"atoms mismatch charges"

Joshua Carr jkenne... at gmail.com
Thu Mar 26 21:19:11 UTC 2015

I got the following error message after a recent attempt to run CP2K:

           3           0

 Two molecules have been defined as identical molecules but atoms mismatch 

(I actually get many instances of this error message where the first 
integer takes on a wide range of values.) I'm not asking anyone to debug my 
code for me, but can anyone explain to me in a bit more detail what this 
error message actually means? Generically, what kind of problem does this 
error message report on, and what are the two integers it outputs? (I've 
gone through my input files very carefully and can't find any problems, and 
am trying to narrow down what portions of what files I should be 
investigating for errors.)


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