[Wien] Error in MKL 2024.2 during NMR integration
Michael Fechtelkord
Michael.Fechtelkord at ruhr-uni-bochum.de
Fri Oct 31 17:45:43 CET 2025
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 [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Michael Fechtelkord via Wien [wien at zeus.theochem.tuwien.ac.at]
> 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: Michael.Fechtelkord at ruhr-uni-bochum.de
> Web Page:
> https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
>
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--
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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