[CP2K:241] temperature monitor and thermostat regions

[Teodoro Laino]

Hi Axel,

the last step (2) of the THEMOSTATS mail :

On 26 Sep 2007, at 14:28, Teodoro Laino wrote:
> Next thing to come in few days:
>
> (2) Possibility to have a user-defined region for thermostats..

is now completed. It is possible to define (in a similar way to  
constraints (LIST, RANGE, QM, MM, MOLNAME)) regions of the system on
which apply thermostats. Please have a look at the several new  
regtests added to see how this feature
works (mainly in tests/Fist/regtest-11/ and QMMM/SE/regtest).

It was a real nightmare, believe me, especially due to the particle  
distribution in parallel to get an efficient
thermostat scheme.
I f you find any strange behavior, please send me a small input file  
showing the problem.

At the moment the temperature that can be applied on the several  
regions is always the same..

We could discuss about the possibility to have different regions to  
different temperatures, but I'm quite
skeptical whether it will really work!

teo

p.s.: I will add soon also the possibility to dump on file the  
temperatures of the different thermostats (tomorrow should be in)..

On 5 Sep 2007, at 16:42, Axel wrote:

>
> hi all!
>
> here's another cp2k feature question:
>
> it would be extremely helpful to have an option to
> monitor 'local' temperatures and apply thermostats
> (either a single chain or one chain per DOF) to them.
> the case of QM/MM simulations is only one example
> where this might be useful.