[CP2K-user] [CP2K:18616] Re: CPASSERT failed

[Marcella Iannuzzi]

Hi...

The problem here is not metadynamics, since less than 100 steps have been 
performed and metadynamics did not even start.
On the other hand the temperature is increasing to meaningless values, in 
particular the temperature of the QM subsystem.
Hence I would say that the problem is in the definition of the model. 

Regards
marcella

On Saturday, April 1, 2023 at 6:47:14 AM UTC+2 Deeksha Vasudevan wrote:

> I'm attaching the pdb file below. Kindly let me know what is the issue. 
> Thanks.
>
>

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