[CP2K-user] [CP2K:21104] MD Equilibration Issue – Temperature Fluctuations in CP2K

[Jürg Hutter]

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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