[gmx-developers] pme in release-4-6 with domain decomposition
dommert at icp.uni-stuttgart.de
Mon Apr 9 17:11:38 CEST 2012
On Mon, 2012-04-09 at 10:45 -0400, Roland Schulz wrote:
> we need a bit more detail. What architecture (/what nb kernel)? What
the architecture is X86_64 and the compiler is gcc4.4 shipped with
Ubuntu 10.4. OpenMPI1.4.3 compiled with gcc4.4 has been used to build
Gromacs in double precision. The error arises with the NB_GENERIC and
the standard ASM kernels for x86_64.
> On Mon, Apr 9, 2012 at 8:54 AM, Dommert Florian
> <dommert at icp.uni-stuttgart.de> wrote:
> 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
> 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
> If the test systems consists of 500 positive and negative
> atomic ions or
> molecular ions, everything is fine, too, indepenent of the
> Only the model systems with water make trouble (I tried SPC/E
> Does anyone has an idea, what the reason for this problem
> might be ?
> 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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Dipl. - Phys.
Institute for Computational Physics
EMail: dommert at icp.uni-stuttgart.de
Tel.: +49 - (0)711 - 68563613
Fax.: +49 - (0)711 - 68563658
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