[CP2K-user] [CP2K:16746] Re: AIMD simulation best practices? TEMP_TOL keyword?

[Marcella Iannuzzi]

Dear Alex

The message from CP2K is a warning and not an error message. 

It is in general  OK  to run equilibration with TEMP_TOL active.
It is not OK to extract ensemble averages from trajectories generated with 
active TEMP_TOL.
It is instead  OK and sometimes recommended to run metadynamics with 
TEMP_TOL to avoid heating up the system.

Regards
Marcella

On Saturday, March 19, 2022 at 9:11:23 PM UTC+1 alexbro... at gmail.com wrote:

> Dear Cp2k users and developers,
>
> I am a new to the code cp2k. I am trying to perform an AIMD & Metadynamics 
> simulation and came across this keyword *TEMP_TOL* in the *MD* section. 
>
> If I include it, I see error message in the output file saying "Keyword 
> TEMP_TOL was used and jumps may appear in the conserved quantity". If I 
> don't include it, I see temperature going way higher than the target 
> temperature during initial the MD steps. 
>
> Can anyone guide me on this? What is the best practice to perform a 
> successful AIMD for equilibration? PFA my input file for reference.
>
> Best Regards,
> Alex Brown
>

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