[CP2K-user] [CP2K:11008] Re: Lagrange Multipliers 0

[ar26... at gmail.com]

Thanks, professor.

El jueves, 6 de diciembre de 2018, 8:20:18 (UTC-5), jgh escribió:
>
> Hi 
>
> for fixed atoms we don't need to calculate Lagrange multipliers. 
> Putting the force on the atom to zero keeps them at their current 
> position. If you need more information printed, you need to change 
> the code. 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
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>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <cp... at googlegroups.com <javascript:>> 
> From: ar2... at gmail.com <javascript:> 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 12/04/2018 05:04PM 
> Subject: [CP2K:11008] Re: Lagrange Multipliers 0 
>
> 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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