[CP2K:588] lagrangian multipliers

Teodoro Laino teodor... at gmail.com
Wed Jan 16 16:17:22 UTC 2008


on the file you mention you will find only lagrangian multipliers. If  
you see 2 numbers maybe you've two constraints.
Check carefully what you're doing. Since you didn't post any input  
that's the best thing I can suggest.

regarding dumping all the files in one:
Use the keyword:


in the print_key of the lagrangian multipliers.
you can also check on this group for previous discussion on the  
common_iteration_levels keyword, what it means and so on.


On 16 Jan 2008, at 14:41, xiaoliang wrote:

> Hi,
> I am trying to understand the constrained MD, for example, with a bond
> length fixed. The constrained forces can be ploted out from the
> lagrangian multipliers. But when I set the "LAGRANGE_MULTIPLIERS ON"
> in CP2K, there are two multipliers are printed out. So I am confused
> about that. What do they, the two lagrangian multipliers, mean
> actually in the output files?
> Because each N steps there is a new *.LagrangeMultLog file turned out.
> Is that possible to dump them into a single file?
> Thanks
> xiaoliang
> >

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