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

Dommert Florian dommert at icp.uni-stuttgart.de
Mon Apr 9 14:54:23 CEST 2012


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

If the test systems consists of 500 positive and negative atomic ions or
molecular ions, everything is fine, too, indepenent of the decomposition

Only the model systems with water make trouble (I tried SPC/E and
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
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