move some styles around
This commit is contained in:
Axel Kohlmeyer
413
examples/PACKAGES/gle/data.h2o-quantum
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413
examples/PACKAGES/gle/data.h2o-quantum
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LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.4 on Tue Aug 05 00:34:49 EDT 2014
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192 atoms
|
||||
128 bonds
|
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64 angles
|
||||
0 dihedrals
|
||||
0 impropers
|
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2 atom types
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||||
1 bond types
|
||||
1 angle types
|
||||
0 dihedral types
|
||||
0 improper types
|
||||
-0.025952 12.398448 xlo xhi
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||||
-0.072222 12.352178 ylo yhi
|
||||
0.103767 12.528167 zlo zhi
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||||
|
||||
Masses
|
||||
|
||||
1 15.999400 # O
|
||||
2 1.008000 # H
|
||||
|
||||
Atoms # full
|
||||
|
||||
1 1 1 -1.112800 11.904200 11.004000 2.647150 # O
|
||||
2 1 2 0.556400 11.274600 10.441300 3.165040 # H
|
||||
3 1 2 0.556400 12.657229 10.697500 2.992120 # H
|
||||
4 2 1 -1.112800 11.419600 1.182280 9.137010 # O
|
||||
5 2 2 0.556400 11.398800 1.594150 8.310830 # H
|
||||
6 2 2 0.556400 10.506300 0.898235 9.233160 # H
|
||||
7 3 1 -1.112800 4.826680 1.783510 11.516400 # O
|
||||
8 3 2 0.556400 4.546870 1.811150 10.564300 # H
|
||||
9 3 2 0.556400 4.055660 1.238270 11.973500 # H
|
||||
10 4 1 -1.112800 12.288000 1.904120 1.044200 # O
|
||||
11 4 2 0.556400 11.828600 1.153600 0.839629 # H
|
||||
12 4 2 0.556400 12.277700 2.333890 0.302505 # H
|
||||
13 5 1 -1.112800 11.857500 1.676770 6.187920 # O
|
||||
14 5 2 0.556400 11.648400 2.074730 5.284650 # H
|
||||
15 5 2 0.556400 11.876700 0.812108 5.948150 # H
|
||||
16 6 1 -1.112800 2.097890 5.057070 3.011100 # O
|
||||
17 6 2 0.556400 2.136570 4.204340 2.822200 # H
|
||||
18 6 2 0.556400 1.248920 5.503130 3.095170 # H
|
||||
19 7 1 -1.112800 8.969570 9.662130 12.397100 # O
|
||||
20 7 2 0.556400 9.686170 10.151600 12.437590 # H
|
||||
21 7 2 0.556400 9.532380 8.853020 12.470100 # H
|
||||
22 8 1 -1.112800 7.003800 0.166948 11.866400 # O
|
||||
23 8 2 0.556400 7.602080 -0.008490 11.078100 # H
|
||||
24 8 2 0.556400 6.314920 0.854812 11.845400 # H
|
||||
25 9 1 -1.112800 7.279490 7.009030 4.039650 # O
|
||||
26 9 2 0.556400 6.480970 6.584280 4.507850 # H
|
||||
27 9 2 0.556400 7.966830 6.725300 4.670490 # H
|
||||
28 10 1 -1.112800 4.968300 6.252330 2.294100 # O
|
||||
29 10 2 0.556400 4.323490 6.517690 2.931870 # H
|
||||
30 10 2 0.556400 5.091090 6.970190 1.641050 # H
|
||||
31 11 1 -1.112800 9.233370 1.170670 1.198800 # O
|
||||
32 11 2 0.556400 8.772080 2.002300 1.423460 # H
|
||||
33 11 2 0.556400 8.648900 0.665205 0.687128 # H
|
||||
34 12 1 -1.112800 10.128900 4.638490 3.506180 # O
|
||||
35 12 2 0.556400 9.350580 4.298580 3.037750 # H
|
||||
36 12 2 0.556400 9.946100 4.618830 4.531850 # H
|
||||
37 13 1 -1.112800 2.868470 0.334175 0.677477 # O
|
||||
38 13 2 0.556400 2.403840 0.200999 -0.138964 # H
|
||||
39 13 2 0.556400 2.069790 0.770509 1.118620 # H
|
||||
40 14 1 -1.112800 0.990607 8.880780 7.919540 # O
|
||||
41 14 2 0.556400 1.468800 8.257450 8.474370 # H
|
||||
42 14 2 0.556400 1.548730 9.628320 7.837180 # H
|
||||
43 15 1 -1.112800 6.037680 11.965300 1.967580 # O
|
||||
44 15 2 0.556400 6.711200 11.358900 2.192700 # H
|
||||
45 15 2 0.556400 6.440020 12.350600 1.125540 # H
|
||||
46 16 1 -1.112800 10.081700 7.285330 11.995600 # O
|
||||
47 16 2 0.556400 9.502260 6.951850 12.805980 # H
|
||||
48 16 2 0.556400 9.656250 6.986780 11.119000 # H
|
||||
49 17 1 -1.112800 8.035030 3.368010 1.956490 # O
|
||||
50 17 2 0.556400 7.178750 3.084810 2.288990 # H
|
||||
51 17 2 0.556400 7.710830 4.079910 1.281810 # H
|
||||
52 18 1 -1.112800 6.425050 9.669080 5.164110 # O
|
||||
53 18 2 0.556400 5.437580 9.502120 5.160280 # H
|
||||
54 18 2 0.556400 6.816230 9.186900 4.533480 # H
|
||||
55 19 1 -1.112800 5.379420 6.514400 8.405390 # O
|
||||
56 19 2 0.556400 5.755950 6.334530 9.297210 # H
|
||||
57 19 2 0.556400 5.440740 7.514240 8.532830 # H
|
||||
58 20 1 -1.112800 2.046140 1.943010 5.846200 # O
|
||||
59 20 2 0.556400 1.143970 1.913690 6.058140 # H
|
||||
60 20 2 0.556400 2.248230 1.154690 5.418870 # H
|
||||
61 21 1 -1.112800 5.107140 1.201150 4.136430 # O
|
||||
62 21 2 0.556400 5.044840 2.013910 3.551730 # H
|
||||
63 21 2 0.556400 5.377520 0.578867 3.455080 # H
|
||||
64 22 1 -1.112800 4.596620 8.523380 10.800400 # O
|
||||
65 22 2 0.556400 5.239180 8.321920 11.448900 # H
|
||||
66 22 2 0.556400 3.811110 8.904250 11.215900 # H
|
||||
67 23 1 -1.112800 11.753800 2.360940 3.561900 # O
|
||||
68 23 2 0.556400 11.219800 3.198640 3.682850 # H
|
||||
69 23 2 0.556400 11.740900 2.309440 2.589890 # H
|
||||
70 24 1 -1.112800 10.148400 9.230600 4.794850 # O
|
||||
71 24 2 0.556400 10.724900 8.587640 4.193460 # H
|
||||
72 24 2 0.556400 9.774880 8.755770 5.473800 # H
|
||||
73 25 1 -1.112800 3.678800 8.862530 5.475880 # O
|
||||
74 25 2 0.556400 3.654050 7.908400 5.269890 # H
|
||||
75 25 2 0.556400 3.784180 9.231390 6.370230 # H
|
||||
76 26 1 -1.112800 2.424500 5.061670 0.010513 # O
|
||||
77 26 2 0.556400 2.259390 5.063060 1.073770 # H
|
||||
78 26 2 0.556400 1.699730 5.358760 -0.532400 # H
|
||||
79 27 1 -1.112800 2.031790 9.273860 3.335100 # O
|
||||
80 27 2 0.556400 2.576050 9.625000 2.421210 # H
|
||||
81 27 2 0.556400 2.552020 9.204230 4.251920 # H
|
||||
82 28 1 -1.112800 0.671121 5.562010 10.459300 # O
|
||||
83 28 2 0.556400 0.240613 4.699610 10.429400 # H
|
||||
84 28 2 0.556400 1.201350 5.761520 9.675160 # H
|
||||
85 29 1 -1.112800 2.186950 2.475840 2.653370 # O
|
||||
86 29 2 0.556400 2.318520 2.024870 3.544650 # H
|
||||
87 29 2 0.556400 1.317700 2.072840 2.368920 # H
|
||||
88 30 1 -1.112800 2.189580 6.283080 8.069060 # O
|
||||
89 30 2 0.556400 1.900250 6.315140 7.216860 # H
|
||||
90 30 2 0.556400 3.129850 6.506460 8.013540 # H
|
||||
91 31 1 -1.112800 8.673330 10.156400 9.670670 # O
|
||||
92 31 2 0.556400 8.580570 10.190500 10.546700 # H
|
||||
93 31 2 0.556400 9.689670 10.206300 9.469020 # H
|
||||
94 32 1 -1.112800 3.925400 3.636840 7.691570 # O
|
||||
95 32 2 0.556400 4.254210 4.458460 7.545880 # H
|
||||
96 32 2 0.556400 2.917900 3.558790 7.218470 # H
|
||||
97 33 1 -1.112800 2.091950 11.573700 5.309100 # O
|
||||
98 33 2 0.556400 2.360650 10.852800 4.677420 # H
|
||||
99 33 2 0.556400 1.246180 11.339800 5.622280 # H
|
||||
100 34 1 -1.112800 9.475430 0.348874 4.098120 # O
|
||||
101 34 2 0.556400 8.884690 -0.244864 3.347450 # H
|
||||
102 34 2 0.556400 10.054100 0.774503 3.600670 # H
|
||||
103 35 1 -1.112800 0.010520 6.679330 6.084480 # O
|
||||
104 35 2 0.556400 0.046652 7.214860 6.876490 # H
|
||||
105 35 2 0.556400 0.310100 7.241510 5.330880 # H
|
||||
106 36 1 -1.112800 6.153230 4.948680 5.715680 # O
|
||||
107 36 2 0.556400 6.347170 5.425750 6.507980 # H
|
||||
