[CP2K-user] [CP2K:12845] 64 water benchmark slow with multiple nodes

Krack Matthias (PSI) matthi... at psi.ch
Wed Feb 5 09:00:58 UTC 2020

Hi Stacey

With that limited information one can only guess the cause of that behavior. I would check firstly, if the right device for the internode communication is used by the MPI installation CP2K is built with. Your admins may help you to figure that out.



-----Original Message-----
From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of MD Simulation
Sent: Mittwoch, 5. Februar 2020 03:07
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:12845] 64 water benchmark slow with multiple nodes


I am running the 64 water benchmark and I see a huge slow down when I use more than one node:

1 node, 24 cores, 55s
2 nodes, 48 cores, 700s

I suspect I've done something wrong during compilation. Any ideas what would cause the slow down? 


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