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<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Hi Ray<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language: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">
PREFERRED_DIAG_LIBRARY SL</a> in the input section &GLOBAL.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></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">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of Ray Schireman <raymondschireman@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Wednesday, 6 July 2022 at 18:23<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17276] CELL_OPT won't advance past 1st optimization step<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hi all,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></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.
<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Thank you for your time,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Ray<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">-- <br>
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<o:p></o:p></p>
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