Dear Matthias, Thank you for your suggestion. I was already using “ulimit -s unlimited”, but adding “export OMP_STACKSIZE=16M” didn’t help and I’m still getting the same segmentation fault. I’m including my submission script on CSCS cluster to provide all the settings for the cp2k run. Best wishes, Vladislav <div class="gmail_quote"><div dir="auto" class="gmail_attr">Dne středa 24. května 2023 v 9:06:47 UTC+2 uživatel Krack Matthias napsal: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Hi Vladislav Segmentation faults are often caused by an insufficient stack size. Try to set (assuming bash) “ulimit -s unlimited” and “export OMP_STACKSIZE=16M” before launching the cp2k run. HTH Matthias</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Vladislav Sláma <<a href data-email-masked rel="nofollow">sla...@gmail.com</a>> Date: Tuesday, 23 May 2023 at 18:36 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:18833] Dipole moment segmentation fault </div> Dear all, I’m trying to simulate optical spectra and plasmon resonance for different gold cluster sizes. In order to do that, I’m employing real time propagation after initial delta-pulse kick. For the smaller particle sizes (up to ~114 atoms) everything works well and I get reasonable spectra. However for the larger nanoparticle (178 atoms) I’m getting segmentation fault due to the calculation of the dipole moments. When I do not compute and print dipole moments, the real time propagation goes well without any problem. Could you please suggest me how to compute the dipole moment during the real time propagation to avoid this problem? Thank you. Best wishes, Vladislav </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f1ad08c5-e388-4e1a-bbbc-fbd46e715bf6n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=cs&q=https://groups.google.com/d/msgid/cp2k/f1ad08c5-e388-4e1a-bbbc-fbd46e715bf6n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1684998679058000&usg=AOvVaw3jpaJFCdBOGBMdV1ej-xGO"> https://groups.google.com/d/msgid/cp2k/f1ad08c5-e388-4e1a-bbbc-fbd46e715bf6n%40googlegroups.com</a>. </div> </div> </blockquote></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+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/28702a2a-4aee-472e-b616-6a748e291b8an%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/28702a2a-4aee-472e-b616-6a748e291b8an%40googlegroups.com</a>.