[CP2K-user] [CP2K:16748] Re: AIMD simulation best practices? TEMP_TOL keyword?

Alex Brown alexbrowndude74 at gmail.com
Mon Mar 21 17:05:16 UTC 2022

Dear Marcella,

Thanks a lot for your response. 

I have one more confusion if you can help. I saw two TEMP_TOL keywords in 
metadynamics, the other one in the METADYN section. Do I need to specify 
the *TEMP_TOL* keyword in both *MD* and *METADYN* section to keep the 
temperature of the auxilary variables close to the real system or just 
specifying in *METADYN* section is fine. 


On Monday, 21 March 2022 at 10:00:10 UTC-4 Marcella Iannuzzi wrote:

> 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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