Which compiler is recommended for the GPU version?

abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

GNU Lesser General Public License v3.0

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Which compiler is recommended for the GPU version? #263

Closed pplab closed 1 year ago

pplab commented 1 year ago

Details

Hi all,

I want to test the GPU version on a workstation with a 2080Ti card. I have two compiler suites: 1) intel one api+cuda11.5 and 2) nvhpc 21.9. Which is better?

Thanks for any suggestions.

dyzheng commented 1 year ago

@denghuilu can you help for this question?

denghuilu commented 1 year ago

I believe that the CPU compiler is not particularly sensitive to the GPU implementation, which means that you should be able to compile ABACUS using either compiler without encountering any issues. However, as we have not tested ABACUS-GPU with the NVIDIA HPC compiler yet, we would appreciate it if you could test it and provide us with some feedback.

mohanchen commented 1 year ago

For further discussions, we will move to https://github.com/deepmodeling/abacus-develop