[CP2K:415] Re: temperature monitor and thermostat regions

[Teodoro Laino]

>
> well, for quite a few (simple) cases, you can account for them, but
> allowing
> a fractional number of DOFs and then removing an equal share of a
> constraint
> from each atom involved. i think this is how it is done, e.g. in CPMD.
> but anyway,
Is this a cooking recipe or what?? ;-)

> but before discussion irrelevant problems, let us first wait and see
> whether there
> actually is a  case where this would be useful.
Yes I agree..

>
> hmmm.... it is! i can specify REGION MASSIVE or REGION MOLECULE,
> or REGION ..., or REGION DEFINED.
Sorry Axel I cannot really understand that.. MASSIVE is one of the  
possible region and it is true
that at the moment it cannot be used with constraints..
It would be like saying a want a region to be massive and at the same  
time GLOBAL?!?!#%^#

> how do i enable a MASSIVE for a REGION DEFINED?
Ohhhhhhhhh yesssssssss!
I see the problem now.. You would like the keyword MASSIVE not be  
specified as a region
but as an additional keyword controlling the thermostat in the  
defined region..

something like: DOF_REGION (MASSIVE/GLOBAL)
right?

If this is what you were thinking I agree.. MASSIVE and GLOBAL are  
not really regions but should be more property of the
thermostat..

>
> i'm working on that. in fact, the next batch is currently bubbling so
> loud, it woke me up,. i'll save you a couple of "bearhugger" and
> "mad axel" and your delirium tremons is guaranteed (should i aim
> for pink elephants with parachutes?).
well... for this label enhancement I may even give you 1/2 of my  
working time ;-) (for free!!)

ciao from ETHZ,
teo