Ticket #30786

Memory leak in calculating the unpaired electron population

Open Date: 2013-02-15 19:04 Last Update: 2013-02-15 19:13

Reporter:
Owner:
Type:
Status:
Closed
Component:
(None)
MileStone:
Priority:
6
Severity:
6
Resolution:
None
File:
None

Details

At r1297, the following input leads to memory leak.

THEORY
   pm3 
THEORY_END

SCF
   max_iter 50
   rms_density 0.000001
   damping_thresh 1.0 
   damping_weight 0.0 
   diis_num_error_vect 5
   diis_start_error 0.1 
   diis_end_error 0.00000002
SCF_END

CIS
   davidson no
   active_occ 7
   active_vir 7
   nstates 49
   mulliken 3
   mulliken 100 
   mulliken 20
   unpaired_electron_population yes 
CIS_END

GEOMETRY
   C                  0.0000     0.0200     0.0000
   C                  1.4938    -0.0150     0.0020
   H                 -0.3500     1.0411     0.0010
   H                 -0.3681    -0.5205    -0.9200
   H                 -0.3700    -0.5208     0.9016
   H                  1.8519     0.5200    -0.9007
   H                  1.8300     0.5240     0.9100
   H                  1.8600    -1.0401     0.0000
GEOMETRY_END

The output indicating the leak is following:

	Summary for memory usage:
		Max Heap: 0.266276[MB].
		Current Heap(Leaked): 0.000136[MB].

Ticket History (3/5 Histories)

2013-02-15 19:04 Updated by: mikiya_fujii
  • New Ticket "Memory leak in calculating the unpaired electron population" created
2013-02-15 19:04 Updated by: mikiya_fujii
  • Milestone Update from (None) to ver0.3.0 (closed)
  • Owner Update from (None) to mikiya_fujii
  • Severity Update from 5 - Medium to 6
  • Priority Update from 5 - Medium to 6
2013-02-15 19:11 Updated by: mikiya_fujii
  • Details Updated
2013-02-15 19:11 Updated by: mikiya_fujii
  • Ticket Close date is changed to 2013-02-15 19:11
  • Status Update from Open to Closed
2013-02-15 19:13 Updated by: mikiya_fujii
Comment

fixed at r1299 .

Attachment File List

No attachments

Edit

Please login to add comment to this ticket » Login