From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Fri Nov 07 2008 - 12:45:34 CST
Dave Rogers wrote:
> But it would be nice if someone threw in a function call to
> reinitialize the patch grid instead of breaking when this happens...
> ~ David Rogers
That might be helpful in some cases, but frequently this error occurs
because someone has a system that is badly undersolvated, or is doing a
constant pressure simulation when they should be doing constant volume.
I believe the latter case is what is going on here; from Vlad's
description it sounds like there's only a single molecule in the
simulation box, in which case the box will collapse if a barostat is
used. That isn't to say that automatically reinitializing the patch grid
wouldn't be a valid option (although the reason that it's very difficult
is you have to essentially go through many of the startup phases all
over again, at which point you're essentially starting a new run
anyway), but the presence of this error frequently means there's
something wrong with the input system, so silencing it in all cases
would not be a good idea.
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