[gmx-developers] Is there any hip version of gromacs?

张驭洲 zhangyuzhou15 at mails.ucas.edu.cn
Sat Jan 4 07:49:17 CET 2020

Dear gromacs developers,

I want to know if there is any HIP version of gromacs.HIP is a thin layer above the AMD Rocm stack, and it allows CUDA code to be converted to portable C++. You can find more details about HIP on https://github.com/ROCm-Developer-Tools/HIP. Currently gromacs runs on AMD GPU via OpenCL,but the performance of the OpenCL version may be worse than the CUDA version.

Actually I have a HIP version of gromacs right now, which is converted from 2018.7. I have tested it on AMD MI50 GPUs and get 10%~30% better performance on some test cases than the OpenCL code of gromacs 2019.3. I want to know if there is any official plan to develop HIP version gromacs, or anyone else who is interested in this work.


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