108 36 2 0.556400 6.681400 4.134080 5.619610 # H
|
||||
109 37 1 -1.112800 3.898970 10.122100 1.533400 # O
|
||||
110 37 2 0.556400 4.479990 10.910500 1.499800 # H
|
||||
111 37 2 0.556400 3.858400 10.101700 0.579605 # H
|
||||
112 38 1 -1.112800 11.506200 3.204840 10.861000 # O
|
||||
113 38 2 0.556400 10.597600 3.222960 11.028100 # H
|
||||
114 38 2 0.556400 11.546500 2.434670 10.319100 # H
|
||||
115 39 1 -1.112800 10.677900 4.338840 6.172880 # O
|
||||
116 39 2 0.556400 11.342100 4.987790 6.277110 # H
|
||||
117 39 2 0.556400 11.105000 3.454520 6.329560 # H
|
||||
118 40 1 -1.112800 11.269000 10.402200 8.967430 # O
|
||||
119 40 2 0.556400 11.945700 9.669490 8.817430 # H
|
||||
120 40 2 0.556400 11.392200 10.972400 9.673550 # H
|
||||
121 41 1 -1.112800 9.015520 6.819390 9.590060 # O
|
||||
122 41 2 0.556400 8.480310 7.447960 9.075890 # H
|
||||
123 41 2 0.556400 8.772660 5.864390 9.537090 # H
|
||||
124 42 1 -1.112800 9.156080 7.043630 6.079910 # O
|
||||
125 42 2 0.556400 9.786990 6.368220 6.462160 # H
|
||||
126 42 2 0.556400 8.637950 7.287850 6.807400 # H
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||||
127 43 1 -1.112800 8.023320 10.118300 2.593470 # O
|
||||
128 43 2 0.556400 8.835280 9.772450 3.075270 # H
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||||
129 43 2 0.556400 8.319480 10.174900 1.654080 # H
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||||
130 44 1 -1.112800 11.458700 11.363500 6.215150 # O
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||||
131 44 2 0.556400 10.817600 10.742100 5.830830 # H
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||||
132 44 2 0.556400 11.362800 11.032500 7.071230 # H
|
||||
133 45 1 -1.112800 7.501170 8.687200 7.619310 # O
|
||||
134 45 2 0.556400 6.987900 9.210670 6.875940 # H
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||||
135 45 2 0.556400 7.775980 9.294880 8.278630 # H
|
||||
136 46 1 -1.112800 12.163200 7.636940 3.306910 # O
|
||||
137 46 2 0.556400 11.905500 7.001590 2.634400 # H
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||||
138 46 2 0.556400 13.143695 7.878660 3.172600 # H
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||||
139 47 1 -1.112800 3.855820 9.856260 8.038060 # O
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||||
140 47 2 0.556400 4.106300 10.648500 7.785770 # H
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||||
141 47 2 0.556400 4.004960 10.015200 9.060490 # H
|
||||
142 48 1 -1.112800 11.959100 11.106700 12.207400 # O
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||||
143 48 2 0.556400 11.627900 11.064000 13.164333 # H
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||||
144 48 2 0.556400 12.908351 10.710100 12.287100 # H
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||||
145 49 1 -1.112800 5.215880 4.825910 11.379400 # O
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||||
146 49 2 0.556400 5.091530 3.935540 11.648000 # H
|
||||
147 49 2 0.556400 4.395040 5.172330 11.674300 # H
|
||||
148 50 1 -1.112800 3.447470 6.263900 5.322950 # O
|
||||
149 50 2 0.556400 2.953140 6.002480 4.629230 # H
|
||||
150 50 2 0.556400 4.256030 5.710520 5.184060 # H
|
||||
151 51 1 -1.112800 9.252860 6.955710 2.103340 # O
|
||||
152 51 2 0.556400 9.635100 6.201610 2.627900 # H
|
||||
153 51 2 0.556400 8.511360 7.033430 2.773840 # H
|
||||
154 52 1 -1.112800 7.010900 2.690190 8.051850 # O
|
||||
155 52 2 0.556400 7.205340 2.906420 7.186290 # H
|
||||
156 52 2 0.556400 5.978790 2.609760 8.151220 # H
|
||||
157 53 1 -1.112800 7.593650 5.241530 12.303700 # O
|
||||
158 53 2 0.556400 7.778320 6.013730 11.866800 # H
|
||||
159 53 2 0.556400 6.619420 5.032550 12.146000 # H
|
||||
160 54 1 -1.112800 8.311930 4.384830 9.775160 # O
|
||||
161 54 2 0.556400 8.029970 3.742280 9.209050 # H
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||||
162 54 2 0.556400 7.710280 4.412850 10.689200 # H
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||||
163 55 1 -1.112800 0.216025 8.259980 11.000200 # O
|
||||
164 55 2 0.556400 -0.771200 8.207870 11.179900 # H
|
||||
165 55 2 0.556400 0.405663 7.364710 10.808500 # H
|
||||
166 56 1 -1.112800 5.092650 3.345230 2.380140 # O
|
||||
167 56 2 0.556400 4.289880 3.402320 2.037290 # H
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||||
168 56 2 0.556400 5.195870 4.270950 2.448160 # H
|
||||
169 57 1 -1.112800 8.415280 0.433228 9.468590 # O
|
||||
170 57 2 0.556400 8.232370 -0.590000 9.181410 # H
|
||||
171 57 2 0.556400 7.890330 0.865852 8.788890 # H
|
||||
172 58 1 -1.112800 1.521980 12.261800 10.252200 # O
|
||||
173 58 2 0.556400 2.313870 12.717497 9.819640 # H
|
||||
174 58 2 0.556400 0.740191 12.869956 10.193400 # H
|
||||
175 59 1 -1.112800 5.046090 0.042758 7.210720 # O
|
||||
176 59 2 0.556400 4.465450 0.143690 6.438300 # H
|
||||
177 59 2 0.556400 6.007220 0.148100 6.995730 # H
|
||||
178 60 1 -1.112800 8.116110 11.951600 6.522740 # O
|
||||
179 60 2 0.556400 8.877920 11.978800 5.875040 # H
|
||||
180 60 2 0.556400 7.461260 11.374300 6.175280 # H
|
||||
181 61 1 -1.112800 7.559250 2.393910 5.322680 # O
|
||||
182 61 2 0.556400 8.225370 1.772280 4.928820 # H
|
||||
183 61 2 0.556400 6.701890 2.109310 4.957270 # H
|
||||
184 62 1 -1.112800 2.306480 9.941070 11.436600 # O
|
||||
185 62 2 0.556400 1.774970 9.157100 11.271100 # H
|
||||
186 62 2 0.556400 1.870360 10.613100 10.942200 # H
|
||||
187 63 1 -1.112800 3.674940 1.236140 9.165420 # O
|
||||
188 63 2 0.556400 4.256920 0.800629 8.426150 # H
|
||||
189 63 2 0.556400 3.551770 2.121820 8.663390 # H
|
||||
190 64 1 -1.112800 6.313260 8.030800 0.560737 # O
|
||||
191 64 2 0.556400 7.065380 7.786980 0.801491 # H
|
||||
192 64 2 0.556400 6.039630 8.846740 1.106740 # H
|
||||
|
||||
Bonds
|
||||
|
||||
1 1 1 2
|
||||
2 1 1 3
|
||||
3 1 4 5
|
||||
4 1 4 6
|
||||
5 1 7 8
|
||||
6 1 7 9
|
||||
7 1 10 11
|
||||
8 1 10 12
|
||||
9 1 13 14
|
||||
10 1 13 15
|
||||
11 1 16 17
|
||||
12 1 16 18
|
||||
13 1 19 20
|
||||
14 1 19 21
|
||||
15 1 22 23
|
||||
16 1 22 24
|
||||
17 1 25 26
|
||||
18 1 25 27
|
||||
19 1 28 29
|
||||
20 1 28 30
|
||||
21 1 31 32
|
||||
22 1 31 33
|
||||
23 1 34 35
|
||||
24 1 34 36
|
||||
25 1 37 38
|
||||
26 1 37 39
|
||||
27 1 40 41
|
||||
28 1 40 42
|
||||
29 1 43 44
|
||||
30 1 43 45
|
||||
31 1 46 47
|
||||
32 1 46 48
|
||||
33 1 49 50
|
||||
34 1 49 51
|
||||
35 1 52 53
|
||||
36 1 52 54
|
||||
37 1 55 56
|
||||
38 1 55 57
|
||||
39 1 58 59
|
||||
40 1 58 60
|
||||
41 1 61 62
|
||||
42 1 61 63
|
||||
43 1 64 65
|
||||
44 1 64 66
|
||||
45 1 67 68
|
||||
46 1 67 69
|
||||
47 1 70 71
|
||||
48 1 70 72
|
||||
49 1 73 74
|
||||
50 1 73 75
|
||||
51 1 76 77
|
||||
52 1 76 78
|
||||
53 1 79 80
|
||||
54 1 79 81
|
||||
55 1 82 83
|
||||
56 1 82 84
|
||||
57 1 85 86
|
||||
58 1 85 87
|
||||
59 1 88 89
|
||||
60 1 88 90
|
||||
61 1 91 92
|
||||
62 1 91 93
|
||||
63 1 94 95
|
||||
64 1 94 96
|
||||
65 1 97 98
|
||||
66 1 97 99
|
||||
67 1 100 101
|
||||
68 1 100 102
|
||||
69 1 103 104
|
||||
70 1 103 105
|
||||
71 1 106 107
|
||||
72 1 106 108
|
||||
73 1 109 110
|
||||
