[Wien] Error in MKL 2024.2 during NMR integration

Michael Fechtelkord Michael.Fechtelkord at ruhr-uni-bochum.de
Fri Oct 31 18:26:22 CET 2025 

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 [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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