Hello Peter,
I will check your suggestions and also send you struct and clmsum file separatly by mail. As it is Analcime (NaAlSi2O6H2O) it is not a metal. I am focussing currently on the proton chemical shift. Maybe here is the problem. I will also send the nmr input file.
Best regards, Michael Am 04.11.2025 um 16:58 schrieb Peter Blaha:
Interesting. Do you have a metal ???You could add the switch -noxi, then case.xim should not be calculated (usually the contribution is small anyway).You could also use -coreonly to get the core contribution (also to xim) or -xionly (just for testing if in this case case.xim would be ok).Then one needs debugging what causes the NANs in case.xim (which is created in the current step).If your case is not too big, you could send me the struct (and clmsum) file, and I can try to verify the problem on my computer.Peter Am 02.11.2025 um 21:45 schrieb Michael Fechtelkord via Wien:/The output was not on the screen, but in the case.outputnmr_integ file:/The value of tmptens is NaN NaN NaN NaN NaNNaN NaN NaN NaN INFO of DGEEV in integrate_current.f -4 /NaNs started already here, with NaNs in the xim file:/ :WALLTIM sph_sub_pw_2 1726.5 :WALLTIM get_moments_ylm 0.0 :WALLTIM resample_int 0.0 :WALLTIM get_ps_charge 2.8 :WALLTIM sph_sub_pw_1 0.0Orbital part of magnetic susceptibility read from file= Analcime_NaAlSi2O6H2O.ximNaN NaN NaN NaN NaN NaN NaN NaN NaN:NMRSPH001 ATOM: Na 1 NMR (sphere/ppm) TENSOR = 596.8308 -0.0000 -0.0000 ---> Bext inX :NMRSPH001 ATOM: Na 1 NMR (sphere/ppm) TENSOR = -0.0000 559.3414 58.6537 ---> Bext inY :NMRSPH001 ATOM: Na 1 NMR (sphere/ppm) TENSOR = 0.0000 58.6537 559.3414 ---> Bext inZ:NMRTOT001 ATOM: Na 1 NMR (total/ppm) TENSOR = NaN NaN NaN ---> Bext inX :NMRTOT001 ATOM: Na 1 NMR (total/ppm) TENSOR = NaN NaN NaN ---> Bext inY :NMRTOT001 ATOM: Na 1 NMR (total/ppm) TENSOR = NaN NaN NaN ---> Bext inZand so on...If there is any interest I can send the whole /case.outputnmr_integ file// / /Best regards,/ /Michael/ / / Am 31.10.2025 um 18:38 schrieb Peter Blaha:print *, tmpdens just before the line call dgeev It will give you 9 values on the screen (or stdout) Am 31.10.2025 um 18:26 schrieb Michael Fechtelkord via Wien:I have not used mpi in that run It was already a sequential run. How can I catch tmpdens array before it is erased? Am 31.10.2025 um 18:11 schrieb Peter Blaha:Hmm.Then the next step is to print out the array tmpdens just before the call to dgeev.If this contains NaNs, then one has to search where they come from.PS: x_nmr -mode integ is fast, one could run it without mpi and check if the same happens.Am 31.10.2025 um 17:45 schrieb Michael Fechtelkord via Wien:Thanks Gerhard for your remarks!I now compiled WIEN2k completely without using intel things, using gfortran, gcc (15.2.1), openblas with openmp and only sequential runs (no mpi). The result of the calculation is very similar to the one with MKL but contains much more information:EXECUTING: /usr/local/WIEN2k/nmr -case Analcime_NaAlSi2O6H2O - mode integ -green** On entry to DGEBAL parameter number 3 had an illegal value ** On entry to DGEHRD parameter number 2 had an illegal value ** On entry to DORGHR parameter number 2 had an illegal value ** On entry to DHSEQR parameter number 4 had an illegal value STOP DGEEV in integrate_current.f stop Regards, Michael Am 30.10.2025 um 21:36 schrieb Fecher, Gerhard: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 errorremains and recompiled the nmr module of WIEN2k. Intel oneMKL ERROR: Parameter 3 was incorrect on entry to DGEBAL. But the referring to DGEEVis 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 indgeev. 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 inlapwso 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 orso. 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 nmrcalculation of analcime.. (currently using MKL 2025.3 and ifx, gcc15.2.1) 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 ofwien2k. 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 SuseTumbleweed. Integration was done in sequential mode. Parallel stilldoes not work because of the glibc error.EXECUTING: /usr/local/WIEN2k/nmr -case Analcime_NaAlSi2O6H2O -mode integ -greenIntel 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/wienSEARCH 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/wienSEARCH the MAILING-LIST at: http://www.mail-archive.com/ [email protected]/index.html-- 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/wienSEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
-- 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
