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

[Vedran Miletić]

Hi again Zheng,

I actually tried this when I mentioned and I encountered the same 
compilation issues like last time. Did you do any special configuration 
on your machine after installing ROCm?

Cheers,
Vedran

04. 05. 2020. u 09:52, Vedran Miletić je napisao/la:
> 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