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2013年 2月 15日 (金) 19:11:02 JST
#30786: Memory leak in calculating the unpaired electron population
Open Date: 2013-02-15 19:04
Last Update: 2013-02-15 19:11
URL for this Ticket:
http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=30786
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Last Changes/Comment for this Ticket:
2013-02-15 19:11 Update by: mikiya_fujii
* Details Updated
Comment:
fixed
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Ticket Status:
Reporter: mikiya_fujii
Owner: mikiya_fujii
Type: バグ
Status: オープン
Priority: 6
MileStone: ver0.3.0
Component: (未割り当て)
Severity: 6
Resolution: なし
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Ticket 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].
}}}
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