[Wien] Error in MKL 2024.2 during NMR integration

[Laurence Marks]

There is not going to be a simple fix for this in the Wien2k code as it is
probably (>99%) an Intel error. The routine dgbal (find the source and
look) is buried somewhere inside the mkl routines many levels down. and we
do not have access to it. Some possibilities are:
1. Use elpa
2. Check that you are not binding to 64 bit integers by mistake, see
https://github.com/facebookresearch/faiss/issues/2641
3. Use mpi with more or less nodes
4. Use omp instead of mpi. or combine them
5. Change rkmax and/or the number of k-points. You may find that some
combinations work, others do not.
6. Accept a loss of speed, and use gfortran for just this part and/or a
lower compilation.

These are all hacks to try and circumvent the problem, not cures.

On Thu, Oct 30, 2025 at 8:46 AM Michael Fechtelkord via Wien <
wien at zeus.theochem.tuwien.ac.at> wrote:

> 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: Michael.Fechtelkord at ruhr-uni-bochum.de
> Web Page:
> https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
>
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-- 
Emeritus Professor Laurence Marks (Laurie)
Northwestern University
Webpage <http://www.numis.northwestern.edu> and Google Scholar link
<http://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
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