1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
|
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:36 2021
epsilon: 2.5e-13
prerequisites: ! |
atom full
improper distance
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
improper_style: distance
improper_coeff: ! |
1 75.0 120.2
2 45.0 59.5
extract: ! ""
natoms: 29
init_energy: 0.0747454910197192
init_stress: ! |-
-7.1626258371141380e-02 -6.6864359523888722e-02 -1.1321733383756704e-02 -6.9200372914993966e-02 2.8440344655334970e-02 2.7462143864170636e-02
init_forces: ! |2
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
3 9.2587063678939222e-02 1.0009514092855977e-01 -1.6105912924789512e-02
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
6 -1.2089773558102879e+00 -1.2010461236624599e+00 4.1596894802557804e-01
7 1.0296888485071545e-01 1.1131884553687889e-01 -1.7911874807036772e-02
8 2.6332581959317372e+00 2.5530903957220037e+00 -1.0280769141856356e+00
9 -8.0758330134986755e-01 -7.7947530935740217e-01 3.2213144748348443e-01
10 -8.1225348730123659e-01 -7.8398294916758027e-01 3.2399430640839921e-01
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 0.0752844479361218
run_stress: ! |-
-7.2139939776107845e-02 -6.7406713268567800e-02 -1.1347012542302529e-02 -6.9728309368254873e-02 2.8565942982875535e-02 2.7592710278142397e-02
run_forces: ! |2
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
3 1.0288555683471934e-01 1.1120513018944293e-01 -1.7911068100772955e-02
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
6 -1.2439801426180097e+00 -1.2387390158824270e+00 4.2202889806762822e-01
7 1.1424856855606622e-01 1.2348698234335116e-01 -1.9889224054167612e-02
8 2.6509814064111206e+00 2.5720332669790174e+00 -1.0309531824160236e+00
9 -8.0938056918098189e-01 -7.8139895473866405e-01 3.2229228506413127e-01
10 -8.1475482000291433e-01 -7.8658740889072098e-01 3.2443229143920493e-01
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
...
|
