{"action":"created","issue":{"url":"https://api.github.com/repos/radical-cybertools/radical.repex/issues/79","repository_url":"https://api.github.com/repos/radical-cybertools/radical.repex","labels_url":"https://api.github.com/repos/radical-cybertools/radical.repex/issues/79/labels{/name}","comments_url":"https://api.github.com/repos/radical-cybertools/radical.repex/issues/79/comments","events_url":"https://api.github.com/repos/radical-cybertools/radical.repex/issues/79/events","html_url":"https://github.com/radical-cybertools/radical.repex/issues/79","id":149467662,"number":79,"title":"TUU stuck in first cycle","user":{"login":"haoyuanchen","id":7672745,"avatar_url":"https://avatars.githubusercontent.com/u/7672745?v=3","gravatar_id":"","url":"https://api.github.com/users/haoyuanchen","html_url":"https://github.com/haoyuanchen","followers_url":"https://api.github.com/users/haoyuanchen/followers","following_url":"https://api.github.com/users/haoyuanchen/following{/other_user}","gists_url":"https://api.github.com/users/haoyuanchen/gists{/gist_id}","starred_url":"https://api.github.com/users/haoyuanchen/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/haoyuanchen/subscriptions","organizations_url":"https://api.github.com/users/haoyuanchen/orgs","repos_url":"https://api.github.com/users/haoyuanchen/repos","events_url":"https://api.github.com/users/haoyuanchen/events{/privacy}","received_events_url":"https://api.github.com/users/haoyuanchen/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":36,"created_at":"2016-04-19T13:53:12Z","updated_at":"2016-05-01T19:05:25Z","closed_at":null,"body":"In a TUU production run, after all replicas finished their first MD cycle, the simulation just stopped and doing nothing there. No errors were reported in the log file. Also, it seems that a CU for exchange calculation were not created.\r\n\r\nInput:\r\n\r\n{\r\n    \"remd.input\": {\r\n        \"re_pattern\": \"S\",\r\n        \"number_of_cycles\": \"39\",\r\n        \"input_folder\": \"tuu_remd_inputs\",\r\n        \"input_file_basename\": \"ace_ala_nme_remd\",\r\n        \"amber_input\": \"ace_ala_nme.mdin\",\r\n        \"us_template\": \"ace_ala_nme_double.RST\",\r\n        \"amber_parameters\": \"ace_ala_nme.parm7\",\r\n        \"amber_coordinates_folder\": \"ace_ala_nme_coors_8x8\",\r\n        \"same_coordinates\": \"False\",\r\n        \"group_exec\": \"False\",\r\n        \"init_temp\": \"300.0\",\r\n        \"replica_mpi\": \"False\",\r\n        \"replica_cores\": \"1\",\r\n        \"steps_per_cycle\": \"10000\",\r\n        \"download_mdinfo\": \"False\",\r\n        \"download_mdout\" : \"False\"\r\n        },\r\n    \"dim.input\": {\r\n        \"d1\": {\r\n            \"type\" : \"umbrella\",\r\n            \"number_of_replicas\": \"8\",\r\n            \"min_us_param\": \"45.0\",\r\n            \"max_us_param\": \"360.0\"\r\n            },\r\n        \"d2\": {\r\n            \"type\" : \"temperature\",\r\n            \"number_of_replicas\": \"11\",\r\n            \"min_temperature\": \"273.0\",\r\n            \"max_temperature\": \"373.0\"\r\n            },\r\n        \"d3\": {\r\n            \"type\" : \"umbrella\",\r\n            \"number_of_replicas\": \"8\",\r\n            \"min_us_param\": \"45.0\",\r\n            \"max_us_param\": \"360.0\"\r\n            }\r\n    }\r\n}\r\n\r\n\r\n"},"comment":{"url":"https://api.github.com/repos/radical-cybertools/radical.repex/issues/comments/216064685","html_url":"https://github.com/radical-cybertools/radical.repex/issues/79#issuecomment-216064685","issue_url":"https://api.github.com/repos/radical-cybertools/radical.repex/issues/79","id":216064685,"user":{"login":"antonst","id":3586211,"avatar_url":"https://avatars.githubusercontent.com/u/3586211?v=3","gravatar_id":"","url":"https://api.github.com/users/antonst","html_url":"https://github.com/antonst","followers_url":"https://api.github.com/users/antonst/followers","following_url":"https://api.github.com/users/antonst/following{/other_user}","gists_url":"https://api.github.com/users/antonst/gists{/gist_id}","starred_url":"https://api.github.com/users/antonst/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/antonst/subscriptions","organizations_url":"https://api.github.com/users/antonst/orgs","repos_url":"https://api.github.com/users/antonst/repos","events_url":"https://api.github.com/users/antonst/events{/privacy}","received_events_url":"https://api.github.com/users/antonst/received_events","type":"User","site_admin":false},"created_at":"2016-05-01T19:05:25Z","updated_at":"2016-05-01T19:05:25Z","body":"I have also double checked for grouping of replicas and for group structure and did not found any anomalies. "}}