<div dir="ltr">Hi Matthias,<div>It was the restart file. The job was actually a second restart (restart-2). When I edited the input file for restart-2, I commented the &SUBSYS and &CELL sections. This resulted in a restart file that did not have &COORD and &VELOCITY sections.</div><div> </div><div>Thanks, Jerry</div><div> On Wednesday, April 24, 2019 at 7:45:38 AM UTC-4, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"> <div lang="EN-US" link="blue" vlink="purple"> <div> Hi Jerry Well, then you should check your restart file. Matthias From: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="6tNTNy46AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="6tNTNy46AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> On Behalf Of Jerry Tanoury Sent: Mittwoch, 24. April 2019 13:29 To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="6tNTNy46AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> Subject: Re: [CP2K:11601] Restart error: An invalid set of cell vectors was specified. <div> Hi Matthias, <div> Thank you for the response. I followed your suggestion, but got the same error message. </div> <div> </div> <div> Jerry On Wednesday, April 24, 2019 at 3:14:40 AM UTC-4, Matthias Krack wrote: <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 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. Matthias From: <a>c...@googlegroups.com</a> <<a>c...@googlegroups.com</a>> On Behalf Of Jerry Tanoury Sent: Dienstag, 23. April 2019 20:43 To: cp2k <<a>c...@googlegroups.com</a>> Subject: [CP2K:11592] Restart error: An invalid set of cell vectors was specified. <div> Dear Forum, 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? ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ An invalid set of cell vectors was specified. The determinant * * | det(h) is too small * * O/| * * /| | * * / \ subsys/cell_types.F:355 * ******************************************************************************* Thank you, Jerry </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>c...@googlegroups.com</a>. To post to this group, send email to <a>c...@googlegroups.com</a>. 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