Thanks all for the suggestions. Finally, restarting the computer helped, no idea what happened. I will try some more things to reproduce it.
(actually it runs with OMP_NUM_THREADS=8, just as test.) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pbl...@theochem.tuwien.ac.at] Gesendet: Donnerstag, 10. Juni 2021 14:40 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] segmentation fault in lapwso Please set OMP_NUM_THREADS to 1 and rerun. I had such a seg.fault once and suspect that there is a problem either with our OMP parallelization or the pthread-library. If I remember correctly, it even worked with OMP_NUM_THREADS=6 ! and my conclusion was that it was a problem with intel. Otherwise, compile with -C and rerun, and/or compile with gfortran and openblas if possible and finally, we need the case for debugging. Regards Am 10.06.2021 um 13:17 schrieb Fecher, Gerhard: > Dear all, > while running a -so calculation I hit a segmentation fault in lapwso (see > below) with the latest version Wien2k21.1 that does NOT appear in 19.2. > (appeared for two different systems in fresh directories) > > Did someone experience the same, or did I miss a report and may be not up to > date? > > I used all settings the same (mostly default values), and the same compilers > and options (Intel OneAPI 2021 2.0 and Parallel Studio XE 2017.4.056) for > both versions, 21.1 and 19.2 > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PC Routine Line Source > lapwso 000000000046CE0A Unknown Unknown Unknown > libpthread-2.22.s 00002AFBCC6DAB10 Unknown Unknown Unknown > libiomp5.so 00002AFBCCF2C8E8 Unknown Unknown Unknown > lapwso 000000000049F7A6 Unknown Unknown Unknown > lapwso 0000000000421E9E hmsec_ 926 hmsec.F > > line 926 is; deallocate(meigve) > indeed, if this is the correct line at all. > > indeed in 21.2 (I have seen that hmsec.F is different in 19.2) > > Thanks for any suggestions that help > > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Physics > Johannes Gutenberg - University > 55099 Mainz > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ----------------------------------------------------------------------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at ------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
