<div dir="ltr"><div>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. </div><div> </div> Am Mittwoch, 3. April 2019 10:25:05 UTC+2 schrieb jgh:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">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: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="K8m9JH3JAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="K8m9JH3JAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="K8m9JH3JAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> From: "Hans Pabst" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="K8m9JH3JAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> 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 <a href="javascript:" target="_blank" gdf-obfuscated-mailto="K8m9JH3JAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="K8m9JH3JAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. </blockquote></div>