Hi Matthias, <div><br></div><div>That's very strange. I tried a calculation again on Argon, but this does not fix the problem. </div><div><br></div><div>-N<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, October 21, 2022 at 9:08:29 PM UTC-7 Matthias Krack wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Hello Nick<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">The failures are possibly caused by the keyword WAVEFUNCTION COMPLEX. I observe that the regression test QS/regtest-kp-2/cc2.inp often fails because of
<a href="https://github.com/cp2k/cp2k/issues/2117" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k/issues/2117&source=gmail&ust=1666498674880000&usg=AOvVaw0Xc6apkUY8UGJ3hC3mdk_v">this issue</a> related to zgemv of OpenBLAS.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Best<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Nicholas Winner <<a href data-email-masked rel="nofollow">nwi...@berkeley.edu</a>><br>
<b>Date: </b>Saturday, 22 October 2022 at 01:17<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:17924] CP2K Hangs for CellOpt+kpoints in certain systems.<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hello all,<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I'm doing some cell optimizations using kpoints with CP2K. I have never had a problem with the geo_opt module, but cell_opt is hanging very often for a number of systems. <u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Usually, the calculation will proceed for 1-3 optimization steps, and then it will hang at the start of a new SCF loop. I have found that sometimes the behavior is fixed by using
direct_p_mixing instead of broyden_mixing, but this is not a consistent fix.<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I've noticed the problem using both v9.1 and v2022.1, I've also tried a build on 3 different clusters and found the same behavior. <u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Does anyone have experience with this and can offer advice? I've attached an example for Argon, which has this problem very consistently. The output goes until the calculation gets
stuck.<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thanks,<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Nick<u></u><u></u></span></p>
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</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">--
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