[gmx-users] diferent version of gcc
Mark.Abraham at anu.edu.au
Fri Sep 23 03:38:55 CEST 2011
On 23/09/2011 10:19 AM, Víctor Bahamonde wrote:
> Hello gmx users
> I have a question related to gromacs compilation
> in the same machine, are there any difference in the result of MD
> when I compile the same version of gromacs but with diferent version
> of gcc?
Yes, MD systems are chaotic. The tiniest differences in the executable
will cause trajectories from the same starting point to diverge. They're
sampling the same ensemble, i.e. within the limits of the model being
used, but they don't necessarily reproduce each other.
> also, gcc 4.1.x still broken?
It is thought that some 4.1.x version is broken for GROMACS.
> I use Debian 5 and Debian 6 on amd phenom II quad core.
> Thanks in advance.
> /Víctor E. Bahamonde Padilla
> Laboratorio de Fisicoquímica Molecular
> Departamento de Química
> Facultad de Ciencias
> Universidad de Chile
> Phone: 562-978-7443
> veduardo at ug.uchile.cl/
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