[CP2K:802] Re: nose thermostat

[Teodoro Laino]

Ciao Diederica,

Just to let you know that the bug has been fixed. Thanks a lot for  
your help!
Please download a new version (the newest the best ;-) ) and no need  
to use the numerical derivatives.
Analytical should work great now.
Thanks again!

Teo

On 12 Mar 2008, at 10:12, Diederica Claeys wrote:

> 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>
>
>
>
> >
> <Entries.tgz><testrecent.tgz>

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