[gmx-developers] A HIP version of GROMACS 2020.2 is available

[张驭洲]

Dear GROMACS developers,

I have ported GROMACS 2020.2 to HIP, which can be compiled and run on ROCM platform. I tested the code on AMD MI 50 GPU and ROCM 3.3.0. It has all the features that the CUDA code has, including computing bonded forces, update and constraint on GPU. In my case, the ported code is about 20% faster than the official OpenCL code on the same platform, but still slower than the CUDA code on nvidia V100 GPU.


I'm trying optimising the ported code further. If you have interest, please clone the code from  https://github.com/ipe-zhangyz/hipified-gromacs.git and have a try. Any feedback is welcome!


Sincerely
Zhang
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