[CP2K-user] [CP2K:16362] Re: Is the GPU version cp2k slower?

[Yanyan Zhang]

Hi Ole

Thank you for your reply.

Yanyan

在2021年12月12日星期日 UTC+8 00:51:07<Ole Schütt> 写道：

> Hi Yanyan,
>
> the new GPU kernels for collocate and integrate do not perform well for 
> large basis sets, e.g. metals, because of this:
>
>   
> https://github.com/cp2k/cp2k/blob/93e34536c1cbf171a6a6aab0a45771136d1dd99e/src/grid/gpu/grid_gpu_collocate.cu#L156
>   
> https://github.com/cp2k/cp2k/blob/93e34536c1cbf171a6a6aab0a45771136d1dd99e/src/grid/gpu/grid_gpu_integrate.cu#L205
>
> I hope find some time early next year to fix this. Until then you can 
> switch back to the CPU kernel by setting 
>
> &GLOBAL
>   &GRID
>     BACKEND REF
>   &END GRID
> &END GLOBAL
>
> Also, check out the "GRID STATISTIC" that is printed in the end.
>
> -Ole
>
>
>
> On Saturday, December 11, 2021 at 1:39:45 PM UTC+1 yanya... at gmail.com 
> wrote:
>
>> Hi All
>>
>> I had installed the cp2k-7.1 and cp2k-8.2(GPU version). Then I wanted to 
>> test their calculation speed. The result is cp2k-8.2 > cp2k-7.1 > 
>> cp2k-8.2(with GPU).I was confused that the GPU could not accelerate 
>> calculation.
>>
>> Could anybody give me some advice?
>> The input and output files are attached.
>>
>> Yanyan
>>
>> [image: cp2k_test.png]
>>
>

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