[gmx-developers] GROMACS OpenCL on Gallium

[Szilárd Páll]

On Mon, Dec 7, 2015 at 12:15 PM, Szilárd Páll <pall.szilard at gmail.com>
wrote:

> 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.
>

Additionally, some of the regressiontests don't even pass which is
worrying. I'll get back to this later.


>
> 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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