How to enable cuBlas in CP2K?

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ChunLin Fang

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Nov 24, 2021, 3:05:42 AM11/24/21
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Hi, CP2K developers and users,
       I have successfully compiled the GPU version of CP2K,  The DBCSR STATISTICS shows that all of the matmuls are calculated through ACC, which represents for libsmm, but I want to test the performance of cuBLAS.  Anyone help?

Best Wishes
Qiyu8

Alfio Lazzaro

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Nov 25, 2021, 3:51:32 AM11/25/21
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I'm not sure I understand your request. ACC is libcusmm (no libsmm), i.e. the CUDA version, which calls cublas for large kernels. For small kernels (80x80 matrix size), libcusmm outperforms cuBLAS. Please try to elaborate more on what you want to achieve.

Best regards,

Alfio

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