[ghemical-devel] Fwd: Bug#580828: ghemical: Segmentation fault on running MOPAC energy calculation
Jean Bréfort
jean.brefort at normalesup.org
Sun May 9 10:14:54 EDT 2010
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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