[CP2K-user] Lagrange Multipliers 0

ar26... at gmail.com ar26... at gmail.com
Tue Dec 4 17:04:45 CET 2018


Hello,

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,

Alejandro.



El miércoles, 27 de mayo de 2015, 10:21:38 (UTC-4), brad... at gmail.com 
escribió:
>
> 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
>
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