How to restart transition density calculation?

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4 years 4 months ago - 4 years 4 months ago #256 by leos
Dear Mihály,

Is it possible to restart the transition density (dens=5) calculation?

In the attached (test) files I've tried to restart the aborted dens=5 calculation using rest=1 option.
(The full calculation including intergal files can be downloaded from qchem.pnpi.spb.ru/transfer/rest_test.zip )
All files (including fort.16 as well as all other fort.xx) were saved from the first (aborted) run.
The first CC iteration stage restarted as expected and converged in 1 iteration,
However, the left-hand LR-CC ignored the previous saved files.
And after all the restarted calculation aborted (the transition density has not been calculated).

Thank you,
Leonid Skripnikov.

File Attachment:

File Name: rest_test_min.zip
File Size:8 KB
Attachments:
Last edit: 4 years 4 months ago by leos.

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4 years 4 months ago #257 by kallay
Dear Leonid,
In principle, it is possible, but it is only guaranteed to work if the previous calculation terminates without error.

Best regards,
Mihaly Kallay

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4 years 4 months ago - 4 years 4 months ago #258 by leos
Dear Mihály,
in the attached test I've killed the job at some point. By this I've tried to simulate a situation like unexpected computer crash (due to some external problems). After that the restart job failed (all fort.xx files have been placed in the directory before the restart). Is there any way to know whether the unexpected termination was "successful" or not after computer crash?

Besides, is it possible to make some backup of the files of the running calculation in such a way that they can be reliably used for a restart in the future?
E.g. can I manually copy all the intermediate fort.xx files at some SPECIAL moment of time between two successive iterations, etc.?
It would be great to have such a possibility because some jobs can run for a month or more.

Thank you,
Leonid Skripnikov.
Last edit: 4 years 4 months ago by leos.

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