[CP2K-user] Lagrange Multipliers 0

ar26... at gmail.com ar26... at gmail.com
Tue Dec 4 16:04:45 UTC 2018


I know this is an old post, but I have the same issue and I haven't found 
any solution in this group. I manage to notice that all Lagrange 
multipliers are printed zero when I use Fixed Atoms as a constraint, but 
are printed normal when I constraint some Collective Variable. So, I'm 
starting to think that this is a bug of the program, because somewhere have 
to the information of the force acting on the fixed atoms (If I print the 
forces, are also zero). I will appreciate any help regarding this topic.

Best regards,


El miércoles, 27 de mayo de 2015, 10:21:38 (UTC-4), brad... at gmail.com 
> Hello!
> I'm trying to calculate a PMF by integrating forces over a reaction 
> coordinate defined by one interatomic distance (defined in the 
> colvar/collective sections).  For the attached input, I've turned off all 
> other constraints for testing purposes.  The Lagrange multiplier files 
> print and, as expected, I get one number each for SHAKE and RATTLE, but 
> they're both zero.
> What am I doing wrong?
> Thanks!
> -Brad
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181204/c5ffd27b/attachment.htm>

More information about the CP2K-user mailing list