[gmx-developers] GROMACS OpenCL on Gallium

[Szilárd Páll]

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.


>
> 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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