How to process results from a large-scale docking

Revision as of 18:49, 18 October 2017 by Jklyu (talk | contribs)
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Written by Jiankun Lyu, 20171018

This tutorial uses the DOCK3.7.1rc1.

Check for completion and resubmit failed jobs

In a large calculation such as this one with tens of thousands of separate processes, it is not unusual for some jobs to fail for some reason. Checking for successful completion, and re-starting failed processes, is a normal part of running such a large job.

Run the script below in your docking directory

csh /nfs/home/tbalius/zzz.github/DOCK/docking/submit/get_not_finished.csh

This script puts all the directories of failed jobs in a file called dirlist_new.

mv dirlist dirlist_ori
mv dirlist_new dirlist

Then resubmit them


Combine Results

python $DOCKBASE/analysis/ dirlist extract_all.txt 1000