[CP2K-user] [CP2K:17221] Re: What is the expected speedup by using GPU for CP2k
Ole Schütt
ole.schuett at cp2k.org
Thu Jun 23 11:30:16 UTC 2022
Hi Wei,
there are a number of methods in CP2K that can take advantage of GPUs. For
more details see: https://www.cp2k.org/gpu
However, there are also a number of know issues which we're still working
on:
- The grid code does not perform well for large basis sets:
https://github.com/cp2k/cp2k/issues/1785
- DBCSR struggles with multi-GPU.
-Ole
On Wednesday, June 22, 2022 at 5:14:53 PM UTC+2 yushu... at gmail.com wrote:
> Hi,
> I just found the NGC container for CP2k was released and tried to use it
> for a MD simulation at Nvidia DXG A100 system but did not find much speedup
> as expected. Is there any benchmark of the speedup by using CPUs compared
> to GPUs?
> Thanks.
>
> Wei
>
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