[Wien] Segmentation fault in pairhess with constrains

[Laurence Marks]

I know this bug and I believe it has been cured in the version that is
on the web -- please download just pairhess from the web page (I am
currently on travel so cannot do this simply).

2009/12/8 Oleg Rubel <rubelo at tbh.net>:
> Dear Wien2k Users and Developers,
>
> I attempt to model a cleaved surface of trigonal selenium terminated by Li atoms using WIEN2k_09.2 (Release 29/9/2009). In the calculation I would like to constrain the position of Se-atoms and let Li-atoms to relax free. I prepared my case.inM accordingly (atom 1 - Li, atoms 2-8 - Se):
>
>    [oleg at feynman t-Se]$ cat t-Se.inM
>    PORT 2.00 0.35      # PORT/NEWT;  tolf, Initial Trust Radius
>    1.0 1.0 1.0 1.0   #Atom    1 Generated by pairhess
>    0.0 0.0 0.0 1.0   #Atom    2 Generated by pairhess
>    0.0 0.0 0.0 1.0   #Atom    3 Generated by pairhess
>    0.0 0.0 0.0 1.0   #Atom    4 Generated by pairhess
>    0.0 0.0 0.0 1.0   #Atom    5 Generated by pairhess
>    0.0 0.0 0.0 1.0   #Atom    6 Generated by pairhess
>    0.0 0.0 0.0 1.0   #Atom    7 Generated by pairhess
>    0.0 0.0 0.0 1.0   #Atom    8 Generated by pairhess
>
> Then I run pairhess and get segmentation fault (the error file does not contain any useful information.)
>
>    [oleg at feynman t-Se]$ x pairhess
>     case.inM present and used for constrains
>    forrtl: severe (174): SIGSEGV, segmentation fault occurred
>    Image              PC                Routine            Line        Source
>    pairhess           0000000000413299  Unknown               Unknown  Unknown
>    pairhess           0000000000409A9C  Unknown               Unknown  Unknown
>    libc.so.6          0000003F9161D8B4  Unknown               Unknown  Unknown
>    pairhess           00000000004099A9  Unknown               Unknown  Unknown
>    0.096u 0.177s 0:00.91 28.5%     0+0k 0+0io 4pf+0w
>    error: command   /home/oleg/WIEN2k_09.2.mkl_10_IB_MVAPICH2/pairhess pairhess.def   failed
>
> Then I tried an older version of WIEN2k_08.3 (Release 18/9/2008), and it works
>
>    [oleg at feynman t-Se]$ x pairhess
>     PORT           0
>     case.inM present and used for constrains
>     Max min of Eigenvalues    1.41645881505472        1.58354118615782
>     Max min of I-H Eigen    -0.583541186157820      -0.416458815054722
>     Free elements condition number    1.11795780570241
>     Condition number  0.15835D+01 for     3 variables; Cond/sqrt(N)= 0.91426D+00
>     Check .minpair, the estimate, and output in
>     /home/oleg/PROJECTS/TRIGONAL-Se.DEF-POTENTIAL/WIEN2K/t-Se.SURFACE-UNSTRAINED/t-
>     S
>     PairHess END
>    0.001u 0.003s 0:00.10 0.0%      0+0k 0+0io 4pf+0w
>
> I should mention that without constrains pairhess of WIEN2k_09.2 (Release 29/9/2009) runs error-free. I know that pairhess has recently undergone some major changes. Could it be that a bug was introduced? I enclose my case.struct and case.inM just in case of anyone would like to reproduce the error.
>
> Thank you very much in advance.
>
> Oleg Rubel
>
> --
> Oleg Rubel, PhD
> Scientist
> Thunder Bay Regional Research Institute
> 290 Munro St
> Thunder Bay, ON
> P7A  7T1, Canada
> Phone: +1-807-7663350
> Fax: +1-807-3441948
> E-mail: rubelo at tbh.net
> Homepage: http://www.tbrri.com/~orubel/
>
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>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.