{"action":"created","issue":{"url":"https://api.github.com/repos/davidozog/Fast-Equilibration-Workflow/issues/14","repository_url":"https://api.github.com/repos/davidozog/Fast-Equilibration-Workflow","labels_url":"https://api.github.com/repos/davidozog/Fast-Equilibration-Workflow/issues/14/labels{/name}","comments_url":"https://api.github.com/repos/davidozog/Fast-Equilibration-Workflow/issues/14/comments","events_url":"https://api.github.com/repos/davidozog/Fast-Equilibration-Workflow/issues/14/events","html_url":"https://github.com/davidozog/Fast-Equilibration-Workflow/issues/14","id":162990678,"number":14,"title":"Error running automated_fastequil","user":{"login":"pgromano","id":12770968,"avatar_url":"https://avatars.githubusercontent.com/u/12770968?v=3","gravatar_id":"","url":"https://api.github.com/users/pgromano","html_url":"https://github.com/pgromano","followers_url":"https://api.github.com/users/pgromano/followers","following_url":"https://api.github.com/users/pgromano/following{/other_user}","gists_url":"https://api.github.com/users/pgromano/gists{/gist_id}","starred_url":"https://api.github.com/users/pgromano/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/pgromano/subscriptions","organizations_url":"https://api.github.com/users/pgromano/orgs","repos_url":"https://api.github.com/users/pgromano/repos","events_url":"https://api.github.com/users/pgromano/events{/privacy}","received_events_url":"https://api.github.com/users/pgromano/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":3,"created_at":"2016-06-29T18:09:30Z","updated_at":"2016-06-29T22:13:05Z","closed_at":null,"body":"Hey All, \r\n\r\nI installed the workflow, and set up my path. I have the lammps-daily build installed with MPI (and I should have POEMS as well). When I try to run with and without mpirun...\r\n\r\n`automated_fastequil -nchain 100 -nmonomer 200 -sitesperchain 4 -cg_timesteps 10  -cg_steps_per_frame 2 `\r\n\r\nI get the following error\r\n\r\n`Traceback (most recent call last):\r\n  File \"/usr/local/bin/automated_fastequil\", line 214, in <module>\r\n    main()\r\n  File \"/usr/local/bin/automated_fastequil\", line 131, in main\r\n    workflow.run_lammps('in.%s' % sim)\r\n  File \"/usr/local/bin/workflow.py\", line 220, in run_lammps\r\n    ' < generated_lammps_input_files/' + input_filename,\r\n  File \"/home/promano/Programs/anaconda3/envs/py27/lib/python2.7/UserDict.py\", line 40, in __getitem__\r\n    raise KeyError(key)\r\nKeyError: 'MPIEXEC'`\r\n\r\nI can run lammps with MPI and I have mpich installed as well. Any ideas where I'm going wrong?"},"comment":{"url":"https://api.github.com/repos/davidozog/Fast-Equilibration-Workflow/issues/comments/229505203","html_url":"https://github.com/davidozog/Fast-Equilibration-Workflow/issues/14#issuecomment-229505203","issue_url":"https://api.github.com/repos/davidozog/Fast-Equilibration-Workflow/issues/14","id":229505203,"user":{"login":"davidozog","id":1834947,"avatar_url":"https://avatars.githubusercontent.com/u/1834947?v=3","gravatar_id":"","url":"https://api.github.com/users/davidozog","html_url":"https://github.com/davidozog","followers_url":"https://api.github.com/users/davidozog/followers","following_url":"https://api.github.com/users/davidozog/following{/other_user}","gists_url":"https://api.github.com/users/davidozog/gists{/gist_id}","starred_url":"https://api.github.com/users/davidozog/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/davidozog/subscriptions","organizations_url":"https://api.github.com/users/davidozog/orgs","repos_url":"https://api.github.com/users/davidozog/repos","events_url":"https://api.github.com/users/davidozog/events{/privacy}","received_events_url":"https://api.github.com/users/davidozog/received_events","type":"User","site_admin":false},"created_at":"2016-06-29T22:13:05Z","updated_at":"2016-06-29T22:13:05Z","body":"It appears that you missed steps 1, 2, and 3 in the installation section of the Readme file.  Sorry, I should have said that before.  Do you see those?  It could probably be a little more clear... the installation isn't done until those steps are complete.  We could make it more automagical, but at the same time I like the ability to change how MPI and Lammps are run without having to rebuild.\r\n\r\nSo yes, you also have to set LAMMPS_BIN to whichever binary you are using when you run the workflow.  For the Ubuntu repository, it would probably be something like \"lammps\" or maybe \"lmp_mpi\".  However you run Lammps, try setting LAMMPS_BIN to that binary.\r\n\r\nUnfortunately, you might have trouble running the workflow with the Ubuntu repository.  Lammps development isn't the best for backwards compatibility.  I've tested version 9Dec14 and 10Aug15.  Josh may have tested others.  But we always build from source.\r\n\r\nYou can also just run it on Frida if you put this in your ~/.bashrc\r\n```\r\nexport PATH=/home/ozog/Repos/Fast-Equilibration-Workflow/bin:$PATH\r\nexport MPIEXEC=\"mpirun -np 8\"\r\nexport LAMMPS_BIN=lmp_mpi\r\n```"}}
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