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Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulatio
From: |
Rudolf Weeber |
Subject: |
Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation |
Date: |
Sat, 17 Oct 2015 17:22:36 +0200 |
User-agent: |
Mutt/1.5.21 (2010-09-15) |
Hi,
On Sat, Oct 17, 2015 at 04:12:00PM +0200, Florian Weik wrote:
> Of course this dug up other stuff. The affinity interaction from object in
> fluid was also manipulating particles (bond creation). I am in general not
> in favor of the force calculation changing the state.
> Changing forces is one thing, but integrate 0 actually can do all sorts of
> things, like creating and removing bonds. I think it would be much cleaner
> to do a second run through the particle pairs to
> do that if it is needed or just flag particles for modification. What do
> you think?
The collision detection / dynamic bonding feature also relies on creating bonds
in the inner force loop.
Although that could maybe be eliminated with some work.
I'd be strongly against a second iteration over all pairs, as this would kill
the performance of many dynamic bonding simulations.
If it is sufficiently important to warrant the effort, as I said, one could try
to remove the creation of marker bonds in the inner force loop.
Regards, Rudolf
- [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Nicholas Jin, 2015/10/14
- Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Peter Košovan, 2015/10/15
- Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Nicholas Jin, 2015/10/15
- Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Axel Arnold, 2015/10/16
- Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Florian Weik, 2015/10/16
- Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Marcello Sega, 2015/10/17
- Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Florian Weik, 2015/10/17
- Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation,
Rudolf Weeber <=
- Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Florian Weik, 2015/10/17
- Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Marcello Sega, 2015/10/18
- Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Ivan Cimrak, 2015/10/18
- Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Peter Košovan, 2015/10/19
- Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Florian Weik, 2015/10/19
- Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Marcello Sega, 2015/10/19
- Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Markus Deserno, 2015/10/19
- Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Ulf Schiller, 2015/10/19
[ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation, Axel Arnold, 2015/10/16