[Wien] Segmentation fault in w2w
Niraj Aryal
debonairniraj at gmail.com
Tue Oct 6 01:24:39 CEST 2020
Dear all,
Thank you all for your suggestions and for guiding me to the right
directions.
I was able to solve the problem of segmentation fault in w2w.
It seems like this problem is not reproducible in all the platforms as
verified by Prof. Rubel.
If you encounter such a problem, please apply the following patch for
modules_rc.F file located in the SRC_w2w directory:
434c434,435
< complex(C16) :: projection(inwf%bmax-inwf%bmin+1, inwf%Nproj, num_kpts)
---
> ! making the projection array dynamic solved the seg fault
> complex(C16), allocatable :: projection(:,:,:)
448a450,452
>
> allocate(projection(Nb,inwf%Nproj, num_kpts))
>
661a666,668
> !deallocate projection array
> deallocate(projection)
>
i.e. please make the projection array dynamic.
Thank you.
Sincerely,
Niraj Aryal
Research Associate
Brookhaven National Lab.
Upton, NY
On Sat, Sep 12, 2020 at 5:15 PM Laurence Marks <laurence.marks at gmail.com>
wrote:
> ...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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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