Ticket #30045

GetForce returns NaN

Open Date: 2012-11-08 03:45 Last Update: 2013-02-28 14:43

Reporter:
Owner:
Type:
Status:
Closed
Component:
(None)
MileStone:
Priority:
7
Severity:
7
Resolution:
Fixed
File:
None

Details

If a geometry has two atoms which x and y coordinates are exactly same, GetForce returns a vector that contains NaN.

Ticket History (3/6 Histories)

2012-11-08 03:45 Updated by: ktns
  • New Ticket "GetForce returns NaN" created
2012-11-08 03:52 Updated by: ktns
Comment

This bug is found in r1105

2012-11-08 10:31 Updated by: mikiya_fujii
Comment

I found a "theoretical" bug which causes this NaN in r1105. The variable "double r" in the Cndo2::CalcRotatingMatrix1stDerivatives is 0 when x=y=0, which leads to 0-divide. The variable "double r" in the Cndo2::CalcRotatingMatrix2ndDerivatives causes same error.

To fix these bugs, re-fomulation of the 1st and 2nd derivatives of rotating matrix is needed

2013-02-28 14:42 Updated by: mikiya_fujii
2013-02-28 14:43 Updated by: mikiya_fujii
  • Owner Update from (None) to mikiya_fujii
  • Resolution Update from None to Fixed
2013-02-28 14:43 Updated by: mikiya_fujii
  • Ticket Close date is changed to 2013-02-28 14:43
  • Status Update from Open to Closed
Comment

Fixed at r1305. When x=y=0, the rotating is not needed.

Attachment File List

No attachments

Edit

Please login to add comment to this ticket » Login