<div dir="ltr">Hi,<div> The attachments are the input file and energy file.</div><div> With my best regards,</div><div> Junbo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">suncsu <<a href="mailto:5056...@qq.com">5056...@qq.com</a>> 于2021年1月15日周五 下午8:07写道：<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>Hi, </div><div> You need to provide the inp file so that we can know what the problem is.</div><div> </div><div> suncsu</div><div><div><br></div><div style="font-size:12px;font-family:"Arial Narrow";padding:2px 0px">------------------ 原始邮件 ------------------</div><div style="font-size:12px;background:rgb(239,239,239);padding:8px"><div><b>发件人:</b> "cp2k" <<a href="mailto:luju...@gmail.com" target="_blank">luju...@gmail.com</a>>;</div><div><b>发送时间:</b> 2021年1月15日(星期五) 晚上8:02</div><div><b>收件人:</b> "cp2k"<<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>>;</div><div></div><div><b>主题:</b> [CP2K:14555] AIMD simulation of a single water molecule</div></div><div><br></div>Hi,<div> 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:</div><div>......</div><div><div> 3070 1535.000000 0.002485140 523.162866214</div><div> 3071 1535.500000 0.002714404 571.426577303</div><div> 3072 1536.000000 0.003027088 637.251846392</div><div> 3073 1536.500000 0.003313526 697.551698813</div><div> 3074 1537.000000 0.003476351 731.829047391</div><div> 3075 1537.500000 0.003472049 730.923409677</div><div> 3076 1538.000000 0.003333209 701.695321066</div><div> 3077 1538.500000 0.003153364 663.834925398</div><div> 3078 1539.000000 0.003034701 638.854429382</div><div> 3079 1539.500000 0.003026153 637.054856190</div><div> 3080 1540.000000 0.003093963 651.330091922</div></div><div>......</div><div> The last column is temperature. Could anyone help me? I would be very appreciated!</div><div> With my best regards,</div><div> Junbo</div><div><br></div><div><br></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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/6f6edb5b-e3ee-4d3a-a576-07d9cb09da5en%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/6f6edb5b-e3ee-4d3a-a576-07d9cb09da5en%40googlegroups.com</a>.<br></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/Jk8x8mL-tvo/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/Jk8x8mL-tvo/unsubscribe</a>.<br>
To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/tencent_4A04F8221BDA45F690A4DF41D184E36DE508%40qq.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/tencent_4A04F8221BDA45F690A4DF41D184E36DE508%40qq.com</a>.<br>
</blockquote></div>