Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation

[Rudolf Weeber]

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