[CP2K-user] [CP2K:17979] Re: GPU support and ELPA

[Amit Gupta]

So, what I gathered from the the github discussion, above would result in 
inferior performance, as opposed to just CPU runs right? 

Also what are the current recommendations? Should I compile CP2K without 
ELPA for GPU support, or ignore these warnings, or use CPU-only version?

On Wednesday, November 2, 2022 at 10:03:56 AM UTC-5 Ole Schütt wrote:

> Hi Amit,
>
> unfortunately, we never manged to eliminate those block size constraints 
> from ELPA.
> Going forward our hope rests on the new DLA-Future library which should 
> arrive in CP2K soon.
>
> -Ole
>
> On Wednesday, November 2, 2022 at 1:22:42 AM UTC+1 Amit Gupta wrote:
>
>> I have finally got the GPU version of CP2K working. However when I run, I 
>> get the following warnings:
>> ```
>>  ELPA: Warning, CUDA kernel only works with block size 2^n (n = 1, 2, 
>> ..., 10)!
>>  The compute kernel will be executed on CPUs!
>>  We recommend changing the block size to 2^n
>> ```
>>
>> There have been discussions here: https://github.com/cp2k/cp2k/issues/464
>> I am not sure what was the outcome, but it does say certain commits for 
>> closing the issues.
>>
>> 1. How to define the block size?
>> 2. What are other "good practices" for extracting the most out of GPU?
>>
>> CP2K version: 2022.2
>> Configuration:  --with-libxc=install --with-libint=install 
>> --with-fftw=install --with-mkl=system --with-libxsmm=install 
>>  --with-elpa=install   --with-spla=install   --with-cosma=install 
>>
>> Thank you--with-intel=system --enable-cuda --gpu-ver=V100 
>>  --with-openmpi=system  
>>
>>

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