[CP2K-user] [CP2K:21507] CP2K combined with plumed: Unable to obtain MD output charge

Yvvq yangwenqiang0217 at gmail.com
Thu May 29 12:57:32 UTC 2025


I hope to use Plumed combined with CP2K program for metadynamics 
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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