[CP2K-user] [CP2K:17221] Re: What is the expected speedup by using GPU for CP2k

[Ole Schütt]

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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