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 -- To UNSUBSCRIBE, email to debian-bugs-dist-requ...@lists.debian.org with a subject of "unsubscribe". Trouble? Contact listmas...@lists.debian.org
