[CP2K-user] [CP2K:21111] MD Equilibration Issue – Temperature Fluctuations in CP2K

[Hasan Tunçer]

Thank you for your response. Yes, the data corresponds to a temperature 
trajectory of a 76-atom system. The thermostat settings are included in the 
input file attached to my previous email, but I am unsure if they are 
appropriately configured.

I would appreciate your feedback on whether any adjustments are needed.

Best regards,
Hasan
4 Şubat 2025 Salı tarihinde saat 11:46:32 UTC+3 itibarıyla Jürg Hutter 
şunları yazdı:

> 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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