[CP2K-user] cp2k on 10 GbE

[Peter Kraus]

Dear Mike,

I have tried to use CP2K on our cluster with nodes connected using 10 GbE, 
and all I see is a very significant slowdown. This was using gcc-8.2.0, 
openmpi-3.1.1 and OpenBLAS/fftw/scalapack compiled using the two with 
OpenMP enabled where possible. I've resorted to submitting "SMP"-like jobs 
(by selecting the smp parallel environment, but parallelising using both 
MPI and OpenMP). 

If you figure out how to squeeze extra performance from the 10GbE, please 
let me know.

Best,
Peter

On Monday, 12 November 2018 18:01:48 UTC+1, Mike Ruggiero wrote:
>
> Hello cp2k community - I have recently setup a small computing cluster, 
> with 20-24 core server nodes linked via 10 GbE connections. While scaling 
> on single nodes is as it should be (i.e., nearly linear), I get very 
> little-to no scale up when performing multiple node simulations. After 
> digging around, it seems that this is relatively well known for cp2k, but 
> I'm curious if anyone has had any success on using cp2k over 10 GbE 
> connections. Any advice would be greatly appreciated! 
>
> Best,
> Michael Ruggiero  
>
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