[CP2K-user] [CP2K:21110] MD Equilibration Issue – Temperature Fluctuations in CP2K

[Hasan Tunçer]

Hello,

Thank you for your response! I appreciate the suggestion and will give it a 
try.

Regards,
Hasan

4 Şubat 2025 Salı tarihinde saat 12:55:23 UTC+3 itibarıyla Thomas Kühne 
şunları yazdı:

> 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 <hut... 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Hasan Tunçer <tuncer... 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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