It is hard to know exactly. Probably something in lapw0/1/2 went wrong and that is creating other problems but you have not provided enough info. *Please provide your struct file & how you initialized *Run "Check-mixing_lapw" and provide the output. (I think I have the name right but I don't currently have access, so also maybe Check-mixing.)
--- Professor Laurence Marks (Laurie) www.numis.northwestern.edu https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Tue, Jun 11, 2024, 01:45 Pranjal Nandi <[email protected]> wrote: > Dear Community, > > Hello. > > I started using a supercomputer recently and installed the WIEN2K 23.2. > > While running run_lapw -ec 0.001, I am getting the following unexpected > end to the SCF cycle. > > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > if: Expression Syntax. > > And after this, if I run the run_lapw -ec 0.001 -NI for 2-3 times > individually, I am getting the following error. > > > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PC Routine Line > Source > libpthread-2.28.s 000015348EA01C20 Unknown Unknown Unknown > libmkl_def.so.2 0000153482C32755 Unknown Unknown Unknown > libmkl_def.so.2 0000153482C39628 mkl_lapack_ps_def Unknown Unknown > libmkl_core.so.2 0000153485F07E3C mkl_lapack_dgeev Unknown Unknown > libmkl_intel_lp64 000015348D6D5F2D mkl_lapack__dgeev Unknown Unknown > mixer 000000000048087A ispositive_ 121 > ModeBracket.f > mixer 000000000047FF95 modebracket_ 34 > ModeBracket.f > mixer 000000000044FC53 modeswitch_ 73 > ModeSwitch.f > mixer 0000000000462462 qmix9_ 904 qmix9.f > mixer 000000000041BCEE MAIN__ 1565 mixer.F > mixer 0000000000404BDD Unknown Unknown Unknown > libc-2.28.so 00001534852C9493 __libc_start_main Unknown > Unknown > mixer 0000000000404AFE Unknown Unknown Unknown > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PC Routine Line > Source > libpthread-2.28.s 000015348EA01C20 Unknown Unknown Unknown > libiomp5.so 000015348E0F6271 Unknown Unknown Unknown > libiomp5.so 000015348E0FEA76 Unknown Unknown Unknown > ld-2.28.so 000015348EC1EC96 Unknown Unknown > Unknown > libc-2.28.so 00001534852DFB0C Unknown Unknown > Unknown > libc-2.28.so 00001534852DFC40 on_exit Unknown > Unknown > mixer 000000000049028A Unknown Unknown Unknown > mixer 0000000000404549 Unknown Unknown Unknown > libpthread-2.28.s 000015348EA01C20 Unknown Unknown Unknown > libmkl_def.so.2 0000153482C32755 Unknown Unknown Unknown > libmkl_def.so.2 0000153482C39628 mkl_lapack_ps_def Unknown Unknown > libmkl_core.so.2 0000153485F07E3C mkl_lapack_dgeev Unknown Unknown > libmkl_intel_lp64 000015348D6D5F2D mkl_lapack__dgeev Unknown Unknown > mixer 000000000048087A ispositive_ 121 > ModeBracket.f > mixer 000000000047FF95 modebracket_ 34 > ModeBracket.f > mixer 000000000044FC53 modeswitch_ 73 > ModeSwitch.f > mixer 0000000000462462 qmix9_ 904 qmix9.f > mixer 000000000041BCEE MAIN__ 1565 mixer.F > mixer 0000000000404BDD Unknown Unknown Unknown > libc-2.28.so 00001534852C9493 __libc_start_main Unknown > Unknown > mixer 0000000000404AFE Unknown Unknown Unknown > > > stop error > > > > > They dayfile is as the following. > > > start (Mon Jun 10 18:06:16 CEST 2024) with lapw0 (40/99 to go) > > cycle 1 (Mon Jun 10 18:06:16 CEST 2024) (40/99 to go) > > > lapw0 (18:06:16) 2.245u 0.088s 0:00.55 421.8% 0+0k 0+0io 0pf+0w > > lapw1 (18:06:16) 15.769u 0.892s 0:04.19 397.3% > 0+0k 0+0io 0pf+0w > > lapw2 (18:06:21) 4.391u 0.372s 0:01.22 390.1% 0+0k 0+0io > 0pf+0w > > lcore (18:06:22) 0.015u 0.020s 0:00.03 100.0% 0+0k 0+0io 0pf+0w > > mixer (18:06:23) > Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEBAL. > 0.331u 0.043s 0:00.08 462.5% 0+0k 0+0io 0pf+0w > error: command /gpfs/data/fs71973/pranjal222/src/wien2k/mixer mixer.def > failed > > > stop error > Calculating TiC in /home/fs71973/pranjal222/WIEN2k/TiC > on l50.vsc.xcat with PID 3206379 > using WIEN2k_23.2 (Release 9/3/2022) in > /gpfs/data/fs71973/pranjal222/src/wien2k > > > start (Mon Jun 10 18:06:16 CEST 2024) with lapw0 (40/99 to go) > > cycle 1 (Mon Jun 10 18:06:16 CEST 2024) (40/99 to go) > > > lapw0 (18:06:16) 2.245u 0.088s 0:00.55 421.8% 0+0k 0+0io 0pf+0w > > lapw1 (18:06:16) 15.769u 0.892s 0:04.19 397.3% > 0+0k 0+0io 0pf+0w > > lapw2 (18:06:21) 4.391u 0.372s 0:01.22 390.1% 0+0k 0+0io > 0pf+0w > > lcore (18:06:22) 0.015u 0.020s 0:00.03 100.0% 0+0k 0+0io 0pf+0w > > mixer (18:06:23) > Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEBAL. > 0.331u 0.043s 0:00.08 462.5% 0+0k 0+0io 0pf+0w > error: command /gpfs/data/fs71973/pranjal222/src/wien2k/mixer mixer.def > failed > > > stop error > > > > > I am absolutely lost at this stage and have no clue how to fix it. > > > Strangely, I also dont see any stdout. I only see dayfile. What could be > the reason? > > > It would be very helpful if someone can kindly help me. > > > Regards, > > Pranjal > > > > _____________________________________________________ > > > > > Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir > informació confidencial o protegida legalment i s’adreça exclusivament a la > persona o entitat destinatària. Si no consteu com a destinatari final o no > teniu l’encàrrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, > modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si > l’heu rebut per error, informeu-ne el remitent i elimineu del sistema tant > el missatge com els fitxers adjunts que hi pugui haver. > > Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener > información confidencial o legalmente protegida y está exclusivamente > dirigido a la persona o entidad destinataria. 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