{"action":"created","issue":{"url":"https://api.github.com/repos/psi4/psi4/issues/253","repository_url":"https://api.github.com/repos/psi4/psi4","labels_url":"https://api.github.com/repos/psi4/psi4/issues/253/labels{/name}","comments_url":"https://api.github.com/repos/psi4/psi4/issues/253/comments","events_url":"https://api.github.com/repos/psi4/psi4/issues/253/events","html_url":"https://github.com/psi4/psi4/issues/253","id":133705069,"number":253,"title":"Failed tests","user":{"login":"wpoely86","id":424570,"avatar_url":"https://avatars.githubusercontent.com/u/424570?v=3","gravatar_id":"","url":"https://api.github.com/users/wpoely86","html_url":"https://github.com/wpoely86","followers_url":"https://api.github.com/users/wpoely86/followers","following_url":"https://api.github.com/users/wpoely86/following{/other_user}","gists_url":"https://api.github.com/users/wpoely86/gists{/gist_id}","starred_url":"https://api.github.com/users/wpoely86/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/wpoely86/subscriptions","organizations_url":"https://api.github.com/users/wpoely86/orgs","repos_url":"https://api.github.com/users/wpoely86/repos","events_url":"https://api.github.com/users/wpoely86/events{/privacy}","received_events_url":"https://api.github.com/users/wpoely86/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":4,"created_at":"2016-02-15T12:53:39Z","updated_at":"2016-02-15T14:04:45Z","closed_at":null,"body":"I thought it might be useful to share the failed tests of psi4 (using commit e4070d0024742579a445) on our systems. We have 4 failed tests:\r\n```\r\nThe following tests FAILED:\r\n\t223 - opt10 (Timeout)\r\n\t240 - pubchem1 (Failed)\r\n\t241 - pubchem2 (Failed)\r\n\t255 - pywrap-opt-sowreap (Failed)\r\n\t264 - sapt4 (Failed)\r\n```\r\nThe `pubchem` is probably just the firewall blocking stuff. Several times I've seen things like:\r\n```\r\n253: Unable to read the PSI4 Python folder - check the PSIDATADIR environmental variable\r\n253:       Current value of PSIDATADIR is /user/scratch/gent/vsc403/vsc40307/EB/swalot/software/PSI/4.0b6-20160201-intel-2016a-mt-Python-2.7.11/share/psi4\r\n```\r\nWhere the value of `PSIDATADIR` is the install path instead of the build path. I think `pywrap-opt-sowreap` fails because of this.\r\n\r\nFor the `sapt4` test:\r\n```\r\n264/305 Testing: sapt4\r\n264/305 Test: sapt4\r\nCommand: \"/apps/gent/CO7/haswell-ib/software/Python/2.7.11-intel-2016a/bin/python\" \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/psi4public-e4070d0024742579a445e084da9dde078310094d/tests/runtest.py\" \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/psi4public-e4070d0024742579a445e084da9dde078310094d/tests/sapt4/input.dat\" \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/obj/testresults.log\" \"false\" \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/psi4public-e4070d0024742579a445e084da9dde078310094d\" \"false\" \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/obj/tests/sapt4/output.dat\" \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/obj/bin/psi4\"\r\nDirectory: /dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/obj/tests/sapt4\r\n\"sapt4\" start time: Feb 15 13:13 CET\r\nOutput:\r\n----------------------------------------------------------\r\nTraceback (most recent call last):\r\n  File \"<string>\", line 65, in <module>\r\n  File \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/psi4public-e4070d0024742579a445e084da9dde078310094d/lib/python/p4util/util.py\", line 98, in compare_values\r\n    raise TestComparisonError(message)\r\np4xcpt.TestComparisonError:     SAPT Elst: computed value (-0.0407606) does not match (-0.0407577) to 6 decimal places.\r\n        SAPT Elst: computed value (-0.0407606) does not match (-0.0407577) to 6 decimal places.\r\nExit Status: infile ( 1 ); autotest ( None ); sowreap ( None ); overall ( 1 )\r\n<end of output>\r\nTest time = 132.94 sec\r\n----------------------------------------------------------\r\nTest Failed.