[CP2K-user] [CP2K:16752] Re: AIMD simulation best practices? TEMP_TOL keyword?

[Alex Brown]

I see. Thanks Marcella!

Best,
Alex

On Monday, 21 March 2022 at 17:06:33 UTC-4 Marcella Iannuzzi wrote:

> 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/2ad8e4e5-d67d-42d9-b36c-e75d02cca28bn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220321/756edfe2/attachment-0001.htm>