Both, dgeev and dgebal are lapack routines, Did you try to use the original routines from netlib.org ? Or any other precompiled versions found in the linux distributions instead of mkl ?
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 [[email protected]] im Auftrag von Michael Fechtelkord via Wien [[email protected]] Gesendet: Donnerstag, 30. Oktober 2025 18:52 An: A Mailing list for WIEN2k users Cc: Michael Fechtelkord Betreff: Re: [Wien] Error in MKL 2024.2 during NMR integration Thanks Peter for your help! I tried both I changed it from 12 to 24 and also to 100. The error remains and recompiled the nmr module of WIEN2k. Intel oneMKL ERROR: Parameter 3 was incorrect on entry to DGEBAL. But the referring to DGEEV is now missing (INFO of DGEEV in integrate_current.f -1 DGEEV in integrate_current.f) does not show up anymore. Best regards, Michael Am 30.10.2025 um 17:16 schrieb Peter Blaha: > Just a short analysis: > > in integrate_current.f some 3x3 matrix is set up and diagonalized in > dgeev. > > I guess Intel may violate the dimensions of the WORK vector (some > empty working space for this subroutine), which in the doku has a > value of 4*N, i.e. 12 > This is what we supply. > I remember that we had some problems with some mkl diagonalization in > lapwso at some point, which we fixed by larger work-arrays than > "necessary". > > So if you want to try to fix it, I'd change 2 lines in > integrate_current.f: > > > real*8 :: WR(3),WI(3),VL(3,3),VR(3,3),work(12) > and > call > dgeev('N','V',3,tmptens,3,WR,WI,VL,3,VR,3,work,12,info) > > to > real*8 :: WR(3),WI(3),VL(3,3),VR(3,3),work(24) > and > call > dgeev('N','V',3,tmptens,3,WR,WI,VL,3,VR,3,work,24,info) > > 24 is just a guess. Since this is tiny anyway, you can also put 100 or > so. > > Regards > Peter > > Am 30.10.2025 um 14:46 schrieb Michael Fechtelkord via Wien: >> The origin of the problem is in integrate_current.f >> >> >> calling DGEEV .. and it happens currently only for the nmr >> calculation of analcime.. (currently using MKL 2025.3 and ifx, gcc >> 15.2.1) >> >> >> Regards, >> >> Michael >> >> >> EXECUTING: mpirun -np 4 -machinefile .machine_nmrinteg >> /usr/local/ WIEN2k/nmr_mpi -case Analcime_NaAlSi2O6H2O -mode integ >> -green >> >> >> Intel oneMKL ERROR: Parameter 3 was incorrect on entry to DGEBAL. >> >> .. >> >> Intel oneMKL ERROR: Parameter 3 was incorrect on entry to DGEBAL. >> INFO of DGEEV in integrate_current.f -1 >> DGEEV in integrate_current.f >> >> =================================================================================== >> >> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES >> = RANK 1 PID 3335 RUNNING AT localhost >> = KILLED BY SIGNAL: 9 (Killed) >> =================================================================================== >> >> >> >> Am 24.09.2025 um 11:59 schrieb Peter Blaha: >>> Hard to help. >>> The subroutine dgebal is not called directly by the nmr program of >>> wien2k. >>> >>> >>> >>> Am 23.09.2025 um 17:07 schrieb Michael Fechtelkord via Wien: >>>> Hello all, >>>> >>>> >>>> I experienced an error during executing integratin of the NMR >>>> Current due to the Intel MKL library. I use ifort 2024.2, MKL >>>> 2024.2, gcc 15 15.2 and LINUX Kernel 6.16.7-1 for open Suse >>>> Tumbleweed. Integration was done in sequential mode. Parallel still >>>> does not work because of the glibc error. >>>> >>>> >>>> EXECUTING: /usr/local/WIEN2k/nmr -case Analcime_NaAlSi2O6H2O - >>>> mode integ -green >>>> >>>> >>>> Intel oneMKL ERROR: Parameter 3 was incorrect on entry to DGEBAL. >>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred >>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred >>>> >>>> stop error >>>> >>>> >>>> Has someone an idea how to fix it? >>>> >>>> >>>> Best regards, >>>> >>>> Michael >>>> >>>> >>>> >>> > -- Dr. Michael Fechtelkord Institut für Geowissenschaften Ruhr-Universität Bochum Universitätsstr. 150 D-44780 Bochum Phone: +49 (234) 32-24380 Fax: +49 (234) 32-04380 Email: [email protected] Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/ _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
