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IDProjectCategoryView StatusDate SubmittedLast Update
0000029Rosetta[All Projects] Crashpublic2012-06-26 13:172013-05-21 09:51
Assigned Toronj 
PrioritylowSeveritycrashReproducibilityunable to reproduce
PlatformOSOS Version
Product Version 
Fixed in Version 
Summary0000029: "Problem in calculating overlap between atoms. Termination calculation."
Description(from the boards, [^])

Hi all,
I'm trying to run pmut_scan_parallel application with "-score:weights design_hpatch.wts" scoring function, as suggested in manual. However, it always exits from: src/core/scoring/ line 215 and an error reported:
"Problem in calculating overlap between atoms. Termination calculation.
radius_a: 3.16, radius_b: 3.16, distance_ijxyz: 14.199, cosine theta: 2.245"
Does it mean that atom a and b are too far from each other so that there is no overlap between them? Why it happens in hpatch scoring, and any suggestion to avoid it?
Many thanks,
Additional InformationRon says he knows how to fix it and will when he gets a chance
TagsNo tags attached.
Application(s) Affectedpmut_scan_parallel, ??
Command Line Used??
Developer Options
Fixed in SVN Version53570
Attached Files

- Relationships

-  Notes
ronj (Developer)
2013-02-05 17:26

Problem was with re-initialization of certain variables in the HPatchIG when multiple packing cycles (ndruns, not common) or the MultiCoolAnnealer are in use. Rosetta indicates the bug occurs when it's calculating atom-atom overlaps for SASA determination, even though it has nothing to do with that. Fixed by re-initing the right vectors in the HPatchIG after each annealing run.
smlewis (Administrator)
2013-02-24 20:38

change closed -> resolved (was fixed, not a nonbug)

- Issue History
Date Modified Username Field Change
2012-06-26 13:17 smlewis New Issue
2012-06-26 13:17 smlewis Status new => assigned
2012-06-26 13:17 smlewis Assigned To => ronj
2013-02-05 17:24 ronj Status assigned => confirmed
2013-02-05 17:26 ronj Fixed in SVN Version => 53570
2013-02-05 17:26 ronj Note Added: 0000139
2013-02-05 17:27 ronj Status confirmed => closed
2013-02-05 17:27 ronj Resolution open => fixed
2013-02-24 20:38 smlewis Note Added: 0000142
2013-02-24 20:38 smlewis Status closed => resolved

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