{"action":"created","issue":{"url":"https://api.github.com/repos/devinamatthews/aquarius/issues/19","repository_url":"https://api.github.com/repos/devinamatthews/aquarius","labels_url":"https://api.github.com/repos/devinamatthews/aquarius/issues/19/labels{/name}","comments_url":"https://api.github.com/repos/devinamatthews/aquarius/issues/19/comments","events_url":"https://api.github.com/repos/devinamatthews/aquarius/issues/19/events","html_url":"https://github.com/devinamatthews/aquarius/issues/19","id":195302353,"number":19,"title":"segfault in symmetric code with C60","user":{"login":"jeffhammond","id":406118,"avatar_url":"https://avatars.githubusercontent.com/u/406118?v=3","gravatar_id":"","url":"https://api.github.com/users/jeffhammond","html_url":"https://github.com/jeffhammond","followers_url":"https://api.github.com/users/jeffhammond/followers","following_url":"https://api.github.com/users/jeffhammond/following{/other_user}","gists_url":"https://api.github.com/users/jeffhammond/gists{/gist_id}","starred_url":"https://api.github.com/users/jeffhammond/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/jeffhammond/subscriptions","organizations_url":"https://api.github.com/users/jeffhammond/orgs","repos_url":"https://api.github.com/users/jeffhammond/repos","events_url":"https://api.github.com/users/jeffhammond/events{/privacy}","received_events_url":"https://api.github.com/users/jeffhammond/received_events","type":"User","site_admin":false},"labels":[],"state":"closed","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":6,"created_at":"2016-12-13T16:35:07Z","updated_at":"2016-12-20T17:11:04Z","closed_at":"2016-12-20T17:11:04Z","body":"\r\n# GDB Backtrace\r\n```\r\n(gdb) run c60.aq \r\nStarting program: /home/jrhammon/Work/CHEMISTRY/AQUARIUS/install/bin/aquarius c60.aq\r\n[Thread debugging using libthread_db enabled]\r\nUsing host libthread_db library \"/lib/x86_64-linux-gnu/libthread_db.so.1\".\r\nwarning: File \"/opt/gcc/6.2.0/lib64/libstdc++.so.6.0.22-gdb.py\" auto-loading has been declined by your `auto-load safe-path' set to \"$debugdir:$datadir/auto-load\".\r\nTo enable execution of this file add\r\n\tadd-auto-load-safe-path /opt/gcc/6.2.0/lib64/libstdc++.so.6.0.22-gdb.py\r\nline to your configuration file \"/home/jrhammon/.gdbinit\".\r\nTo completely disable this security protection add\r\n\tset auto-load safe-path /\r\nline to your configuration file \"/home/jrhammon/.gdbinit\".\r\nFor more information about this security protection see the\r\n\"Auto-loading safe path\" section in the GDB manual.  E.g., run from the shell:\r\n\tinfo \"(gdb)Auto-loading safe path\"\r\n================================================================================\r\n                                                                                \r\n                 \\ \\ /\\ / /                                                     \r\n               ---- /__\\ ----                                                   \r\n             ----  /|_O|\\ ----                              ||                  \r\n              --- /______\\ ---                                                  \r\n               / __________ \\    /==\\   || ||  /==\\   \\/=\\  ||  || ||  /==\\     \r\n                /_|____|___\\    ||  ||  || || ||  ||  ||    ||  || || |\\        \r\n               /____|____|__\\    \\==||  \\|=|/  \\==/\\\\ ||    ||  \\|=|/  \\=\\      \r\n              /__|____|____|_\\      //                                   \\|     \r\n             /|____|____|____|\\     \\=/                                \\==/     \r\n            /___|____|____|____\\                                                \r\n           /___|____|____|____|_\\                                               \r\n          /_|____|____|____|____|\\                                              \r\n         /____|____|____|____|____\\          Novus Ordo Seclorum                \r\n        /_|____|____|____|____|____\\                                            \r\n       /|___|____|____|____|____|___\\                                           \r\n      /__|____|____|____|____|____|__\\                                          \r\n     /__|____|____|____|____|____|____\\                                         \r\n    /|____|____|____|____|____|____|___\\                                        \r\n                                                                                \r\n================================================================================\r\n\r\nRunning on 1 process with 1 thread\r\n\r\nTue Dec 13 08:34:44 2016: Starting task: c60-pvdz.molecule\r\n\r\nProgram received signal SIGSEGV, Segmentation fault.\r\n0x00000000009ec143 in aquarius::input::Molecule::initSymmetry (this=0x7fffffffc418, config=..., cartpos=...)\r\n    at ../src/input/molecule.cxx:1211\r\n1211\t        for (int op = 0;op < group->getOrder();op++)\r\n(gdb) bt\r\n#0  0x00000000009ec143 in aquarius::input::Molecule::initSymmetry (this=0x7fffffffc418, config=..., cartpos=...)\r\n    at ../src/input/molecule.cxx:1211\r\n#1  0x00000000009e8d4a in aquarius::input::Molecule::Molecule (this=0x7fffffffc418, config=..., arena=...)\r\n    at ../src/input/molecule.cxx:151\r\n#2  0x00000000009e85a4 in aquarius::input::MoleculeTask::run (this=0x7fffffffc418, dag=..., arena=...)\r\n    at ../src/input/molecule.cxx:140\r\n#3  0x0000000000b1291a in aquarius::task::TaskDAG::execute (this=0x7fffffffc418, world=...) at ../src/task/task.cxx:539\r\n#4  0x0000000000a510f4 in main (argc=2, argv=0x7fffffffd0c8) at ../src/main/main.cxx:153\r\n```\r\n\r\n# Input File\r\n```\r\nsection c60-pvdz\r\n{\r\n    molecule\r\n    {\r\n        coords cartesian,\r\n        units angstrom,\r\n        atom { C,     0.00000000,     6.57765970,     1.31474480 },\r\n        atom { C,     0.00000000,    -6.57765970,     1.31474480 },\r\n        atom { C,     0.00000000,     6.57765970,    -1.31474480 },\r\n        atom { C,     0.00000000,    -6.57765970,    -1.31474480 },\r\n        atom { C,     2.22517900,     5.72771700,     2.68998110 },\r\n        atom { C,    -2.22517900,    -5.72771700,     2.68998110 },\r\n        atom { C,    -2.22517900,     5.72771700,    -2.68998110 },\r\n        atom { C,     2.22517900,    -5.72771700,    -2.68998110 },\r\n        atom { C,    -2.22517900,    -5.72771700,    -2.68998110 },\r\n        atom { C,     2.22517900,     5.72771700,    -2.68998110 },\r\n        atom { C,     2.22517900,    -5.72771700,     2.68998110 },\r\n        atom { C,    -2.22517900,     5.72771700,     2.68998110 },\r\n        atom { C,     1.37523630,     4.35248070,     4.91516010 },\r\n        atom { C,    -1.37523630,    -4.35248070,     4.91516010 },\r\n        atom { C,    -1.37523630,     4.35248070,    -4.91516010 },\r\n        atom { C,     1.37523630,    -4.35248070,    -4.91516010 },\r\n        atom { C,    -1.37523630,    -4.35248070,    -4.91516010 },\r\n        atom { C,     1.37523630,     4.35248070,    -4.91516010 },\r\n        atom { C,     1.37523630,    -4.35248070,     4.91516010 },\r\n        atom { C,    -1.37523630,     4.35248070,     4.91516010 },\r\n        atom { C,     4.35248070,     4.91516010,     1.37523630 },\r\n        atom { C,    -4.35248070,    -4.91516010,     1.37523630 },\r\n        atom { C,    -4.35248070,     4.91516010,    -1.37523630 },\r\n        atom { C,     4.35248070,    -4.91516010,    -1.37523630 },\r\n        atom { C,    -4.35248070,    -4.91516010,    -1.37523630 },\r\n        atom { C,     4.35248070,     4.91516010,    -1.37523630 },\r\n        atom { C,     4.35248070,    -4.91516010,     1.37523630 },\r\n        atom { C,    -4.35248070,     4.91516010,     1.37523630 },\r\n        atom { C,     2.68998110,     2.22517900,     5.72771700 },\r\n        atom { C,    -2.68998110,    -2.22517900,     5.72771700 },\r\n        atom { C,    -2.68998110,     2.22517900,    -5.72771700 },\r\n        atom { C,     2.68998110,    -2.22517900,    -5.72771700 },\r\n        atom { C,    -2.68998110,    -2.22517900,    -5.72771700 },\r\n        atom { C,     2.68998110,     2.22517900,    -5.72771700 },\r\n        atom { C,     2.68998110,    -2.22517900,     5.72771700 },\r\n        atom { C,    -2.68998110,     2.22517900,     5.72771700 },\r\n        atom { C,     4.91516010,     1.37523630,     4.35248070 },\r\n        atom { C,    -4.91516010,    -1.37523630,     4.35248070 },\r\n        atom { C,    -4.91516010,     1.37523630,    -4.35248070 },\r\n        atom { C,     4.91516010,    -1.37523630,    -4.35248070 },\r\n        atom { C,    -4.91516010,    -1.37523630,    -4.35248070 },\r\n        atom { C,     4.91516010,     1.37523630,    -4.35248070 },\r\n        atom { C,     4.91516010,    -1.37523630,     4.35248070 },\r\n        atom { C,    -4.91516010,     1.37523630,     4.35248070 },\r\n        atom { C,     5.72771700,     2.68998110,     2.22517900 },\r\n        atom { C,    -5.72771700,    -2.68998110,     2.22517900 },\r\n        atom { C,    -5.72771700,     2.68998110,    -2.22517900 },\r\n        atom { C,     5.72771700,    -2.68998110,    -2.22517900 },\r\n        atom { C,    -5.72771700,    -2.68998110,    -2.22517900 },\r\n        atom { C,     5.72771700,     2.68998110,    -2.22517900 },\r\n        atom { C,     5.72771700,    -2.68998110,     2.22517900 },\r\n        atom { C,    -5.72771700,     2.68998110,     2.22517900 },\r\n        atom { C,     6.57765970,     1.31474480,     0.00000000 },\r\n        atom { C,    -6.57765970,    -1.31474480,     0.00000000 },\r\n        atom { C,    -6.57765970,     1.31474480,     0.00000000 },\r\n        atom { C,     6.57765970,    -1.31474480,     0.00000000 },\r\n        atom { C,     1.31474480,     0.00000000,     6.57765970 },\r\n        atom { C,    -1.31474480,     0.00000000,     6.57765970 },\r\n        atom { C,    -1.31474480,     0.00000000,    -6.57765970 },\r\n        atom { C,     1.31474480,     0.00000000,    -6.57765970 },\r\n        basis\r\n            basis_set cc-pVDZ\r\n    },\r\n    1eints,\r\n    #2eints,\r\n    #localaoscf,\r\n    #aomoints,\r\n    #ccsd,\r\n    #ccsd(t),\r\n},\r\n```"},"comment":{"url":"https://api.github.com/repos/devinamatthews/aquarius/issues/comments/268300248","html_url":"https://github.com/devinamatthews/aquarius/issues/19#issuecomment-268300248","issue_url":"https://api.github.com/repos/devinamatthews/aquarius/issues/19","id":268300248,"user":{"login":"devinamatthews","id":5246113,"avatar_url":"https://avatars.githubusercontent.com/u/5246113?v=3","gravatar_id":"","url":"https://api.github.com/users/devinamatthews","html_url":"https://github.com/devinamatthews","followers_url":"https://api.github.com/users/devinamatthews/followers","following_url":"https://api.github.com/users/devinamatthews/following{/other_user}","gists_url":"https://api.github.com/users/devinamatthews/gists{/gist_id}","starred_url":"https://api.github.com/users/devinamatthews/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/devinamatthews/subscriptions","organizations_url":"https://api.github.com/users/devinamatthews/orgs","repos_url":"https://api.github.com/users/devinamatthews/repos","events_url":"https://api.github.com/users/devinamatthews/events{/privacy}","received_events_url":"https://api.github.com/users/devinamatthews/received_events","type":"User","site_admin":false},"created_at":"2016-12-20T17:11:04Z","updated_at":"2016-12-20T17:11:04Z","body":"Fixed by 7bbf94f in [master](https://github.com/devinamatthews/aquarius/tree/master)."}}
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