{"action":"created","issue":{"url":"https://api.github.com/repos/psi4/psi4/issues/209","repository_url":"https://api.github.com/repos/psi4/psi4","labels_url":"https://api.github.com/repos/psi4/psi4/issues/209/labels{/name}","comments_url":"https://api.github.com/repos/psi4/psi4/issues/209/comments","events_url":"https://api.github.com/repos/psi4/psi4/issues/209/events","html_url":"https://github.com/psi4/psi4/issues/209","id":126245736,"number":209,"title":"FNO-DF-CCSD problems on i7-5930","user":{"login":"ryanmrichard","id":5280139,"avatar_url":"https://avatars.githubusercontent.com/u/5280139?v=3","gravatar_id":"","url":"https://api.github.com/users/ryanmrichard","html_url":"https://github.com/ryanmrichard","followers_url":"https://api.github.com/users/ryanmrichard/followers","following_url":"https://api.github.com/users/ryanmrichard/following{/other_user}","gists_url":"https://api.github.com/users/ryanmrichard/gists{/gist_id}","starred_url":"https://api.github.com/users/ryanmrichard/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/ryanmrichard/subscriptions","organizations_url":"https://api.github.com/users/ryanmrichard/orgs","repos_url":"https://api.github.com/users/ryanmrichard/repos","events_url":"https://api.github.com/users/ryanmrichard/events{/privacy}","received_events_url":"https://api.github.com/users/ryanmrichard/received_events","type":"User","site_admin":false},"labels":[],"state":"closed","locked":false,"assignee":null,"milestone":null,"comments":5,"created_at":"2016-01-12T18:42:08Z","updated_at":"2016-03-23T20:18:25Z","closed_at":"2016-03-23T20:09:05Z","body":"The following job converges to a nonsensical CCSD correlation energy (about -4 hartrees) on our i7-5930 nodes.  Even on iteration 2, the problem is manifesting:\r\n```\r\n   Iter  DIIS          Energy       d(Energy)          |d(T)|     time\r\n      0   0 1   -2.3661052959   -2.3661052959    0.8065388359       14\r\n      1   1 1   -3.3098744652   -0.9437691693    1.5557928713      155\r\n```\r\n\r\n```\r\nmolecule{\r\nC 2.072533 0.400337 0.000000 \r\nC 2.351068 -0.237230 -1.205081 \r\nC 2.351068 -0.237230 1.205081 \r\nC 2.908137 -1.512363 -1.205081 \r\nC 2.908137 -1.512363 1.205081 \r\nC 3.186672 -2.149930 0.000000 \r\nH 1.640169 1.390021 0.000000 \r\nH 2.134886 0.257612 -2.140393 \r\nH 2.134886 0.257612 2.140393 \r\nH 3.124320 -2.007205 -2.140393 \r\nH 3.124320 -2.007205 2.140393 \r\nH 3.619036 -3.139614 0.000000 \r\nC -1.382969 1.594698 0.000000 \r\nC -0.970087 2.154700 -1.205081 \r\nC -0.970087 2.154700 1.205081 \r\nC -0.144324 3.274703 -1.205081 \r\nC -0.144324 3.274703 1.205081 \r\nC 0.268558 3.834704 0.000000 \r\nH -2.023878 0.725418 0.000000 \r\nH -1.290542 1.720059 -2.140393 \r\nH -1.290542 1.720059 2.140393 \r\nH 0.176131 3.709343 -2.140393 \r\nH 0.176131 3.709343 2.140393 \r\nH 0.909467 4.703984 0.000000 \r\nC -0.689564 -1.995035 0.000000 \r\nC -1.380981 -1.917470 -1.205081 \r\nC -1.380981 -1.917470 1.205081 \r\nC -2.763814 -1.762339 -1.205081 \r\nC -2.763814 -1.762339 1.205081 \r\nC -3.455230 -1.684774 0.000000 \r\nH 0.383709 -2.115439 0.000000 \r\nH -0.844344 -1.977672 -2.140393 \r\nH -0.844344 -1.977672 2.140393 \r\nH -3.300450 -1.702138 -2.140393 \r\nH -3.300450 -1.702138 2.140393 \r\nH -4.528503 -1.564371 0.000000 \r\n}\r\nmemory 60 Gb\r\nset{\r\nbasis cc-pvdz\r\nfreeze_core true\r\nscf_type df\r\nguess SAD\r\n}\r\n\r\nenergy('FNO-DF-CCSD(T)')\r\n```"},"comment":{"url":"https://api.github.com/repos/psi4/psi4/issues/comments/200526208","html_url":"https://github.com/psi4/psi4/issues/209#issuecomment-200526208","issue_url":"https://api.github.com/repos/psi4/psi4/issues/209","id":200526208,"user":{"login":"loriab","id":2314730,"avatar_url":"https://avatars.githubusercontent.com/u/2314730?v=3","gravatar_id":"","url":"https://api.github.com/users/loriab","html_url":"https://github.com/loriab","followers_url":"https://api.github.com/users/loriab/followers","following_url":"https://api.github.com/users/loriab/following{/other_user}","gists_url":"https://api.github.com/users/loriab/gists{/gist_id}","starred_url":"https://api.github.com/users/loriab/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/loriab/subscriptions","organizations_url":"https://api.github.com/users/loriab/orgs","repos_url":"https://api.github.com/users/loriab/repos","events_url":"https://api.github.com/users/loriab/events{/privacy}","received_events_url":"https://api.github.com/users/loriab/received_events","type":"User","site_admin":false},"created_at":"2016-03-23T20:18:25Z","updated_at":"2016-03-23T20:18:25Z","body":"Sounds good. Maybe leave a note in the fnocc.rst docs that this can go wrong on some architecture/compiler combinations and point to this issue."}}