[CP2K-user] [CP2K:11505] Approaching performance issues within CP2K

[ar26... at gmail.com]

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.
>
>  
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to c... at googlegroups.com <javascript:>.
> To post to this group, send email to c... at googlegroups.com <javascript:>.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190404/96066cfd/attachment.htm>