[CP2K-user] [CP2K:16749] Re: AIMD simulation best practices? TEMP_TOL keyword?

[Marcella Iannuzzi]

Dear Alex, 

The TEMP_TOL  keyword in the metadynamics section might become useful to 
better control the dynamics of the auxiliary variables, when the Lagrangian 
scheme is used. 
Best
Marcella
On Monday, March 21, 2022 at 6:05:16 PM UTC+1 alexbro... at gmail.com wrote:

> 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. 
>
> Thanks,
> Alex
>
> 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
>>>
>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/926ec2bb-bed3-4808-a7de-239379f6da5an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220321/2884575c/attachment-0001.htm>