[gmx-developers] GROMACS OpenCL on Gallium

[Szilárd Páll]

On Fri, Dec 4, 2015 at 7:54 PM, Szilárd Páll <pall.szilard at gmail.com> wrote:

> On Fri, Dec 4, 2015 at 7:26 PM, Vedran Miletić <rivanvx at gmail.com> wrote:
>
>> 2015-12-04 18:13 GMT+01:00 Szilárd Páll <pall.szilard at gmail.com>:
>> > Sounds good, is there anything on our side we can help with?
>> >
>> > Cheers,
>> >
>> > --
>> > Szilárd
>>
>> Just making sure OpenCL works correctly with AMD and NVIDIA
>> proprietary drivers is enough, so I can consider it a perfectly
>> working black box.
>>
>
> I hope that those cases are covered by our CI setup, but I better verify.
>

Unfortunately we still don't have CI verification of OpenCL builds. There
is a manual-trigger test project, but nothing gets tested automatically.

I'll try to look into this, but I'm very up-to-date with the state of the
jenkins setup.


>
>>
>> When I get GROMACS to run, I will require help with testing
>> correctness and performance measurements.
>>
>
> I can certainly help with that. If the regressiontests pass (make check)
> most likely everything is fine.
> One more tip in case if you need it: for a quick correctness check I
> suggest running a few steps (>0, e.g. 1-5) and diff-ing the energy terms
> printed in the log file (increase frequency using nstlog in the mdp)
> against a known to be correct mdrun. Slightly more elaborate is to, instead
> of diff-ing, use gmxcheck to check output (e.g. energy or force) against a
> reference output.
>
> Cheers,
> --
> Szilárd
>
>
>> Regards,
>> Vedran
>>
>> --
>> Vedran Miletić
>> http://vedranmileti.ch/
>> --
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>
>
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