temperature monitor and thermostat regions

[Axel]

On Nov 29, 9:57 am, Teodoro Laino <teodor... at gmail.com> wrote:
> > 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?? ;-)

exactly, two chunks of a DOF in the right pot, a pinch
of a DOF in the left and you end up with a spoiled stew. ;-)

[...]

> > 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..

yep. that is it. actually, if implementation details would not
matter, i would make the whole thermostat block a repeatable
keyword and then TYPE could be either NOSE or NOSE_MASSIVE
or CSVR or CSVR_MASSIVE, etc. etc.
this way (from the user perspective) you define a thermostat
and then attach it to something. whether this is doable without
much effort or not, depends a lot on the implementation and
that you have to tell me. as i mentioned before, you can get
pretty close (say 95%) to what i had in mind already with some
script generated input, so it is not a high priority. but you
have to admit, that MASSIVE is the odd one out in the list of
possible keywords for REGION (GLOBAL in turn does make sense:
the thermostat applies to everything).


> 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!!)

i'll see what i can do.

ciao,
   axel.

>
> ciao from ETHZ,
> teo