{"action":"created","issue":{"url":"https://api.github.com/repos/psi4/psi4/issues/464","repository_url":"https://api.github.com/repos/psi4/psi4","labels_url":"https://api.github.com/repos/psi4/psi4/issues/464/labels{/name}","comments_url":"https://api.github.com/repos/psi4/psi4/issues/464/comments","events_url":"https://api.github.com/repos/psi4/psi4/issues/464/events","html_url":"https://github.com/psi4/psi4/issues/464","id":174882167,"number":464,"title":"PSIO error in dmrg calculation","user":{"login":"susilehtola","id":708135,"avatar_url":"https://avatars.githubusercontent.com/u/708135?v=3","gravatar_id":"","url":"https://api.github.com/users/susilehtola","html_url":"https://github.com/susilehtola","followers_url":"https://api.github.com/users/susilehtola/followers","following_url":"https://api.github.com/users/susilehtola/following{/other_user}","gists_url":"https://api.github.com/users/susilehtola/gists{/gist_id}","starred_url":"https://api.github.com/users/susilehtola/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/susilehtola/subscriptions","organizations_url":"https://api.github.com/users/susilehtola/orgs","repos_url":"https://api.github.com/users/susilehtola/repos","events_url":"https://api.github.com/users/susilehtola/events{/privacy}","received_events_url":"https://api.github.com/users/susilehtola/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":6,"created_at":"2016-09-03T06:23:05Z","updated_at":"2016-09-04T05:09:48Z","closed_at":null,"body":"I'm trying to reproduce some dmrg calculations in the literature on polyenes in the STO-3G basis set.\r\n\r\nHowever, I get the following error\r\n```\r\n###########################################################\r\n###                                                     ###\r\n###                       DMRG-SCF                      ###\r\n###                                                     ###\r\n###            CheMPS2 by Sebastian Wouters             ###\r\n###        https://github.com/SebWouters/CheMPS2        ###\r\n###   Comput. Phys. Commun. 185 (6), 1501-1514 (2014)   ###\r\n###                                                     ###\r\n###########################################################\r\n\r\nNumber of variables in the x-matrix = 342\r\nCheMPS2 output is temporarily written to the file output.dat.chemps2 and will be copied here.\r\niwl_buf_init: Can't open file 33\r\nAn error has occurred python-side. Traceback (most recent call last):\r\n\r\n  File \"<string>\", line 80, in <module>\r\n\r\n  File \"/global/home/groups-sw/mhg/psi4/install/share/psi4/python/driver.py\", line 444, in energy\r\n    wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)\r\n\r\n  File \"/global/home/groups-sw/mhg/psi4/install/share/psi4/python/procedures/proc.py\", line 2686, in run_dmrgci\r\n    dmrg_wfn = psi4.dmrg(ref_wfn)\r\n\r\nRuntimeError: \r\nFatal Error: PSIO Error\r\nError occurred in file: /global/home/groups-sw/mhg/psi4/psi4.git/src/lib/libpsio/error.cc on line: 128\r\nThe most recent 5 function calls were:\r\n\r\npsi::PsiException::PsiException(std::string, char const*, int)\r\npsi::psio_error(unsigned int, unsigned int)\r\npsi::PSIO::read(unsigned int, char const*, char*, unsigned long, psi::psio_address, psi::psio_address*)\r\npsi::IWL::fetch()\r\npsi::DiskJK::compute_JK()\r\n```\r\n\r\nwhen I try to run a calculation with\r\n```\r\nnumOrbitals = [ 47 , 9 ]\r\nR(O)HF DOCC = [ 28 , 4 ]\r\nR(O)HF SOCC = [ 0 , 1 ]\r\nfrozen_docc = [ 9 , 0 ]\r\nactive      = [ 38 , 9 ]\r\nvirtual     = [ 0 , 0 ]\r\nnElectrons  = 65\r\nnEl. active = 47\r\n```\r\nI'm having trouble seeing why this would fail. First of all, the scratch partition on the node has over 2 TB of free space, and second, there are only 65 basis functions in the system, so even if one didn't use any kind of symmetries for the repulsion integrals, one would still only need 143MB of storage. All the jobs smaller than above run succesfully, and all the jobs larger than above fail with a similar error."},"comment":{"url":"https://api.github.com/repos/psi4/psi4/issues/comments/244584673","html_url":"https://github.com/psi4/psi4/issues/464#issuecomment-244584673","issue_url":"https://api.github.com/repos/psi4/psi4/issues/464","id":244584673,"user":{"login":"susilehtola","id":708135,"avatar_url":"https://avatars.githubusercontent.com/u/708135?v=3","gravatar_id":"","url":"https://api.github.com/users/susilehtola","html_url":"https://github.com/susilehtola","followers_url":"https://api.github.com/users/susilehtola/followers","following_url":"https://api.github.com/users/susilehtola/following{/other_user}","gists_url":"https://api.github.com/users/susilehtola/gists{/gist_id}","starred_url":"https://api.github.com/users/susilehtola/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/susilehtola/subscriptions","organizations_url":"https://api.github.com/users/susilehtola/orgs","repos_url":"https://api.github.com/users/susilehtola/repos","events_url":"https://api.github.com/users/susilehtola/events{/privacy}","received_events_url":"https://api.github.com/users/susilehtola/received_events","type":"User","site_admin":false},"created_at":"2016-09-04T05:09:48Z","updated_at":"2016-09-04T05:09:48Z","body":"@kannon92 the syntax can't be wrong since smaller molecules run fine with the same input."}}
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