[CP2K-user] [CP2K:19099] Re: CPASSERT failed Error during Metadynamics simulation

Marcella Iannuzzi marci.akira at gmail.com
Mon Jul 10 08:15:45 UTC 2023

Der Raghav, 

the temperature of the system becomes too  high.
The metadynamics potential is probably heating the system too fast, maybe 
the hills are too large and/or added too often. 
In general  with metadynamics it is advisable to use a velocity rescaling 
approach rather than a proper thermostat. 


On Monday, July 10, 2023 at 1:06:02 AM UTC+2 Raghav wrote:

> Dear CP2K users,
> I am facing an error shown below when I run a metadynamics simulation. The 
> standard AIMD runs fine, but when I start metadynamics it fails after some 
> iterations with the error below. Error seems to be related to the use of 
> Thermostat, but I am not sure what it is. 
> Could someone provide some insight as to what could be happening? I would 
> appreciate any help on this. I am attaching my input and output file.
> [image: Screenshot from 2023-07-09 18-51-43.png]
> Regards,
> Raghav 

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