<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="EN-US" link="blue" vlink="purple"> <div class="WordSection1"> Hi Jerry<o:p></o:p> <o:p> </o:p> Well, then you should check your restart file.<o:p></o:p> <o:p> </o:p> Matthias<o:p></o:p> <o:p> </o:p> From: cp...@googlegroups.com <...@googlegroups.com> On Behalf Of Jerry Tanoury Sent: Mittwoch, 24. April 2019 13:29 To: cp2k <...@googlegroups.com> Subject: Re: [CP2K:11601] Restart error: An invalid set of cell vectors was specified.<o:p></o:p> <o:p> </o:p> <div> Hi Matthias,<o:p></o:p> <div> Thank you for the response. I followed your suggestion, but got the same error message. <o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> Jerry On Wednesday, April 24, 2019 at 3:14:40 AM UTC-4, Matthias Krack wrote:<o:p></o:p> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> Hi Jerry<o:p></o:p> <o:p></o:p> 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> <o:p></o:p> Matthias<o:p></o:p> <o:p></o:p> From: <a href="javascript:" target="_blank">c...@googlegroups.com</a> <<a href="javascript:" target="_blank">c...@googlegroups.com</a>> On Behalf Of Jerry Tanoury Sent: Dienstag, 23. April 2019 20:43 To: cp2k <<a href="javascript:" target="_blank">c...@googlegroups.com</a>> Subject: [CP2K:11592] Restart error: An invalid set of cell vectors was specified.<o:p></o:p> <o:p></o:p> <div> Dear Forum,<o:p></o:p> 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> *******************************************************************************<o:p></o:p> * ___ *<o:p></o:p> * / \ *<o:p></o:p> * [ABORT] *<o:p></o:p> * \___/ An invalid set of cell vectors was specified. The determinant *<o:p></o:p> * | det(h) is too small *<o:p></o:p> * O/| *<o:p></o:p> * /| | *<o:p></o:p> * / \ subsys/cell_types.F:355 *<o:p></o:p> *******************************************************************************<o:p></o:p> Thank you,<o:p></o:p> Jerry<o:p></o:p> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank">c...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank">c...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank"> https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank"> https://groups.google.com/d/optout</a>.<o:p></o:p> </div> </div> </blockquote> </div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>.<o:p></o:p> </div> </body> </html>