...please add -g ... (not -f, a typo). On Sat, Sep 12, 2020 at 11:26 AM Laurence Marks <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> > 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). >> 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> 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$> >>> which was not solved. >>> I would greatly appreciate your suggestion/feedback regarding this >>> problem. >>> You could also guide me to the right subroutines if you know the details >>> of the code. >>> >>> Thank you. >>> >>> Sincerely, >>> Niraj Aryal >>> Research Associate >>> Brookhaven National Lab. >>> Upton, NY >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FFIAVc_c4ngUm39TDyFbeI-PXrGkFarvmCfJ7574Kmic-1Y7CJ5QmYsaGUcau_5yrFFN7w$> >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FFIAVc_c4ngUm39TDyFbeI-PXrGkFarvmCfJ7574Kmic-1Y7CJ5QmYsaGUcau_4XtfMmcA$> >>> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> >> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FFIAVc_c4ngUm39TDyFbeI-PXrGkFarvmCfJ7574Kmic-1Y7CJ5QmYsaGUcau_5yrFFN7w$ >> SEARCH the MAILING-LIST at: >> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FFIAVc_c4ngUm39TDyFbeI-PXrGkFarvmCfJ7574Kmic-1Y7CJ5QmYsaGUcau_4XtfMmcA$ >> > > > -- > 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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