[CP2K:802] Re: nose thermostat

[Teodoro Laino]

Hi Diederica,

it took a while but I got it.. there's a bug in the  
ANALYTICAL_DERIVATIVES..
No idea if the bug has always been there or if it was introduced later..
I'm working now to isolate the bug and fix it.. In the meantime you  
can use the new version (please do it! it
is very important in terms of bug reporting that people always uses  
the latest and the best cvs snapshot) setting

SE%ANALYTICAL_DERIVATIVES  to FALSE

Will send here a message when the bug has been fixed.
Cheers
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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