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

[Vedran Miletić]

Hi Zhang,

I have been wondering what's going on with this effort just last week. 
Will gladly give it a try tomorrow.

Cheers,
Vedran

04. 05. 2020. u 09:38, 张驭洲 je napisao/la:
> 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 
> <https://github.com/ipe-zhangyz/hipified-gromacs.git>and have a try. Any 
> feedback is welcome!
> 
> 
> Sincerely
> Zhang
> 

-- 
Vedran Miletić
vedran.miletic.net