<div dir="ltr">Many thanks everyone for the comments.<br><br>Michela, I reduced TIMECON and achieved equilibration. Thank you very much.<br><br>I didn’t reply sooner because somehow the message went to spam.<br><br>Best,<div><br></div><div>Emerson</div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">Em ter., 17 de jun. de 2025 às 08:13, Marcella Iannuzzi <<a href="mailto:marci.akira@gmail.com">marci.akira@gmail.com</a>> escreveu:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Emerson, <div><br></div><div>There is something going wrong in the simulation you posted.</div><div>The same step has been printed out multiple times (see the section of the energy file below).</div><div>Only 32 fs have been completed in total, which is not enough to determine whether the thermostat </div><div>is going to bring the system to the desired temperature.</div><div>Regards</div><div>Marcella</div><div><br></div><div><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2801.022729389</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2801.072794579</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2801.889037296</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2802.841863686</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2803.706763471</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2803.376106928</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2803.623549463</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2803.801165718</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2804.811095665</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2804.470775342</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2804.514003073</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2805.691727090</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2805.470237689</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2805.698754238</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2805.415502365</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2805.995257901</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2806.185929011</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2806.067843263</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2806.090844038</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2806.919571166</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2806.266657210</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2806.083707575</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2806.223140005</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2806.832137327</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2806.291292903</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2806.475402954</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2806.732517401</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2806.538222783</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2806.800985989</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2806.777102191</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2806.830183923</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2807.005762795</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2807.926197457</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2807.359545282</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2807.385383636</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2807.375495759</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2807.890949295</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2807.891639697</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2808.025214566</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2808.310062688</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2808.945081238</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2809.972221775</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2810.133391557</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2810.428579383</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2810.773275483</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2811.091263300</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0.500000 0.089569980 438.510524146 -562.901811460 -562.804542284 2811.309236270</span></p></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, June 17, 2025 at 1:03:28 PM UTC+2 <a href="mailto:emers...@gmail.com" target="_blank">emers...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Can someone kindly help me with this question?<br><div><br></div><div>Best,</div><div><br></div><div>Emerson</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Em sex., 13 de jun. de 2025 às 13:38, emerson p l <<a rel="nofollow">emers...@gmail.com</a>> escreveu:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p>Dear CP2K community,</p>
<p>I was running an MD simulation (using the "cp2k-md.inp" file) and noticed a possible issue.</p>
<p>Two energy files are being generated. One is called "cp2k-md-1.ener", which I believe is the main one, and another called "cp2k-md-1.bener", which I believe is related to the barostat.</p>
<p>The simulation I'm running is at 450 K. The issue is that in the "cp2k-md-1.bener" file, the temperature seems to be controlled (i.e., it fluctuates around 450 K). However, in the "cp2k-md-1.ener" file, it starts at 450 K but decreases and seems to fluctuate around ~250 K.</p>
<p>Could there be something wrong with my script? Or did I misunderstand what each file represents?</p>
<p>Thank you in advance.</p><p>Best,</p><p>Emerson</p>
<p></p></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
-- <br>
You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br>
To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/uNRDGN-YCFQ/unsubscribe" rel="nofollow" target="_blank">https://groups.google.com/d/topic/cp2k/uNRDGN-YCFQ/unsubscribe</a>.<br>
To unsubscribe from this group and all its topics, send an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br>
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/6d4ff181-5188-4d47-bf4a-561b0be90f13n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/6d4ff181-5188-4d47-bf4a-561b0be90f13n%40googlegroups.com</a>.<br>
</blockquote></div>
</blockquote></div>
<p></p>
-- <br>
You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br>
To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/uNRDGN-YCFQ/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/uNRDGN-YCFQ/unsubscribe</a>.<br>
To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/f1210fc8-7bee-488e-a1f0-eecb2d5f58a4n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/f1210fc8-7bee-488e-a1f0-eecb2d5f58a4n%40googlegroups.com</a>.<br>
</blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
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>.<br />
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/CAH%2BbL%3DeszBZRuaZ9p3MkwvU5RABybH6k2uEhtFp3FbPsj8X5iw%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAH%2BbL%3DeszBZRuaZ9p3MkwvU5RABybH6k2uEhtFp3FbPsj8X5iw%40mail.gmail.com</a>.<br />