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

[Nicholas Breen]

On Fri, Oct 05, 2012 at 12:55:04AM +0200, Michael Banck wrote:
> On Sat, May 15, 2010 at 09:27:34PM -0400, Bill Gunn wrote:
> > It crashes with any molecular geometry I have tried either imported or
> > drawn in ghemical.  I attach two example files I have tested.
> 
> I can reproduce this, albeit only on amd64 not on i386 (Debian stable
> both).  Can somebody reproduce this on 64bit on Debian testing or
> unstable?
> 
> 1. start ghemical
> 2. switch to Draw
> 3. Draw one carbon
> 4. Compute->Setup, switch to all QM
> 5. Compute->Energy 

Following those steps, I cannot reproduce the crash on my amd64/sid system:

Changed the Setup for calculations (setup = allqm, engine = eng1_qm_mopac : MOPAC7 / MNDO).
Calculating Energy (setup = allqm, engine = eng1_qm_mopac : MOPAC7 / MNDO).
Energy = -11447.07446209 kJ/mol

(program continues normally, no errors)

Package information appended below.

- Nicholas


-- System Information:
Debian Release: wheezy/sid
  APT prefers unstable
  APT policy: (500, 'unstable'), (1, 'experimental')
Architecture: amd64 (x86_64)
Foreign Architectures: i386

Kernel: Linux 3.2.0-3-amd64 (SMP w/4 CPU cores)
Locale: LANG=en_US.UTF-8, LC_CTYPE=en_US.UTF-8 (charmap=UTF-8)
Shell: /bin/sh linked to /bin/dash

Versions of packages ghemical depends on:
ii  libatk1.0-0                2.4.0-2
ii  libblas3 [libblas3gf]      1.2.20110419-5
ii  libblas3gf                 1.2.20110419-5
ii  libc6                      2.13-35
ii  libcairo2                  1.12.2-2
ii  libfontconfig1             2.9.0-7
ii  libfreetype6               2.4.9-1
ii  libgcc1                    1:4.7.2-2
ii  libgdk-pixbuf2.0-0         2.26.1-1
ii  libgfortran3               4.7.2-2
ii  libghemical5               3.0.0-2
ii  libgl1-mesa-glx [libgl1]   8.0.4-2
ii  libglade2-0                1:2.6.4-1
ii  libglib2.0-0               2.33.12+really2.32.4-1
ii  libglu1-mesa [libglu1]     8.0.4-2
ii  libgtk2.0-0                2.24.10-2
ii  libgtkglext1               1.2.0-3
ii  libice6                    2:1.0.8-2
ii  liblapack3 [liblapack3gf]  3.4.1-6
ii  liblapack3gf               3.4.1-6
ii  libmopac7-1gf              1.15-5
ii  liboglappth2               1.0.0-2
ii  libopenbabel4              2.3.1+dfsg-4
ii  libopenmpi1.3              1.4.5-1
ii  libpango1.0-0              1.30.0-1
ii  libquadmath0               4.7.2-2
ii  libsc7                     2.3.1-14
ii  libsm6                     2:1.2.1-2
ii  libstdc++6                 4.7.2-2
ii  libx11-6                   2:1.5.0-1
ii  libxml2                    2.8.0+dfsg1-5
ii  libxmu6                    2:1.1.1-1
ii  libxt6                     1:1.1.3-1
ii  mpqc                       2.3.1-14