<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">On a closely-related note…<div><br></div><div>Since normal vibrational analysis is not restartable, but mode-selective vibrational analysis is… Is there any drawback to using mode-selective and choosing all atoms, and then restarting as necessary until all modes have converged? Given the queue time limit imposed by my HPC resources, this seems to me the only way to get the job done. Are there any pitfalls one should bear in mind?</div><div><br></div><div>Thanks,</div><div>Eric</div><div><br><div><br><blockquote type="cite"><div>On Feb 9, 2023, at 6:03 AM, Krack Matthias <matthias.krack@psi.ch> wrote:</div><br class="Apple-interchange-newline"><div><meta charset="UTF-8"><div class="WordSection1" style="page: WordSection1; caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><div style="margin: 0cm; font-size: 10pt; font-family: Calibri, sans-serif;"><span lang="EN-US" style="font-size: 11pt;">It is not possible to restart a vibrational analysis run. Such a functionality is not implemented.<o:p></o:p></span></div><div style="margin: 0cm; font-size: 10pt; font-family: Calibri, sans-serif;"><span lang="EN-US" style="font-size: 11pt;"><o:p> </o:p></span></div><div style="border-style: solid none none; border-top-width: 1pt; border-top-color: rgb(181, 196, 223); padding: 3pt 0cm 0cm;"><p class="MsoNormal" style="margin: 0cm 0cm 12pt 36pt; font-size: 10pt; font-family: Calibri, sans-serif;"><b><span style="font-size: 12pt;">From:<span class="Apple-converted-space"> </span></span></b><span style="font-size: 12pt;"><a href="mailto:cp2k@googlegroups.com" style="color: blue; text-decoration: underline;">cp2k@googlegroups.com</a><span class="Apple-converted-space"> </span><<a href="mailto:cp2k@googlegroups.com" style="color: blue; text-decoration: underline;">cp2k@googlegroups.com</a>> on behalf of Zac Smith <<a href="mailto:qingxinzhang6@gmail.com" style="color: blue; text-decoration: underline;">qingxinzhang6@gmail.com</a>><br><b>Date:<span class="Apple-converted-space"> </span></b>Thursday, 9 February 2023 at 02:54<br><b>To:<span class="Apple-converted-space"> </span></b>cp2k <<a href="mailto:cp2k@googlegroups.com" style="color: blue; text-decoration: underline;">cp2k@googlegroups.com</a>><br><b>Subject:<span class="Apple-converted-space"> </span></b>[CP2K:18425] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?<o:p></o:p></span></p></div><div><div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;"><span style="font-size: 11pt;">Hello cp2k users, <o:p></o:p></span></div></div><div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;"><span style="font-size: 11pt;">I used a virtual machine to do vibration analysis with cp2k, but the task was killed when the hard disk was full, and the output file only contains out, molden, cube, and the eig file of size 0. Can the calculation be continued in this case?<o:p></o:p></span></div><div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;"><span style="font-size: 11pt;">--<span class="Apple-converted-space"> </span><br>You received this message because you are subscribed to the Google Groups "cp2k" group.<br>To unsubscribe from this group and stop receiving emails from it, send an email to<a href="mailto:cp2k+unsubscribe@googlegroups.com" style="color: blue; text-decoration: underline;">cp2k+unsubscribe@googlegroups.com</a>.<br>To view this discussion on the web visit<span class="Apple-converted-space"> </span><a href="https://groups.google.com/d/msgid/cp2k/9d914e4f-bcb1-42ae-9b02-6c14f6fec8a5n%40googlegroups.com?utm_medium=email&utm_source=footer" style="color: blue; text-decoration: underline;">https://groups.google.com/d/msgid/cp2k/9d914e4f-bcb1-42ae-9b02-6c14f6fec8a5n%40googlegroups.com</a>.<o:p></o:p></span></div></div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; 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