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
87
88
89
|
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:59 2021
epsilon: 5e-14
skip_tests: single
prerequisites: ! |
pair colloid
pre_commands: ! |
variable units index lj
variable atom_style index atomic
post_commands: ! |
mass 1 9.0
mass 2 1.0
neighbor 1.0 bin
comm_style brick
comm_modify mode single
input_file: in.colloid
pair_style: colloid 12.5
pair_coeff: ! |
1 1 1.0 1.0 5.0 5.0 12.5
1 2 5.0 1.0 5.0 0.0 7.0
2 2 10.0 1.0 0.0 0.0 2.5
extract: ! ""
natoms: 27
init_vdwl: -0.250320882681727
init_coul: 0
init_stress: ! |2-
1.6687682615057471e+00 1.1747891073356403e+01 1.0083450567161805e+00 -5.5144333681331359e+00 3.4548099128807436e-01 2.8508471154795298e+00
init_forces: ! |2
1 4.2502214537152215e-02 6.8580119035896456e-03 -6.8677100496229701e-02
2 -2.4409971231138453e-04 -5.8282143696384295e-05 1.8044935805594862e-05
3 -1.5879676810899343e-02 -1.3312213962585376e-02 -1.1959790230130810e-02
4 5.4778343227770802e-04 -2.4424984321614867e-02 -3.6445490162239011e-02
5 7.4458982140296120e-04 5.3043116325023629e-05 1.1848540218007466e-04
6 2.2466945989092872e+00 -1.1355562227620619e+00 2.3685617789648648e+00
7 -2.9420817632825609e-03 -7.4830177547552694e-04 -1.2326317038179185e-03
8 1.0456973881919887e-01 -2.8794438516942737e-02 -1.0767233651978719e-02
9 -1.8842568296905022e-02 1.7092235687070117e-02 -1.4248069827099535e-02
10 1.8278642893333091e-04 4.1941592242561833e-04 9.8624961124789412e-05
11 2.5605560774882609e-02 -1.0270993584697993e-01 -1.1452001476172027e-01
12 -1.7190177814447427e+00 4.3689733469585290e+00 1.2971816478430653e+00
13 -1.4111675314136360e-01 4.2420896699357280e-02 -6.2611143561577903e-02
14 -4.1487669742220991e-02 -9.8022075695912841e-03 1.5709450788901494e-01
15 1.8296904307488300e+00 -4.3363458812930853e+00 -1.2757754576582720e+00
16 1.2006895887469950e-03 8.6089636114693700e-04 4.8031493704482794e-05
17 6.1663662317927603e-04 -2.9235023723413710e-04 3.5387343984160454e-03
18 -3.6474070486619430e-02 -2.2991550342271461e-02 1.6164948715920169e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.4513560799741325e-03 -1.0256280577842596e-03 -6.5496554886125568e-04
21 6.2575756583543186e-03 1.1941945764063822e-03 8.5597303165342044e-04
22 -8.0641944111498032e-04 1.1943078425573997e-04 -9.8433130461350886e-04
23 -2.2951590782728504e+00 1.1606385208734131e+00 -2.3600356755963983e+00
24 7.2701432066201874e-02 7.6224922982964613e-02 1.0727212071804378e-01
25 -1.1259499193288544e-01 1.6395143300644177e-02 -9.0439962448757879e-04
26 1.0304882476745540e-01 7.8050496446500431e-03 1.9255643852370385e-02
27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02
run_vdwl: 0.546631276624111
run_coul: 0
run_stress: ! |2-
5.6665057159424279e+00 1.4285058934754080e+01 5.9048859060593220e+00 -8.4818814420023418e+00 5.2881315002023017e+00 -1.1970976964673827e+00
run_forces: ! |2
1 4.0537507872915053e-02 1.0013640201526583e-02 -7.4355259432510867e-02
2 -2.4485071669905174e-04 -5.6491959787860711e-05 1.5762341909211182e-05
3 -1.6525210356374609e-02 -1.0700896145717292e-02 -1.2466738605043475e-02
4 5.0895222294109008e-04 -3.7419904027191128e-02 -5.2521332284172585e-02
5 8.5578946640614008e-04 8.0514060368271155e-05 1.6089100898761868e-04
6 1.0911859985057569e+01 -7.9829483219779931e+00 1.1645117315742233e+01
7 -4.1062783933935344e-03 -1.1807936887044740e-03 -1.9906886909716232e-03
8 1.5636388167915602e-01 -2.6781130173509270e-02 -6.1357481353796735e-03
9 -1.5567285888326367e-02 1.4722366247268760e-02 -1.1953767152526074e-02
10 1.8805531793129058e-04 3.7820400166769451e-04 1.4614304834967826e-04
11 -1.4864493912733895e-03 -1.0424975640019393e-01 -1.0816074777358398e-01
12 -1.4904584977612405e+00 4.2295428937341466e+00 1.1884379359045367e+00
13 -1.1886876552110640e-01 2.9541662205201557e-02 -4.8308607756837901e-02
14 -4.1308859452544304e-02 -1.3119548152383659e-02 1.5120405320455541e-01
15 1.5979084315924961e+00 -4.1789376696435214e+00 -1.1491971372792293e+00
16 9.0310163053403483e-04 6.6079222833706974e-04 3.6708366832548456e-05
17 1.8715075729367309e-03 2.1147818438203045e-04 4.1547470949003821e-03
18 -3.0456290625962976e-02 -1.9427008524387373e-02 1.3856334852879893e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.8134551323710407e-03 -9.2563232531751437e-04 -2.5011200860506922e-04
21 6.5798593112743053e-03 1.0885497409975236e-03 5.0300594748037915e-04
22 -7.0187004021510127e-04 1.0724877221923711e-04 -8.7584649012749057e-04
23 -1.0963098689741106e+01 8.0069723546503830e+00 -1.1637002224325435e+01
24 4.2791276882802251e-02 7.5413656281613797e-02 9.2510054641217462e-02
25 -1.6396876440827662e-01 1.5180752630598059e-02 -5.8364823335845528e-03
26 1.2677571346204658e-01 9.1980780160170368e-03 2.1458873742780715e-02
27 -3.3538794640120287e-02 -1.7365037936021697e-02 -8.5471336286569340e-03
...
|
