[Wien] Segmentation fault in w2w
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Oct 12 11:47:06 CEST 2020
Thank you very much for your report.
Next version will include these changes.
Best regards
Peter Blaha
On 10/6/20 1:24 AM, Niraj Aryal wrote:
> 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
> <mailto: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 <mailto: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 <mailto: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
> <mailto: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 <mailto: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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>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
> Corrosion in 4D: www.numis.northwestern.edu/MURI
> <http://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 <http://www.numis.northwestern.edu/>
> Corrosion in 4D: www.numis.northwestern.edu/MURI
> <http://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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--
P.Blaha
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