[gmx-users] nature of gromacs / gcc-4.x problem

David van der Spoel spoel at xray.bmc.uu.se
Thu Aug 7 11:31:06 CEST 2008

chris.neale at utoronto.ca wrote:
> Hello,
> I am trying to track down the exact nature of the gcc-4.1.x / gromacs 
> bug. I have a system on which we were forced to reinstall gromacs (3.3.1 
> and 3.3.3) about 2 weeks ago and I didn't realize that the default gcc 
> was bumped to 4.1.2.
> I am interested because ideally we won't need to throw out the last two 
> weeks of simulation.
> The installation went fine and I have just run the tests in serial 
> single precision, which all passed (except dec+water, although that was 
> as indicated to be actually ok on the wiki... LJ (SR)          step  
> 34:      -0.21167,  step  34:    -0.147217)
That sounds good, but I'm not sure if it is enough.

> I searched the archives, but a simple search for gcc is overwhelming and 
> I couldn't find anything specific. I did find some references to the 
> bugzilla (without links), but even when I search for gcc on bugzilla I 
> get Zarro Boogs found.
Did you select "Closed bugs" as well?

It would indeed be great if we could do more exhaustive tests at compile 
> Thanks,
> Chris.
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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