[gmx-developers] GROMACS OpenCL on Gallium

[Mark Abraham]

Hi,

regressiontests are fine for me with OpenCL. But if you are still testing
release-5-1 code against master-branch regressiontests, that won't work,
whether for OpenCL or not.

Mark

On Mon, Dec 7, 2015 at 10:17 PM Szilárd Páll <pall.szilard at gmail.com> wrote:

> 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/
>>>> --
>>>> Gromacs Developers mailing list
>>>>
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>>>
>>>
>> --
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