[CP2K:4408] changes between 2.1 and 2.3/2.4-trunk inside calculate_dispersion_pairpot subroutine

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri May 3 10:48:09 UTC 2013


I cannot reproduce this behaviour. Can you send an example and
specify the job parameters (serial/parallel, number of nodes)?

thank you


Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Marcin Zielinski 
Sent by: cp... at googlegroups.com
Date: 05/01/2013 12:26PM
Subject: [CP2K:4408] changes between 2.1 and 2.3/2.4-trunk inside calculate_dispersion_pairpot subroutine


I've recently came across a problem with the 'calculate_dispersion_pairpot' subroutine inside the qs_dispersion_pairpot.F file. The 2.4 version of that subroutine is being executed ~6x slower than that of 2.1 (~6s in place of ~1s). This was initially reported to me by one of our users running his jobs on our cluster. The builds of both 2.4 and 2.1 are practically the same.

Any thoughts and ideas about it?

regards and thanks in advance,
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