applicability of TEMP_TOL to thermostat regions...

[Axel]

hi teo,

thanks for the info.

> When we (me and Giovanni) were implementing his (Giovanni) thermostat
> in CP2K my
> idea was to get rid of the TEMP_TOL keyword (since TEMP_TOL (i.e. the
> rescaling of the velocity)) is much more
> clean and powerful than a simple TEMP_TOL. There was a kind of
> rebellion for reasons that I won't comment here.

it is hard to let go of something that has been
around for a very long time. after having slept over
the choices, i'd rather go with a change in the documentation,
i.e. keep TEMP_TOL 'as is' and add two remarks stating that this
is global only and that regional recaling should use CSVR with
short tau instead.

cheers,
   axel.

>
> I can survive with having a nice thermostat (CSVR) and an ugly
> rescaling option (TEMP_TOL) in two different places (quite well
> distinct),
> BUT  you will never see the TEMP_TOL keyword inside a thermostat
> section (it's absolutely dirty and would
> degrade all the efforts done in cleaning that part of the code).
>
> So.. I have no problem to convert TEMP_TOL into a kind of special
> thermostat, but TEMP_TOL (as a keyword itself)
> would be deleted. Since there's no overall agreement (unless things
> have been changed in the last weeks) I would suggest
> you to use CSVR with a small TIMECON.
>
> cheers,
> Teo
>
>
>
> > comments? suggestions?
>
> > cheers,
> >     axel.