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Article ID: 656 - Last Modified:

I started a job to screen a million molecules, and it failed before finishing. How can I recover my results and finish the docking run?

First, note that a job with one million molecules is too large a job for a single Glide process. You should distribute such large screens by splitting the job into many subjobs, and if possible distribute it over multiple processors (these are options in the Start dialog box). Even if you use only a single processor, splitting the job into subjobs avoids problems with a single large job failing and makes it easier to restart. We suggest making the subjobs no larger than 50000 molecules.

See Article 1634 for information on finishing the docking run.

If your recovered _raw.mae file from the original job contains more than about 100K docked poses, you won't be able to sort it using the glide_sort utility; instead, you'll have to divide the file into subsets with the maesubset utility. Once you have run a job to dock the remaining ligands, you can combine the sorted subsets with the _pv.mae or _lib.mae file from the new job with the glide_merge utility.

Related Articles:

#1589: I submitted a Glide docking job to our cluster a couple of weeks ago and we just had a system failure that caused our...
#1054: How can I restart a Glide docking calculation for which some subjobs failed?
#1634: My serial Glide job was interrupted. Can I resume the job without losing the results of ligands already docked in the...

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