[CP2K-user] [CP2K:21508] CP2K combined with plumed: Unable to read MD output charge

Yvvq yangwenqiang0217 at gmail.com
Thu May 29 12:48:47 UTC 2025


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 ! !

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/7c6cc865-de6e-48e9-a094-b2f79227ba96n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250529/4b35b0d6/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: metamd1.inp
Type: chemical/x-gamess-input
Size: 5214 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250529/4b35b0d6/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: plumed.dat
Type: application/octet-stream
Size: 494 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250529/4b35b0d6/attachment.obj>


More information about the CP2K-user mailing list