[Wien] Segmentation fault in w2w

Sat Sep 12 23:14:52 CEST 2020

...please add -g ... (not -f, a typo).

On Sat, Sep 12, 2020 at 11:26 AM Laurence Marks <laurence.marks at gmail.com>
wrote:

> Is this compiled with -g ? If not, please add -f, recompile and then
> repeat. (The reason is that optimizations can lead to segmentation faults
> appearing at an inappropriate location in the code.) If with -g it is still
> the same, please add before line 449 of  modules_rc.F a write command, i.e.
> so it has:
>
>   Nb = inwf%bmax-inwf%bmin+1
>   write(*,*) Nb, inwf%Nproj, num_kpts
>   projection = 0
>
> I suspect that num_kpts is wrong, so the dimensions of projection are
> incorrect. However, segmentation errors can be hard to locate.
>
> On Sat, Sep 12, 2020 at 10:20 AM Niraj Aryal <debonairniraj at gmail.com>
> wrote:
>
>> Thank you all for your suggestions.
>> I tried your suggestions but so far, the problem remains.
>>
>> As per Prof. Rubel's request, I will share with you my struct file
>> privately along with the steps. Please watch out for my email (
>> aryalniraj7 at gmail.com).
>> To simplify, I was able to reproduce the problem for paramagnetic case
>> without spin orbit case.
>>
>> Prof. Marks, I have -traceback option in my compilation.
>> These are the line numbers where the seg fault occurs:
>>
>> w2w                0000000000432427  l2amn_m_mp_l2amn_         449
>>  modules_rc.F
>> w2w                000000000042D68E  MAIN__                    245  main.f
>>
>> This made me believe that the problem is in modules_rc.F file in the amn
>> routine.
>>
>> Thank you for the patch link Gavin.
>> I applied modules_rc.patch but the problem persists.
>>
>> I will continue trying to solve this problem. I will keep you updated if
>> something new comes up.
>> I look forward to your suggestions and feedback.
>>
>> Sincerely,
>> Niraj Aryal
>>
>> On Fri, Sep 11, 2020 at 8:08 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:
>>
>>> Not sure if it is related, but are you using the w2w fix that Jindrich
>>> previously posted for WIEN2k 19.2 [
>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19849.html
>>> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19849.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FFIAVc_c4ngUm39TDyFbeI-PXrGkFarvmCfJ7574Kmic-1Y7CJ5QmYsaGUcau_4RW9V9_w$>
>>> ] .  Or modules_rc.patch and modules_rc_wplot.patch related to w2web if you
>>> prefer to try them are at:
>>>
>>> https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2
>>> <https://urldefense.com/v3/__https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2__;!!Dq0X2DkFhyF93HkjWTBQKhk!FFIAVc_c4ngUm39TDyFbeI-PXrGkFarvmCfJ7574Kmic-1Y7CJ5QmYsaGUcau_5C93rS3g$>
>>> On 9/11/2020 12:02 PM, Niraj Aryal wrote:
>>>
>>> Dear w2w experts and developers,
>>>
>>> I am using Wien2k version 19.2 in scientific linux 7.5 using intel
>>> compilers (2018).
>>>
>>> I am trying to wannierize f-electron system with antiferromagnetic
>>> magnetic ordering using w2w version 2.0 in the presence of SOC.
>>>
>>> After self-consistent calculations, these are the steps I am following
>>> for the wannierisation:
>>>
>>> init_w2w (to write case.klist, case.inwf, case.win etc)
>>>
>>>  x lapw1 -up -p
>>>  x lapw1 -dn -p
>>>  x lapwso -up -orb -p
>>>
>>> x w2w -so -up -p  --> segmentation fault here
>>> x w2w -so -dn -p  --> segmentation fault here
>>> ..........
>>>
>>> Everything works perfectly if I use small kmesh (about 100 kpoints) for
>>> the wannierisation.
>>> I have about 50 bands to wannierize.
>>> When I increase the number of kpoints, w2w crashes giving segmentation
>>> fault.
>>>
>>> I found that w2w can write case.mmn and case.eig with no problems but
>>> the seg fault occurred while writing case.amn.
>>> I confirmed the following hoping that it could help in the debugging
>>> process:
>>>
>>> 1) If I decrease the number of bands to wannierize, the number of
>>> kpoints in the wannierisation can be slightly increased without seg fault.
>>> 2)The problem persists without -so and -p (i.e. without parallel
>>> calculation) flag.
>>>
>>> In my opinion, there are some hard coded array size value(s) in the w2w
>>> program in amn/mmn subroutines which give segmentation fault when the
>>> number of projections*bands*kpoints exceeds that value.
>>> This was confirmed by doing calculations in a simpler system like
>>> silicon with a large number of kpoints and bands.
>>>
>>> I tried looking into the w2w source files and found few hard coded
>>> values.
>>> However, I am hesitant to make changes because I am worried this could
>>> ruin other things.
>>>
>>> This problem is similar to the one posted last year:
>>>
>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18896.html
>>> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18896.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FFIAVc_c4ngUm39TDyFbeI-PXrGkFarvmCfJ7574Kmic-1Y7CJ5QmYsaGUcau_5PBIFcNQ$>
>>> which was not solved.
>>> I would greatly appreciate your suggestion/feedback regarding this
>>> problem.
>>> You could also guide me to the right subroutines if you know the details
>>> of the code.
>>>
>>> Thank you.
>>>
>>> Sincerely,
>>> Niraj Aryal
>>> Research Associate
>>> Brookhaven National Lab.
>>> Upton, NY
>>>
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>>>
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>>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: www.numis.northwestern.edu/MURI
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>

-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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