<div>That worked, thank you!</div><div><br></div><div>Ray<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, July 7, 2022 at 3:13:58 AM UTC-4 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="DE-CH">Hi Ray<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">It is possible that your job is hanging because you are using ELPA. Try to use the ScaLAPACK library instead by adding the keyword
<a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/GLOBAL.html#PREFERRED_DIAG_LIBRARY" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/GLOBAL.html%23PREFERRED_DIAG_LIBRARY&source=gmail&ust=1657384923051000&usg=AOvVaw2ugUJeRrUJM3i1g5LpLrBI">
PREFERRED_DIAG_LIBRARY SL</a> in the input section &GLOBAL.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> <u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH"> <u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH">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="DE-CH"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><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 Ray Schireman <<a href data-email-masked rel="nofollow">raymonds...@gmail.com</a>><br>
<b>Reply to: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Date: </b>Wednesday, 6 July 2022 at 18:23<br>
<b>To: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:17276] CELL_OPT won't advance past 1st optimization step<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hi all,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I'm attempting to optimize an organic solid with a direct cell opt, but the simulation gets stuck at the first BFGS step. The simulation is still running (CPU resources are being consumed), but nothing is happening.
 The internal pressure is huge at step 0, but I'm not sure how to fix that. I've attached the input and output files, any help would be appreciated.
<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Thank you for your time,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Ray<u></u><u></u></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">-- <br>
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