Hi Yanyan,<div><br></div><div>I think there have been some compatability issues between CP2K and ELPA for a while. It's not your installation problem.</div><div>However, ELPA is usually faster than SL. So I suggest you try using ELPA at first. And based on my experience, ELPA works well for ENERGY and GEO_OPT. It usually has this issue in CELL_OPT.</div><div><br></div><div>Best,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年12月7日星期二 UTC+11 19:00:17<yanya...@gmail.com> 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 Hongyang<div><br></div><div>Thank you very much.</div><div>You are right, it works. So does the ELPA library have some wrong? Shall I reinstall the ELPA <span style="background-color:transparent">library?</span></div><div><br></div><div>Best,</div><div>Yanyan</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年12月7日星期二 UTC+8 14:06:05<<a href data-email-masked rel="nofollow">ma455...@gmail.com</a>> 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 <br><br><div>I guess it is caused by the ELPA library. You can try adding "<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#PREFERRED_DIAG_LIBRARY" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html%23PREFERRED_DIAG_LIBRARY&source=gmail&ust=1638951314161000&usg=AFQjCNHLCVxEmOl3V7i3iACHHKfuDzjLOw">PREFERRED_DIAG_LIBRARY</a> SL" in the global section.</div><div><br></div><div>Best,</div><div>Hongyang<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年12月7日星期二 UTC+11 13:52:31<<a rel="nofollow">yanya...@gmail.com</a>> 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">Dear All<div><br></div><div>I <span style="background-color:transparent">would like to do </span><span style="background-color:transparent">CELL_OPT for testing </span><span style="background-color:transparent">Iridium element. But the </span><span style="background-color:transparent">optimization </span><span style="background-color:transparent">lasted only one step. Then </span><span style="background-color:transparent">CELL_OPT seemed to have been suspended. Could anybody help me check the problem?</span></div><div><span style="background-color:transparent"><br></span></div><div><span style="background-color:transparent">The input and output files are attached.</span></div><div><span style="background-color:transparent">The output file's l</span><span style="background-color:transparent">ast few lines:</span></div><div><i> Convergence check :<br> Max. step size = 0.0054386256<br> Conv. limit for step size = 0.0030000000<br> Convergence in step size = NO<br> RMS step size = 0.0022203093<br> Conv. limit for RMS step = 0.0015000000<br> Convergence in RMS step = NO<br> Max. gradient = 0.0039399858<br> Conv. limit for gradients = 0.0004500000<br> Conv. for gradients = NO<br> RMS gradient = 0.0016084922<br> Conv. limit for RMS grad. = 0.0003000000<br> Conv. for gradients = NO<br> Pressure Deviation [bar] = -22059.3272696081<br> Pressure Tolerance [bar] = 100.0000000000<br> Conv. for PRESSURE = NO<br>---------------------------------------------------<br><br>--------------------------<br>OPTIMIZATION STEP: 2<br>--------------------------</i><br></div></blockquote></div></blockquote></div></blockquote></div>
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