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<div class="gmail_quote"><div dir="auto" class="gmail_attr">4 Şubat 2025 Salı tarihinde saat 11:46:32 UTC+3 itibarıyla Jürg Hutter 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;">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=1738897701787000&usg=AOvVaw0vkXFEZlSHScjyrhY0YPCU">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=1738897701787000&usg=AOvVaw1WLeLnA861fA5BHDefWFqi">https://groups.google.com/d/msgid/cp2k/4938f957-d3a7-4cc7-a3d2-79a6910f0c0en%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. </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/cf1a449b-ea1e-49d1-a7f2-4f05b233a23fn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/cf1a449b-ea1e-49d1-a7f2-4f05b233a23fn%40googlegroups.com</a>.