[phenixbb] mr_rosetta pause & resume
Terwilliger, Thomas C
terwilliger at lanl.gov
Wed Jun 19 08:41:21 PDT 2013
You can stop after any step in mr_rosetta is completely finished and restart from there. At the time of restarting you could specify a different number of processors.
To stop mr_rosetta you would abort it in the GUI or use this procedure
If you create a file "STOPWIZARD" in the top level directory (i.e., MR_ROSETTA_1/), then each job in the entire process will stop as soon as any Phenix part of the process takes over (i.e., as soon as Rosetta jobs finish).
To continue on you would use this approach:
Viewing solutions and restarting with saved solutions
At each stage, existing solutions are saved as a python "pkl" file and can be read back in to mr_rosetta with "mr_rosetta_solutions=xxx.pkl". These solutions can be displayed with "display_solutions=True". Existing solutions are stored as "mr_rosetta_solution" objects which keep track of the model and its history, the map_coefficients and labels, etc. These can be read in to mr_rosetta with the keyword "mr_rosetta_solutions=results.pkl" and used as inputs for subsequent runs, starting at any step that can use those solutions. NOTE: You can re-start mr_rosetta only at the beginning of major stages (like "place_model", "rosetta_rebuild" etc)...but not in between. Normally at the end of a major stage a .pkl file is written out with text like "type this to see all the results". You can almost always give your original command, the command "start_point=xxx" and "mr_rosetta_solutions=my_pickle_file.pkl" and it should then continue on from there.
Let me know if that doesn't do it!
All the best,
From: phenixbb-bounces at phenix-online.org [phenixbb-bounces at phenix-online.org] on behalf of Karolina Michalska [dziuba at amu.edu.pl]
Sent: Tuesday, June 18, 2013 2:03 PM
To: phenixbb at phenix-online.org
Subject: [phenixbb] mr_rosetta pause & resume
Is there a way to pause an mr_rosetta run and resume it with a different number of processors?
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