[gmx-developers] GROMACS OpenCL on Gallium

Szilárd Páll pall.szilard at gmail.com
Thu Nov 26 21:23:07 CET 2015

On Thu, Nov 26, 2015 at 9:01 PM, Roland Schulz <roland at utk.edu> wrote:

> On Thu, Nov 26, 2015 at 2:51 PM, Szilárd Páll <pall.szilard at gmail.com>
> wrote:
>> On Thu, Nov 26, 2015 at 8:25 PM, Roland Schulz <roland at utk.edu> wrote:
>>> On Thu, Nov 26, 2015 at 2:07 PM, Szilárd Páll <pall.szilard at gmail.com>
>>> wrote:
>>>> Hi,
>>>> Besides FPGA folks, what about Apple, embedded and mobile platforms
>>>> (Qualcomm, ARM, Samsung, etc.)?
>>> All the embedded GPUs are for the foreseeable futures uninteresting for
>>> HPC.
>> Note that HPC does, in most cases, not drive programming
>> language/framework/standard adoption.
> But we only have influence in HPC. Thus if that is true, then we don't
> have any influence anyhow. But I don't think that's always true. Especially
> if you look at OpenACC/OpenMP/Fortran (even some new things in C++).

Let me not look at OpenACC, please. :)

> I agree that OpenCL still matters outside of HPC. I only meant that it
> might not matter in the future for HPC, which is the only area where our
> decision have any influence.

Actually, I would argue that if you consider the number of users, GROMACS
likely has most likely more use on commodity computing resources (that
includes laptops, workstations, and university basement clusters) than on
actual HPC iron - even without counting F at H. In terms of cycles burnt that
may not be the case. Also, I'm not entirely sure what the balance is when
in terms of where the science output is produced (and I won't even try to
weight that by quality). However, in terms of raw publication numbers a lot
of science may not come from GROMACS running on "proper HPC" facilities.
Than there is the education impact of GROMACS where the situation is very

Hence, a wide-range OpenCL adoption could represent a substantial shift in
terms of what the average GROMACS users runs on/with. Of course, that won't
happen from one day to another, but if there were OSS Intel and AMD GPU
drivers + gcc / clang with decent OpenCL support, it would attract a lot of
people who will inherently have the hardware in their laptops/desktops

However, this is a bit of a chicken-egg problem and that's why I believe it
matters whether we take the back seat or put some effort into having an
honest alternative! This does not have to be super-tuned, but it does have
to work, have mostly complete feature support, for further extensions,
porting, or performance tuning when an opportunity arises, would you not


> Roland
> --
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