{"action":"created","issue":{"url":"https://api.github.com/repos/psi4/psi4public/issues/119","labels_url":"https://api.github.com/repos/psi4/psi4public/issues/119/labels{/name}","comments_url":"https://api.github.com/repos/psi4/psi4public/issues/119/comments","events_url":"https://api.github.com/repos/psi4/psi4public/issues/119/events","html_url":"https://github.com/psi4/psi4public/issues/119","id":95213737,"number":119,"title":"DF-MP2 crashes if given more than 30GB of memory (maybe)","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},"labels":[{"url":"https://api.github.com/repos/psi4/psi4public/labels/confirm-or-deny","name":"confirm-or-deny","color":"fad8c7"}],"state":"open","locked":false,"assignee":{"login":"robparrish","id":2667327,"avatar_url":"https://avatars.githubusercontent.com/u/2667327?v=3","gravatar_id":"","url":"https://api.github.com/users/robparrish","html_url":"https://github.com/robparrish","followers_url":"https://api.github.com/users/robparrish/followers","following_url":"https://api.github.com/users/robparrish/following{/other_user}","gists_url":"https://api.github.com/users/robparrish/gists{/gist_id}","starred_url":"https://api.github.com/users/robparrish/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/robparrish/subscriptions","organizations_url":"https://api.github.com/users/robparrish/orgs","repos_url":"https://api.github.com/users/robparrish/repos","events_url":"https://api.github.com/users/robparrish/events{/privacy}","received_events_url":"https://api.github.com/users/robparrish/received_events","type":"User","site_admin":false},"milestone":null,"comments":7,"created_at":"2015-07-15T14:47:23Z","updated_at":"2015-08-13T21:48:57Z","closed_at":null,"body":"Hello everyone,\r\nGreg Tschumper sent me this a bit ago and I do not actually have a Psi4 compiled with high enough angular momentum to compute this (7). I know we fixed a few `size_t` bugs and this may be fixed. If someone could double check that would be great.\r\n\r\nEmail is as follows:\r\n```\r\nHere is the job that was giving me problems.\r\n\r\nThe tgz file has 30GB and 40GB directories \r\nwith the corresponding input and output files.\r\nWorks with 30GB and 10 or 20 threads.\r\nDies with 40GB and 10 or 20 threads.\r\n```\r\n\r\nExample input script:\r\n```\r\nmemory 30 gb\r\n\r\nmolecule  {\r\n0 1\r\nS  0.59430 -0.06570  0.14330\r\nO -0.21380  0.38110  1.29540\r\nO  1.86180 -0.79360  0.27440\r\nO -0.33410 -0.92100 -0.86850\r\nO  0.86490  1.31820 -0.71090\r\nH -1.27710 -0.61280 -0.71720\r\nH  1.58270  1.11540 -1.33960\r\nO -2.68830  0.08760 -0.12260\r\nH -2.28820  0.39650  0.70900\r\nH -3.43000 -0.47200  0.14320\r\n}\r\n\r\n\r\nset {\r\n  basis aug-cc-pV5Z\r\n  freeze_core true\r\n  scf_type df\r\n  max_energy_g_convergence 1.0E-6\r\n  max_force_g_convergence 1.0E-4\r\n  rms_force_g_convergence 3.0E-5\r\n  max_disp_g_convergence 1.0E-3\r\n  rms_disp_g_convergence 6.0E-4\r\n}\r\nset scf {\r\n ints_tolerance 1.0E-14\r\n s_tolerance    1.0E-10\r\n e_convergence  1.0E-10\r\n d_convergence  1.0E-10\r\n}\r\ngradient('df-mp2')\r\n```"},"comment":{"url":"https://api.github.com/repos/psi4/psi4public/issues/comments/130857428","html_url":"https://github.com/psi4/psi4public/issues/119#issuecomment-130857428","issue_url":"https://api.github.com/repos/psi4/psi4public/issues/119","id":130857428,"user":{"login":"robparrish","id":2667327,"avatar_url":"https://avatars.githubusercontent.com/u/2667327?v=3","gravatar_id":"","url":"https://api.github.com/users/robparrish","html_url":"https://github.com/robparrish","followers_url":"https://api.github.com/users/robparrish/followers","following_url":"https://api.github.com/users/robparrish/following{/other_user}","gists_url":"https://api.github.com/users/robparrish/gists{/gist_id}","starred_url":"https://api.github.com/users/robparrish/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/robparrish/subscriptions","organizations_url":"https://api.github.com/users/robparrish/orgs","repos_url":"https://api.github.com/users/robparrish/repos","events_url":"https://api.github.com/users/robparrish/events{/privacy}","received_events_url":"https://api.github.com/users/robparrish/received_events","type":"User","site_admin":false},"created_at":"2015-08-13T21:48:57Z","updated_at":"2015-08-13T21:48:57Z","body":"I agree, but a second problem is that much of Matrix/Vector uses raw\nintegers, not Dimension. We should switch all sizes to size_t in storage\nclasses.\n\n-Rob\n\nOn Thu, Aug 13, 2015 at 2:46 PM, fevangelista <notifications@github.com>\nwrote:\n\n> @robparrish <https://github.com/robparrish> @jturney\n> <https://github.com/jturney>: I don't think this is the first int/size_t\n> problem we had with Matrix and Vector. What about redefining Dimension to\n> use size_t instead of ints (or at least long int)? Is there anyone using\n> Dimension with negative numbers?\n>\n> —\n> Reply to this email directly or view it on GitHub\n> <https://github.com/psi4/psi4public/issues/119#issuecomment-130856237>.\n>\n"}}