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

[Erik Lindahl]

Hi,

Without going into too much details (which I can't :-), there have been some efforts that were not too happy with hip performance. 

We haven't yet had time to look into it ourselves, but it'son our radar, and with at least one concrete hip port example (say, for one gromacs kernel) where it's appreciably faster than OpenCL it would likely get higher priority in the team.

So, the short story is that it's not supported in release 2020, but it might appear in master during the year.

Cheers,

Erik



--
Erik Lindahl <erik.lindahl at scilifelab.se>
Professor of Biophysics
Science for Life Laboratory
Stockholm University & KTH
Office (SciLifeLab): +46 8 524 81567
Cell (Sweden): +46 73 4618050 
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> On Jan 4, 2020, at 08:53, Benson Muite <benson_muite at emailplus.org> wrote:
> 
> 
> Hi Zhang,
> 
> This is interesting, though  maintaining a large number of accelerated versions may be challenging. OpenCL is more portable than HIP, Vulkan looks like a possible well supported accelerator API. Is your code openly available?
> 
> Benson
> 
>> On 1/4/20 9:49 AM, 张驭洲 wrote:
>> 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.
>> 
>> 
>> 
>> Sincerely,
>> zhang
>> 
>> 
>> 
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