TURBOMOLE Users Forum

TURBOMOLE Modules => ccsdf12 => Topic started by: thda0531 on May 20, 2021, 12:59:51 PM

Title: Number of "start occ. triples" cycles during the calculation of the triples
Post by: thda0531 on May 20, 2021, 12:59:51 PM

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

Title: Re: Number of "start occ. triples" cycles during the calculation of the triples
Post by: Arnim on June 14, 2021, 09:45:03 PM

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

Title: Re: Number of "start occ. triples" cycles during the calculation of the triples
Post by: thda0531 on June 15, 2021, 07:37:08 AM

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

Title: Re: Number of "start occ. triples" cycles during the calculation of the triples
Post by: Arnim on June 22, 2021, 02:20:27 PM

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