"atoms mismatch charges"

Matt W MattWa... at gmail.com
Fri Mar 27 09:06:18 UTC 2015


I think it comes when the topology of the system is being built, probably 
for a classical part of the simulation.

Two molecules are determined, or defined in a topology file, to be the same 
type of molecules, but they contain different atom types or similar, so 
actually are quite different and with different charges.So probably the 
problem is in your coords/topology.


On Thursday, March 26, 2015 at 9:19:11 PM UTC, Joshua Carr wrote:
> 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 
> charges!!
> (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.)
> Thanks,
> Josh
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