[gmx-users] one molecule on more CPU's

[K.A. Feenstra]

Erik Lindahl wrote:
> 
> It's no problem for a molecule to cross a processor boundary - but the
> shake blocks (we call them shake blocks even when we use lincs)
> cannot cross CPU boundaries - yet.

Right - that's what I actually meant to say...

> It is actually possible to parallelize LINCS, and we will probably do
> it when the rest of the better scaling is working. For now you can do
> the same thing most other programs do: only constrain h-bonds.

OK, could try that...

> PS: I wouldn't recommend the HEAD branch of CVS the next couple
> of weeks, we're working rather hard on it...

That's *good*!


-- 
Groetjes,

Anton
  ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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