74 1 109 111
|
||||
75 1 112 113
|
||||
76 1 112 114
|
||||
77 1 115 116
|
||||
78 1 115 117
|
||||
79 1 118 119
|
||||
80 1 118 120
|
||||
81 1 121 122
|
||||
82 1 121 123
|
||||
83 1 124 125
|
||||
84 1 124 126
|
||||
85 1 127 128
|
||||
86 1 127 129
|
||||
87 1 130 131
|
||||
88 1 130 132
|
||||
89 1 133 134
|
||||
90 1 133 135
|
||||
91 1 136 137
|
||||
92 1 136 138
|
||||
93 1 139 140
|
||||
94 1 139 141
|
||||
95 1 142 143
|
||||
96 1 142 144
|
||||
97 1 145 146
|
||||
98 1 145 147
|
||||
99 1 148 149
|
||||
100 1 148 150
|
||||
101 1 151 152
|
||||
102 1 151 153
|
||||
103 1 154 155
|
||||
104 1 154 156
|
||||
105 1 157 158
|
||||
106 1 157 159
|
||||
107 1 160 161
|
||||
108 1 160 162
|
||||
109 1 163 164
|
||||
110 1 163 165
|
||||
111 1 166 167
|
||||
112 1 166 168
|
||||
113 1 169 170
|
||||
114 1 169 171
|
||||
115 1 172 173
|
||||
116 1 172 174
|
||||
117 1 175 176
|
||||
118 1 175 177
|
||||
119 1 178 179
|
||||
120 1 178 180
|
||||
121 1 181 182
|
||||
122 1 181 183
|
||||
123 1 184 185
|
||||
124 1 184 186
|
||||
125 1 187 188
|
||||
126 1 187 189
|
||||
127 1 190 191
|
||||
128 1 190 192
|
||||
|
||||
Angles
|
||||
|
||||
1 1 2 1 3
|
||||
2 1 5 4 6
|
||||
3 1 8 7 9
|
||||
4 1 11 10 12
|
||||
5 1 14 13 15
|
||||
6 1 17 16 18
|
||||
7 1 20 19 21
|
||||
8 1 23 22 24
|
||||
9 1 26 25 27
|
||||
10 1 29 28 30
|
||||
11 1 32 31 33
|
||||
12 1 35 34 36
|
||||
13 1 38 37 39
|
||||
14 1 41 40 42
|
||||
15 1 44 43 45
|
||||
16 1 47 46 48
|
||||
17 1 50 49 51
|
||||
18 1 53 52 54
|
||||
19 1 56 55 57
|
||||
20 1 59 58 60
|
||||
21 1 62 61 63
|
||||
22 1 65 64 66
|
||||
23 1 68 67 69
|
||||
24 1 71 70 72
|
||||
25 1 74 73 75
|
||||
26 1 77 76 78
|
||||
27 1 80 79 81
|
||||
28 1 83 82 84
|
||||
29 1 86 85 87
|
||||
30 1 89 88 90
|
||||
31 1 92 91 93
|
||||
32 1 95 94 96
|
||||
33 1 98 97 99
|
||||
34 1 101 100 102
|
||||
35 1 104 103 105
|
||||
36 1 107 106 108
|
||||
37 1 110 109 111
|
||||
38 1 113 112 114
|
||||
39 1 116 115 117
|
||||
40 1 119 118 120
|
||||
41 1 122 121 123
|
||||
42 1 125 124 126
|
||||
43 1 128 127 129
|
||||
44 1 131 130 132
|
||||
45 1 134 133 135
|
||||
46 1 137 136 138
|
||||
47 1 140 139 141
|
||||
48 1 143 142 144
|
||||
49 1 146 145 147
|
||||
50 1 149 148 150
|
||||
51 1 152 151 153
|
||||
52 1 155 154 156
|
||||
53 1 158 157 159
|
||||
54 1 161 160 162
|
||||
55 1 164 163 165
|
||||
56 1 167 166 168
|
||||
57 1 170 169 171
|
||||
58 1 173 172 174
|
||||
59 1 176 175 177
|
||||
60 1 179 178 180
|
||||
61 1 182 181 183
|
||||
62 1 185 184 186
|
||||
63 1 188 187 189
|
||||
64 1 191 190 192
|
||||
|
||||
413
examples/PACKAGES/gle/data.h2o-smart
Normal file
413
examples/PACKAGES/gle/data.h2o-smart
Normal file
@ -0,0 +1,413 @@
|
||||
LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.4 on Tue Aug 05 00:31:12 EDT 2014
|
||||
192 atoms
|
||||
128 bonds
|
||||
64 angles
|
||||
0 dihedrals
|
||||
0 impropers
|
||||
2 atom types
|
||||
1 bond types
|
||||
1 angle types
|
||||
0 dihedral types
|
||||
0 improper types
|
||||
-0.160700 12.263700 xlo xhi
|
||||
0.088670 12.513070 ylo yhi
|
||||
-0.104992 12.319408 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 15.999400 # O
|
||||
2 1.008000 # H
|
||||
|
||||
Atoms # full
|
||||
|
||||
1 1 1 -1.112800 8.865130 6.503010 11.121500 # O
|
||||
2 1 2 0.556400 8.520580 6.510690 12.010700 # H
|
||||
3 1 2 0.556400 9.732920 6.095080 11.252600 # H
|
||||
4 2 1 -1.112800 9.057870 9.808280 0.453392 # O
|
||||
5 2 2 0.556400 8.226490 9.807820 -0.069800 # H
|
||||
6 2 2 0.556400 9.803510 9.663050 -0.208053 # H
|
||||
7 3 1 -1.112800 4.233750 5.283420 5.673040 # O
|
||||
8 3 2 0.556400 3.609940 4.927770 5.028710 # H
|
||||
9 3 2 0.556400 4.506350 6.135170 5.403380 # H
|
||||
10 4 1 -1.112800 6.210960 12.255200 3.667540 # O
|
||||
11 4 2 0.556400 6.203190 12.988556 4.301280 # H
|
||||
12 4 2 0.556400 5.315370 12.213238 3.274570 # H
|
||||
13 5 1 -1.112800 6.275240 1.053570 6.253780 # O
|
||||
14 5 2 0.556400 5.974360 0.104128 6.328520 # H
|
||||
15 5 2 0.556400 7.171460 1.060860 6.668600 # H
|
||||
16 6 1 -1.112800 1.413870 8.608640 3.047230 # O
|
||||
17 6 2 0.556400 1.361670 9.551560 3.309720 # H
|
||||
18 6 2 0.556400 1.889760 8.168230 3.715680 # H
|
||||
19 7 1 -1.112800 5.657890 7.278710 0.675859 # O
|
||||
20 7 2 0.556400 5.220170 6.635890 0.022046 # H
|
||||
21 7 2 0.556400 4.956600 7.815440 1.121120 # H
|
||||
22 8 1 -1.112800 4.540490 5.624290 11.350300 # O
|
||||
23 8 2 0.556400 4.956510 4.796040 11.676400 # H
|
||||
24 8 2 0.556400 4.750030 5.536620 10.412400 # H
|
||||
25 9 1 -1.112800 0.035729 6.794620 1.097950 # O
|
||||
26 9 2 0.556400 0.764984 6.256710 0.729692 # H
|
||||
27 9 2 0.556400 0.398995 7.264730 1.849450 # H
|
||||
28 10 1 -1.112800 3.738790 11.789600 2.452560 # O
|
||||
29 10 2 0.556400 3.256890 11.850800 3.289280 # H
|
||||
30 10 2 0.556400 3.064120 12.136500 1.778280 # H
|
||||
31 11 1 -1.112800 0.733014 8.956180 7.270280 # O
|
||||
32 11 2 0.556400 0.723334 8.457920 8.118450 # H
|
||||
33 11 2 0.556400 1.129240 8.333990 6.703650 # H
|
||||
34 12 1 -1.112800 11.229600 5.419700 10.216400 # O
|
||||
35 12 2 0.556400 11.257700 5.103210 9.245840 # H
|
||||
36 12 2 0.556400 11.472200 4.626020 10.675700 # H
|
||||
37 13 1 -1.112800 1.539670 4.958490 7.189480 # O
|
||||
38 13 2 0.556400 1.878900 4.355830 7.898400 # H
|
||||
39 13 2 0.556400 0.608435 4.871290 7.333760 # H
|
||||
40 14 1 -1.112800 5.194700 12.585900 11.877400 # O
|
||||
41 14 2 0.556400 4.461940 12.002400 11.789800 # H
|
||||
42 14 2 0.556400 5.800990 12.245600 12.546000 # H
|
||||
43 15 1 -1.112800 10.541200 2.760930 3.671840 # O
|
||||
44 15 2 0.556400 11.379900 3.110720 3.527720 # H
|
||||
45 15 2 0.556400 10.563000 2.456660 4.545780 # H
|
||||
46 16 1 -1.112800 1.735430 7.179310 5.391120 # O
|
||||
47 16 2 0.556400 1.912490 6.544840 6.054940 # H
|
||||
48 16 2 0.556400 0.898627 6.824870 5.088220 # H
|
||||
49 17 1 -1.112800 6.877010 9.701870 4.336910 # O
|
||||
50 17 2 0.556400 7.706420 9.450460 3.962120 # H
|
||||
51 17 2 0.556400 6.830650 10.663800 4.252280 # H
|
||||
52 18 1 -1.112800 8.923860 10.150500 7.400990 # O
|
||||
53 18 2 0.556400 9.602800 9.557930 7.035830 # H
|
||||
54 18 2 0.556400 8.369470 9.565990 7.937380 # H
|
||||
55 19 1 -1.112800 10.783800 1.901810 6.155600 # O
|
||||
56 19 2 0.556400 10.112100 1.498190 6.720110 # H
|
||||
57 19 2 0.556400 11.535100 1.720670 6.693580 # H
|
||||
58 20 1 -1.112800 5.227830 4.006860 2.302480 # O
|
||||
59 20 2 0.556400 6.032370 4.085210 2.819820 # H
|
||||
60 20 2 0.556400 5.290180 3.534110 1.481430 # H
|
||||
61 21 1 -1.112800 5.125500 6.303080 8.382970 # O
|
||||
62 21 2 0.556400 5.806420 5.617560 8.363370 # H
|
||||
63 21 2 0.556400 4.490420 6.026330 7.778310 # H
|
||||
64 22 1 -1.112800 0.456225 1.612050 8.056750 # O
|
||||
65 22 2 0.556400 -0.025900 1.631960 8.898430 # H
|
||||
66 22 2 0.556400 0.669755 0.625552 7.930950 # H
|
||||
67 23 1 -1.112800 8.782040 3.471990 0.076822 # O
|
||||
68 23 2 0.556400 8.202080 3.783770 0.746958 # H
|
||||
69 23 2 0.556400 8.289680 3.164470 -0.665500 # H
