{"action":"created","issue":{"url":"https://api.github.com/repos/choderalab/yank/issues/443","repository_url":"https://api.github.com/repos/choderalab/yank","labels_url":"https://api.github.com/repos/choderalab/yank/issues/443/labels{/name}","comments_url":"https://api.github.com/repos/choderalab/yank/issues/443/comments","events_url":"https://api.github.com/repos/choderalab/yank/issues/443/events","html_url":"https://github.com/choderalab/yank/issues/443","id":167669868,"number":443,"title":"Error on context creation for fully interacting state","user":{"login":"andrrizzi","id":1682142,"avatar_url":"https://avatars.githubusercontent.com/u/1682142?v=3","gravatar_id":"","url":"https://api.github.com/users/andrrizzi","html_url":"https://github.com/andrrizzi","followers_url":"https://api.github.com/users/andrrizzi/followers","following_url":"https://api.github.com/users/andrrizzi/following{/other_user}","gists_url":"https://api.github.com/users/andrrizzi/gists{/gist_id}","starred_url":"https://api.github.com/users/andrrizzi/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/andrrizzi/subscriptions","organizations_url":"https://api.github.com/users/andrrizzi/orgs","repos_url":"https://api.github.com/users/andrrizzi/repos","events_url":"https://api.github.com/users/andrrizzi/events{/privacy}","received_events_url":"https://api.github.com/users/andrrizzi/received_events","type":"User","site_admin":false},"labels":[{"url":"https://api.github.com/repos/choderalab/yank/labels/bug","name":"bug","color":"fc2929"},{"url":"https://api.github.com/repos/choderalab/yank/labels/Priority%20high","name":"Priority high","color":"d93f0b"}],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":{"url":"https://api.github.com/repos/choderalab/yank/milestones/1","html_url":"https://github.com/choderalab/yank/milestones/yank%201.0","labels_url":"https://api.github.com/repos/choderalab/yank/milestones/1/labels","id":477995,"number":1,"title":"yank 1.0","description":null,"creator":{"login":"jchodera","id":3656088,"avatar_url":"https://avatars.githubusercontent.com/u/3656088?v=3","gravatar_id":"","url":"https://api.github.com/users/jchodera","html_url":"https://github.com/jchodera","followers_url":"https://api.github.com/users/jchodera/followers","following_url":"https://api.github.com/users/jchodera/following{/other_user}","gists_url":"https://api.github.com/users/jchodera/gists{/gist_id}","starred_url":"https://api.github.com/users/jchodera/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/jchodera/subscriptions","organizations_url":"https://api.github.com/users/jchodera/orgs","repos_url":"https://api.github.com/users/jchodera/repos","events_url":"https://api.github.com/users/jchodera/events{/privacy}","received_events_url":"https://api.github.com/users/jchodera/received_events","type":"User","site_admin":false},"open_issues":64,"closed_issues":62,"state":"open","created_at":"2013-11-07T21:09:29Z","updated_at":"2016-07-26T17:51:28Z","due_on":null,"closed_at":null},"comments":12,"created_at":"2016-07-26T17:51:28Z","updated_at":"2016-07-28T17:04:20Z","closed_at":null,"body":"When I run on the cluster with `exclusive` GPU instead of `shared` I get\r\n```\r\nTraceback (most recent call last):\r\n  File \"/cbio/jclab/home/andrrizzi/miniconda/bin/yank\", line 9, in <module>\r\n    load_entry_point('yank==0.9.1.dev0', 'console_scripts', 'yank')()\r\n  File \"/cbio/jclab/home/andrrizzi/miniconda/lib/python2.7/site-packages/yank-0.9.1.dev0-py2.7-linux-x86_64.egg/yank/cli.py\", line 118, in main\r\n    dispatched = getattr(commands, command).dispatch(args)\r\n  File \"/cbio/jclab/home/andrrizzi/miniconda/lib/python2.7/site-packages/yank-0.9.1.dev0-py2.7-linux-x86_64.egg/yank/commands/script.py\", line 41, in dispatch\r\n    yaml_builder.build_experiments()\r\n  File \"/cbio/jclab/home/andrrizzi/miniconda/lib/python2.7/site-packages/yank-0.9.1.dev0-py2.7-linux-x86_64.egg/yank/yamlbuild.py\", line 1280, in build_experiments\r\n    self._run_experiment(combination, output_dir)\r\n  File \"/cbio/jclab/home/andrrizzi/miniconda/lib/python2.7/site-packages/yank-0.9.1.dev0-py2.7-linux-x86_64.egg/yank/yamlbuild.py\", line 2254, in _run_experiment\r\n    yank.run()\r\n  File \"/cbio/jclab/home/andrrizzi/miniconda/lib/python2.7/site-packages/yank-0.9.1.dev0-py2.7-linux-x86_64.egg/yank/yank.py\", line 510, in run\r\n    simulation.run(niterations_to_run=niterations_to_run)\r\n  File \"/cbio/jclab/home/andrrizzi/miniconda/lib/python2.7/site-packages/yank-0.9.1.dev0-py2.7-linux-x86_64.egg/yank/repex.py\", line 832, in run\r\n    self._initialize_resume()\r\n  File \"/cbio/jclab/home/andrrizzi/miniconda/lib/python2.7/site-packages/yank-0.9.1.dev0-py2.7-linux-x86_64.egg/yank/repex.py\", line 1077, in _initialize_resume\r\n    self._minimize_and_equilibrate()\r\n  File \"/cbio/jclab/home/andrrizzi/miniconda/lib/python2.7/site-packages/yank-0.9.1.dev0-py2.7-linux-x86_64.egg/yank/repex.py\", line 1420, in _minimize_and_equilibrate\r\n    self._minimize_replica(replica_index)\r\n  File \"/cbio/jclab/home/andrrizzi/miniconda/lib/python2.7/site-packages/yank-0.9.1.dev0-py2.7-linux-x86_64.egg/yank/sampling.py\", line 583, in _minimize_replica\r\n    self._cache_context()\r\n  File \"/cbio/jclab/home/andrrizzi/miniconda/lib/python2.7/site-packages/yank-0.9.1.dev0-py2.7-linux-x86_64.egg/yank/sampling.py\", line 378, in _cache_context\r\n    self._fully_interacting_context = openmm.Context(state.system, integrator, self.platform)\r\n  File \"/cbio/jclab/home/andrrizzi/miniconda/lib/python2.7/site-packages/simtk/openmm/openmm.py\", line 14073, in __init__\r\n    this = _openmm.new_Context(*args)\r\nException: No compatible CUDA device is available\r\n```\r\nIt looks like this can be related to pandegroup/openmm#1501: We have already a cached context for the alchemical system and maybe when we create another one for the fully interacting system we run out of GPU memory.\r\n"},"comment":{"url":"https://api.github.com/repos/choderalab/yank/issues/comments/235959000","html_url":"https://github.com/choderalab/yank/issues/443#issuecomment-235959000","issue_url":"https://api.github.com/repos/choderalab/yank/issues/443","id":235959000,"user":{"login":"jchodera","id":3656088,"avatar_url":"https://avatars.githubusercontent.com/u/3656088?v=3","gravatar_id":"","url":"https://api.github.com/users/jchodera","html_url":"https://github.com/jchodera","followers_url":"https://api.github.com/users/jchodera/followers","following_url":"https://api.github.com/users/jchodera/following{/other_user}","gists_url":"https://api.github.com/users/jchodera/gists{/gist_id}","starred_url":"https://api.github.com/users/jchodera/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/jchodera/subscriptions","organizations_url":"https://api.github.com/users/jchodera/orgs","repos_url":"https://api.github.com/users/jchodera/repos","events_url":"https://api.github.com/users/jchodera/events{/privacy}","received_events_url":"https://api.github.com/users/jchodera/received_events","type":"User","site_admin":false},"created_at":"2016-07-28T17:04:20Z","updated_at":"2016-07-28T17:04:20Z","body":"That would be ideal!\n"}}
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