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<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Jerry<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">You commented the &SUBSYS section in your input which includes the &CELL section. These sections are needed even though its input parameters will
be overwritten by the information read from a restart file.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>Jerry Tanoury<br>
<b>Sent:</b> Dienstag, 23. April 2019 20:43<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:11592] Restart error: An invalid set of cell vectors was specified.<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Dear Forum,<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">I am getting the following error message (below) when attempting to restart my NVE MD calculation. The initial job (40K timepoints, 0.5 fs steps) ran to completion, but my system
was not fully equilibrated. I attempted to extend the equilibration with another 20K points via a restart, but got the error below. I have attached my input and output files for the restart job. Is there something I’m missing?<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;text-autospace:none"><span style="font-size:9.0pt;font-family:"Courier New"">*******************************************************************************</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;text-autospace:none"><span style="font-size:9.0pt;font-family:"Courier New""> * ___ *</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;text-autospace:none"><span style="font-size:9.0pt;font-family:"Courier New""> * / \ *</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;text-autospace:none"><span style="font-size:9.0pt;font-family:"Courier New""> * [ABORT] *</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;text-autospace:none"><span style="font-size:9.0pt;font-family:"Courier New""> * \___/ An invalid set of cell vectors was specified. The determinant *</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;text-autospace:none"><span style="font-size:9.0pt;font-family:"Courier New""> * | det(h) is too small *</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;text-autospace:none"><span style="font-size:9.0pt;font-family:"Courier New""> * O/| *</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;text-autospace:none"><span style="font-size:9.0pt;font-family:"Courier New""> * /| | *</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;text-autospace:none"><span style="font-size:9.0pt;font-family:"Courier New""> * / \ subsys/cell_types.F:355 *</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;text-autospace:none"><span style="font-size:9.0pt;font-family:"Courier New""> *******************************************************************************</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Thank you,<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Jerry<o:p></o:p></p>
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