[gmx-developers] pme in release-4-6 with domain decomposition

[Roland Schulz]

Hi,

we need a bit more detail. What architecture (/what nb kernel)? What
compiler?

Roland

On Mon, Apr 9, 2012 at 8:54 AM, Dommert Florian <
dommert at icp.uni-stuttgart.de> wrote:

> Hi,
>
> today I tested the new release-4-6 branch, but inconsistent
> electrostatic forces arise.
>
> As test system I used the spc216 water box and calculated the forces
> with ewald and pme. If only a single processor is used the forces are
> consistent. Also for multiple processes and particle decomposition the
> forces are correct. However if domain decomposition used, the forces are
> sometimes in the order of 10^102 (correct average maximum force 2402
> kJ/mol/nm).
>
> If the test systems consists of 500 positive and negative atomic ions or
> molecular ions, everything is fine, too, indepenent of the decomposition
> scheme.
>
> Only the model systems with water make trouble (I tried SPC/E and
> TIP-4P).
> Does anyone has an idea, what the reason for this problem might be ?
>
> Cheers,
> Flo
>
>
>
> --
> Florian Dommert
> Dipl. - Phys.
>
> Institute for Computational Physics
> University Stuttgart
>
> Pfaffenwaldring 27
> 70569 Stuttgart
>
> EMail: dommert at icp.uni-stuttgart.de
> Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert
>
> Tel.: +49 - (0)711 - 68563613
> Fax.: +49 - (0)711 - 68563658
>



-- 
ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
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