<html 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=us-ascii"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> Without input and output of your run, it is difficult to give advice.<o:p></o:p> <o:p> </o:p> <div id="mail-editor-reference-message-container"> <div> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of qinia...@gmail.com <qinianlian@gmail.com> Date: Monday, 3 July 2023 at 08:32 To: cp2k <cp2k@googlegroups.com> Subject: [CP2K:19045] Higher cut-off (>280Ry) run interruptions<o:p></o:p> </div> Simulation system: Water clusters<o:p></o:p> <div> Software: CP2K 2022.1 Description of the problem: In AIMD simulation, if the plane wave truncation energy CUTOFF=280 Ry and REL_CUTOFF=40 Ry in GPW calculation, the operation can be executed normally; but once CUTOFF is raised, the operation is abnormally interrupted, and there is no error reported in the *.out file. The output is stuck in: ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------<o:p></o:p> <div> The system error is: forrtl: severe (174): SIGSEGV, segmentation fault occurred; the solution found in CP2K Google Group is to set: OMP_STACKSIZE=16M. However, after trying to set OMP_STACKSIZE to 16M, 64M and 256M respectively, the problem still cannot be solved. However, after trying to set OMP_STACKSIZE to 16M, 64M and 256M respectively, the problem still could not be solved, and the error was still interrupted (popt, psmp versions both report error).<o:p></o:p> </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+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/435e00e9-7502-407e-bbeb-2743e24e857en%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/435e00e9-7502-407e-bbeb-2743e24e857en%40googlegroups.com</a>.<o:p></o:p> </div> </div> </div> </body> </html> -- 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/ZRAP278MB08274267DD41C99F88C4154FF429A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB08274267DD41C99F88C4154FF429A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.