|
||||
70 24 1 -1.112800 1.672550 11.525400 7.292890 # O
|
||||
71 24 2 0.556400 2.516940 11.757200 7.647260 # H
|
||||
72 24 2 0.556400 1.487570 10.628700 7.531310 # H
|
||||
73 25 1 -1.112800 1.364380 1.590440 3.663260 # O
|
||||
74 25 2 0.556400 1.547320 1.223950 2.810090 # H
|
||||
75 25 2 0.556400 1.074800 0.873519 4.174980 # H
|
||||
76 26 1 -1.112800 8.689780 0.747241 7.379040 # O
|
||||
77 26 2 0.556400 8.349180 0.921581 8.253930 # H
|
||||
78 26 2 0.556400 9.036230 -0.154800 7.321810 # H
|
||||
79 27 1 -1.112800 4.073020 8.755140 6.871380 # O
|
||||
80 27 2 0.556400 4.306480 9.677620 6.980050 # H
|
||||
81 27 2 0.556400 3.814440 8.535430 7.766820 # H
|
||||
82 28 1 -1.112800 0.498442 3.851310 2.444790 # O
|
||||
83 28 2 0.556400 0.654284 3.038590 2.870310 # H
|
||||
84 28 2 0.556400 1.085810 4.484760 2.771370 # H
|
||||
85 29 1 -1.112800 1.632160 11.104300 4.639990 # O
|
||||
86 29 2 0.556400 1.743950 11.223400 5.572490 # H
|
||||
87 29 2 0.556400 0.716740 10.800100 4.534040 # H
|
||||
88 30 1 -1.112800 11.501400 1.217000 10.514400 # O
|
||||
89 30 2 0.556400 10.582200 0.941987 10.575700 # H
|
||||
90 30 2 0.556400 11.606600 1.981940 11.138600 # H
|
||||
91 31 1 -1.112800 7.555960 0.146718 1.260860 # O
|
||||
92 31 2 0.556400 7.949870 -0.667300 1.043520 # H
|
||||
93 31 2 0.556400 7.138220 -0.047500 2.115990 # H
|
||||
94 32 1 -1.112800 6.878570 7.721550 6.541450 # O
|
||||
95 32 2 0.556400 7.135770 8.376320 5.940780 # H
|
||||
96 32 2 0.556400 5.970910 7.920750 6.721600 # H
|
||||
97 33 1 -1.112800 7.982210 5.292580 6.003760 # O
|
||||
98 33 2 0.556400 8.909520 5.411240 5.926560 # H
|
||||
99 33 2 0.556400 7.652470 6.207230 6.044110 # H
|
||||
100 34 1 -1.112800 5.616110 10.935500 6.811260 # O
|
||||
101 34 2 0.556400 6.363500 10.479300 6.482600 # H
|
||||
102 34 2 0.556400 5.919440 11.184400 7.657440 # H
|
||||
103 35 1 -1.112800 1.790630 0.357214 1.054180 # O
|
||||
104 35 2 0.556400 1.057720 -0.216500 0.738618 # H
|
||||
105 35 2 0.556400 1.953810 1.002820 0.368886 # H
|
||||
106 36 1 -1.112800 10.283000 6.567040 2.571750 # O
|
||||
107 36 2 0.556400 9.663420 6.322490 1.952700 # H
|
||||
108 36 2 0.556400 11.030100 6.486050 1.980270 # H
|
||||
109 37 1 -1.112800 2.290660 2.508490 11.784300 # O
|
||||
110 37 2 0.556400 2.307070 2.658020 10.827900 # H
|
||||
111 37 2 0.556400 2.081570 3.326220 12.203200 # H
|
||||
112 38 1 -1.112800 7.227130 2.546230 10.396400 # O
|
||||
113 38 2 0.556400 6.387210 2.711920 10.860900 # H
|
||||
114 38 2 0.556400 7.452090 3.339380 9.859950 # H
|
||||
115 39 1 -1.112800 10.713300 8.703520 6.190950 # O
|
||||
116 39 2 0.556400 10.819800 9.249690 5.391950 # H
|
||||
117 39 2 0.556400 11.524100 8.799950 6.668930 # H
|
||||
118 40 1 -1.112800 12.000900 11.351800 0.188623 # O
|
||||
119 40 2 0.556400 11.848900 11.826300 -0.697100 # H
|
||||
120 40 2 0.556400 11.560000 11.967800 0.744819 # H
|
||||
121 41 1 -1.112800 7.613350 4.878920 8.986350 # O
|
||||
122 41 2 0.556400 7.858040 5.206450 8.126690 # H
|
||||
123 41 2 0.556400 8.153130 5.431090 9.580010 # H
|
||||
124 42 1 -1.112800 9.399660 9.104240 3.193160 # O
|
||||
125 42 2 0.556400 9.192160 9.329720 2.265890 # H
|
||||
126 42 2 0.556400 9.746630 8.194570 3.038160 # H
|
||||
127 43 1 -1.112800 6.110810 12.293200 9.256280 # O
|
||||
128 43 2 0.556400 5.674220 12.030500 10.043000 # H
|
||||
129 43 2 0.556400 6.211290 13.269039 9.193900 # H
|
||||
130 44 1 -1.112800 8.977380 0.134346 10.851900 # O
|
||||
131 44 2 0.556400 8.406550 -0.509500 10.478500 # H
|
||||
132 44 2 0.556400 8.472070 0.738628 11.418100 # H
|
||||
133 45 1 -1.112800 10.737500 6.125960 5.402620 # O
|
||||
134 45 2 0.556400 10.814800 7.033850 5.668770 # H
|
||||
135 45 2 0.556400 10.473200 5.989030 4.507260 # H
|
||||
136 46 1 -1.112800 2.828860 5.338020 3.155120 # O
|
||||
137 46 2 0.556400 3.115240 6.111620 3.566130 # H
|
||||
138 46 2 0.556400 3.652960 4.901350 2.802110 # H
|
||||
139 47 1 -1.112800 11.623100 8.822650 11.443800 # O
|
||||
140 47 2 0.556400 11.819000 8.028750 11.942900 # H
|
||||
141 47 2 0.556400 11.846900 9.639150 11.910200 # H
|
||||
142 48 1 -1.112800 2.196920 5.192020 0.491763 # O
|
||||
143 48 2 0.556400 2.397930 5.229040 1.410490 # H
|
||||
144 48 2 0.556400 2.944260 5.694820 0.162800 # H
|
||||
145 49 1 -1.112800 3.293400 9.113640 1.147790 # O
|
||||
146 49 2 0.556400 3.487550 9.977400 1.432320 # H
|
||||
147 49 2 0.556400 2.748220 8.848930 1.907350 # H
|
||||
148 50 1 -1.112800 11.088800 11.001400 4.049660 # O
|
||||
149 50 2 0.556400 10.878300 11.717500 3.452910 # H
|
||||
150 50 2 0.556400 10.463700 10.416800 3.674780 # H
|
||||
151 51 1 -1.112800 3.297820 10.609800 11.272100 # O
|
||||
152 51 2 0.556400 2.695600 10.181300 11.864000 # H
|
||||
153 51 2 0.556400 3.766060 9.889320 10.814000 # H
|
||||
154 52 1 -1.112800 5.136170 2.839760 12.047300 # O
|
||||
155 52 2 0.556400 4.182540 2.709670 11.986300 # H
|
||||
156 52 2 0.556400 5.277560 1.871320 12.145200 # H
|
||||
157 53 1 -1.112800 6.666230 9.750290 11.852900 # O
|
||||
158 53 2 0.556400 6.315340 8.898120 12.198600 # H
|
||||
159 53 2 0.556400 6.880880 9.588630 10.927400 # H
|
||||
160 54 1 -1.112800 7.880750 4.211900 3.434410 # O
|
||||
161 54 2 0.556400 7.759280 4.346270 4.378860 # H
|
||||
162 54 2 0.556400 8.768200 3.904830 3.353740 # H
|
||||
163 55 1 -1.112800 7.546130 8.662960 9.307760 # O
|
||||
164 55 2 0.556400 7.028650 8.213840 8.622330 # H
|
||||
165 55 2 0.556400 8.051960 7.927860 9.666640 # H
|
||||
166 56 1 -1.112800 0.717537 7.543310 9.627180 # O
|
||||
167 56 2 0.556400 0.228081 8.210400 10.105500 # H
|
||||
168 56 2 0.556400 0.266932 6.740440 9.750090 # H
|
||||
169 57 1 -1.112800 10.591100 0.623171 1.865850 # O
|
||||
170 57 2 0.556400 10.652000 1.452080 2.386840 # H
|
||||
171 57 2 0.556400 9.783430 0.698423 1.363370 # H
|
||||
172 58 1 -1.112800 7.938210 5.958010 1.384490 # O
|
||||
173 58 2 0.556400 7.761390 5.536490 2.192400 # H
|
||||
174 58 2 0.556400 7.064090 6.249180 1.117290 # H
|
||||
175 59 1 -1.112800 4.821800 3.105970 7.521330 # O
|
||||
176 59 2 0.556400 5.280230 2.334520 7.062320 # H
|
||||
177 59 2 0.556400 4.472030 3.743860 6.875430 # H
|
||||
178 60 1 -1.112800 4.496900 8.048400 4.270050 # O
|
||||
179 60 2 0.556400 3.940060 8.538270 4.870210 # H
|
||||
180 60 2 0.556400 5.255640 8.647290 4.082050 # H
|
||||
181 61 1 -1.112800 11.300500 4.664560 7.618120 # O
|
||||
182 61 2 0.556400 11.339900 3.754300 7.379660 # H
|
||||
183 61 2 0.556400 11.049300 5.095730 6.782970 # H
|
||||
184 62 1 -1.112800 11.510900 3.596380 12.157800 # O
|
||||
185 62 2 0.556400 12.128900 3.876530 12.911516 # H
|
||||
186 62 2 0.556400 10.542300 3.585180 12.332377 # H
|
||||
187 63 1 -1.112800 2.566340 3.003840 9.021310 # O
|
||||
188 63 2 0.556400 3.424460 2.785510 8.628220 # H
|
||||
189 63 2 0.556400 1.892970 2.412700 8.700380 # H
|
||||
190 64 1 -1.112800 3.356960 8.132790 9.544550 # O
|
||||
191 64 2 0.556400 2.459540 7.801110 9.736580 # H
|
||||
192 64 2 0.556400 3.866730 7.387220 9.753740 # H
|
||||
|
||||
Bonds
|
||||
|
||||
1 1 1 2
|
