[Wien] lapw0 coredump on Opensuse Tumbleweed (Kernel 6.13.8-1-default (64-bit)) with Intel OneApi ifx / icx Compiler

[Fecher, Gerhard]

Hallo Michael,
Meanwhile I installed also OneAPI 2025.1 (with  Leap, kernelversion 6.4, not Tumbleweed)
Wien2k and all my other programs run without any problems, so far. There is no difference to 2025.0 together with a 5.14. kernel.
I tested Wien2k with fftw3 from mkl (needs to change the effected makefiles by hand) and also with a self compiled version.

My OPTIONS are
-free -w -O3 -axCORE-AVX512 -fp-model=precise -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
or with fftw from mkl
-free -w -O3 -axCORE-AVX512 -fp-model=precise -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include  -I$(MKLROOT)/include/fftw
the test was on a machine with two AMD EPYCs

What was triggering the core dump in your case? was it a segmentation fault or something else ?

I guess there is some incompatibility between differen libraries rather a problem with the kernel
did you check that there is no mixture of versions.

Some years ago we decided not to use rolling update versions anymore

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: Samstag, 29. März 2025 17:42
An: A Mailing list for WIEN2k users
Cc: Michael Fechtelkord
Betreff: Re: [Wien] lapw0 coredump on Opensuse Tumbleweed (Kernel 6.13.8-1-default (64-bit)) with Intel OneApi ifx / icx Compiler

Hello Gerhard,

- Compiler switches were -O3 -xAVX2 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
- I used also O2 instead of O3 - makes no difference (crashes also)

- single processing instead of parallel led also to a core dump

- I compiled also with ifort and icx .. that worked fine ..no crash

It seems that the combination of the current ifx compiler together with
the current Tumbleweed Kernel is responsible for the crashes.

LEAP 16 will switch a container-based ALP architecture. It is not sure
if LEAP 16 will be available in fall 2025 and if the migration from
15.6. to 16 (upgrade) can be handled properly. I just wanted to check
for an alternative.


Best regards,

Michael



Am 29.03.2025 um 16:28 schrieb Fecher, Gerhard:
> Not enaugh information.
> What Compilerswitches ? Did you try the most optimisation right from beginning or did you start with „smooth“ switches?
> Does the serial version work ?
> What do you expect to go wrong with the next Leap version ?
>
>
>
>
> 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: Samstag, 29. März 2025 12:01
> An: A Mailing list for WIEN2k users
> Cc: Michael Fechtelkord
> Betreff: [Wien] lapw0 coredump on Opensuse Tumbleweed (Kernel 6.13.8-1-default (64-bit)) with Intel OneApi ifx / icx Compiler
>
> Hello all,
>
>
> due to the upcoming change of opensuse leap 15.6 to 16.0, I am trying if
> opensuse Tumbleweed  (Kernel 6.13.8-1-default (64-bit)) works better for
> me than the new Leap 16 architecture. Compilation of elpa 2025, fftw
> 3.3.10, libxc 7.0.0 and mpich 4.3.0 and WIEN2k works all fine under
> oneapi ifx / icx 2025.1.0.
>
> However lapw0 crashes on all structures I tried to calculate. The
> systemd-coredump shows the following messages:
>
> systemd-coredump[397837]: [🡕] Process 397828 (lapw0) of user 1000
....
>
>
> Any ideas would be welcomed.
>
> Best regards,
>
> Michael
>
> --
> Dr. Michael Fechtelkord
>
> Institut für Geologie, Mineralogie und Geophysik
> 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/
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

--
Dr. Michael Fechtelkord

Institut für Geologie, Mineralogie und Geophysik
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/

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html