<div dir="ltr">Dear Thomas，<div><br></div><div>output file is attached. thanks!</div><div><br></div><div>Best regards,</div><div>Xiaokun<br><br>在 2020年6月7日星期日 UTC+8下午6:41:16，tkuehne写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space">Dear Xiaokun, <div><br></div><div>can you also provide the output file? </div><div><br></div><div>Cheers, </div><div>Thomas<br><div><br><blockquote type="cite"><div>Am 04.06.2020 um 11:54 schrieb Xiaokun Zhao <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="9pX1jbgpAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">zha...@gmail.com</a>>:</div><br><div><div dir="ltr">Dear CP2K users,<div><br></div><div>Now I'm running the AIMD simulation at 300K under NVT ensemble. I have two problems:</div><div><br></div><div>1) My calculation always breakdown after 200~300 aimd steps. I have changed several HPC to do the calculation, but got the same result. So, I don't think it's a hardware problem. I also check my input file for several times and I am not sure if there are some mistakes in it. </div><div><br></div><div>2) Also, I found that my calculation would become slower after dozens of aimd steps. I check the out file, it seems that the calculation needs more minimize step during the scf iterative process. It is strage that once I killed this calculation and make a restart. This scf  iterative process becomes very easy to converge, but as the calculation process it become slower soon.  I don't know why?</div><div><br></div><div>I attached my  input file cp2k.inp and cp2k-1.ener. </div><div><br></div><div>Thanks a lot for your help in advance.</div><div><br></div><div>Best regards,</div><div>Xiaokun</div><div><br></div><div><br></div></div><div><br></div>

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