[Wien] New findings on the lapw0 seg fault core dump error

[Peter Blaha]

Is this a big supercell ?

The only thing I could imagine is that the number of PWs is bigger after 
dstart than after the 1st cycle.
grep for "PW" in the clmsum files from dstart and after the 1st cycle.
Eventually reduce number of PW until it works as a temporary fix.
It might be a "stack" problem and I think one can increase this somehow, 
but I can't remember how.

Am 06.06.2025 um 22:25 schrieb Michael Fechtelkord via Wien:
> and a additional comment.
> 
> 
> lapw0 crashes only in the first cycle with OMP_NUM_THREADS higher than 
> 1. When I set lapw0:1 for the first cycle (using -i 1 in run_lapw) and 
> then after the first run set it back to lapw0:8 it runs without a 
> problem for the complete scf cycle. It seems that is a problem with  the 
> initial case.clmsum file (init_lapw -b -prec 1).
> 
> 
> Am 06.06.2025 um 22:07 schrieb Michael Fechtelkord via Wien:
>> Hello Peter,
>>
>>
>> omp_lapw0 in .machines was 8. I reduced it from 8 to 4, then to 2 and 
>> finally to 1. Only in the case of omp_lapw0:1 lapw0 does not crash.
>>
>> omp_global:2
>>
>>
>> Best regards,
>>
>> Michael
>>
>>
>> Am 06.06.2025 um 17:59 schrieb Peter Blaha:
>>> What was your   OMP_NUM_THREADS variable ?
>>>
>>> Set it to 1, 2, ... and check if the error occurs again.
>>>
>>> Am 06.06.2025 um 14:07 schrieb Michael Fechtelkord via Wien:
>>>> I debugged the core-dump file with gdb and using debugging symbols 
>>>> in compilation of lapw0.
>>>>
>>>> The debugger gave me the line which causes the coredump
>>>>
>>>> _----------------------------------------
>>>>
>>>> Debuginfod has been enabled.
>>>> To make this setting permanent, add 'set debuginfod enabled on' 
>>>> to .gdbinit.
>>>> [Thread debugging using libthread_db enabled]
>>>> Using host libthread_db library "/lib64/libthread_db.so.1".
>>>> Core was generated by `/usr/local/WIEN2k/lapw0 lapw0.def'.
>>>> Program terminated with signal SIGSEGV, Segmentation fault.
>>>>
>>>> #0  0x000000000048b89b in 
>>>> MAIN__.DIR.OMP.PARALLEL.LOOP.12.split63842.split63939 ()*at 
>>>> lapw0.F:1649*
>>>>
>>>> *1649    !$omp parallel do reduction(+:rhopw00,cwk,cvout) &*
>>>>
>>>>
>>>> [Current thread is 1 (Thread 0x14823edbe740 (LWP 339344))]
>>>>
>>>> ------------------------------------
>>>>
>>>> Maybe somebody has an idea how to fix it..
>>>>
>>>>
>>>> Best regards
>>>>
>>>> Michael
>>>>
>>>>
>>>> Am 17.05.2025 um 13:48 schrieb Michael Fechtelkord via Wien:
>>>>> Hello everybody,
>>>>>
>>>>>
>>>>> I have new results considering the lapw0 crash which happens 
>>>>> partially (segmentation fault error - core dump).
>>>>>
>>>>> It seems that the crucial thing is the case.clmsum file. (I am no 
>>>>> expert here) But if this is somehow the key. It can produce the 
>>>>> lapw0 so it might be that it is sometimes triggering the lapw0.
>>>>>
>>>>> I calculated MgF2 and substituted the new generated clmsum by an 
>>>>> older one and then there was no crash. I cannot attach them because 
>>>>> the file size is too large.
>>>>>
>>>>>
>>>>> I am not so into debugging, to find out why and where it happens.
>>>>>
>>>>>
>>>>> 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 at zeus.theochem.tuwien.ac.at/index.html
>>>

-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------