[CP2K-user] [CP2K:19105] Re: CPASSERT failed Error during Metadynamics simulation

[Raghav]

Dear Marcella,

Thank you for the response. Appreciate it!

Regards,
Raghav

On Monday, 10 July 2023 at 04:15:45 UTC-4 Marcella Iannuzzi wrote:

> 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. 
>
> Regards
> Marcella 
>
> 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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