[Wien] Error in MKL 2024.2 during NMR integration

Peter Blaha peter.blaha at tuwien.ac.at
Fri Oct 31 18:38:55 CET 2025 

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 [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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>>>> _______________________________________________
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>>>
>>

-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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