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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Dec 6 13:20:13 UTC 2018


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.


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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: ar26... at gmail.com
Sent by: cp... at googlegroups.com
Date: 12/04/2018 05:04PM
Subject: [CP2K:11008] Re: Lagrange Multipliers 0


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 escribió:

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?


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