added test example input for AIREBO.
This commit is contained in:
Axel Kohlmeyer
37592
examples/USER/openmp/CH.airebo
Normal file
37592
examples/USER/openmp/CH.airebo
Normal file
File diff suppressed because it is too large
Load Diff
963
examples/USER/openmp/data.bucky-swcnt
Normal file
963
examples/USER/openmp/data.bucky-swcnt
Normal file
@ -0,0 +1,963 @@
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LAMMPS data file. CGCMM style. generated by VMD/TopoTools v1.1 on Fri May 28 12:03:20 EDT 2010
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940 atoms
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0 bonds
|
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0 angles
|
||||
0 dihedrals
|
||||
0 impropers
|
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2 atom types
|
||||
0 bond types
|
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0 angle types
|
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0 dihedral types
|
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0 improper types
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-40.000412 39.999588 xlo xhi
|
||||
-21.768009 38.231991 ylo yhi
|
||||
-6.000000 6.000000 zlo zhi
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|
||||
Masses
|
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|
||||
1 12.010000 # CA
|
||||
2 12.010000 # CF
|
||||
|
||||
Atoms
|
||||
|
||||
1 1 -18.723000 17.205002 -3.343000 # CA
|
||||
2 1 -17.277000 17.205002 -3.343000 # CA
|
||||
3 1 -16.830000 18.580002 -3.343000 # CA
|
||||
4 1 -18.000000 19.430000 -3.343000 # CA
|
||||
5 1 -19.170000 18.580002 -3.343000 # CA
|
||||
6 1 -20.320999 18.954002 -2.595000 # CA
|
||||
7 1 -19.434000 16.225998 -2.595000 # CA
|
||||
8 1 -16.566000 16.225998 -2.595000 # CA
|
||||
9 1 -15.679000 18.954002 -2.595000 # CA
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||||
10 1 -18.000000 20.639999 -2.595000 # CA
|
||||
11 1 -15.396000 16.606003 -1.835000 # CA
|
||||
12 1 -14.956000 17.959000 -1.835000 # CA
|
||||
13 1 -15.679000 20.183998 -1.835000 # CA
|
||||
14 1 -16.830000 21.019997 -1.835000 # CA
|
||||
15 1 -19.170000 21.019997 -1.835000 # CA
|
||||
16 1 -20.320999 20.183998 -1.835000 # CA
|
||||
17 1 -21.044001 17.959000 -1.835000 # CA
|
||||
18 1 -20.604000 16.606003 -1.835000 # CA
|
||||
19 1 -18.711000 15.231003 -1.835000 # CA
|
||||
20 1 -17.289000 15.231003 -1.835000 # CA
|
||||
21 1 -19.434000 14.996002 -0.605000 # CA
|
||||
22 1 -20.604000 15.846001 -0.605000 # CA
|
||||
23 1 -16.566000 14.996002 -0.605000 # CA
|
||||
24 1 -15.396000 15.846001 -0.605000 # CA
|
||||
25 1 -14.509000 18.573997 -0.605000 # CA
|
||||
26 1 -14.956000 19.948997 -0.605000 # CA
|
||||
27 1 -17.277000 21.635002 -0.605000 # CA
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||||
28 1 -18.723000 21.635002 -0.605000 # CA
|
||||
29 1 -21.044001 19.948997 -0.605000 # CA
|
||||
30 1 -21.490999 18.573997 -0.605000 # CA
|
||||
31 1 -18.723000 14.764999 0.605000 # CA
|
||||
32 1 -17.277000 14.764999 0.605000 # CA
|
||||
33 1 -14.956000 16.450996 0.605000 # CA
|
||||
34 1 -14.509000 17.825996 0.605000 # CA
|
||||
35 1 -15.396000 20.554001 0.605000 # CA
|
||||
36 1 -16.566000 21.403999 0.605000 # CA
|
||||