\r\n\"sapt4\" end time: Feb 15 13:15 CET\r\n\"sapt4\" time elapsed: 00:02:12\r\n----------------------------------------------------------\r\n\r\n```\r\n\r\n\r\nFor `pywrap-opt-sowreap`:\r\n```\r\n255/305 Testing: pywrap-opt-sowreap\r\n255/305 Test: pywrap-opt-sowreap\r\nCommand: \"/apps/gent/CO7/haswell-ib/software/Python/2.7.11-intel-2016a/bin/python\" \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/psi4public-e4070d0024742579a445e084da9dde078310094d/tests/runtest.py\" \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/psi4public-e4070d0024742579a445e084da9dde078310094d/tests/pywrap-opt-sowreap/input.dat\" \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/obj/testresults.log\" \"false\" \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/psi4public-e4070d0024742579a445e084da9dde078310094d\" \"true\" \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/obj/tests/pywrap-opt-sowreap/output.dat\" \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/obj/bin/psi4\"\r\nDirectory: /dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/obj/tests/pywrap-opt-sowreap\r\n\"pywrap-opt-sowreap\" start time: Feb 15 13:13 CET\r\nOutput:\r\n----------------------------------------------------------\r\n/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/obj/tests/pywrap-opt-sowreap/output.dat\r\nTraceback (most recent call last):\r\n  File \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/psi4public-e4070d0024742579a445e084da9dde078310094d/tests/reap.py\", line 127, in <module>\r\n    main(*sys.argv[1:])\r\n  File \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/psi4public-e4070d0024742579a445e084da9dde078310094d/tests/reap.py\", line 106, in main\r\n    files_list,master_in,master_out= sowList(first_output)\r\n  File \"/dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/psi4public-e4070d0024742579a445e084da9dde078310094d/tests/reap.py\", line 31, in sowList\r\n    master_in=the_tag+\"-master.in\"\r\nUnboundLocalError: local variable 'the_tag' referenced before assignment\r\nPerforming finite difference calculations\r\n 5 displacements needed ...Exit Status: infile ( 0 ); autotest ( None ); sowreap ( 1 ); overall ( 1 )\r\n<end of output>\r\nTest time =   0.90 sec\r\n----------------------------------------------------------\r\nTest Failed.\r\n\"pywrap-opt-sowreap\" end time: Feb 15 13:13 CET\r\n\"pywrap-opt-sowreap\" time elapsed: 00:00:00\r\n----------------------------------------------------------\r\n```\r\n\r\nI've saved the output of `sapt4` and `opt10` to https://gist.github.com/wpoely86/60885c5adec8dcc8b63b\r\n\r\nFurthermore, `opt2` is flaky. It doesn't always pass. Most of the time but not always.\r\nThese tests where run on a dual socket Xeon E5-2660v3 (20 cores in total without HT) with icc/icpc 2016.1.150 + MKL 11.3.1.150.\r\n"},"comment":{"url":"https://api.github.com/repos/psi4/psi4/issues/comments/184220315","html_url":"https://github.com/psi4/psi4/issues/253#issuecomment-184220315","issue_url":"https://api.github.com/repos/psi4/psi4/issues/253","id":184220315,"user":{"login":"dgasmith","id":1769841,"avatar_url":"https://avatars.githubusercontent.com/u/1769841?v=3","gravatar_id":"","url":"https://api.github.com/users/dgasmith","html_url":"https://github.com/dgasmith","followers_url":"https://api.github.com/users/dgasmith/followers","following_url":"https://api.github.com/users/dgasmith/following{/other_user}","gists_url":"https://api.github.com/users/dgasmith/gists{/gist_id}","starred_url":"https://api.github.com/users/dgasmith/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/dgasmith/subscriptions","organizations_url":"https://api.github.com/users/dgasmith/orgs","repos_url":"https://api.github.com/users/dgasmith/repos","events_url":"https://api.github.com/users/dgasmith/events{/privacy}","received_events_url":"https://api.github.com/users/dgasmith/received_events","type":"User","site_admin":false},"created_at":"2016-02-15T14:04:44Z","updated_at":"2016-02-15T14:04:44Z","body":"Ah yes, this is no longer a used test cases in wavefunction_pass. @psi-rking is it possible to reduce the basis set to something fairly quick?\n\nDaniel Smith\nmalorian@me.com\n\n\n\n> On Feb 15, 2016, at 9:01 AM, Justin Turney <notifications@github.com> wrote:\n> \n> opt10 is too big for a test case: 15 atoms, C1 symmetry, 322 basis functions, requests 32 GB of memory, and performing a transition state geometry optimization with an initial Hessian by finite difference of gradients. The calculation timed out on the 13 of 79 gradient displacements of the initial Hessian. The only thing that does help is that it's a DF-MP2 calculation.\n> \n> —\n> Reply to this email directly or view it on GitHub <https://github.com/psi4/psi4/issues/253#issuecomment-184219439>.\n> \n\n"}}