[CP2K-user] [CP2K:16238] CP2K performance with CUDA

Sergi Ruiz-Barragan sergi.ruizbarragan at gmail.com
Tue Nov 16 15:00:21 UTC 2021


Dear users of CP2K,

There are tons of information about how to compile cp2k with CUDA enable
https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2j-cuda-optional-improved-performance-on-gpu-systems
https://www.cp2k.org/howto:compile_with_cuda

However, I could not find any about the expected performance.
Is it worth to run CP2K in a GPU farm (usually with poor cpu)? Or does CP2K 
need strong CPU and GPU only accelerate a little bit the simulation?

I was planning my next project and I need some information.

Thanks guys.

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