37 1 -20.604000 20.554001 0.605000 # CA
|
||||
38 1 -19.434000 21.403999 0.605000 # CA
|
||||
39 1 -21.044001 16.450996 0.605000 # CA
|
||||
40 1 -21.490999 17.825996 0.605000 # CA
|
||||
41 1 -16.830000 15.379997 1.835000 # CA
|
||||
42 1 -15.679000 16.216003 1.835000 # CA
|
||||
43 1 -20.320999 16.216003 1.835000 # CA
|
||||
44 1 -19.170000 15.379997 1.835000 # CA
|
||||
45 1 -21.044001 18.441002 1.835000 # CA
|
||||
46 1 -20.604000 19.793999 1.835000 # CA
|
||||
47 1 -18.711000 21.168999 1.835000 # CA
|
||||
48 1 -17.289000 21.168999 1.835000 # CA
|
||||
49 1 -14.956000 18.441002 1.835000 # CA
|
||||
50 1 -15.396000 19.793999 1.835000 # CA
|
||||
51 1 -18.000000 15.760002 2.596000 # CA
|
||||
52 1 -20.320999 17.445999 2.596000 # CA
|
||||
53 1 -19.434000 20.174004 2.596000 # CA
|
||||
54 1 -16.566000 20.174004 2.596000 # CA
|
||||
55 1 -15.679000 17.445999 2.596000 # CA
|
||||
56 1 -18.723000 19.195000 3.344000 # CA
|
||||
57 1 -17.277000 19.195000 3.344000 # CA
|
||||
58 1 -16.830000 17.820000 3.344000 # CA
|
||||
59 1 -18.000000 16.970001 3.344000 # CA
|
||||
60 1 -19.170000 17.820000 3.344000 # CA
|
||||
61 1 -6.723000 17.205002 -3.343000 # CA
|
||||
62 1 -5.277000 17.205002 -3.343000 # CA
|
||||
63 1 -4.830000 18.580002 -3.343000 # CA
|
||||
64 1 -6.000000 19.430000 -3.343000 # CA
|
||||
65 1 -7.170000 18.580002 -3.343000 # CA
|
||||
66 1 -8.321000 18.954002 -2.595000 # CA
|
||||
67 1 -7.434000 16.225998 -2.595000 # CA
|
||||
68 1 -4.566000 16.225998 -2.595000 # CA
|
||||
69 1 -3.679000 18.954002 -2.595000 # CA
|
||||
70 1 -6.000000 20.639999 -2.595000 # CA
|
||||
71 1 -3.396000 16.606003 -1.835000 # CA
|
||||
72 1 -2.956000 17.959000 -1.835000 # CA
|
||||
73 1 -3.679000 20.183998 -1.835000 # CA
|
||||
74 1 -4.830000 21.019997 -1.835000 # CA
|
||||
75 1 -7.170000 21.019997 -1.835000 # CA
|
||||
76 1 -8.321000 20.183998 -1.835000 # CA
|
||||
77 1 -9.044000 17.959000 -1.835000 # CA
|
||||
78 1 -8.604000 16.606003 -1.835000 # CA
|
||||
79 1 -6.711000 15.231003 -1.835000 # CA
|
||||
80 1 -5.289000 15.231003 -1.835000 # CA
|
||||
81 1 -7.434000 14.996002 -0.605000 # CA
|
||||
82 1 -8.604000 15.846001 -0.605000 # CA
|
||||
83 1 -4.566000 14.996002 -0.605000 # CA
|
||||
84 1 -3.396000 15.846001 -0.605000 # CA
|
||||
85 1 -2.509000 18.573997 -0.605000 # CA
|
||||
86 1 -2.956000 19.948997 -0.605000 # CA
|
||||
87 1 -5.277000 21.635002 -0.605000 # CA
|
||||
88 1 -6.723000 21.635002 -0.605000 # CA
|
||||
89 1 -9.044000 19.948997 -0.605000 # CA
|
||||
90 1 -9.491000 18.573997 -0.605000 # CA
|
||||
91 1 -6.723000 14.764999 0.605000 # CA
|
||||
92 1 -5.277000 14.764999 0.605000 # CA
|
||||
93 1 -2.956000 16.450996 0.605000 # CA
|
||||
94 1 -2.509000 17.825996 0.605000 # CA
|
||||
95 1 -3.396000 20.554001 0.605000 # CA
|
||||
96 1 -4.566000 21.403999 0.605000 # CA
|
||||
97 1 -8.604000 20.554001 0.605000 # CA
|
||||
98 1 -7.434000 21.403999 0.605000 # CA
|
||||
99 1 -9.044000 16.450996 0.605000 # CA
|
||||
100 1 -9.491000 17.825996 0.605000 # CA
|
||||
101 1 -4.830000 15.379997 1.835000 # CA
|
||||
102 1 -3.679000 16.216003 1.835000 # CA
|
||||
103 1 -8.321000 16.216003 1.835000 # CA
|
||||
104 1 -7.170000 15.379997 1.835000 # CA
|
||||
105 1 -9.044000 18.441002 1.835000 # CA
|
||||
