[Top][All Lists]
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
Re: [ESPResSo-devel] harmonic potential
From: |
Axel Arnold |
Subject: |
Re: [ESPResSo-devel] harmonic potential |
Date: |
Wed, 22 Oct 2008 09:55:23 +0200 |
User-agent: |
KMail/1.7.1 |
Am Dienstag 21 Oktober 2008 14:39 schrieben Sie:
> Hello,
>
> can't you introduce Verlet lists for bonded potentials
> ONCE AND FOR ALL, which are simply not updated?
Hmm, the Verlet lists are not the problem; bonded interactions are not in them
at all.
The problem is with the cell lists. If we allow harmonic bonds from any
particle to any particle, we need to give up the current scheme of neighbor
communication only, because harmonically bonded particles can be potentially
everywhere. That can be done by e.g. broadcasting the positions of all bonded
particles, but will kill the parallel performance. Moreover, I doubt that
under normal circumstances, one needs harmonic bonds that span half the
simulation box or more.
Therefore I vote for introducing a sort of breaking distance; one can still
choose it relatively large, if necessary (half the local box size of a
processor).
Regards,
Axel
--
Dr. Axel Arnold
Fraunhofer SCAI
Schloss Birlinghoven, 53754 Sankt Augustin, Germany
Tel: +49 2241 14 2575
- [ESPResSo-devel] harmonic potential, Axel Arnold, 2008/10/21
- Re: [ESPResSo-devel] harmonic potential, Burkhard Duenweg, 2008/10/21
- Re: [ESPResSo-devel] harmonic potential,
Axel Arnold <=
- Re: [ESPResSo-devel] harmonic potential, Christoph Junghans, 2008/10/22
- Re: [ESPResSo-devel] harmonic potential, Burkhard Duenweg, 2008/10/22
- Re: [ESPResSo-devel] harmonic potential, Markus Deserno, 2008/10/22
- Re: [ESPResSo-devel] harmonic potential, Burkhard Duenweg, 2008/10/22
- Re: [ESPResSo-devel] harmonic potential, Torsten Stuehn, 2008/10/22
- Re: [ESPResSo-devel] harmonic potential, Markus Deserno, 2008/10/22
- Re: [ESPResSo-devel] harmonic potential, Christoph Junghans, 2008/10/23
- Re: [ESPResSo-devel] harmonic potential, Markus Deserno, 2008/10/23
- Re: [ESPResSo-devel] harmonic potential, harmanda, 2008/10/24
Re: [ESPResSo-devel] harmonic potential, Torsten Stuehn, 2008/10/22