[gmx-users] tpr files give stable run under v3.3, blows-up under v3.3.2

Mark Abraham Mark.Abraham at anu.edu.au
Sat May 9 15:43:26 CEST 2009

Paul Rowntree wrote:
>  > Greetings All;
>  >                                      snip
>  > If all of the run information is in the tpr file, does this mean that
>  > the mdrun codes are significantly different?
> It looks like it. You seem to be implying that your new 3.3.2 mdrun
> blows up run input files that worked with 3.3 mdrun. I've no idea what
> might have changed in the code to cause this, if this really is what is
> happening.
> Yes, that is exactly what I am seeing.

OK. If true, that result won't interest people much, since the 3.x 
series is no longer being maintained. If you can reproduce a problem 
with 4.0.4, then that will be of interest. You'd want to describe your 
"tethering" method better in such a case.


>  > Should I expect to have similar levels of stability under different
>  > versions of gromacs?
> Yes, unless you're using something that was improved or bug-fixed or
> (heaven forbid) bug-introduced. There's revision histories on the
> GROMACS website you might like to check against the details of your
> simulations.
> I see no changes related to what I am finding.
>  > Are Gromacs v4 RPMs available?  I did not see them on the website ...
> Yes, but they're not provided by the GROMACS team. Google finds them.
> Great ! Thank you Mark !
> Prof. Paul Rowntree
> Dept. of Chemistry, University of Guelph
> (519) 824-4120 x58127
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