[CP2K-user] [CP2K:11513] Re: number of g-vectors for grid

Hans Pabst hf.... at gmail.com
Wed Apr 3 11:01:14 UTC 2019

Thank you! Yes, this sounds like a reasonable explanation. I will look into 
root causing it, and then share here or per developer mailing list.

Am Mittwoch, 3. April 2019 10:25:05 UTC+2 schrieb jgh:
> As CP2K is not aware of the cluster-node geometry (it only knows 
> about MPI ranks) this cannot be the source of the problem. 
> I assume you are stretching the algorithm for g-vector distribution 
> until it breaks, with other words there is a bug. 
> However, I'm not able to reproduce it with the hardware available here. 
> greetings 
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "Hans Pabst" 
> Sent by: c... at googlegroups.com <javascript:> 
> Date: 04/02/2019 06:06PM 
> Subject: Re: [CP2K:11513] Re: number of g-vectors for grid 
> Sorry, my explanation was perhaps not clear enough. 
> The issue is with number of cluster-nodes and not the number of MPI-ranks. 
> Of course, 128 MPI-ranks are fine. For instance, I tried 160x48x2, 
> 108x12x8, and some more configurations (which reads as [Nodes x 
> RanksPerNode x OmpThreads]). As a side-note, e.g. 108x12x8 hits a total 
> rank-count that is typically preferred by CP2K (108x12 == 36x36 aka 
> square-number). Back to my problem, I found 256 cluster-nodes work fine but 
> none of the configurations in between 128 and 256 cluster-nodes. For me 
> this translates in economic disadvantage for the end user given that less 
> than 256 nodes can do the job. 
> Hans 
>   -- 
>  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/20190403/af314297/attachment.htm>

More information about the CP2K-user mailing list