[CP2K-user] [CP2K:11534] Approaching performance issues within CP2K

[Tiziano Müller]

Dear Alejandro,

what you want to compare in the TIMING output in that case is the 
average and the maximum of the routines (SELF TIME is the time of that 
routine, minus any time of timed subroutines).
See also https://www.cp2k.org/_media/events:2019_ghent:automation.pdf 
slide 27+.

Best regards,
Tiziano

On 04.04.19 12:20, ar26... at gmail.com wrote:
> Dear Matthias,
> 
> thank you very much for your reply!! And I'm sorry for the delayed 
> response. I tried to do that, but it is not so obvious to me how can I 
> make the comparison. Also this info is globally for the complete job and 
> I have time steps that run fast and slow. Is there a way to output this 
> information every step?? That would be ideal!!
> 
> Best regards,
> 
> Alejandro.
> 
> El lunes, 1 de abril de 2019, 10:50:45 (UTC+2), Matthias Krack escribió:
> 
>     Hi Alejandro
> 
>     You can compare the timing reports at the end of the CP2K output
>     file for the same input before and after the maintenance. Maybe that
>     gives a hint which routine(s) have slowed down. On the other hand,
>     your admin should know what has been changed or updated during the
>     maintenance which might give further hints.
> 
>     Matthias
> 
>     *From:*c... at googlegroups.com <javascript:> <c... at googlegroups.com
>     <javascript:>> *On Behalf Of *ar... at gmail.com <javascript:>
>     *Sent:* Montag, 1. April 2019 10:31
>     *To:* cp2k <c... at googlegroups.com <javascript:>>
>     *Subject:* [CP2K:11505] Approaching performance issues within CP2K
> 
>     Dear all,
> 
>     I'm having some performance issues with CP2K after a maintenance
>     performed in the cluster I'm using. I'm performing DFTB calculations
>     and I'm using one single node. Before the maintenance I obtained a
>     time per frame profile like *before_maintenance.png*, with an
>     average time per frame of 0.066 s; and after the maintenance, a
>     profile like *after_maintenance.png, *with an average of 0.5 s (10
>     times slower!) and pretty unstable.  Other weird things happens like
>     *weird_job.png*, where you have normal slow frames, super slow
>     frames and a window where the calculations went fast as they should.
>     Everything for the same job, node, input file and slurm script.
>     Actually, this window was replicated in all my other running jobs at
>     the same time and for the same time length, so something happened
>     globally in the cluster that allowed calculations to run fast for a
>     period of time.
> 
>     I'm working with the administrator of the cluster to debug the
>     problem, but my questions is: How can I approach this problem as a
>     CP2K user? I want to discriminate if is a problem of mpi, hard drive
>     or memory access, or other thing, so I can give the administrator
>     more info of the problem.
> 
>     Thanks in advance,
> 
>     Alejandro.
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch