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
|
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:54 2021
epsilon: 5e-14
prerequisites: ! |
atom full
fix momentum
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute momentum 4 linear 1 1 1 angular rescale
input_file: in.fourmol
natoms: 29
run_pos: ! |2
1 -2.7092515033692477e-01 2.4909547171567490e+00 -1.6650992918211599e-01
2 3.0954549988676433e-01 2.9611416290394881e+00 -8.5411950217716393e-01
3 -7.0431792995848175e-01 1.2303187570596474e+00 -6.2754011103355645e-01
4 -1.5821522818499767e+00 1.4835219381658982e+00 -1.2536248061435553e+00
5 -9.0753313494283860e-01 9.2610421400699017e-01 3.9972148655336559e-01
6 2.4810270293053555e-01 2.8310251552593213e-01 -1.2313122853456071e+00
7 3.4128930295285081e-01 -2.2476292538227062e-02 -2.5291651920281844e+00
8 1.1741971987803124e+00 -4.8867181447314112e-01 -6.3781284375079017e-01
9 1.3798402136907204e+00 -2.5291599400215098e-01 2.8360404837916814e-01
10 2.0510248340781456e+00 -1.4603119912874782e+00 -9.8334408772854798e-01
11 1.7878340499906251e+00 -1.9919672711077894e+00 -1.8892624915574769e+00
12 3.0061739654045461e+00 -4.8983606213249270e-01 -1.6231114207152253e+00
13 4.0514549483020454e+00 -8.9161510285045298e-01 -1.6399533074575032e+00
14 2.6065958826476647e+00 -4.1746861259418605e-01 -2.6633228782182292e+00
15 2.9692844634545099e+00 5.5445862375426869e-01 -1.2339555368349708e+00
16 2.6747143873239354e+00 -2.4124125103945868e+00 -2.3678910780687939e-02
17 2.2152990283697127e+00 -2.0900254002918404e+00 1.1961127110799876e+00
18 2.1369701704387509e+00 3.0158507413735784e+00 -3.5179348337521246e+00
19 1.5355837136110213e+00 2.6255292355378788e+00 -4.2353987779926685e+00
20 2.7727573005692370e+00 3.6923910449614499e+00 -3.9330842459148463e+00
21 4.9040128073223732e+00 -4.0752348173024746e+00 -3.6210314709907143e+00
22 4.3582355554441348e+00 -4.2126119427289934e+00 -4.4612844196315846e+00
23 5.7439382849310530e+00 -3.5821957939278879e+00 -3.8766361295938432e+00
24 2.0689243582345447e+00 3.1513346907260744e+00 3.1550389754879204e+00
25 1.3045351331408428e+00 3.2665125705799474e+00 2.5111855257430324e+00
26 2.5809237402709839e+00 4.0117602605482086e+00 3.2212060529094253e+00
27 -1.9611343130335042e+00 -4.3563411931330958e+00 2.1098293115499511e+00
28 -2.7473562684512465e+00 -4.0200819932376648e+00 1.5830052163432808e+00
29 -1.3126000191361060e+00 -3.5962518039478280e+00 2.2746342468735210e+00
run_vel: ! |2
1 7.7005442506551877e-03 1.6254943208678482e-02 5.2391698406439582e-03
2 4.9551716496531390e-03 5.0854323247987695e-03 -8.9320618875762662e-04
3 -8.5622241438673939e-03 -1.3158926269051859e-02 -3.8634909838605675e-03
4 -4.1063467058791185e-03 -6.7914727352814137e-03 -8.7233097556554398e-04
5 -1.1357391107616042e-02 -1.0307731333056340e-02 -2.6620008997986443e-03
6 -3.9891343495354357e-02 4.6788381459479139e-02 3.7259878616184190e-02
7 7.6440155294794422e-04 -9.9578168202591223e-03 -5.1503981227747637e-02
8 7.7481602383358290e-03 -3.3909462811272393e-03 3.4578349442072526e-02
9 1.3519497393498418e-03 3.5673054551750251e-03 1.5111979253235670e-02
10 2.9149953529739807e-02 -2.9154244515251084e-02 -1.5125050483704399e-02
11 -4.7527059304964623e-03 -3.5292468331570128e-03 -2.5486863981522955e-03
12 2.1428332421376153e-03 -5.0254211758299884e-05 -2.9856095438332143e-03
13 2.6677223913325137e-03 6.2221432827748654e-03 -7.4731632349203420e-04
14 3.4241029250251733e-03 -5.3700577020918414e-03 -3.8703343879204050e-03
15 -2.0991482435032353e-03 -5.6230508996015878e-03 6.5404618732815469e-03
16 1.8692958611369770e-02 -1.3262292808347639e-02 -4.5881360301899522e-02
17 -1.2955019770133578e-02 9.5253088675540769e-03 3.7093990195146913e-02
18 -8.0065786143888450e-04 -8.6270469849956098e-04 -1.4483041677008143e-03
19 1.2452390909960223e-03 -2.5061097108460230e-03 7.2998630856396024e-03
20 3.5930060275390276e-03 3.6938860325705287e-03 3.2322732637322096e-03
21 -1.4689220309278663e-03 -2.7352131892528189e-04 7.0581623729667694e-04
22 -7.0694199253179147e-03 -4.2577148934110857e-03 2.8079117556050300e-04
23 6.0446963126470979e-03 -1.4000131627188064e-03 2.5819754838770485e-03
24 3.1926365427529342e-04 -9.9445665072252177e-04 1.4999998574684873e-04
25 1.3789751822613832e-04 -4.4335895024089156e-03 -8.1808136833231562e-04
26 2.0485904030163515e-03 2.7813358630790546e-03 4.3245727163037546e-03
27 4.5604121009814566e-04 -1.0305522934457038e-03 2.1188057606121659e-04
28 -6.2544520858826367e-03 1.4127711184825813e-03 -1.8429821888491355e-03
29 6.4110631499494420e-04 3.1273432734981381e-03 3.7253671097253116e-03
...
|
