[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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