number of degrees of freedom and constraints/restraints

Teodoro Laino teodor... at
Wed Jan 9 18:19:22 UTC 2008

Dear All,

This mail is a sort of call for bugs ;-).. We are aware that using a  
certain types of combinations of constraints
may give a wrong number of degrees of freedom. Why that?
Simply because the number of possibilities of combinable constraints  
is large and not all possibilities have been
tested  during development.

I would like to ask you in case you should drop in one of those cases  
(i.e. you get a wrong number of DOF)
to report the input file to the google group. If you don't wanna post  
directly your input file it would be highly
appreciated to have an input file reproducing the same error and  
running faster (in order to save time).

This will help us in covering all possible combinations of  
constraints that at the moment have never been tested,
and will contribute to get rid of the bugs from cp2k ;-).

Thanks in advance.

Teodoro Laino                                   Phone : ++41 44 635 4479
Physical Chemistry Institute              FAX   : ++41 44 635 6838
University of Zurich                             E-mail:  
tla... at
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

CP2K Google Forum:
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