{"action":"created","issue":{"url":"https://api.github.com/repos/pandegroup/openmm/issues/926","labels_url":"https://api.github.com/repos/pandegroup/openmm/issues/926/labels{/name}","comments_url":"https://api.github.com/repos/pandegroup/openmm/issues/926/comments","events_url":"https://api.github.com/repos/pandegroup/openmm/issues/926/events","html_url":"https://github.com/pandegroup/openmm/issues/926","id":77780956,"number":926,"title":"Problems with explicit solvent MD and CUDA platform","user":{"login":"danielparton","id":4217946,"avatar_url":"https://avatars.githubusercontent.com/u/4217946?v=3","gravatar_id":"","url":"https://api.github.com/users/danielparton","html_url":"https://github.com/danielparton","followers_url":"https://api.github.com/users/danielparton/followers","following_url":"https://api.github.com/users/danielparton/following{/other_user}","gists_url":"https://api.github.com/users/danielparton/gists{/gist_id}","starred_url":"https://api.github.com/users/danielparton/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/danielparton/subscriptions","organizations_url":"https://api.github.com/users/danielparton/orgs","repos_url":"https://api.github.com/users/danielparton/repos","events_url":"https://api.github.com/users/danielparton/events{/privacy}","received_events_url":"https://api.github.com/users/danielparton/received_events","type":"User","site_admin":false},"labels":[],"state":"closed","locked":false,"assignee":null,"milestone":null,"comments":40,"created_at":"2015-05-18T19:45:45Z","updated_at":"2015-07-09T21:26:47Z","closed_at":"2015-07-09T21:26:47Z","body":"I've been running into problems running explicit-solvent MD simulations using the CUDA platform on our Linux cluster. My code attempts to run a series of 100 ps simulations, each of which normally takes ~5 mins to complete. The typical behavior is for ~5-10 simulations to complete, then one of thing two things happens:\r\n\r\n1. the next simulation completes a few iterations, then fails with the following error message:\r\n  \r\n  ```\r\n  File \"/cbio/jclab/home/parton/opt/anaconda/lib/python2.7/site-packages/ensembler-0.2-py2.7.egg/ensembler/refinement.py\", line 868, in simulate_explicit_md\r\n    integrator.step(nsteps_per_iteration)\r\n  File \"/cbio/jclab/home/parton/opt/anaconda/lib/python2.7/site-packages/simtk/openmm/openmm.py\", line 12102, in step\r\n    return _openmm.LangevinIntegrator_step(self, *args)\r\nException: Error downloading array energyBuffer: Invalid error code (700)\r\n```\r\n2. the next simulation completes a few iterations, then hangs without producing further output.\r\n\r\nI'm using the OpenMM 6.2 release, installed via conda.\r\n\r\nWe're currently looking into whether these errors might result from the cluster environment - e.g. since many of the nodes have not been rebooted for almost a year - but we wanted to post this issue here in case it merits further discussion."},"comment":{"url":"https://api.github.com/repos/pandegroup/openmm/issues/comments/120148765","html_url":"https://github.com/pandegroup/openmm/issues/926#issuecomment-120148765","issue_url":"https://api.github.com/repos/pandegroup/openmm/issues/926","id":120148765,"user":{"login":"danielparton","id":4217946,"avatar_url":"https://avatars.githubusercontent.com/u/4217946?v=3","gravatar_id":"","url":"https://api.github.com/users/danielparton","html_url":"https://github.com/danielparton","followers_url":"https://api.github.com/users/danielparton/followers","following_url":"https://api.github.com/users/danielparton/following{/other_user}","gists_url":"https://api.github.com/users/danielparton/gists{/gist_id}","starred_url":"https://api.github.com/users/danielparton/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/danielparton/subscriptions","organizations_url":"https://api.github.com/users/danielparton/orgs","repos_url":"https://api.github.com/users/danielparton/repos","events_url":"https://api.github.com/users/danielparton/events{/privacy}","received_events_url":"https://api.github.com/users/danielparton/received_events","type":"User","site_admin":false},"created_at":"2015-07-09T21:26:47Z","updated_at":"2015-07-09T21:26:47Z","body":"This is all resolved now. Closing."}}