[gmx-users] tests for gmx 4.5

Mark Abraham mark.abraham at anu.edu.au
Wed Aug 4 18:08:02 CEST 2010

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?


----- Original Message -----
From: Rossen Apostolov <rossen.apostolov at cbr.su.se>
Date: Wednesday, August 4, 2010 17:56
Subject: Re: [gmx-users] tests for gmx 4.5
To: gmx-users at gromacs.org


>      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<<
  > -- 
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