nose thermostat

[Diederica Claeys]

Hello!

On Mon, Mar 10, 2008 at 8:53 PM, Diederica <diederic... at gmail.com>
wrote:

>
>
>
> ---------- Forwarded message ----------
> From: Teodoro Laino <teodor... at gmail.com>
> Date: 10 mrt, 19:03
> Subject: nose thermostat
> To: cp2k
>
>
> Dear Diederica,
>
> Let's go step by step:
>
> (1) First and most important.. there should not be differences
> between old and new versions of cp2k. If this is the case it may
> easily be
> that we introduced a bug during the changes. I would highly
> appreciate if you could send us the whole input file including
> geometry.
> In this way we can identify the problem and fix it.
>

These are added, as an attachment this time


>
> (2) The drift that you observe depends very probably on the semi-
> empirical (Ben can comment on that.. we spent a couple of
> days trying to identify something similar but for NVE runs). Are you
> doing a condensed phase? or an isolated molecule?
> How large is your molecule compared to the box?
> Most important, if you switch to NVE do you also observe the drift?
>

I'm modelling an isolated molecule, it should fit in the box. Using NVE
without temperature rescaling, with an analogue structure, an energy drift
was observed, that got worse after about 20 ps, though no non-convergence
was observed. The input file and an energy-plot are added.


>
> (3) Nose has been tested extensively and it conserves the energy. So
> must necessarily be the quality of your forces.


The potential and kinetic energy are conserved indeed, but the conserved
quantity is not


>
>
> For the next time, can you please put tables and input files as
> attachment (maybe .tgz) so that the formatting of mail readers are
> not changed and the input files not digested ? Thanks..
>
> Ciao,
> teo


Thanks for helping!

Greetz,
Diederica
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