[CP2K-user] [CP2K:18489] setting non-periodic QM/MM

Dragoon longdragoonae at gmail.com
Fri Feb 24 21:15:02 UTC 2023

Dear all,

I'm trying to set up a non-periodic QM/MM system. I explicitly set the 
following PERIODIC keywords to NONE, and all POISSON_SOLVER to MULTIPOLE in 
the POSSION sections


Yet I still get the following WARNING message in the output file:
 *** WARNING in qmmm_create.F:225 :: QMMM periodic calculation with       
 *** coupling NONE was requested! Switching off the periodic keyword since 
 *** periodic and non-periodic calculation with coupling NONE represent   
 *** the same method!                                                     

Could anyone please explain whether I made any mistakes or missed some any 
keywords? I also attach one input file for reference. 

Thank you so much!

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