[CP2K-user] [CP2K:21105] MD Equilibration Issue – Temperature Fluctuations in CP2K

[Thomas Kühne]

Dear Hasan Tuncer, 

let me add that by default REGION GLOBAL, i.e. only 1 or 3 degrees of freedom (DOFs) of the total system 
are coupled to the thermostat. Please use REGION MASSIVE in which case 3 DOFs per atom are coupled 
leading to much fast equipartition. 

Best, 
Thomas Kühne

> Am 04.02.2025 um 09:46 schrieb Jürg Hutter <hutter at chem.uzh.ch>:
> 
> Hi
> 
> fluctuations in Temperature will be proportional to 1/SQRT(Natoms) and also
> depending on you thermostat settings. I guess you are showing us a temperature
> trajectory of a rather small molecule?
> 
> regards
> JH
> 
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Hasan Tunçer <tuncerhasan20 at gmail.com>
> Sent: Monday, February 3, 2025 5:06 PM
> To: cp2k
> Subject: [CP2K:21103] MD Equilibration Issue – Temperature Fluctuations in CP2K
> 
> Hello,
> 
> I am running a molecular dynamics  simulation using CP2K, and I am encountering difficulties in achieving equilibration. The temperature fluctuations remain significant, indicating that my system has not yet reached a stable state.
> 
> I have attached my CP2K input file for reference.
> 
> I would appreciate any insights or suggestions on how to stabilize the temperature and ensure proper equilibration. Thank you in advance for your time and assistance!
> 
> Best regards,
> 
> Hasan[temperature.png]
> 
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> <temperature.png>

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