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

Marcin Zielinski marcin.l.... at gmail.com
Tue May 7 17:18:42 CEST 2013


Hi,

I've asked the research group in question to send you the test case and 
also to try to find out what could be happening there. 
I on my side, can provide the configuration files for both version for 
sanity check and perhaps the profiling results. 
I'll email those to you shortly.

best regards and thanks in advance,

Op vrijdag 3 mei 2013 12:48:09 UTC+2 schreef jgh het volgende:
>
> Hi 
>
> I cannot reproduce this behaviour. Can you send an example and 
> specify the job parameters (serial/parallel, number of nodes)? 
>
> thank you 
>
> Juerg 
>
> -------------------------------------------------------------- 
> 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<javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zurich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Marcin Zielinski 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 05/01/2013 12:26PM 
> Subject: [CP2K:4408] changes between 2.1 and 2.3/2.4-trunk inside 
> calculate_dispersion_pairpot subroutine 
>
> Hi, 
>
> 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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