<div dir="ltr"><div class="gmail_extra"><div><div class="gmail_signature">On Fri, Dec 4, 2015 at 7:26 PM, Vedran Miletić <span dir="ltr"><<a href="mailto:rivanvx@gmail.com" target="_blank">rivanvx@gmail.com</a>></span> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><span class="">2015-12-04 18:13 GMT+01:00 Szilárd Páll <<a href="mailto:pall.szilard@gmail.com">pall.szilard@gmail.com</a>>:<br>
> Sounds good, is there anything on our side we can help with?<br>
><br>
> Cheers,<br>
><br>
> --<br>
> Szilárd<br>
<br>
</span>Just making sure OpenCL works correctly with AMD and NVIDIA<br>
proprietary drivers is enough, so I can consider it a perfectly<br>
working black box.<br></blockquote><div><br></div><div>I hope that those cases are covered by our CI setup, but I better verify.</div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
<br>
When I get GROMACS to run, I will require help with testing<br>
correctness and performance measurements.<br></blockquote><div><br></div><div>I can certainly help with that. If the regressiontests pass (make check) most likely everything is fine.</div><div>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.</div><div><br></div><div>Cheers,</div><div>--</div><div><div><div class="gmail_signature">Szilárd</div></div></div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
<div class=""><div class="h5"><br>
Regards,<br>
Vedran<br>
<br>
--<br>
Vedran Miletić<br>
<a href="http://vedranmileti.ch/" rel="noreferrer" target="_blank">http://vedranmileti.ch/</a><br>
--<br>
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