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
84
85
86
|
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:25 2021
epsilon: 5e-13
prerequisites: ! |
atom full
angle table
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: table spline 1000
angle_coeff: ! |
1 ${input_dir}/angle_table.txt harmonic_1
2 ${input_dir}/angle_table.txt harmonic_2
3 ${input_dir}/angle_table.txt harmonic_3
4 ${input_dir}/angle_table.txt harmonic_4
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 41.530817896491
init_stress: ! |2-
8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925465e+00
init_forces: ! |2
1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01
2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00
3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01
4 -1.6032230038990630e+01 -2.4560529343731371e+01 1.2891625920422312e+01
5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01
6 4.7083124388174781e+01 -9.5212933434476028e+00 -3.2526392870546793e+01
7 -1.6208182775476288e+01 1.4458587960739088e+01 -3.5314745459502666e+00
8 -6.5664612141880756e+00 -2.5126850154274251e+01 8.2187944731423272e+01
9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01
10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01
11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00
12 -1.0772126658369590e+01 -1.0807367300158258e+01 -9.6049647456797800e+00
13 2.8847886813946353e+00 7.2973241014859322e+00 -1.0414233993843336e-01
14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00
15 1.2402914209534778e+01 -6.2644630791613913e+00 1.8484576795819923e+01
16 3.8927757686510400e-01 1.0690061587911154e+01 6.1542759189377394e+00
17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00
18 1.5785371874873277e-01 1.6495665212200161e+00 -6.6944747776990408e+00
19 -1.9328033033421659e+00 -2.4078805870919697e+00 2.8669575541313526e+00
20 1.7749495845934331e+00 7.5831406587195349e-01 3.8275172235676886e+00
21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01
22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00
23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00
24 -1.3053945393770572e+00 5.0741459325183218e+00 -3.0209518576072987e+00
25 -1.0471133765834273e+00 -3.5082261409793825e+00 5.7374874908501183e-01
26 2.3525079159604845e+00 -1.5659197915389398e+00 2.4472031085222867e+00
27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01
28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02
29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01
run_energy: 41.2832373902946
run_stress: ! |2-
8.8236221596506653e+01 -8.6492260623309605e+01 -1.7439609731970425e+00 9.0601855980531241e+01 -2.8735005690484972e+01 -2.6097632235196544e+00
run_forces: ! |2
1 4.7316793853445795e+01 8.2815577813110224e+00 -3.2021703111755372e+01
2 -1.1508196824491352e+00 -9.3814982172707655e+00 -7.5761211707510290e+00
3 -5.1083163691832700e+00 5.2667553294971505e+01 5.1784852458007485e+01
4 -1.6078177452605996e+01 -2.4156048365236188e+01 1.3140924677013103e+01
5 -4.4915734474022237e+01 -4.8095168640411721e+01 -2.3331149037574118e+01
6 4.7077916942842322e+01 -9.5906213020089819e+00 -3.2570331503075479e+01
7 -1.6228599672412457e+01 1.4485102617342356e+01 -3.5441153194985260e+00
8 -6.5097893981550499e+00 -2.5117582302614572e+01 8.2131369512415944e+01
9 -1.5527440970965969e+01 1.6147270375910502e+01 -4.0812004993325823e-01
10 1.0070812216240975e+01 4.1571532807578812e+01 -6.5968810328796266e+01
11 -2.0431584971707455e+01 -6.4817395192247522e+00 8.9879981618991565e+00
12 -1.0884695976714699e+01 -1.1067390190389055e+01 -9.1551242768940497e+00
13 2.8052913970098858e+00 7.1296301666595081e+00 1.3173039168680845e-02
14 1.5254877537873536e+01 -8.9700095533297279e+00 -6.5719846903613188e+00
15 1.2392009100170998e+01 -6.0827695435257247e+00 1.7929674392339585e+01
16 4.7158712437379569e-01 1.0631038523396514e+01 6.0960085687560088e+00
17 1.4458707962589645e+00 -1.9708579331587333e+00 1.0634586790394511e+00
18 1.4201882413835887e-01 1.4265339757773328e+00 -5.7663956896747930e+00
19 -1.6609130686729350e+00 -2.0735307593211112e+00 2.4755525101127116e+00
20 1.5188942445345761e+00 6.4699678354377854e-01 3.2908431795620818e+00
21 3.2242729509516455e+00 4.0079233768386207e+00 -1.2047892238651006e+01
22 -5.7215184687399852e+00 -3.8871624402883467e+00 4.2679223469272296e+00
23 2.4972455177883397e+00 -1.2076093655027398e-01 7.7799698917237752e+00
24 -1.1661978296905469e+00 4.5271404898674845e+00 -2.6925565853370190e+00
25 -9.2712094527152134e-01 -3.1291890525017116e+00 5.1208215565053816e-01
26 2.0933187749620683e+00 -1.3979514373657729e+00 2.1804744296864809e+00
27 -2.6804542538020482e-01 2.1830651328698081e+00 -7.3931790038945333e-01
28 -5.7927072943128266e-01 -1.3052929090347896e+00 2.8365455885795837e-02
29 8.4731615481148748e-01 -8.7777222383501852e-01 7.1095244450365747e-01
...
|
