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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">A single water molecule has only a few degrees of freedoms which results in large temperature fluctuations when potential energy is transferred to kinetic energy.
Try a larger water sample, e.g. 32 molecules, since these fluctuations should average out more and more for larger systems.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>Junbo Lu<br>
<b>Gesendet:</b> Freitag, 15. Januar 2021 13:03<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> [CP2K:14555] AIMD simulation of a single water molecule<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Hi,<o:p></o:p></p>
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<p class="MsoNormal"> I am trying to use CP2K to run NVT simulation for a single water molecule. But I find that the temperature fluctuates seriously. I can not get equilibrium temperature. I set the temprature as 300 K in the input file. But the temperatures
in energy file are:<o:p></o:p></p>
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<p class="MsoNormal">......<o:p></o:p></p>
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<div>
<p class="MsoNormal"> 3070 1535.000000 0.002485140 523.162866214<o:p></o:p></p>
</div>
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<p class="MsoNormal"> 3071 1535.500000 0.002714404 571.426577303<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"> 3072 1536.000000 0.003027088 637.251846392<o:p></o:p></p>
</div>
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<p class="MsoNormal"> 3073 1536.500000 0.003313526 697.551698813<o:p></o:p></p>
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<p class="MsoNormal"> 3074 1537.000000 0.003476351 731.829047391<o:p></o:p></p>
</div>
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<p class="MsoNormal"> 3075 1537.500000 0.003472049 730.923409677<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"> 3076 1538.000000 0.003333209 701.695321066<o:p></o:p></p>
</div>
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<p class="MsoNormal"> 3077 1538.500000 0.003153364 663.834925398<o:p></o:p></p>
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<p class="MsoNormal"> 3078 1539.000000 0.003034701 638.854429382<o:p></o:p></p>
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<p class="MsoNormal"> 3079 1539.500000 0.003026153 637.054856190<o:p></o:p></p>
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<div>
<p class="MsoNormal"> 3080 1540.000000 0.003093963 651.330091922<o:p></o:p></p>
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<p class="MsoNormal">......<o:p></o:p></p>
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<p class="MsoNormal"> The last column is temperature. Could anyone help me? I would be very appreciated!<o:p></o:p></p>
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<p class="MsoNormal"> With my best regards,<o:p></o:p></p>
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<p class="MsoNormal"> Junbo<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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