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
|
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:58 2021
epsilon: 1e-11
prerequisites: ! |
atom full
fix spring/chunk
pre_commands: ! ""
post_commands: ! |
compute mol all chunk/atom molecule
compute com all com/chunk mol
fix move all nve
fix test solute spring/chunk 10.0 mol com
input_file: in.fourmol
natoms: 29
global_scalar: 0.00150643062337391
run_pos: ! |2
1 -2.7039466507239462e-01 2.4911394617880092e+00 -1.6690737231056296e-01
2 3.1010122768328879e-01 2.9611589338277575e+00 -8.5461248366340781e-01
3 -7.0392460911452404e-01 1.2304744899143512e+00 -6.2772412657984222e-01
4 -1.5817550043018951e+00 1.4836642574190744e+00 -1.2538199315725116e+00
5 -9.0713670028527926e-01 9.2644450405390477e-01 3.9959325076039037e-01
6 2.4836774058316266e-01 2.8306202887482079e-01 -1.2313790211702345e+00
7 3.4149618856823633e-01 -2.2723103032076725e-02 -2.5291782002728289e+00
8 1.1743069518257749e+00 -4.8858533080502903e-01 -6.3786027586713800e-01
9 1.3799953447164823e+00 -2.5269321030545128e-01 2.8350792470878511e-01
10 2.0510195983770423e+00 -1.4603526091581769e+00 -9.8326956153692791e-01
11 1.7877461018297200e+00 -1.9921323697343518e+00 -1.8890923030745981e+00
12 3.0062436175009810e+00 -4.9007955039546353e-01 -1.6232218687538209e+00
13 4.0514832085934431e+00 -8.9196616161398612e-01 -1.6400326104660659e+00
14 2.6066392471730087e+00 -4.1783858526565049e-01 -2.6634324182974152e+00
15 2.9694716311437053e+00 5.5428008601350487e-01 -1.2342342595622477e+00
16 2.6746458832799949e+00 -2.4123579520309462e+00 -2.3467804719930124e-02
17 2.2153006912112221e+00 -2.0897445643946391e+00 1.1962830221078402e+00
18 2.1368790264089581e+00 3.0159754143740933e+00 -3.5181977155490975e+00
19 1.5354925695842756e+00 2.6256539085382049e+00 -4.2356616598027150e+00
20 2.7726661565415887e+00 3.6925157179587416e+00 -3.9333471277222354e+00
21 4.9042004233221554e+00 -4.0750508982058031e+00 -3.6211861688914588e+00
22 4.3584231714404913e+00 -4.2124280236247813e+00 -4.4614391175232928e+00
23 5.7441259009277346e+00 -3.5820118748237770e+00 -3.8767908274855909e+00
24 2.0687885826955674e+00 3.1515550738671596e+00 3.1548778739329566e+00
25 1.3043993576001649e+00 3.2667329537232512e+00 2.5110244241852970e+00
26 2.5807879647318708e+00 4.0119806436999808e+00 3.2210449513704411e+00
27 -1.9608878136387959e+00 -4.3563688177752127e+00 2.1096520197822728e+00
28 -2.7471097690679747e+00 -4.0201096178908076e+00 1.5828279245795154e+00
29 -1.3123535197516709e+00 -3.5962794285999453e+00 2.2744569551087350e+00
run_vel: ! |2
1 8.2391792369945933e-03 1.6438210431911154e-02 4.8466396546764587e-03
2 5.5187515357448674e-03 5.1009727439991059e-03 -1.3808762794824481e-03
3 -8.1613173851465323e-03 -1.3004672634959349e-02 -4.0419997879360811e-03
4 -3.7013110268827847e-03 -6.6504700541051122e-03 -1.0620290427688062e-03
5 -1.0953343579757566e-02 -9.9688939579476062e-03 -2.7846596077833233e-03
6 -3.9627794721568313e-02 4.6754811634285347e-02 3.7192208638621563e-02
7 9.7890622933070946e-04 -1.0206782168930003e-02 -5.1512311389882055e-02
8 7.8618361417075872e-03 -3.3078882607816035e-03 3.4531446917267020e-02
9 1.5032844351316340e-03 3.7927192074966782e-03 1.5010708889964666e-02
10 2.9140729691997370e-02 -2.9194095046793215e-02 -1.5055379032590480e-02
11 -4.8448308259422456e-03 -3.6920754803050761e-03 -2.3835363308950717e-03
12 2.2084299651528591e-03 -2.9168788114909461e-04 -3.1012020517987566e-03
13 2.6919570760867966e-03 5.8731594041239827e-03 -8.3179740851102243e-04
14 3.4634010415991300e-03 -5.7379466155056446e-03 -3.9849657546930711e-03
15 -1.9160117674839657e-03 -5.7994201845185164e-03 6.2567260808431089e-03
16 1.8620286902083137e-02 -1.3206416893569880e-02 -4.5675777789058840e-02
17 -1.2957486948358956e-02 9.8088191535149472e-03 3.7259412994009797e-02
18 -8.9827950617384479e-04 -7.2910542260446072e-04 -1.7299645349958708e-03
19 1.1476174779710114e-03 -2.3725104247018605e-03 7.0182026640168219e-03
20 3.4953844133924460e-03 3.8274853118860966e-03 2.9506128446975901e-03
21 -1.2679016851845891e-03 -7.6471662408770285e-05 5.4006461308053961e-04
22 -6.8683995853632326e-03 -4.0606652263220234e-03 1.1503957004042160e-04
23 6.2457166531648019e-03 -1.2029634957433776e-03 2.4162238784361063e-03
24 1.7379490178209351e-04 -7.5832030593805727e-04 -2.2597269496337065e-05
25 -7.5712376373615023e-06 -4.1974531497480216e-03 -9.9067862512451253e-04
26 1.9031216426784782e-03 3.0174722303355707e-03 4.1519755012089576e-03
27 7.2014620941966766e-04 -1.0601592030480137e-03 2.1924430684779573e-05
28 -5.9903471097165874e-03 1.3831641870693594e-03 -2.0329383278098810e-03
29 9.0521129402142120e-04 3.0977363443754624e-03 3.5354109686444916e-03
...
|
