{"action":"created","issue":{"url":"https://api.github.com/repos/m-a-d-n-e-s-s/madness/issues/114","labels_url":"https://api.github.com/repos/m-a-d-n-e-s-s/madness/issues/114/labels{/name}","comments_url":"https://api.github.com/repos/m-a-d-n-e-s-s/madness/issues/114/comments","events_url":"https://api.github.com/repos/m-a-d-n-e-s-s/madness/issues/114/events","html_url":"https://github.com/m-a-d-n-e-s-s/madness/issues/114","id":57560142,"number":114,"title":"hungq for nacl input case","user":{"login":"naromero77","id":7633854,"avatar_url":"https://avatars.githubusercontent.com/u/7633854?v=3","gravatar_id":"","url":"https://api.github.com/users/naromero77","html_url":"https://github.com/naromero77","followers_url":"https://api.github.com/users/naromero77/followers","following_url":"https://api.github.com/users/naromero77/following{/other_user}","gists_url":"https://api.github.com/users/naromero77/gists{/gist_id}","starred_url":"https://api.github.com/users/naromero77/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/naromero77/subscriptions","organizations_url":"https://api.github.com/users/naromero77/orgs","repos_url":"https://api.github.com/users/naromero77/repos","events_url":"https://api.github.com/users/naromero77/events{/privacy}","received_events_url":"https://api.github.com/users/naromero77/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":23,"created_at":"2015-02-13T05:07:21Z","updated_at":"2015-02-14T20:03:56Z","closed_at":null,"body":"I get a hungq with 1 MPI task and 8 threads on BG/Q. I am using TBB, tcmalloc, and Elemental. It looks like the Nov. 14 version of moldft worked, but later versions had issues. I am trying to narrow down the space of git versions that had this issue.\r\n\r\ndft\r\n  xc lda\r\n  aobasis sto-3g\r\n  save false\r\n  canon\r\n  maxiter 1\r\nend\r\n\r\ngeometry\r\n Na      1.31092303931025942E+01  1.31092303931026493E+01  1.31092303931017025E+01\r\n Cl      1.38689078546959657E+01  1.38689078546958307E+01  1.38689078546942923E+01\r\nend\r\n\r\nCould other's please try to reproduced? Thanks"},"comment":{"url":"https://api.github.com/repos/m-a-d-n-e-s-s/madness/issues/comments/74389799","html_url":"https://github.com/m-a-d-n-e-s-s/madness/issues/114#issuecomment-74389799","issue_url":"https://api.github.com/repos/m-a-d-n-e-s-s/madness/issues/114","id":74389799,"user":{"login":"naromero77","id":7633854,"avatar_url":"https://avatars.githubusercontent.com/u/7633854?v=3","gravatar_id":"","url":"https://api.github.com/users/naromero77","html_url":"https://github.com/naromero77","followers_url":"https://api.github.com/users/naromero77/followers","following_url":"https://api.github.com/users/naromero77/following{/other_user}","gists_url":"https://api.github.com/users/naromero77/gists{/gist_id}","starred_url":"https://api.github.com/users/naromero77/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/naromero77/subscriptions","organizations_url":"https://api.github.com/users/naromero77/orgs","repos_url":"https://api.github.com/users/naromero77/repos","events_url":"https://api.github.com/users/naromero77/events{/privacy}","received_events_url":"https://api.github.com/users/naromero77/received_events","type":"User","site_admin":false},"created_at":"2015-02-14T20:03:56Z","updated_at":"2015-02-14T20:03:56Z","body":"This is the first time I have gotten a hungq. In the past, it would printout NaN for Exc and keep running, which on some level is equally as weird. I have created to issues. One is documentation, other is the actual fix."}}