[Wien] segmentation fault in lapwso
Luis Ogando
lcodacal at gmail.com
Tue Aug 17 23:18:42 CEST 2021
Dear Wien2k Community,
Greetings!
This message is only to inform that I also had a fragmentation problem
with lapwso and Wien2k-21.
It was a very strange case. After a converged SCF cycle with mBJ and SO,
I could not run "run_lapw -NI -so ...". In this case, I always got the
following error after lapwso:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
lapwso 000000000046A0EA Unknown Unknown Unknown
libpthread-2.28.s 00001530B217B730 Unknown Unknown Unknown
libiomp5.so 00001530B1D132FB Unknown Unknown Unknown
libiomp5.so 00001530B1D13049 Unknown Unknown Unknown
libiomp5.so 00001530B1D14B59 Unknown Unknown Unknown
libiomp5.so 00001530B1D161E8 Unknown Unknown Unknown
libiomp5.so 00001530B1D0C926 Unknown Unknown Unknown
lapwso 000000000049CA86 Unknown Unknown Unknown
lapwso 000000000040D77F hmsout_mp_finit_h 119
modules.F
lapwso 000000000042B94E MAIN__ 622 lapwso.F
lapwso 0000000000404D22 Unknown Unknown Unknown
libc-2.28.so 00001530A3E3609B __libc_start_main Unknown Unknown
lapwso 0000000000404C2A Unknown Unknown Unknown
0.167u 0.051s 0:00.10 210.0% 0+0k 0+1976io 0pf+0w
error: command /home/ogando/Wien/Wien21/lapwso lapwso.def failed
The solution was to change OMP_NUM_THREADS from 4 to 1.
I checked and it also worked with OMP_NUM_THREADS equal to 2 but not 3.
If someone is interested in the compilation options or any other
information, please ask.
All the best,
Luis
Em qui., 10 de jun. de 2021 às 08:17, Fecher, Gerhard <fecher at uni-mainz.de>
escreveu:
> Dear all,
> while running a -so calculation I hit a segmentation fault in lapwso (see
> below) with the latest version Wien2k21.1 that does NOT appear in 19.2.
> (appeared for two different systems in fresh directories)
>
> Did someone experience the same, or did I miss a report and may be not up
> to date?
>
> I used all settings the same (mostly default values), and the same
> compilers and options (Intel OneAPI 2021 2.0 and Parallel Studio XE
> 2017.4.056) for both versions, 21.1 and 19.2
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line
> Source
> lapwso 000000000046CE0A Unknown Unknown Unknown
> libpthread-2.22.s 00002AFBCC6DAB10 Unknown Unknown Unknown
> libiomp5.so 00002AFBCCF2C8E8 Unknown Unknown Unknown
> lapwso 000000000049F7A6 Unknown Unknown Unknown
> lapwso 0000000000421E9E hmsec_ 926 hmsec.F
>
> line 926 is; deallocate(meigve)
> indeed, if this is the correct line at all.
>
> indeed in 21.2 (I have seen that hmsec.F is different in 19.2)
>
> Thanks for any suggestions that help
>
> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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