented 1 year ago

Hi, I have the newest version 1.2 but it does not start at the last optimization cycle like that version is supposed to do.

Is it properly working??

***CYCLE 1****

Starting 73 optimizations. Running optimization in CONF1/r2scan-3c

a restart from a run which is at cycle 2 already

***CYCLE 2****

Starting 73 optimizations. Running optimization in CONF1/r2scan-3c

cheers

fabothch commented 1 year ago

Hi, I do not fully understand your point. What exactly is not recognized upon a restart? Do you mean the restart should start with cycle2 ?? If so, then this is intended behavior. Upon a restart, you could increase the number of considered conformers and for those, it would be the first iteration.

The optimization starts from the "pre-optimized" coord file from the last previous CENSO-run, when restarting.

jouteurestaque commented 1 year ago

sorry for the confusion the first one starting at cycle 1 was the restart, the second was the one I was restarting. But now that it is finished I can see that that Cycle 1 restart I think it is doing like before it redo the first cycle then because it has the ensojson previous file (and all the stuff imported) at the end of the cycle 1 it has already converged some conformers that only be converged at cycle 2. like the previous version I recall first.txt

restart.txt