[ghemical-devel] Fwd: Bug#580828: ghemical: Segmentation fault on running MOPAC energy calculation

[Jean Bréfort]

It occurs with MPQC methods too for me. There were some exchanges about
this issue some times ago, but I did not found the time to investigate
yet either ;-)

Le dimanche 09 mai 2010 à 14:28 +0200, Daniel Leidert a écrit :
> Hi there,
> 
> We got the following bug report from a Debian user. I did not yet have
> the time to look into this, but I will try asap.
> 
> Regards, Daniel
> 
> -------- Forwarded Message --------
> > Package: ghemical
> > Version: 2.99.2-1
> > Severity: important
> > 
> > Segfault only occurs for MOPAC QM calculations not for MPQC ab initio QM calculations. Suggests that problem is with libmopac7-1gf library module.
> > 
> > On running ghemical from a terminal segfault occurs after the molecular coordinates are read in during a MOPAC energy calculation.
> > 
> > -- System Information:
> > Debian Release: squeeze/sid
> >   APT prefers unstable
> >   APT policy: (500, 'unstable')
> > Architecture: amd64 (x86_64)
> > 
> > Kernel: Linux 2.6.32-2.slh.4-sidux-amd64 (SMP w/1 CPU core; PREEMPT)
> > Locale: LANG=en_US.utf8, LC_CTYPE=en_US.utf8 (charmap=UTF-8)
> > Shell: /bin/sh linked to /bin/dash
> > 
> > Versions of packages ghemical depends on:
> > ii  libatk1.0-0                 1.28.0-1     The ATK accessibility toolkit
> > ii  libblas3gf [libblas.so.3gf] 1.2-2        Basic Linear Algebra Subroutines 3
> > ii  libc6                       2.10.2-2     GNU C Library: Shared libraries
> > ii  libcairo2                   1.8.8-2      The Cairo 2D vector graphics libra
> > ii  libfontconfig1              2.8.0-1      generic font configuration library
> > ii  libfreetype6                2.3.11-1     FreeType 2 font engine, shared lib
> > ii  libgcc1                     1:4.4.2-8    GCC support library
> > ii  libgfortran3                4.4.2-8      Runtime library for GNU Fortran ap
> > ii  libghemical5                2.99.1-1     Molecular Modelling Library
> > ii  libgl1-mesa-glx [libgl1]    7.6.1-1      A free implementation of the OpenG
> > ii  libglade2-0                 1:2.6.4-1    library to load .glade files at ru
> > ii  libglib2.0-0                2.22.3-2     The GLib library of C routines
> > ii  libglu1-mesa [libglu1]      7.6.1-1      The OpenGL utility library (GLU)
> > ii  libgtk2.0-0                 2.18.5-1     The GTK+ graphical user interface 
> > ii  libgtkglext1                1.2.0-1      OpenGL Extension to GTK+ (shared l
> > ii  libice6                     2:1.0.6-1    X11 Inter-Client Exchange library
> > ii  liblapack3gf [liblapack.so. 3.2.1-2      library of linear algebra routines
> > ii  libmopac7-1gf               1.15-4       Semi-empirical Quantum Chemistry L
> > ii  liboglappth2                0.98-2       Oglappth Library
> > ii  libopenbabel3               2.2.3-1+b1   Chemical toolbox library
> > ii  libpango1.0-0               1.26.2-1     Layout and rendering of internatio
> > ii  libsc7                      2.3.1-6      The Scientific Computing Toolkit
> > ii  libsm6                      2:1.1.1-1    X11 Session Management library
> > ii  libstdc++6                  4.4.2-8      The GNU Standard C++ Library v3
> > ii  libx11-6                    2:1.3.2-1    X11 client-side library
> > ii  libxml2                     2.7.6.dfsg-1 GNOME XML library
> > ii  libxmu6                     2:1.0.5-1    X11 miscellaneous utility library
> > ii  libxt6                      1:1.0.7-1    X11 toolkit intrinsics library
> > ii  mpqc                        2.3.1-6      The Massively Parallel Quantum Che
> > 
> > ghemical recommends no packages.
> > 
> > ghemical suggests no packages.
> > 
> > -- no debconf information
> 
> 
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