[gmx-users] AMD GPUs

[Mark Abraham]

Hi,

The first Gromac 5.1 beta release is scheduled for the second half of
January, and probably the OpenCL port will be in that. People keen to use
the proper version when it is released will be extremely welcome testing
that it works well on their hardware and simulation settings. Pending
testing of all the different changes, the real release of 5.1 will likely
be some time in Q1 2015.

We haven't seen half the code people were planning to submit before the
beta deadline, so maybe it will go very smoothly because there's not much
to test ;-)

Mark


On Fri, Dec 19, 2014 at 2:14 PM, <mail at 2718-mail.de> wrote:

> Any estimate when this release is to be expected?
>
>
>
> Quoting Szilárd Páll <pall.szilard at gmail.com>:
>
>  I was referring to the OpenCL port. We are working with the
>> Streamcomputing guys on the OpenCL port, the code is in review at the
>> moment. We expect to have OpenCL for AMD and NVIDIA (for demonstration
>> purposes only) support in the next release.
>>
>> If interested, grab the code here:
>> https://gerrit.gromacs.org/#/c/4314
>>
>> --
>> Szilárd
>>
>>
>> On Thu, Dec 18, 2014 at 11:30 PM, Johnny Lu <johnny.lu128 at gmail.com>
>> wrote:
>>
>>> How about the open cl port of gromacs?
>>>
>>> http://streamcomputing.eu/blog/2014-11-01/ported-gromacs-cuda-opencl/
>>>
>>> might have to check the list of bugs of 5.0 though.
>>>
>>> On Thu, Dec 18, 2014 at 5:16 AM, Szilárd Páll <pall.szilard at gmail.com>
>>> wrote:
>>>
>>>>
>>>> Hi,
>>>>
>>>> Please don't hijack other discussion threads!
>>>>
>>>> AMD GPUs will be supported in the next release, people did not use
>>>> them before because they were not supported.
>>>>
>>>> Regarding performance, I only know the results of some early
>>>> benchmarks in which the fastest card used was an R9 290 and ran about
>>>> as fast as as GTX 780. Based on this expect that even the R9 290X will
>>>> be a lot slower than a GTX 980, but it would be great if people on the
>>>> list could try.
>>>>
>>>> Cheers,
>>>> --
>>>> Szilárd
>>>>
>>>>
>>>> On Thu, Dec 18, 2014 at 9:26 AM, Albert <mailmd2011 at gmail.com> wrote:
>>>> >
>>>> > Hi Szilard:
>>>> >
>>>> > If I understand correctly, Gromacs also support AMD GPU? How fast is
>>>> it?
>>>> I
>>>> > never see people use it beforer....
>>>> >
>>>> > THX
>>>> >
>>>> > Albert
>>>> >
>>>> >
>>>> > On 12/17/2014 10:09 PM, Szilárd Páll wrote:
>>>> >>
>>>> >> Hi Jason,
>>>> >>
>>>> >> Good point, separate PME ranks may very well be able to help in this
>>>> >> case. I typically use half of the ranks for PME with AMD CPU-based
>>>> >> machines (from  3-4 sockets and above).
>>>> >
>>>> >
>>>> --
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