||||
2 1 1 3
|
||||
3 1 4 5
|
||||
4 1 4 6
|
||||
5 1 7 8
|
||||
6 1 7 9
|
||||
7 1 10 11
|
||||
8 1 10 12
|
||||
9 1 13 14
|
||||
10 1 13 15
|
||||
11 1 16 17
|
||||
12 1 16 18
|
||||
13 1 19 20
|
||||
14 1 19 21
|
||||
15 1 22 23
|
||||
16 1 22 24
|
||||
17 1 25 26
|
||||
18 1 25 27
|
||||
19 1 28 29
|
||||
20 1 28 30
|
||||
21 1 31 32
|
||||
22 1 31 33
|
||||
23 1 34 35
|
||||
24 1 34 36
|
||||
25 1 37 38
|
||||
26 1 37 39
|
||||
27 1 40 41
|
||||
28 1 40 42
|
||||
29 1 43 44
|
||||
30 1 43 45
|
||||
31 1 46 47
|
||||
32 1 46 48
|
||||
33 1 49 50
|
||||
34 1 49 51
|
||||
35 1 52 53
|
||||
36 1 52 54
|
||||
37 1 55 56
|
||||
38 1 55 57
|
||||
39 1 58 59
|
||||
40 1 58 60
|
||||
41 1 61 62
|
||||
42 1 61 63
|
||||
43 1 64 65
|
||||
44 1 64 66
|
||||
45 1 67 68
|
||||
46 1 67 69
|
||||
47 1 70 71
|
||||
48 1 70 72
|
||||
49 1 73 74
|
||||
50 1 73 75
|
||||
51 1 76 77
|
||||
52 1 76 78
|
||||
53 1 79 80
|
||||
54 1 79 81
|
||||
55 1 82 83
|
||||
56 1 82 84
|
||||
57 1 85 86
|
||||
58 1 85 87
|
||||
59 1 88 89
|
||||
60 1 88 90
|
||||
61 1 91 92
|
||||
62 1 91 93
|
||||
63 1 94 95
|
||||
64 1 94 96
|
||||
65 1 97 98
|
||||
66 1 97 99
|
||||
67 1 100 101
|
||||
68 1 100 102
|
||||
69 1 103 104
|
||||
70 1 103 105
|
||||
71 1 106 107
|
||||
72 1 106 108
|
||||
73 1 109 110
|
||||
74 1 109 111
|
||||
75 1 112 113
|
||||
76 1 112 114
|
||||
77 1 115 116
|
||||
78 1 115 117
|
||||
79 1 118 119
|
||||
80 1 118 120
|
||||
81 1 121 122
|
||||
82 1 121 123
|
||||
83 1 124 125
|
||||
84 1 124 126
|
||||
85 1 127 128
|
||||
86 1 127 129
|
||||
87 1 130 131
|
||||
88 1 130 132
|
||||
89 1 133 134
|
||||
90 1 133 135
|
||||
91 1 136 137
|
||||
92 1 136 138
|
||||
93 1 139 140
|
||||
94 1 139 141
|
||||
95 1 142 143
|
||||
96 1 142 144
|
||||
97 1 145 146
|
||||
98 1 145 147
|
||||
99 1 148 149
|
||||
100 1 148 150
|
||||
101 1 151 152
|
||||
102 1 151 153
|
||||
103 1 154 155
|
||||
104 1 154 156
|
||||
105 1 157 158
|
||||
106 1 157 159
|
||||
107 1 160 161
|
||||
108 1 160 162
|
||||
109 1 163 164
|
||||
110 1 163 165
|
||||
111 1 166 167
|
||||
112 1 166 168
|
||||
113 1 169 170
|
||||
114 1 169 171
|
||||
115 1 172 173
|
||||
116 1 172 174
|
||||
117 1 175 176
|
||||
118 1 175 177
|
||||
119 1 178 179
|
||||
120 1 178 180
|
||||
121 1 181 182
|
||||
122 1 181 183
|
||||
123 1 184 185
|
||||
124 1 184 186
|
||||
125 1 187 188
|
||||
126 1 187 189
|
||||
127 1 190 191
|
||||
128 1 190 192
|
||||
|
||||
Angles
|
||||
|
||||
1 1 2 1 3
|
||||
2 1 5 4 6
|
||||
3 1 8 7 9
|
||||
4 1 11 10 12
|
||||
5 1 14 13 15
|
||||
6 1 17 16 18
|
||||
7 1 20 19 21
|
||||
8 1 23 22 24
|
||||
9 1 26 25 27
|
||||
10 1 29 28 30
|
||||
11 1 32 31 33
|
||||
12 1 35 34 36
|
||||
13 1 38 37 39
|
||||
14 1 41 40 42
|
||||
15 1 44 43 45
|
||||
16 1 47 46 48
|
||||
17 1 50 49 51
|
||||
18 1 53 52 54
|
||||
19 1 56 55 57
|
||||
20 1 59 58 60
|
||||
21 1 62 61 63
|
||||
22 1 65 64 66
|
||||
23 1 68 67 69
|
||||
24 1 71 70 72
|
||||
25 1 74 73 75
|
||||
26 1 77 76 78
|
||||
27 1 80 79 81
|
||||
28 1 83 82 84
|
||||
29 1 86 85 87
|
||||
30 1 89 88 90
|
||||
31 1 92 91 93
|
||||
32 1 95 94 96
|
||||
33 1 98 97 99
|
||||
34 1 101 100 102
|
||||
35 1 104 103 105
|
||||
36 1 107 106 108
|
||||
37 1 110 109 111
|
||||
38 1 113 112 114
|
||||
39 1 116 115 117
|
||||
40 1 119 118 120
|
||||
41 1 122 121 123
|
||||
42 1 125 124 126
|
||||
43 1 128 127 129
|
||||
44 1 131 130 132
|
||||
45 1 134 133 135
|
||||
46 1 137 136 138
|
||||
47 1 140 139 141
|
||||
48 1 143 142 144
|
||||
49 1 146 145 147
|
||||
50 1 149 148 150
|
||||
51 1 152 151 153
|
||||
52 1 155 154 156
|
||||
53 1 158 157 159
|
||||
54 1 161 160 162
|
||||
55 1 164 163 165
|
||||
56 1 167 166 168
|
||||
57 1 170 169 171
|
||||
58 1 173 172 174
|
||||
59 1 176 175 177
|
||||
60 1 179 178 180
|
||||
61 1 182 181 183
|
||||
62 1 185 184 186
|
||||
63 1 188 187 189
|
||||
64 1 191 190 192
|
||||
|
||||
40
examples/PACKAGES/gle/in.h2o-quantum
Normal file
40
examples/PACKAGES/gle/in.h2o-quantum
Normal file
@ -0,0 +1,40 @@
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
pair_style lj/cut/tip4p/long 1 2 1 1 0.14714951 8
|
||||
bond_style class2
|
||||
angle_style harmonic
|
||||
kspace_style pppm/tip4p 0.0001
|
||||
|
||||
read_data data.h2o-quantum
|
||||
|
||||
pair_coeff * 2 0.0 0.0
|
||||
pair_coeff 1 1 0.1852 3.1589022
|
||||
|
||||
#q-tip4pf bond parameters
|
||||
bond_coeff 1 0.9419 607.19354 -1388.6516 1852.577
|
||||
angle_coeff 1 43.93 107.4
|
||||
|
||||
timestep 0.5
|
||||
|
||||
# mean velocity is higher than target T because of zero point energy
|
||||
velocity all create 800.0 1112 dist gaussian mom yes
|
||||
|
||||
thermo 100
|
||||
thermo_style custom step temp pe ke etotal
|
||||
|
||||
# some problem
|
||||
fix 1 all gle 6 300.0 300.0 31415 qt-300k.A noneq qt-300k.C
|
||||
|
||||
#dump 1 all atom 100 h2o-smart.lammpstrj
|
||||
|
||||
#dump 2 all image 1000 h2o-smart.*.jpg element element &
|
||||
# zoom 1.4
|
||||
#dump_modify 2 pad 5 element O H
|
||||
|
||||
#dump 3 all movie 100 movie.mp4 element element &
|
||||
# zoom 1.4
|
||||
#dump_modify 3 pad 5 element O H
|
||||
|
||||
run 10000
|
||||
|
||||
40
examples/PACKAGES/gle/in.h2o-smart
Normal file
40
examples/PACKAGES/gle/in.h2o-smart
Normal file
@ -0,0 +1,40 @@
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
pair_style lj/cut/tip4p/long 1 2 1 1 0.14714951 8
|
||||
bond_style class2
|
||||
angle_style harmonic
|
||||
kspace_style pppm/tip4p 0.0001
|
||||
|
||||
read_data data.h2o-smart
|
||||
|
||||
pair_coeff * 2 0.0 0.0
|
||||
pair_coeff 1 1 0.1852 3.1589022
|
||||
|
||||
#q-tip4pf bond parameters
|
||||
bond_coeff 1 0.9419 607.19354 -1388.6516 1852.577
|
||||
angle_coeff 1 43.93 107.4
|
||||
|
||||
timestep 0.5
|
||||
|
||||
velocity all create 300.0 1112 dist gaussian mom yes
|
||||
|
||||
thermo 100
|
||||
thermo_style custom step temp pe ke etotal
|
||||
|
||||
# smart sampling with GLE: best efficiency on slow diffusive modes,
|
||||
# and as good as possible on higher-frequency modes
|
||||
fix 1 all gle 6 300.0 300.0 31415 smart.A
|
||||
|
||||
#dump 1 all atom 100 h2o-smart.lammpstrj
|
||||
|
||||
#dump 2 all image 1000 h2o-smart.*.jpg element element &
|
||||
# zoom 1.4
|
||||
#dump_modify 2 pad 5 element O H
|
||||
|
||||
#dump 3 all movie 100 movie.mp4 element element &
|
||||
# zoom 1.4
|
||||
#dump_modify 3 pad 5 element O H
|
||||
|
||||
run 10000
|
||||
|
||||
201
examples/PACKAGES/gle/log.h2o-quantum
Normal file
201
examples/PACKAGES/gle/log.h2o-quantum
Normal file
@ -0,0 +1,201 @@
|
||||
LAMMPS (1 Aug 2014-ICMS)
|
||||
WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:79)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
pair_style lj/cut/tip4p/long 1 2 1 1 0.14714951 8
|
||||
bond_style class2
|
||||
angle_style harmonic
|
||||
kspace_style pppm/tip4p 0.0001
|
||||
|
||||
read_data data.h2o-quantum
|
||||
orthogonal box = (-0.025952 -0.072222 0.103767) to (12.3984 12.3522 12.5282)
|
||||
1 by 1 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
192 atoms
|
||||
scanning bonds ...
