{"action":"created","issue":{"url":"https://api.github.com/repos/radical-cybertools/ExTASY/issues/193","labels_url":"https://api.github.com/repos/radical-cybertools/ExTASY/issues/193/labels{/name}","comments_url":"https://api.github.com/repos/radical-cybertools/ExTASY/issues/193/comments","events_url":"https://api.github.com/repos/radical-cybertools/ExTASY/issues/193/events","html_url":"https://github.com/radical-cybertools/ExTASY/issues/193","id":108652463,"number":193,"title":"Error running extasy version 0.2 (ticket from bitbucket)","user":{"login":"vivek-bala","id":5543518,"avatar_url":"https://avatars.githubusercontent.com/u/5543518?v=3","gravatar_id":"","url":"https://api.github.com/users/vivek-bala","html_url":"https://github.com/vivek-bala","followers_url":"https://api.github.com/users/vivek-bala/followers","following_url":"https://api.github.com/users/vivek-bala/following{/other_user}","gists_url":"https://api.github.com/users/vivek-bala/gists{/gist_id}","starred_url":"https://api.github.com/users/vivek-bala/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/vivek-bala/subscriptions","organizations_url":"https://api.github.com/users/vivek-bala/orgs","repos_url":"https://api.github.com/users/vivek-bala/repos","events_url":"https://api.github.com/users/vivek-bala/events{/privacy}","received_events_url":"https://api.github.com/users/vivek-bala/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":18,"created_at":"2015-09-28T12:54:50Z","updated_at":"2015-10-22T08:37:46Z","closed_at":null,"body":"Elena Breitmoser created an issue 2015-09-17\r\n\r\nRunning extasy 0.2 from my Mac with gromacs/lsdmap on ARCHER, I get the following error on ARCHER in unit.000000/STDERR:\r\n\r\n```\r\nanaconda/2.2.0-python2(8):ERROR:150: Module 'anaconda/2.2.0-python2' conflicts with the currently loaded modu le(s) 'python-compute/2.7.6-ucs4' anaconda/2.2.0-python2(8):ERROR:102: Tcl command execution failed: conflict python-compute\r\n\r\naprun: file . not found aprun: Exiting due to errors. Application aborted\r\n```\r\nNot sure if in gromacs.py it should read 'module swap anaconda python-compute' instead of 'module load python-compute' to fix this problem.\r\nComments (5)\r\n\r\nVivek:\r\n    This is an error from a file missing on the remote machine. unit.000000 should requires a file called spliter.py which should be in a folder called misc_files on the client side. Could you check for this and also paste the contents of gromacslsdmap.wcfg ?\r\n        Edit\r\n        Delete\r\n        2015-09-17\r\n\r\nElena Breitmoser reporter:\r\n\r\n```\r\n(ExTASY-tools)mbp-eb:grlsd-on-archer elenabreitmoser$ ls misc_files/ gro.py lsdm.py post_analyze.py pre_analyze.py reweighting.py run.py select.py spliter.py\r\n------------------------Applications----------------------\r\n\r\nsimulator = 'Gromacs' # Simulator to be loaded analyzer = 'LSDMap' # Analyzer to be loaded\r\n--------------------------General--------------------------------\r\n\r\nnum_CUs = 24 # Number of tasks or Compute Units num_iterations = 2 # Number of iterations of Simulation-Analysis start_iter = 0 # Iteration number with which to start nsave = 1 # # Iterations after which output is transfered to local machine checkfiles = 4 # Iterations after which to test if the expected files are present on remote/ does not download to local\r\n--------------------------Simulation--------------------------------\r\n\r\nnum_cores_per_sim_cu = 1 # Number of cores per Simulation Compute Units md_input_file = './inp_files/input.gro' # Entire path to the MD Input file - Do not use $HOME or the likes mdp_file = './inp_files/grompp.mdp' # Entire path to the MD Parameters file - Do not use $HOME or the likes top_file = './inp_files/topol.top' # Entire path to the Topology file - Do not use $HOME or the likes ndx_file = None # Entire path to the Index file - Do not use $HOME or the likes grompp_options = None # Command line options for when grompp is used mdrun_options = None # Command line options for when mdrun is used itp_file_loc = None # Entire path to the location of .itp files - Do not use $HOME or the likes md_output_file = 'tmp.gro' # Filename to be used for the simulation