Hello,<div>Thank you for your response! I appreciate the suggestion and will give it a try.Regards, Hasan</div><div> </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: </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, 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 <<a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a>>: > > 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: <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>> > 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] > > -- > You received this message because you are subscribed to the Google Groups "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. > To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/4938f957-d3a7-4cc7-a3d2-79a6910f0c0en%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=tr&q=https://groups.google.com/d/msgid/cp2k/4938f957-d3a7-4cc7-a3d2-79a6910f0c0en%2540googlegroups.com&source=gmail&ust=1738898039881000&usg=AOvVaw0n5Jm3RJvwAqh9DrS5d0Zj">https://groups.google.com/d/msgid/cp2k/4938f957-d3a7-4cc7-a3d2-79a6910f0c0en%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/4938f957-d3a7-4cc7-a3d2-79a6910f0c0en%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=tr&q=https://groups.google.com/d/msgid/cp2k/4938f957-d3a7-4cc7-a3d2-79a6910f0c0en%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1738898039881000&usg=AOvVaw2K1unUeHd0tBcYnIFvA1YV">https://groups.google.com/d/msgid/cp2k/4938f957-d3a7-4cc7-a3d2-79a6910f0c0en%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. > > -- > You received this message because you are subscribed to the Google Groups "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. > To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB07599B5E6D8ACF4650A07F439FF42%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=tr&q=https://groups.google.com/d/msgid/cp2k/ZR0P278MB07599B5E6D8ACF4650A07F439FF42%2540ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM&source=gmail&ust=1738898039881000&usg=AOvVaw0qjz5yJRYzWROdI0atGsVF">https://groups.google.com/d/msgid/cp2k/ZR0P278MB07599B5E6D8ACF4650A07F439FF42%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</a>. > <temperature.png> </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/45b50c6e-9abe-4cab-a83c-91ce6fad88c7n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/45b50c6e-9abe-4cab-a83c-91ce6fad88c7n%40googlegroups.com</a>.