|
||||
2 = max bonds/atom
|
||||
scanning angles ...
|
||||
1 = max angles/atom
|
||||
reading bonds ...
|
||||
128 bonds
|
||||
reading angles ...
|
||||
64 angles
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
pair_coeff * 2 0.0 0.0
|
||||
pair_coeff 1 1 0.1852 3.1589022
|
||||
|
||||
#q-tip4pf bond parameters
|
||||
bond_coeff 1 0.9419 607.19354 -1388.6516 1852.577
|
||||
angle_coeff 1 43.93 107.4
|
||||
|
||||
timestep 0.5
|
||||
|
||||
# mean velocity is higher than target T because of zero point energy
|
||||
velocity all create 800.0 1112 dist gaussian mom yes
|
||||
|
||||
thermo 100
|
||||
thermo_style custom step temp pe ke etotal
|
||||
|
||||
# some problem
|
||||
fix 1 all gle 6 300.0 300.0 31415 qt-300k.A noneq qt-300k.C
|
||||
Reading A-matrix from qt-300k.A
|
||||
Reading C-matrix from qt-300k.C
|
||||
fix_modify 1 energy no
|
||||
|
||||
#dump 1 all atom 100 h2o-smart.lammpstrj
|
||||
|
||||
#dump 2 all image 1000 h2o-smart.*.jpg element element # zoom 1.4
|
||||
#dump_modify 2 pad 5 element O H
|
||||
|
||||
#dump 3 all movie 100 movie.mp4 element element # zoom 1.4
|
||||
#dump_modify 3 pad 5 element O H
|
||||
|
||||
run 10000
|
||||
PPPM initialization ...
|
||||
extracting TIP4P info from Pair style
|
||||
G vector (1/distance) = 0.352417
|
||||
grid = 10 10 10
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.0229722
|
||||
estimated relative force accuracy = 6.91802e-05
|
||||
using double precision FFTs
|
||||
3d grid and FFT values/proc = 3468 500
|
||||
Memory usage per processor = 13.8311 Mbytes
|
||||
Step Temp PotEng KinEng TotEng
|
||||
0 800 -397.88979 455.46778 57.577983
|
||||
100 698.89108 -392.66653 397.90296 5.2364322
|
||||
200 688.37522 -392.58656 391.91592 -0.67064832
|
||||
300 643.34468 -419.2295 366.27846 -52.95104
|
||||
400 660.33491 -418.20153 375.95159 -42.249944
|
||||
500 680.44413 -388.82235 387.40047 -1.421883
|
||||
600 742.26981 -421.13842 422.59997 1.4615499
|
||||
700 749.05719 -385.72409 426.46427 40.740176
|
||||
800 718.09546 -364.1074 408.83668 44.729275
|
||||
900 753.71034 -384.48404 429.11347 44.629426
|
||||
1000 726.27048 -368.42604 413.491 45.064959
|
||||
1100 671.85382 -388.36627 382.50971 -5.856561
|
||||
1200 766.4481 -435.01383 436.36551 1.3516866
|
||||
1300 723.91972 -395.01705 412.15263 17.135583
|
||||
1400 803.73405 -386.55381 457.5937 71.039894
|
||||
1500 800.56883 -362.15289 455.79163 93.638742
|
||||
1600 792.51193 -351.50213 451.20456 99.702431
|
||||
1700 806.09904 -368.494 458.94017 90.446168
|
||||
1800 785.11513 -386.8046 446.9933 60.188709
|
||||
1900 793.18902 -367.16729 451.59005 84.422754
|
||||
2000 849.13258 -376.69692 483.44066 106.74374
|
||||
2100 772.95581 -334.17532 440.07058 105.89526
|
||||
2200 758.55925 -345.91518 431.87412 85.958942
|
||||
2300 795.84944 -362.23959 453.10472 90.86513
|
||||
2400 796.99718 -338.15171 453.75817 115.60646
|
||||
2500 874.90618 -405.30041 498.11446 92.814051
|
||||
2600 812.20702 -345.27738 462.41766 117.14027
|
||||
2700 756.661 -373.04782 430.79338 57.745555
|
||||
2800 689.49938 -351.84148 392.55594 40.714461
|
||||
2900 703.97902 -363.39946 400.7997 37.400241
|
||||
3000 682.07274 -375.9771 388.32769 12.350595
|
||||
3100 720.56258 -379.09322 410.24129 31.14807
|
||||
3200 869.51663 -429.58952 495.04601 65.456488
|
||||
3300 778.68875 -395.97562 443.33454 47.358919
|
||||
3400 704.36128 -348.83409 401.01733 52.183237
|
||||
3500 735.73637 -435.36664 418.88026 -16.486378
|
||||
3600 755.04937 -432.78096 429.87582 -2.9051363
|
||||
3700 637.56555 -380.38446 362.9882 -17.396255
|
||||
3800 767.44468 -434.86704 436.9329 2.0658581
|
||||
3900 747.21672 -450.05408 425.41642 -24.637657
|
||||
4000 641.85869 -399.2507 365.43244 -33.818259
|
||||
4100 715.57343 -464.53214 407.4008 -57.131338
|
||||
4200 687.53534 -428.6068 391.43774 -37.16906
|
||||
4300 736.74705 -410.46396 419.45568 8.9917162
|
||||
4400 708.2022 -413.96687 403.2041 -10.762766
|
||||
4500 718.23813 -416.4572 408.91791 -7.5392908
|
||||
4600 660.42739 -409.18265 376.00424 -33.178411
|
||||
4700 683.154 -397.11041 388.94329 -8.1671176
|
||||
4800 736.51784 -389.65074 419.32518 29.674437
|
||||
4900 682.52561 -357.82169 388.58553 30.763836
|
||||
5000 724.71854 -376.94756 412.60742 35.659862
|
||||
5100 787.80577 -380.82211 448.52518 67.703069
|
||||
5200 849.22392 -387.60456 483.49266 95.888099
|
||||
5300 785.66154 -373.38849 447.30439 73.915905
|
||||
5400 836.11588 -418.91104 476.0298 57.118761
|
||||
5500 749.52387 -389.88805 426.72996 36.841907
|
||||
5600 743.71711 -395.52608 423.42397 27.897893
|
||||
5700 786.54536 -422.76435 447.80758 25.043234
|
||||
5800 736.12533 -398.40046 419.10171 20.701243
|
||||
5900 679.07763 -370.47116 386.62247 16.151313
|
||||
6000 646.63246 -390.0465 368.15031 -21.896187
|
||||
6100 667.52401 -375.38048 380.0446 4.6641215
|
||||
6200 662.0449 -356.05116 376.92515 20.873991
|
||||
6300 722.24271 -389.25064 411.19785 21.947208
|
||||
6400 741.74425 -403.61369 422.30075 18.687067
|
||||
6500 744.81344 -334.39156 424.04815 89.656589
|
||||
6600 703.33813 -302.17937 400.43482 98.255449
|
||||
6700 762.72179 -315.74663 434.244 118.49737
|
||||
6800 777.14808 -358.53951 442.45738 83.917874
|
||||
6900 740.91016 -341.14608 421.82588 80.679798
|
||||
7000 813.65774 -349.90677 463.2436 113.33683
|
||||
7100 776.23657 -358.76727 441.93843 83.171162
|
||||
7200 749.14904 -377.5127 426.51656 49.003859
|
||||
7300 813.83914 -371.97142 463.34688 91.375458
|
||||
7400 784.40735 -373.09126 446.59034 73.499082
|
||||
7500 756.56416 -308.48261 430.73824 122.25563
|
||||
7600 843.78231 -366.02787 480.39456 114.36669
|
||||
7700 812.6389 -376.78072 462.66354 85.882816
|
||||
7800 891.73869 -374.24914 507.6978 133.44866
|
||||
7900 832.91822 -310.07315 474.20926 164.1361
|
||||
8000 792.50793 -286.32992 451.20228 164.87237
|
||||
8100 816.61062 -314.92959 464.92478 149.99518
|
||||
8200 767.57709 -277.06101 437.00829 159.94727
|
||||
8300 820.33206 -313.40163 467.04353 153.6419
|
||||
8400 846.28718 -373.60278 481.82067 108.2179
|
||||
8500 792.15839 -364.19518 451.00327 86.808099
|
||||
8600 763.69922 -373.27473 434.80048 61.525753
|
||||
8700 787.21065 -374.09876 448.18635 74.08759
|
||||
8800 771.3359 -372.99149 439.14831 66.156816
|
||||
8900 751.28308 -387.66958 427.73154 40.061962
|
||||
9000 766.47003 -417.13174 436.378 19.246259
|
||||
9100 664.37523 -361.53151 378.25189 16.720375
|
||||
9200 797.99252 -413.81272 454.32485 40.512127
|
||||
9300 749.56217 -407.82336 426.75177 18.928408
|
||||
9400 727.96573 -392.49341 414.45617 21.962757
|
||||
9500 731.99963 -403.99536 416.75281 12.757445
|
||||