output\r\n--------------------------Analysis----------------------------------\r\n\r\nlsdm_config_file = './inp_files/config.ini' # Entire path to the LSDMap configuration file - Do not use $HOME or the likes num_runs = 100 # Number of runs to be performed in the Selection step in Analysis w_file = 'weight.w' # Filename to be used for the weight file max_alive_neighbors = '10' # Maximum alive neighbors to be considered while reweighting max_dead_neighbors = '1' # Maximum dead neighbors to be considered while reweighting\r\n\r\ngromacslsdmap.wcfg #-------------------------Applications---------------------- simulator = 'Gromacs' # Simulator to be loaded analyzer = 'LSDMap' # Analyzer to be loaded\r\n--------------------------General--------------------------------\r\n\r\nnum_CUs = 24 # Number of tasks or Compute Units num_iterations = 2 # Number of iterations of Simulation-Analysis start_iter = 0 # Iteration number with which to start nsave = 1 # # Iterations after which output is transfered to local machine checkfiles = 4 # Iterations after which to test if the expected files are present on remote/ does not download to local\r\n--------------------------Simulation--------------------------------\r\n\r\nnum_cores_per_sim_cu = 1 # Number of cores per Simulation Compute Units md_input_file = './inp_files/input.gro' # Entire path to the MD Input file - Do not use $HOME or the likes mdp_file = './inp_files/grompp.mdp' # Entire path to the MD Parameters file - Do not use $HOME or the likes top_file = './inp_files/topol.top' # Entire path to the Topology file - Do not use $HOME or the likes ndx_file = None # Entire path to the Index file - Do not use $HOME or the likes grompp_options = None # Command line options for when grompp is used mdrun_options = None # Command line options for when mdrun is used itp_file_loc = None # Entire path to the location of .itp files - Do not use $HOME or the likes md_output_file = 'tmp.gro' # Filename to be used for the simulation output\r\n--------------------------Analysis----------------------------------\r\n\r\nlsdm_config_file = './inp_files/config.ini' # Entire path to the LSDMap configuration file - Do not use $HOME or the likes num_runs = 100 # Number of runs to be performed in the Selection step in Analysis w_file = 'weight.w' # Filename to be used for the weight file max_alive_neighbors = '10' # Maximum alive neighbors to be considered while reweighting max_dead_neighbors = '1' # Maximum dead neighbors to be considered while reweighting\r\n\r\nmisc_loc = './misc_files'\r\n```\r\n\r\nVivek:\r\nThe configurations seem to be correct. Could you check if the file spliter.py indeed got transferred to the the remote folder, is spliter.py file available in unit.00000 ? If so could you rerun it with RADICAL_PILOT_VERBOSE=debug and attach the verbose output please.\r\n"},"comment":{"url":"https://api.github.com/repos/radical-cybertools/ExTASY/issues/comments/150148377","html_url":"https://github.com/radical-cybertools/ExTASY/issues/193#issuecomment-150148377","issue_url":"https://api.github.com/repos/radical-cybertools/ExTASY/issues/193","id":150148377,"user":{"login":"ibethune","id":7913631,"avatar_url":"https://avatars.githubusercontent.com/u/7913631?v=3","gravatar_id":"","url":"https://api.github.com/users/ibethune","html_url":"https://github.com/ibethune","followers_url":"https://api.github.com/users/ibethune/followers","following_url":"https://api.github.com/users/ibethune/following{/other_user}","gists_url":"https://api.github.com/users/ibethune/gists{/gist_id}","starred_url":"https://api.github.com/users/ibethune/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/ibethune/subscriptions","organizations_url":"https://api.github.com/users/ibethune/orgs","repos_url":"https://api.github.com/users/ibethune/repos","events_url":"https://api.github.com/users/ibethune/events{/privacy}","received_events_url":"https://api.github.com/users/ibethune/received_events","type":"User","site_admin":false},"created_at":"2015-10-22T08:37:46Z","updated_at":"2015-10-22T08:37:46Z","body":"I also tried the latest version from pypi (0.3.13) and this also installs fine.  There is something broken in the devel version from git."}}