<div>Johann, thank you so much for your response. I think I have those sections already as:</div><div><br /></div><div>&MOTION</div><div> <span style="color: rgb(0, 0, 0); font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; overflow-wrap: break-word; white-space: pre-wrap;"> &PRINT &RESTART SILENT ADD_LAST NUMERIC &EACH QS_SCF 1 &END EACH &END RESTART &END PRINT</span></div><div><span style="color: rgb(0, 0, 0); font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; overflow-wrap: break-word; white-space: pre-wrap;">(...)</span></div><div><span style="color: rgb(0, 0, 0); font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; overflow-wrap: break-word; white-space: pre-wrap;"><br /></span></div><div><span style="color: rgb(0, 0, 0); font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; overflow-wrap: break-word; white-space: pre-wrap;">and under FORCE_EVAL section:</span></div><div><span style="color: rgb(0, 0, 0); font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; overflow-wrap: break-word; white-space: pre-wrap;"> &PRINT &RESTART ON &END RESTART &END PRINT &END SCF </span><br /></div><div>I have not needed to change these specific settings in a while, and have ran multiple MD and GEO_OPT jobs in the past without this issue.<br /><span style="color: rgb(0, 0, 0); font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; overflow-wrap: break-word; white-space: pre-wrap;"> Is that what you meant? I am aware that I have RESTART SILENT in the MOTION block, but so far it has never been a problem for other MD or GEO_OPT. It would always print a restart regardless. I am now trying RESTART LOW under MOTION.<br /><br />Thank you very much,</span></div><div><span style="color: rgb(0, 0, 0); font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; overflow-wrap: break-word; white-space: pre-wrap;"><br /></span></div><div><span style="color: rgb(0, 0, 0); font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; overflow-wrap: break-word; white-space: pre-wrap;">Michela</span></div><div><br /> <br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, July 23, 2026 at 9:53:20 AM UTC-4 Johann Pototschnig wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Have you tried the explicit keywords? </div><div><br></div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/RESTART.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/RESTART.html&source=gmail&ust=1784915650670000&usg=AOvVaw2E2keJwFYVnb64ETvv6AGY">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/RESTART.html</a></div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT/RESTART.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT/RESTART.html&source=gmail&ust=1784915650670000&usg=AOvVaw0ITTe2CHr6p71f5GQVWdyN">https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT/RESTART.html</a></div><div><br></div><div><br></div><div>Also:</div><div><a href="https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-kp-1/h_sym_red.inp" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-kp-1/h_sym_red.inp&source=gmail&ust=1784915650670000&usg=AOvVaw3PXSQtIPz8ohDEgWWYdOzi">https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-kp-1/h_sym_red.inp</a></div><div><a href="https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-kp-1/h_sym_red_restart.inp" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-kp-1/h_sym_red_restart.inp&source=gmail&ust=1784915650670000&usg=AOvVaw2gvXQUuFTn_ITu3OGIoD_a">https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-kp-1/h_sym_red_restart.inp</a></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, July 22, 2026 at 11:16:22 PM UTC+2 Michela Cavalieri wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> <div dir="ltr"> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> Hello Dr. Stein, it is actually not printing a restart yet despite running after I changed the STRESS_TENSOR to NUMERICAL.</div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> <br> </div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> Any suggestions? I think part of the problem is that I was printing the restart EACH GEO_OPT 1, and since it did not complete GEO_OPT it did not print a restart. I am now trying to run it after changing that part of the print section to EACH QS_SCF 1.</div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> <br> </div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> In the meantime, is there anything else that jumps out to you as a culprit?</div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> <br> </div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> Thank you!<br> <br> Michela</div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> <br> </div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> <br> </div> <div></div> <hr style="display:inline-block;width:98%"> <div dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Frederick Stein <<a rel="nofollow">f.s...@hzdr.de</a>><br> <b>Sent:</b> Wednesday, July 15, 2026 12:16 PM<br> <b>To:</b> cp2k <<a rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject:</b> Re: [CP2K:22326] Troubleshooting: changing periodicity and index to radix array not found</font> <div> </div> </div> <div></div></div><div dir="ltr"><div> <div>No, your output file states that the given Poisson solver doesn't implement stress tensors for 2D-periodic systems. I am pretty sure that all Poisson solvers implement stress tensors for 3D-periodic systems but not necessarily for 1D or 2D systems. In a few cases, this has changed over the years.</div> <div><br> </div> <div>An alternative would be to describe your system as a 3D-periodic system if the boy in the non-periodic direction carries enough vacuum.