<div dir="ltr">Hi,<div><br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature">--<br>Szilárd</div></div>
<br><div class="gmail_quote">On Wed, Aug 5, 2015 at 9:15 AM, Mark Abraham <span dir="ltr"><<a href="mailto:mark.j.abraham@gmail.com" target="_blank">mark.j.abraham@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi all,<div><br></div><div>I know we're all keen to get 5.1 shipped and move on to new work, so I thought I'd list the things I know would be good to get done so we can feel happy about shipping the real release, e.g. early next week. Then you can get some brain-share from me for new and exciting things ;-)</div><div><br></div><div>Performance regression testing - I've done some manual testing here, things look fine (several issues flagged by Szilard over the lifetime of 5.1 have all been resolved, one way or another) but there are a few things left I want to check.</div></div></blockquote><div><br></div>AFAICT there are still a few relatively small issues in redmine, most of them by me. I'd say at least 1782 and 1784 would be best fixed before release. I've a draft for the latter in gerrit, but needs a bit more attention. Will squeeze out some time today to get it ready. May need help with testing (and this may very well fix the DD+OpenCL issue).<div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><br></div><div>I'll re-run some ensemble-checking tests on a range of hardware. This is important to do with all the bells and whistles on/default, because we have to disable some of those for the regression testing to work reliably.</div><div><br></div><div>I will also try re-run a battery of free-energy tests we ran while fixing issues just before 5.0. Nothing should have changed, but we may as well find out.</div><div><br></div><div>I've checked the build on BlueGene/Q (found a few issues now on gerrit or redmine, some solved already), and will check it on a few GPU clusters. Erik can you check in on K, please?</div><div><br></div><div>We need to add some mdrun-time check that does not try to run (AMD?) OpenCL kernels with MacOS 10.3 (but only the necessary combo should be prohibited, and preferably not all of mdrun). A cmake-time warning for that combo would also be nice.</div><div><br></div><div>We changed some default behaviour for how mdrun picks things like numbers of cores per rank, etc. Carsten, can you please try a low-key gmx tune_pme run to see we haven't broken things there?</div><div><br></div><div>There's a few TODOs in docs/user-guide/mdrun-performance.rst that I'd like to deal with (and a couple of pages to add), so that version-specific information isn't living on a wiki page with switch(version). Szilard, are there things that you'd like to add for running with GPUs?</div></div></blockquote><div><br></div><div>I'll try to find some time to read through it. One thing we definitely need to emphasize is the new PP rank to GPU mapping automation.</div><br>--<br>Szilárd<div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><br></div><div><a href="http://www.gromacs.org/Documentation/How-tos/Tool_Changes_for_5.0" target="_blank">http://www.gromacs.org/Documentation/How-tos/Tool_Changes_for_5.0</a> is starting to leak a bit, because we have changes for 5.0 and probably some changes for 5.1 that would need similar documentation, and some of those areas overlap (IIRC gmx distance and gmx pairlist?). So I'll have a think about what we can do better here. Thoughts, anyone?<br></div><div><br></div><div>Anything I've forgotten?</div><div><br></div><div>Otherwise, please keep an eye on <a href="https://gerrit.gromacs.org/#/q/status:open+project:gromacs+branch:release-5-0" target="_blank">https://gerrit.gromacs.org/#/q/status:open+project:gromacs+branch:release-5-0</a> and <a href="https://gerrit.gromacs.org/#/q/status:open+project:gromacs+branch:release-5-1" target="_blank">https://gerrit.gromacs.org/#/q/status:open+project:gromacs+branch:release-5-1</a> and review as you feel able!</div><div><br></div><div>Cheers,</div><div><br></div><div>Mark</div></div>
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