0000029: "Problem in calculating overlap between atoms. Termination calculation."

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0000029

Rosetta

[All Projects] Crash

public

2012-06-26 13:17

2013-05-21 09:51

Reporter

smlewis

Assigned To

ronj

Priority

low

Severity

crash

Reproducibility

unable to reproduce

Status

resolved

Resolution

fixed

Platform

OS Version

Product Version

Fixed in Version

Summary

0000029: "Problem in calculating overlap between atoms. Termination calculation."

Description

(from the boards, http://www.rosettacommons.org/content/problem-calculating-overlap-between-atoms-error-occurred-point-mutant-scan-application [^])

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/sasa.cc 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,
xfliu

Additional Information

Ron says he knows how to fix it and will when he gets a chance

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No tags attached.

Application(s) Affected

pmut_scan_parallel, ??

Command Line Used

Developer Options

Fixed in SVN Version

53570

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Notes
(0000139) 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.

(0000142) 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