[Wien] Segmentation fault in w2w

[Laurence Marks]

Did you use -traceback in your compilation options? It may give line
information. Or add -g to the compilation of w2w.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Fri, Sep 11, 2020, 14:21 Rubel, Oleg <rubelo at mcmaster.ca> wrote:

> Thank you for sharing that!
>
> Would it be possible to share (maybe privately) the case.struct file and
> _exact_ sequence of commands (incl. initialization, scf run, etc.) with all
> options. Then it will be possible to reproduce and debug.
>
> Thank you in advance
> Oleg
>
> --
> Oleg Rubel (PhD, PEng)
> Department of Materials Science and Engineering
> McMaster University
> JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
> Email: rubelo at mcmaster.ca
> Tel: +1-905-525-9140, ext. 24094
> Web:
> https://urldefense.com/v3/__http://olegrubel.mcmaster__;!!Dq0X2DkFhyF93HkjWTBQKhk!D1PDZ4H4yGv1h-epxzlh30UnLvuZYsOSrQyNarRxqeZcD37uFXeXe9aC_XATsEa-hsiBYw$
>
> ________________________________________
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Niraj
> Aryal <debonairniraj at gmail.com>
> Sent: Friday, September 11, 2020 14:02
> To: A Mailing list for WIEN2k users
> Subject: [Wien] Segmentation fault in w2w
>
> 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://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18896.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!D1PDZ4H4yGv1h-epxzlh30UnLvuZYsOSrQyNarRxqeZcD37uFXeXe9aC_XATsEamPh9SGQ$
> 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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