9600 719.48179 -398.62338 409.62596 11.002579
|
||||
9700 726.60611 -387.18124 413.68209 26.500847
|
||||
9800 685.69606 -386.79227 390.39057 3.5983035
|
||||
9900 725.5619 -419.90553 413.08758 -6.8179505
|
||||
10000 658.44792 -383.61406 374.87726 -8.7367979
|
||||
|
||||
Loop time of 11.7068 on 2 procs for 10000 steps with 192 atoms
|
||||
96.5% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
Performance: 36.902 ns/day 0.650 hours/ns 854.202 timesteps/s
|
||||
|
||||
MPI task timings breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 5.7083 | 6.1014 | 6.4946 | 15.9 | 52.12
|
||||
Bond | 0.044239 | 0.048708 | 0.053176 | 2.0 | 0.42
|
||||
Kspace | 1.628 | 2.0108 | 2.3937 | 27.0 | 17.18
|
||||
Neigh | 0.082288 | 0.082289 | 0.082291 | 0.0 | 0.70
|
||||
Comm | 0.52311 | 0.54494 | 0.56677 | 3.0 | 4.65
|
||||
Output | 0.0027063 | 0.0029016 | 0.0030968 | 0.4 | 0.02
|
||||
Modify | 2.6603 | 2.7619 | 2.8636 | 6.1 | 23.59
|
||||
Other | | 0.1538 | | | 1.31
|
||||
|
||||
Nlocal: 96 ave 97 max 95 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 2802.5 ave 2823 max 2782 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 21984.5 ave 22586 max 21383 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 43969
|
||||
Ave neighs/atom = 229.005
|
||||
Ave special neighs/atom = 2
|
||||
Neighbor list builds = 102
|
||||
Dangerous builds = 0
|
||||
|
||||
200
examples/PACKAGES/gle/log.h2o-smart
Normal file
200
examples/PACKAGES/gle/log.h2o-smart
Normal file
@ -0,0 +1,200 @@
|
||||
LAMMPS (1 Aug 2014-ICMS)
|
||||
WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:79)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
pair_style lj/cut/tip4p/long 1 2 1 1 0.14714951 8
|
||||
bond_style class2
|
||||
angle_style harmonic
|
||||
kspace_style pppm/tip4p 0.0001
|
||||
|
||||
read_data data.h2o-smart
|
||||
orthogonal box = (-0.1607 0.08867 -0.104992) to (12.2637 12.5131 12.3194)
|
||||
1 by 1 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
192 atoms
|
||||
scanning bonds ...
|
||||
2 = max bonds/atom
|
||||
scanning angles ...
|
||||
1 = max angles/atom
|
||||
reading bonds ...
|
||||
128 bonds
|
||||
reading angles ...
|
||||
64 angles
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
pair_coeff * 2 0.0 0.0
|
||||
pair_coeff 1 1 0.1852 3.1589022
|
||||
|
||||
#q-tip4pf bond parameters
|
||||
bond_coeff 1 0.9419 607.19354 -1388.6516 1852.577
|
||||
angle_coeff 1 43.93 107.4
|
||||
|
||||
timestep 0.5
|
||||
|
||||
velocity all create 300.0 1112 dist gaussian mom yes
|
||||
|
||||
thermo 100
|
||||
thermo_style custom step temp pe ke etotal
|
||||
|
||||
# smart sampling with GLE: best efficiency on slow diffusive modes,
|
||||
# and as good as possible on higher-frequency modes
|
||||
fix 1 all gle 6 300.0 300.0 31415 smart.A
|
||||
Reading A-matrix from smart.A
|
||||
fix_modify 1 energy no
|
||||
|
||||
#dump 1 all atom 100 h2o-smart.lammpstrj
|
||||
|
||||
#dump 2 all image 1000 h2o-smart.*.jpg element element # zoom 1.4
|
||||
#dump_modify 2 pad 5 element O H
|
||||
|
||||
#dump 3 all movie 100 movie.mp4 element element # zoom 1.4
|
||||
#dump_modify 3 pad 5 element O H
|
||||
|
||||
run 10000
|
||||
PPPM initialization ...
|
||||
extracting TIP4P info from Pair style
|
||||
G vector (1/distance) = 0.352417
|
||||
grid = 10 10 10
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.0229722
|
||||
estimated relative force accuracy = 6.91802e-05
|
||||
using double precision FFTs
|
||||
3d grid and FFT values/proc = 3468 500
|
||||
Memory usage per processor = 13.829 Mbytes
|
||||
Step Temp PotEng KinEng TotEng
|
||||
0 300 -670.21264 170.80042 -499.41223
|
||||
100 290.62622 -664.95618 165.4636 -499.49258
|
||||
200 297.41006 -668.85033 169.32587 -499.52445
|
||||
300 305.07683 -670.08926 173.69083 -496.39843
|
||||
400 297.11048 -660.75391 169.15531 -491.5986
|
||||
500 307.19396 -671.82767 174.89619 -496.93149
|
||||
600 268.36604 -656.32235 152.7901 -503.53225
|
||||
700 271.3451 -658.6792 154.48619 -504.19302
|
||||
800 283.6159 -654.86696 161.47238 -493.39458
|
||||
900 295.4066 -655.55317 168.18523 -487.36794
|
||||
1000 325.36725 -671.99548 185.24287 -486.75261
|
||||
1100 307.57921 -661.18796 175.11553 -486.07244
|
||||
1200 294.09368 -663.56195 167.43774 -496.12421
|
||||
1300 284.1081 -658.9576 161.75261 -497.20499
|
||||
1400 297.09449 -672.08 169.14621 -502.93379
|
||||
1500 294.08366 -667.83813 167.43204 -500.40609
|
||||
1600 283.41095 -658.69002 161.35569 -497.33433
|
||||
1700 266.72675 -652.17689 151.8568 -500.32009
|
||||
1800 284.11152 -665.90232 161.75455 -504.14777
|
||||
1900 295.00703 -669.07696 167.95775 -501.11921
|
||||
2000 286.16635 -664.63252 162.92444 -501.70809
|
||||
2100 283.09707 -664.82636 161.17699 -503.64936
|
||||
2200 282.1225 -667.27283 160.62213 -506.6507
|
||||
2300 278.48023 -667.54864 158.54846 -509.00017
|
||||
2400 283.68359 -666.02167 161.51092 -504.51076
|
||||
2500 285.0694 -657.94904 162.29991 -495.64913
|
||||
2600 282.1023 -655.28463 160.61063 -494.674
|
||||
2700 294.69375 -651.3296 167.77938 -483.55021
|
||||
2800 296.53348 -657.16696 168.82681 -488.34015
|
||||
2900 288.72568 -658.98174 164.38155 -494.60019
|
||||
3000 291.30593 -661.20218 165.85058 -495.3516
|
||||
3100 294.56923 -658.71954 167.70849 -491.01105
|
||||
3200 287.91872 -657.09451 163.92212 -493.17239
|
||||
3300 315.70884 -658.37955 179.744 -478.63554
|
||||
3400 300.70872 -647.40117 171.20391 -476.19725
|
||||
3500 317.80728 -644.59007 180.93872 -463.65135
|
||||
3600 293.42867 -626.24901 167.05913 -459.18988
|
||||
3700 294.04489 -632.36234 167.40997 -464.95237
|
||||
3800 313.99457 -642.62858 178.76801 -463.86058
|
||||
3900 321.96877 -643.18611 183.308 -459.87811
|
||||
4000 307.80414 -638.51198 175.24358 -463.26839
|
||||
4100 306.46742 -631.99291 174.48254 -457.51037
|
||||
4200 297.95493 -625.59735 169.63609 -455.96127
|
||||
4300 311.77725 -629.02415 177.50561 -451.51854
|
||||
4400 321.12007 -639.20414 182.8248 -456.37934
|
||||
4500 305.83311 -639.85511 174.12141 -465.7337
|
||||
4600 280.0309 -626.77621 159.43131 -467.34489
|
||||
4700 299.91194 -646.01678 170.75028 -475.26649
|
||||
4800 314.30179 -655.43971 178.94292 -476.49679
|
||||
4900 296.41005 -648.52791 168.75653 -479.77138
|
||||
5000 317.18225 -664.63778 180.58287 -484.05491
|
||||
5100 297.61918 -653.87882 169.44493 -484.43389
|
||||
5200 301.09579 -656.31563 171.42429 -484.89135
|
||||
5300 276.84259 -632.08437 157.6161 -474.46827
|
||||
5400 284.49059 -633.16522 161.97037 -471.19485
|
||||
5500 304.31022 -638.47695 173.25437 -465.22257
|
||||
5600 305.31764 -644.82828 173.82793 -471.00035
|
||||
5700 299.58268 -655.88335 170.56282 -485.32053
