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.ma...@gmail.com
<mailto:laurence.ma...@gmail.com>> wrote:
...please add -g ... (not -f, a typo).
On Sat, Sep 12, 2020 at 11:26 AM Laurence Marks
<laurence.ma...@gmail.com <mailto:laurence.ma...@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
<debonairni...@gmail.com <mailto:debonairni...@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 (aryalnir...@gmail.com
<mailto:aryalnir...@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
<gs...@crimson.ua.edu <mailto:gs...@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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