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