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
|
---
lammps_version: 27 Jun 2024
date_generated: Tue Aug 6 02:04:43 2024
epsilon: 2e-13
skip_tests:
prerequisites: ! |
atom full
fix efield
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute efield 0.0 -0.1 0.1
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
0.0000000000000000e+00 3.1221533030312409e-01 -2.8129669718847106e-01 0.0000000000000000e+00 0.0000000000000000e+00 2.8129669718847106e-01
global_scalar: -0.030918633114652927
global_vector: ! |-
3 0 0 0
run_pos: ! |2
1 -2.7045797446143222e-01 2.4912780824342802e+00 -1.6702148063946790e-01
2 3.1004707684044314e-01 2.9610914097014920e+00 -8.5452223796947857e-01
3 -7.0398484421621654e-01 1.2305550653443955e+00 -6.2777724227837073e-01
4 -1.5818164098199170e+00 1.4836974500211317e+00 -1.2538283730077453e+00
5 -9.0719712315200163e-01 9.2647873125900360e-01 3.9958448834208099e-01
6 2.4830742687969690e-01 2.8305198679565441e-01 -1.2313591589315209e+00
7 3.4143491049380226e-01 -2.2582293531425542e-02 -2.5292818547848865e+00
8 1.1743661795764639e+00 -4.8857450097191185e-01 -6.3789242029446702e-01
9 1.3800498496144755e+00 -2.5289843545236201e-01 2.8368125556402707e-01
10 2.0510752375373285e+00 -1.4604162356321775e+00 -9.8322531981896188e-01
11 1.7878031719933214e+00 -1.9922296675363795e+00 -1.8890171495010866e+00
12 3.0063007792511223e+00 -4.9009151024452913e-01 -1.6232320206418513e+00
13 4.0515398657564985e+00 -8.9206282760570232e-01 -1.6399577186750036e+00
14 2.6066960676892901e+00 -4.1793489312186022e-01 -2.6633588373115313e+00
15 2.9695286672861796e+00 5.5418409834628024e-01 -1.2341593925963330e+00
16 2.6747058904109253e+00 -2.4124963123525687e+00 -2.3362361147189377e-02
17 2.2153553155630221e+00 -2.0897346921363296e+00 1.1962597568420426e+00
18 2.1369701704188535e+00 3.0158507413726054e+00 -3.5179348337219212e+00
19 1.5355837136090473e+00 2.6255292355378357e+00 -4.2353987779877000e+00
20 2.7727573005678567e+00 3.6923910449609534e+00 -3.9330842459131810e+00
21 4.9040128073216342e+00 -4.0752348172971891e+00 -3.6210314709904843e+00
22 4.3582355554441161e+00 -4.2126119427287554e+00 -4.4612844196314949e+00
23 5.7439382849308362e+00 -3.5821957939275375e+00 -3.8766361295936651e+00
24 2.0689243582444918e+00 3.1513346907290649e+00 3.1550389754839441e+00
25 1.3045351331523283e+00 3.2665125705872851e+00 2.5111855257471789e+00
26 2.5809237402712917e+00 4.0117602605484732e+00 3.2212060529090816e+00
27 -1.9611343130375611e+00 -4.3563411931371983e+00 2.1098293115527120e+00
28 -2.7473562684513779e+00 -4.0200819932379650e+00 1.5830052163433976e+00
29 -1.3126000191359843e+00 -3.5962518039484861e+00 2.2746342468738585e+00
run_vel: ! |2
1 8.1658312222614663e-03 1.6575957150422167e-02 4.7291974403202422e-03
2 5.4638876708023821e-03 5.0404029111476524e-03 -1.3039774181753297e-03
3 -8.2285460105815285e-03 -1.2921801247052927e-02 -4.0992611431015730e-03
4 -3.7708744841912487e-03 -6.6156123307326850e-03 -1.0763844399678134e-03
5 -1.1020911952034355e-02 -9.9319392840069645e-03 -2.7996700321696287e-03
6 -3.9693502572798259e-02 4.6742328405570736e-02 3.7202597389078947e-02
7 9.0976114937484228e-04 -1.0062942346953162e-02 -5.1616508395410758e-02
8 7.9254327404120941e-03 -3.2975389442540604e-03 3.4504402492869859e-02
9 1.5591017009909053e-03 3.5830453659612426e-03 1.5180501660659096e-02
10 2.9199490526855283e-02 -2.9258641689434338e-02 -1.5005297297757594e-02
11 -4.7836605087433395e-03 -3.7914729059920194e-03 -2.3035595838662840e-03
12 2.2697954637435872e-03 -3.0717924023358680e-04 -3.1050775042142913e-03
13 2.7523035532740596e-03 5.7750272572237955e-03 -7.5235664623990917e-04
14 3.5240740939544192e-03 -5.8353371764581765e-03 -3.9081837862824575e-03
15 -1.8549049501666087e-03 -5.8961708769767604e-03 6.3361117899020467e-03
16 1.8685917131732017e-02 -1.3347834929626302e-02 -4.5570644533488594e-02
17 -1.2900152726318757e-02 9.8178161596953993e-03 3.7244993882472807e-02
18 -8.0065793345388101e-04 -8.6270471230818330e-04 -1.4483040707563431e-03
19 1.2452390842995818e-03 -2.5061097113172792e-03 7.2998631014686071e-03
20 3.5930060230102141e-03 3.6938860309017889e-03 3.2322732690523034e-03
21 -1.4689220346471620e-03 -2.7352130047668405e-04 7.0581623957410638e-04
22 -7.0694199254063787e-03 -4.2577148925930248e-03 2.8079117595076618e-04
23 6.0446963119010697e-03 -1.4000131615444645e-03 2.5819754845290278e-03
24 3.1926368357822991e-04 -9.9445664356196447e-04 1.4999997179198287e-04
25 1.3789755154241959e-04 -4.4335894822910855e-03 -8.1808135929846654e-04
26 2.0485904038928895e-03 2.7813358638196051e-03 4.3245727151208667e-03
27 4.5604119916965442e-04 -1.0305523051824363e-03 2.1188058452236553e-04
28 -6.2544520862769983e-03 1.4127711175481021e-03 -1.8429821884839938e-03
29 6.4110631531126225e-04 3.1273432715248112e-03 3.7253671107199729e-03
...
|
