I'm glad there's some interest in the test set. I'm happy to update what I did for 4.0.7 for 4.5 also, but there are a number of issues that need attention from someone other than me. I listed those that occurred to me here http://lists.gromacs.org/pipermail/gmx-developers/2009-August/003586.html, linked also from the Test Set page on the website.
Among those issues is that we need a single GROMACS version that produces reliable reference data for all cases we wish to test! Various of the 3.3.x series have known issues that make test set maintenance awkward. If I do the necessary updates to release-3-3-patches branch to make a hypothetical GROMACS 3.3.4 that is useful for making test set reference calculations, should we make such a release? Alternatively, we can just announce that the reference data was generated by the 3-3-version with a given git hash and not release. Thoughts? Mark ----- Original Message ----- From: Rossen Apostolov <[email protected]> Date: Wednesday, August 4, 2010 17:56 Subject: Re: [gmx-users] tests for gmx 4.5 To: [email protected] ----------------------------------------------------------- | > Hi, > > The tests haven't been ported to 4.5 yet but I hope to fix that > before the final release. > > Rossen > > On 7/31/10 7:08 PM, Alan wrote: Is there a proper set of tests for gmx 4.5 because neither ftp://ftp.gromacs.org/pub/tests/gmxtest-4.0.4.tgz or "git clone git://git.gromacs.org/regressiontests.git" is working due to the several modifications done in gmx 4.5 including automatic thread for mdrun (I am using a Mac with dual core) and more warnings. > Thanks, > > Alan > > -- > Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate > Department of Biochemistry, University of Cambridge. > 80 Tennis Court Road, Cambridge CB2 1GA, UK. > >>http://www.bio.cam.ac.uk/~awd28<< > | ----------------------------------------------------------- > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search > before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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