"atoms mismatch charges"

Joshua Carr jkenne... at gmail.com
Fri Mar 27 12:49:42 UTC 2015

Thanks for the advice; I found the problem. It was a fairly simple mistake, 
actually; I forgot to include the number of 
bonds/angles/dihedrals/impropers in the headers of the appropriate sections 
of the .psf file. I'm not exactly sure how this led to the observed error 
message, but in any case the problem was indeed with the topology.


On Friday, March 27, 2015 at 4:06:18 AM UTC-5, Matt W wrote:
> Hi,
> 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.
> Matt
> 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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