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[ESPResSo-devel] harmonic potential
From: |
Axel Arnold |
Subject: |
[ESPResSo-devel] harmonic potential |
Date: |
Tue, 21 Oct 2008 10:04:44 +0200 |
User-agent: |
KMail/1.7.1 |
Hi all,
currently, there is a problem with the harmonic potential on multi-processor
systems: to calculate any bonded potential, both bonding partners need to be
on the same processor, at least as a ghost. To ensure this, the maximal
cutoff needs to be larger than the distance of the two bonding partners. For
the harmonic potential, this distance can in general be infinite; but
currently, the maximal cutoff is only set to the _minimum_ of the harmonic
potential.
There are some solutions:
- use the skin to increase the max_cutoff: Bad idea, since Espresso will then
create huge Verlet lists, and on the other hand, particles can move at most
skin/2 before the ghost shells are recalculated, leaving essentially the same
problem.
- give the harmonic potential also a breaking distance, not only a minimum:
that is, we specify a second length, after which the potential breaks. That
will however change the syntax of the harmonic potential, although we could
provide a default (e.g. 2*r). In addition, we could also provide a switch to
turn off breaking. At least on single processors, a harmonic bond would never
break.
Any votes? Suggestions?
Axel
--
Dr. Axel Arnold
Fraunhofer SCAI
Schloss Birlinghoven, 53754 Sankt Augustin, Germany
Tel: +49 2241 14 2575
- [ESPResSo-devel] harmonic potential,
Axel Arnold <=
- Re: [ESPResSo-devel] harmonic potential, Burkhard Duenweg, 2008/10/21
- Re: [ESPResSo-devel] harmonic potential, Axel Arnold, 2008/10/22
- 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