Author Topic: Number of "start occ. triples" cycles during the calculation of the triples  (Read 389 times)

thda0531

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Hi,

does somebody can give me a hint or a formular to predict the number of
"start occ. triples ..."-calculations I'll find in the statistics.ccsdf12 file during
the triples-part in between two "start with batch ..." outputs?

Thank you in advance,
regards

Thomas

Arnim

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Hello Thomas,

when you add
$profile
to your control file, the line 'num. of batches for virtuals' will be written in statistics.ccsdf12.
For a number of n, you will get n * (n+1)/2 * (n+2)/3 batches.
If you grep then for 'start with batch' in statistics.ccsdf12, you can see during runtime the status of the triples calculation.

Increasing $maxcor will reduce the number of batches.

Hope that helps
Arnim

thda0531

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Hello Arnim,

thank you for your help about the 'num. of batches for virtuals' - lines.
But my questions points exactly to the lines in between two of the
'num. of batches for virtuals' - lines, the lines named "start occ. triples ...".

Can you tell me for the number of these lines a formular, too?

Thank you in advance,
regards

Thomas

Arnim

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Sorry, I don't know why that is printed out.