|
||||
5800 321.96167 -659.01664 183.30396 -475.71269
|
||||
5900 316.28141 -660.23207 180.06999 -480.16208
|
||||
6000 309.56412 -660.55788 176.2456 -484.31228
|
||||
6100 330.02958 -678.57146 187.8973 -490.67417
|
||||
6200 303.74539 -661.04985 172.93279 -488.11706
|
||||
6300 307.74734 -658.31899 175.21125 -483.10774
|
||||
6400 286.18649 -643.75179 162.93591 -480.81588
|
||||
6500 289.44456 -649.15249 164.79084 -484.36165
|
||||
6600 298.55754 -647.04558 169.97917 -477.0664
|
||||
6700 283.95805 -655.73195 161.66717 -494.06477
|
||||
6800 280.42279 -653.63036 159.65443 -493.97593
|
||||
6900 271.83117 -649.79819 154.76292 -495.03527
|
||||
7000 280.45299 -654.38347 159.67162 -494.71185
|
||||
7100 296.81787 -653.83396 168.98872 -484.84524
|
||||
7200 290.67067 -645.72083 165.4889 -480.23193
|
||||
7300 295.56828 -663.74576 168.27729 -495.46847
|
||||
7400 291.53853 -666.33819 165.98301 -500.35518
|
||||
7500 279.92515 -654.38809 159.37111 -495.01698
|
||||
7600 257.38847 -642.65325 146.54019 -496.11306
|
||||
7700 277.50516 -653.66423 157.99332 -495.6709
|
||||
7800 311.52678 -672.32432 177.36301 -494.9613
|
||||
7900 298.23749 -660.82827 169.79696 -491.03131
|
||||
8000 307.29237 -666.78322 174.95222 -491.831
|
||||
8100 313.63507 -663.57608 178.56333 -485.01274
|
||||
8200 296.97756 -664.0781 169.07964 -494.99846
|
||||
8300 296.67648 -675.06782 168.90822 -506.1596
|
||||
8400 285.95501 -670.79975 162.80411 -507.99564
|
||||
8500 283.47207 -667.97661 161.39049 -506.58612
|
||||
8600 269.45464 -660.64217 153.40988 -507.23229
|
||||
8700 260.20768 -662.98385 148.14527 -514.83858
|
||||
8800 291.86372 -679.90597 166.16815 -513.73782
|
||||
8900 300.0625 -680.41871 170.836 -509.58271
|
||||
9000 310.75541 -677.23429 176.92384 -500.31045
|
||||
9100 290.3936 -663.51571 165.33116 -498.18455
|
||||
9200 335.88148 -681.97626 191.22899 -490.74727
|
||||
9300 274.72824 -648.88125 156.41233 -492.46892
|
||||
9400 266.86084 -644.89957 151.93314 -492.96643
|
||||
9500 282.71448 -658.10319 160.95917 -497.14402
|
||||
9600 286.78087 -661.06015 163.2743 -497.78584
|
||||
9700 280.54912 -648.27141 159.72635 -488.54506
|
||||
9800 314.25211 -655.39099 178.91464 -476.47636
|
||||
9900 306.26043 -643.12511 174.3647 -468.76042
|
||||
10000 323.66711 -662.08608 184.27492 -477.81115
|
||||
|
||||
Loop time of 11.8044 on 2 procs for 10000 steps with 192 atoms
|
||||
97.0% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
Performance: 36.596 ns/day 0.656 hours/ns 847.141 timesteps/s
|
||||
|
||||
MPI task timings breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 6.0343 | 6.2649 | 6.4955 | 9.2 | 53.07
|
||||
Bond | 0.046165 | 0.048247 | 0.050328 | 0.9 | 0.41
|
||||
Kspace | 1.7227 | 1.947 | 2.1712 | 16.1 | 16.49
|
||||
Neigh | 0.094508 | 0.094514 | 0.09452 | 0.0 | 0.80
|
||||
Comm | 0.52919 | 0.54233 | 0.55547 | 1.8 | 4.59
|
||||
Output | 0.0018249 | 0.0028317 | 0.0038385 | 1.9 | 0.02
|
||||
Modify | 2.7063 | 2.7612 | 2.8162 | 3.3 | 23.39
|
||||
Other | | 0.1434 | | | 1.21
|
||||
|
||||
Nlocal: 96 ave 99 max 93 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 2799 ave 2832 max 2766 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 21917.5 ave 22938 max 20897 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 43835
|
||||
Ave neighs/atom = 228.307
|
||||
Ave special neighs/atom = 2
|
||||
Neighbor list builds = 116
|
||||
Dangerous builds = 0
|
||||
|
||||
7
examples/PACKAGES/gle/qt-300k.A
Normal file
7
examples/PACKAGES/gle/qt-300k.A
Normal file
@ -0,0 +1,7 @@
|
||||
3.904138445158e-4 4.681059722010e-2 3.079778738058e-2 4.428079381336e-2 5.057825203477e-2 2.591193419597e-2 1.513907125942e-2
|
||||
-4.789343294190e-2 2.037551040972e-2 6.597801861779e-2 -8.528273506602e-3 -2.230839572773e-3 6.593086307870e-3 -6.653653981891e-2
|
||||
-2.905096373618e-2 -6.597801861779e-2 2.086885297843e-2 1.145471984072e-2 3.111465343867e-2 1.101562087523e-2 -3.264959166486e-2
|
||||
-4.435072214164e-2 8.528273506602e-3 -1.145471984072e-2 2.386233403354e-2 8.792083035892e-4 2.994937741424e-2 1.530348823334e-2
|
||||
-4.916924816292e-2 2.230839572773e-3 -3.111465343867e-2 -8.792083035892e-4 2.606519350778e-2 -3.458690409590e-2 9.744362519913e-2
|
||||
-1.301834364438e-2 -6.593086307870e-3 -1.101562087523e-2 -2.994937741424e-2 3.458690409590e-2 2.365664840227e-1 -3.253589816948e-1
|
||||
-3.003491620426e-2 6.653653981891e-2 3.264959166486e-2 -1.530348823334e-2 -9.744362519913e-2 3.253589816948e-1 3.833684611452e-1
|
||||
7
examples/PACKAGES/gle/qt-300k.C
Normal file
7
examples/PACKAGES/gle/qt-300k.C
Normal file
@ -0,0 +1,7 @@
|
||||
2.999985914100e+2 5.937593337000e+0 2.144376751500e+2 5.883055908000e+1 -1.119803766000e+2 -6.793381764000e+1 1.379789732400e+1
|
||||
5.937593337000e+0 3.781851303000e+2 -5.794518522000e+1 -2.178772681500e+2 -1.649310659100e+2 -6.557113452000e+1 3.833830743000e+1
|
||||
2.144376751500e+2 -5.794518522000e+1 7.325759985000e+2 2.188507713000e+2 -3.704586531000e+2 -3.385193865000e+1 -4.827706758000e+0
|
||||
5.883055908000e+1 -2.178772681500e+2 2.188507713000e+2 6.960431520000e+2 -3.630171093000e+2 1.702940985000e+2 -6.073265904000e+1
|
||||
-1.119803766000e+2 -1.649310659100e+2 -3.704586531000e+2 -3.630171093000e+2 1.437872295000e+3 1.124747403900e+2 3.533754279000e+0
|
||||
-6.793381764000e+1 -6.557113452000e+1 -3.385193865000e+1 1.702940985000e+2 1.124747403900e+2 1.489339230300e+3 -1.607601813300e+2
|
||||
1.379789732400e+1 3.833830743000e+1 -4.827706758000e+0 -6.073265904000e+1 3.533754279000e+0 -1.607601813300e+2 4.445083650000e+2
|
||||
7
examples/PACKAGES/gle/smart.A
Normal file
7
examples/PACKAGES/gle/smart.A
Normal file
@ -0,0 +1,7 @@
|
||||
4.247358737218e-3 3.231404593065e-2 -9.715629522215e-3 8.199488441225e-3 7.288427565896e-3 -3.634229949055e-3 -3.294395982200e-3
|
||||
4.887738278128e-2 5.978602802893e-1 -2.079222967202e-1 1.088740438247e-1 4.666954324786e-2 -1.334147134493e-2 -3.914996645811e-2
|
||||
4.015863091190e-2 2.079222967202e-1 1.645970119444e-1 8.351952991453e-2 5.114740085468e-2 1.217862237677e-2 -4.506711205974e-2
|
||||
-7.988115185559e-3 -1.088740438247e-1 -8.351952991453e-2 4.726009106840e-4 3.048388792335e-2 -1.182268544760e-2 4.862010553750e-3
|
||||
-7.287991634294e-3 -4.666954324786e-2 -5.114740085468e-2 -3.048388792335e-2 5.503167644558e-6 -1.852347991021e-2 1.430002486694e-2
|
||||
3.630267324412e-3 1.334147134493e-2 -1.217862237677e-2 1.182268544760e-2 1.852347991021e-2 8.684650261894e-7 -3.576117734950e-3
|
||||
3.294286772414e-3 3.914996645811e-2 4.506711205974e-2 -4.862010553750e-3 -1.430002486694e-2 3.576117734950e-3 2.821060581893e-9
|
||||
Reference in New Issue
Block a user