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

[Michael Fechtelkord]

smiles .. no it is MgF2.. Just two atoms in a cubic cell. and it is not 
dependent on the structure. It crashes for all in the first cycle using 
the clmsum from the init_lapw

Am 07.06.2025 um 17:34 schrieb 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
>>>>
>
-- 
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/