[CP2K-user] [CP2K:21510] Re: CP2K combined with plumed: Unable to read MD output charge

[Marcella Iannuzzi]

Hello ..

The CP2K-PLUMED interface is only used for sharing coordinates and cell.
This allows corrections to the forces, as computed from the metadynamics 
potential term, to be obtained.

Regards
Marcella

On Friday, May 30, 2025 at 6:06:47 AM UTC+2 Yvvq wrote:

> I hope to use plumed combined with CP2K program for metadynamic 
> simulation. But I encountered some problems during the process. I hope to 
> use dipole moment as a set variable, but when calling Plumed, an error 
> message appears indicating that Plumed cannot receive charge information. 
> The program error message is as follows: 
>
> PLUMED: ERROR in input to action DIPOLE with label d : charges were not 
> passed to plumed 
> PLUMED: 
> PLUMED: The above exception was the direct cause of the following 
> exception: 
> PLUMED: 
> PLUMED: (core/PlumedMain.cpp:972) void PLMD::PlumedMain::justCalculate() 
> PLUMED: An error happened while calculating d
>
> The attachments are my input files for plumed and CP2K.
>
> I am looking forward to your answer very much. Thank you ! !
>

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