Dear
Marcella,<div><br></div><div>I indeed didn't optimize it before.Your answer and subsequent mentions are very helpful to me.Many thanks!</div><div><br></div><div><div>Sincerely,</div><div>Yibo Wang</div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年12月16日星期五 UTC+8 21:11:04<Marcella Iannuzzi> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Yibo<div><br></div><div>The quick temperature increase might be due to a bad initial structure. Difficult to guess with no information. </div><div><br></div><div>The warning tells you that with this type of velocity rescaling the canonical ensemble is not correctly sampled</div><div>Hence if the goal is to extract from the simulation physical quantities as ensemble averages or the statistical mechanics functions, the generated trajectory is not appropriate. </div><div>Such rescaling is often used only in the equilibration phase. </div><div><br>Kind regards</div><div>Marcella</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, December 16, 2022 at 6:39:48 AM UTC+1 <a href data-email-masked rel="nofollow">yibow...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<span style="color:rgb(49,53,59);line-height:22.4px;font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;word-break:break-word!important">Dear </span><span style="color:rgb(49,53,59);line-height:22.4px;font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;word-break:break-word!important">users and developers</span><span style="color:rgb(49,53,59);line-height:22.4px;font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;word-break:break-word!important">,</span></div><div><span> </span></div><div><span style="line-height:1.6"> When I was executing an AIMD task I set the temperature to 300K using the Nose thermostat but I found the temperature rose to about 1300K.Is this phenomenon normal?To solve this problem I used the keyword TIME_TOL and found it works,but the output file gave me a warning before it started the formal computation.</span><span style="line-height:22.4px">Will this affect the accuracy of the results?</span></div><div><span style="line-height:22.4px"><br></span></div><div><span style="line-height:22.4px">Thanks a lot for your help!</span></div><div><span style="line-height:22.4px"><br></span></div><div><span style="line-height:22.4px">Sincerely,</span></div><div><span style="line-height:22.4px">Yibo Wang</span></div><div><img src="https://groups.google.com/group/cp2k/attach/1adfa838d254/533C806E-3BA5-4F63-87FC-EB11C5AFA240.png?part=0.0.1&view=1" style="max-width:unset"><span style="line-height:22.4px"><br></span></div><div><img src="https://groups.google.com/group/cp2k/attach/1adfa838d254/C0661839-6E7B-4CDC-A2B7-948458F568C6.png?part=0.0.2&view=1" style="max-width:unset"><br></div>
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