[Wien] Segmentation fault in pairhess with constrains

[Oleg Rubel]

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/
-------------- next part --------------
A non-text attachment was scrubbed...
Name: t-Se.inM
Type: application/octet-stream
Size: 469 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091208/93ebb410/attachment.dll>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: t-Se.struct
Type: application/octet-stream
Size: 3381 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091208/93ebb410/attachment-0001.dll>