Hi, I've done some G2 calculations on small molecules using Gaussian, and each of these files contains 7 calculations. Babel crashes when trying to read this:
% curl http://folding.bmc.uu.se/222-trichloroethanol-g2.log > 222-trichloroethanol-g2.log % babel -ig09 222-trichloroethanol-g2.log -osdf koko.sdf Segmentation fault % babel -v No output file or format spec! Open Babel 2.3.1 -- Oct 4 2012 -- 19:42:21 Stack dump: Program received signal EXC_BAD_ACCESS, Could not access memory. Reason: KERN_INVALID_ADDRESS at address: 0x0000000000000000 0x00007fff8c1c54f0 in strlen () (gdb) where #0 0x00007fff8c1c54f0 in strlen () #1 0x00007fff8bbda6d3 in std::string::operator+= () #2 0x00000001015e0bdf in OpenBabel::GaussianOutputFormat::ReadMolecule () #3 0x00000001000f9135 in OpenBabel::OBMoleculeFormat::ReadChemObjectImpl () #4 0x00000001002738a4 in OpenBabel::OBMoleculeFormat::ReadChemObject () #5 0x00000001000b4804 in OpenBabel::OBConversion::Convert () #6 0x00000001000b4a91 in OpenBabel::OBConversion::Convert () #7 0x00000001000b5020 in OpenBabel::OBConversion::FullConvert () #8 0x0000000100002f44 in main () Is this a know problem? Is this kind of file supposed to be supported, including reading energy terms etc.? Thanks, -- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. sp...@xray.bmc.uu.se http://folding.bmc.uu.se ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_sfd2d_oct _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
