Hello,<div><br /></div><div>I actually did what you suggested me, however still it the temperature is flactuating so much. Do you have any other suggestion?</div><div><br /></div><div>Thanks,</div><div>Hasan<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">4 Şubat 2025 Salı tarihinde saat 12:55:23 UTC+3 itibarıyla Thomas Kühne şunları yazdı:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Hasan Tuncer,
<br>
<br>let me add that by default REGION GLOBAL, i.e. only 1 or 3 degrees of freedom (DOFs) of the total system
<br>are coupled to the thermostat. Please use REGION MASSIVE in which case 3 DOFs per atom are coupled
<br>leading to much fast equipartition.
<br>
<br>Best,
<br>Thomas Kühne
<br>
<br>> Am 04.02.2025 um 09:46 schrieb Jürg Hutter <<a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a>>:
<br>>
<br>> Hi
<br>>
<br>> fluctuations in Temperature will be proportional to 1/SQRT(Natoms) and also
<br>> depending on you thermostat settings. I guess you are showing us a temperature
<br>> trajectory of a rather small molecule?
<br>>
<br>> regards
<br>> JH
<br>>
<br>> ________________________________________
<br>> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Hasan Tunçer <<a href data-email-masked rel="nofollow">tuncer...@gmail.com</a>>
<br>> Sent: Monday, February 3, 2025 5:06 PM
<br>> To: cp2k
<br>> Subject: [CP2K:21103] MD Equilibration Issue – Temperature Fluctuations in CP2K
<br>>
<br>> Hello,
<br>>
<br>> 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.
<br>>
<br>> I have attached my CP2K input file for reference.
<br>>
<br>> 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!
<br>>
<br>> Best regards,
<br>>
<br>> Hasan[temperature.png]
<br>>
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<br>> <temperature.png>
<br>
<br></blockquote></div>
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