[CP2K:407] Re: temperature monitor and thermostat regions

[Teodoro Laino]

>
> not so far, but i can imaging, there is a bunch of trouble
> lurking when using constraints, particularly, if they cross
> thermostat region boundaries.
>
eheh ;-)
I disabled this kind of possibility.. cp2k should stop in all cases  
like these ones ;-)
If not please point me the problem.. (it would be anyway a bugged run).

>> We could discuss about the possibility to have different regions to
>> different temperatures, but I'm quite
>> skeptical whether it will really work!
>
> i guess there are some people that would be interested in this,
> but i would worry about this when they actually do ask.

It's trivial to give in input several temperatures but nowhere is  
guaranteed that the
regions are really decoupled. i.e. you try to thermostat to a certain  
temperature but
the real equilibrium temperature will not be the one in input.
That's something physical.. that's why I'm skeptical.

> what would be the cherry on of the cream on _my_ pie would
> be that the MASSIVE flag (i.e. one thermostat per DOF) would
> not be only a global option but a per region option. i assume
> this would make everything a lot more complicated and it is
I don't really understand that.. MASSIVE you have 1 thermostat per DOF..
This is not a global option.
Defining regions you have a thermostat per region (like a global one but
restricted to the selected number of atoms).
If you define a MASSIVE within each region you get exactly the same as
using MASSIVE (since the temperature is everywhere the same).
did I misunderstood something?

>
> apropos VMD: how about making SEGNAME an alias for MOLNAME,
> as this is the VMD (and pdb?) nomenclature for this flag?
>
Sure.. I can do that..

> thanks again for your efforts,
I will accept payments ONLY with the "delirium" ones ;-)

teo.

>>
>> p.s.: I will add soon also the possibility to dump on file the
>> temperatures of the different thermostats (tomorrow should be in)..
>>
Here we are.. I totally forgot about this point.. I will add this  
print_key during the week end.