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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Hi Mohammad<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="EN-US" style="mso-fareast-language:EN-US">The current CP2K release 2022.1 prints in that case the more informative error message: “PRECONDITIONER FULL_ALL is not compatible with ROTATION.”<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="EN-US" style="mso-fareast-language:EN-US">HTH<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="EN-US" style="mso-fareast-language:EN-US">Matthias<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>
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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 Mohammad Izadi <izadi0511@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Sunday, 28 August 2022 at 06:42<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17561] CPASSERT failed<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">Dear CP2K developers, <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 have got the frequent error called "<b>CPASSERT failed</b>", I have gone through the discussions within the group to find solution but I could not solve the error! Whenever I remove the NO radical from the system
and make comment some relative lines in input file it dose work properly for pure water. In- and output files are attached for both of the systems. I am using version 5.1of cp2k. I highly appreciate any help.
<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"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">*******************************************************************************<br>
* ___ *<br>
* / \ *<br>
* [ABORT] *<br>
* \___/ CPASSERT failed *<br>
* | *<br>
* O/| *<br>
* /| | *<br>
* / \ qs_scf.F:785 *<br>
*******************************************************************************<br>
<br>
<br>
===== Routine Calling Stack =====<br>
6 init_scf_loop<br>
5 scf_env_do_scf<br>
4 qs_energies<br>
3 qs_forces<br>
2 qs_mol_dyn_low<br>
1 CP2K<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"><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">Best regards, <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Mohammad Ebrahim Izadi <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">-- <br>
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