Problem with lowres docking script hanging after a couple of decoys

[hannahlhargrove]

I am following the tutorial files in VSCode, and I got to the part of "7.2: Docking Moves in Rosetta" where the following code is executed:

jd = PyJobDistributor("output", 100, scorefxn_low)
while not jd.job_complete:
cen_pose.assign(starting_cen_pose)
dock_lowres.apply(cen_pose)
jd.output_decoy(cen_pose)

This results in a couple of decoys being processed and output as .pdb files, and then the cell keeps running (not frozen), but no more decoys are output. Is this an issue with how much horsepower I have locally, or something else? I have followed the 7.2 tutorial exactly up to that point, and the version of the loop with 10 decoys was able to run to completion. Thanks in advance for any advice.

[roccomoretti]

This is possibly related to RosettaCommons/rosetta#720 -- The PyJobDistributor has a bug which gets it stuck in an infinite loop if there's already an output.

The patch in that PR is only a few lines, so you should be able to manually apply it to your installation of PyRosetta.

Alternatively, simply make sure that your output directory is clear of any output pdb or .in_progress files prior to launching the job distributor loop. (Which should be done every time you re-start/re-run the loop.)