[CP2K-user] [CP2K:16359] Re: Is the GPU version cp2k slower?

[Ole Schütt]

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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