[CP2K:594] Re: lagrangian multipliers

Teodoro Laino teodor... at gmail.com
Wed Jan 16 18:10:10 UTC 2008

> Just like alex said, there is only one constraint force written out in
> the CPMD, but in CP2k the one from the Rattle is shown as well. I wish
> I have understand, the constaint force here is just the lagrangian
> multiplier from SHAKE,
Yes.. that's exactly what  Axel said in the previous message..
Most of the time you're just interested in the SHAKE LM  (like for  
the blue moon approach).

> With the newest compiled cp2k, I got a warning clearly. I point out
> this just because when I use the cp2k compiled before Aug. 2007, I did
> not got any warning and my calculations looks fine.
well.. I remember that there was always a stop at that level since  
the very beginning of cp2k ..

in the last months anyway thermostats have just been rewritten/ 
reorganized and so error messages should be
more clear and systematic in that part (and still there is plenty of  
work to do in catching bugs and tracing errors all around the code).

No idea what you were specifically running but please use always a  
recent cp2k cvs version, at least until we won't have
a release version (spam Axel to have it ASAP ;-) or see the related  
topic on this group to contribute with ideas and comments).


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