[CP2K-user] [CP2K:17975] GPU support and ELPA

Amit Gupta amit.welcomes.u at gmail.com
Wed Nov 2 00:22:41 UTC 2022

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, ..., 
 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 

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