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: [email protected]
Web Page:
https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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