[CP2K:801] Re: nose thermostat

[Diederica Claeys]

Hello,

I just checked it and the molecule is still flying apart

Greetz,
Diederica



On Wed, Mar 12, 2008 at 9:47 AM, Teodoro Laino <teodor... at gmail.com>
wrote:

> No problem Diederica,
> Did you check if with the changes I told you to do (RC_*) a today cvs
> snapshot works or not.
> Sorry but that CVS/Entries is useless.. I need the cp2k/src/CVS/Entries
> The one you sent me looks like the cp2k/CVS/Entries.
>
> Thanks
> teo
>
>
>   On 12 Mar 2008, at 09:40, Diederica Claeys wrote:
>
>  Dear Teo,
>
> Sorry for giving the wrong date. I didn't install anything myself...
> Unfortunately there is nothing on that line, I added the head of the
> output and the CVS/Entries file I found in the folder with the codes.
>
> greetings,
> Diederica
>
>  On Wed, Mar 12, 2008 at 12:43 AM, Teodoro Laino <teodor... at gmail.com>
> wrote:
>
> > Dear Diederica,
> > I wanted to have a look at the problem you mentioned (i.e. different
> > energies/forces for two different versions).
> > I downaloaded a cp2k version dated 2007-04-27 and this does not run your
> > example. It gives a segmentation fault.
> >
> > Can you please post the line of the output file containing the "Last CVS
> > Entry" .. I want just to be sure that it was really 27 April 2007.
> > (From what I reproduced it cannot be..)
> > Thanks
> > teo
> >
> >  On 10 Mar 2008, at 18:54, Diederica wrote:
> >
> >  I used an older version of cp2k (2007-04-27) for the pm3 simulations
> > as the molecule fell apart using the more recent version of
> > 2008-01-22.
> >
> >
> >
> >
> >
> >
> > <pm3_oldversion.tgz>
>
>
>
> >
>
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