</div> <div>Best</div> <br> <div> <div dir="auto">Michela Cavalieri schrieb am Mittwoch, 15. Juli 2026 um 18:01:49 UTC+2:<br> </div> <blockquote style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> Please scrap the first part of my question. I am seeing now that they should match. I will leave it at this: trying NUMERICAL stress tensor. Will update here if it works or if I get an updated error message. Thanks :)<br> <br> <div> <div dir="auto">On Wednesday, July 15, 2026 at 12:00:17 PM UTC-4 Michela Cavalieri wrote:<br> </div> <blockquote style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> Hello Dr. Stein, thank you for your reply! I am actually a little confused about this comment you made: " I am not sure which Poisson solver implements stress tensors with PERIODIC XY. ". I thought MT, IMPLICIT and WAVELET solvers were available for 2D systems. Does this only refer to the electrostatics? In other words, could I use PERIODIC XY unit cell (CELL) but PERIODIC XYZ electrostatics in POISSON_SOLVER?<br> <br> <div>Funnily enough, while I was trying to understand this, I found this <a href="https://groups.google.com/g/cp2k/c/-pJubMFm70Y" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/g/cp2k/c/-pJubMFm70Y&source=gmail&ust=1784915650670000&usg=AOvVaw2_cXuo8xXwbw0n8mIK1lLW"> thread from last year where the two of spoke about a similar issue</a>! I am now trying NUMERICAL stress tensor following your advice (left the system in 2D for now).</div> <div><br> </div> <div>Thank you,</div> <div> <div dir="auto">On Wednesday, July 15, 2026 at 9:44:24 AM UTC-4 Frederick Stein wrote:<br> </div> <blockquote style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> <div>Dear Michela,</div> <div>These are great news! You may try to reduce the print level again to have a less verbose CP2K. I guess that the missing restart file is related to CP2K aborting before finishing the first optimization step. You will need to employ PERIODIC XYZ instead of PERIODIC XY. I am not sure which Poisson solver implements stress tensors with PERIODIC XY.</div> <div>Best,</div> <div>Frederick</div> <br> <div> <div dir="auto">Michela Cavalieri schrieb am Mittwoch, 15. Juli 2026 um 15:35:46 UTC+2:<br> </div> <blockquote style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> <div>Good morning Dr. Stein and CP2K community!</div> <div><br> </div> <div>I have an update. With the library you suggested, the job ran (thank you!!). However, no .restart file was generated, so I am a little confused.</div> <div><br> </div> <div>The changes I made, as mentioned earlier, include the new library you suggested + PRINT_LEVEL HIGH.<br> <br> The files that were generated include:<br> - .out and .err (attached)<br> - a number of localLog.out files<br> - a number of nonbonded_nl.out files<br> - ELF, efield, hartree, ELECTRON_DENSITY, TOTAL_DENSITY, WFN cubes<br> - a restart.wfn file</div> <div><br> </div> <div>but no restart!!! Now, my geo_opt is not done, so I was planning on restarting and I would normally write the file myself, but coordinates, cell dimensions, velocities etc were not printed as individual files or as part of the output. Is there anything I should fix in my original script to ensure a restart gets printed? I could maybe just switch back to PRINT_LEVEL LOW like I had before.<br> <br> </div> <div>Notably for the output and error files,</div> <div>1. The .err reports an OpenFabrics error.</div> <div>2. The .out reports some problems, such as: "Stress Tensor not tested for 2D Systems" (aborted after); "Berry phase moments for non uniform MOs' occupation numbers not implemented".</div> <div></div> <div><br> Kindly let me know if I should upload anything else!</div> <div><br> </div> <div>Thank you, </div> <div><br> </div> <div>Michela</div> <div> <div dir="auto">On Tuesday, July 14, 2026 at 9:40:29 AM UTC-4 Michela Cavalieri wrote:<br> </div> <blockquote style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> <div>Dr. Stein, thank you so much for your help! Sorry for the long time to respond on my end as well. For some reason, I did not receive an email notification! I am trying FFTW3 now and increased the print level to HIGH. I will update you as soon as possible.</div> <div><br> </div> <div>Thank you very much!<br> Michela</div> <br> <div> <div dir="auto">On Thursday, July 9, 2026 at 11:25:07 AM UTC-4 Stein, Dr. Frederick wrote:<br> </div> <blockquote style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> Dear Michela, <br> Sorry for the long time to respond. I guess it is just a very special <br> question. <br> Your system may be too large for the internal FFT library. Please consider <br> PREFERRED_FFT_LIBRARY FFTW3. I have just run the calculation with FFTW3 but <br> replaced your system with hydrogen such that the underlying FFT-grids should <br> be the same. If you still observe an error, could you increase the print <br> level and send a suitable output file. <br> Best, <br> Frederick <br> </blockquote> </div> </blockquote> </div> </blockquote> </div> </blockquote> </div> </blockquote> </div> </blockquote> </div> <p></p></div></div><div dir="ltr"><div> -- <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 rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/4ae1cd77-0937-4f79-9692-14aba1bac6f7n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/4ae1cd77-0937-4f79-9692-14aba1bac6f7n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1784915650670000&usg=AOvVaw3trIoGRKjcO8eWPoYx9OgP"> https://groups.google.com/d/msgid/cp2k/4ae1cd77-0937-4f79-9692-14aba1bac6f7n%40googlegroups.com</a>.<br> </div> </div> </blockquote></div></blockquote></div> <p></p> -- <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">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/d46ace5a-3eca-4ace-b173-bcd537f00d32n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/d46ace5a-3eca-4ace-b173-bcd537f00d32n%40googlegroups.com</a>.<br />