106 1 -8.604000 19.793999 1.835000 # CA
|
||||
107 1 -6.711000 21.168999 1.835000 # CA
|
||||
108 1 -5.289000 21.168999 1.835000 # CA
|
||||
109 1 -2.956000 18.441002 1.835000 # CA
|
||||
110 1 -3.396000 19.793999 1.835000 # CA
|
||||
111 1 -6.000000 15.760002 2.596000 # CA
|
||||
112 1 -8.321000 17.445999 2.596000 # CA
|
||||
113 1 -7.434000 20.174004 2.596000 # CA
|
||||
114 1 -4.566000 20.174004 2.596000 # CA
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||||
115 1 -3.679000 17.445999 2.596000 # CA
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||||
116 1 -6.723000 19.195000 3.344000 # CA
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||||
117 1 -5.277000 19.195000 3.344000 # CA
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||||
118 1 -4.830000 17.820000 3.344000 # CA
|
||||
119 1 -6.000000 16.970001 3.344000 # CA
|
||||
120 1 -7.170000 17.820000 3.344000 # CA
|
||||
121 1 5.277000 17.205002 -3.343000 # CA
|
||||
122 1 6.723000 17.205002 -3.343000 # CA
|
||||
123 1 7.170000 18.580002 -3.343000 # CA
|
||||
124 1 6.000000 19.430000 -3.343000 # CA
|
||||
125 1 4.830000 18.580002 -3.343000 # CA
|
||||
126 1 3.679000 18.954002 -2.595000 # CA
|
||||
127 1 4.566000 16.225998 -2.595000 # CA
|
||||
128 1 7.434000 16.225998 -2.595000 # CA
|
||||
129 1 8.321000 18.954002 -2.595000 # CA
|
||||
130 1 6.000000 20.639999 -2.595000 # CA
|
||||
131 1 8.604000 16.606003 -1.835000 # CA
|
||||
132 1 9.044000 17.959000 -1.835000 # CA
|
||||
133 1 8.321000 20.183998 -1.835000 # CA
|
||||
134 1 7.170000 21.019997 -1.835000 # CA
|
||||
135 1 4.830000 21.019997 -1.835000 # CA
|
||||
136 1 3.679000 20.183998 -1.835000 # CA
|
||||
137 1 2.956000 17.959000 -1.835000 # CA
|
||||
138 1 3.396000 16.606003 -1.835000 # CA
|
||||
139 1 5.289000 15.231003 -1.835000 # CA
|
||||
140 1 6.711000 15.231003 -1.835000 # CA
|
||||
141 1 4.566000 14.996002 -0.605000 # CA
|
||||
142 1 3.396000 15.846001 -0.605000 # CA
|
||||
143 1 7.434000 14.996002 -0.605000 # CA
|
||||
144 1 8.604000 15.846001 -0.605000 # CA
|
||||
145 1 9.491000 18.573997 -0.605000 # CA
|
||||
146 1 9.044000 19.948997 -0.605000 # CA
|
||||
147 1 6.723000 21.635002 -0.605000 # CA
|
||||
148 1 5.277000 21.635002 -0.605000 # CA
|
||||
149 1 2.956000 19.948997 -0.605000 # CA
|
||||
150 1 2.509000 18.573997 -0.605000 # CA
|
||||
151 1 5.277000 14.764999 0.605000 # CA
|
||||
152 1 6.723000 14.764999 0.605000 # CA
|
||||
153 1 9.044000 16.450996 0.605000 # CA
|
||||
154 1 9.491000 17.825996 0.605000 # CA
|
||||
155 1 8.604000 20.554001 0.605000 # CA
|
||||
156 1 7.434000 21.403999 0.605000 # CA
|
||||
157 1 3.396000 20.554001 0.605000 # CA
|
||||
158 1 4.566000 21.403999 0.605000 # CA
|
||||
159 1 2.956000 16.450996 0.605000 # CA
|
||||
160 1 2.509000 17.825996 0.605000 # CA
|
||||
161 1 7.170000 15.379997 1.835000 # CA
|
||||
162 1 8.321000 16.216003 1.835000 # CA
|
||||
163 1 3.679000 16.216003 1.835000 # CA
|
||||
164 1 4.830000 15.379997 1.835000 # CA
|
||||
165 1 2.956000 18.441002 1.835000 # CA
|
||||
166 1 3.396000 19.793999 1.835000 # CA
|
||||
167 1 5.289000 21.168999 1.835000 # CA
|
||||
168 1 6.711000 21.168999 1.835000 # CA
|
||||
169 1 9.044000 18.441002 1.835000 # CA
|
||||
170 1 8.604000 19.793999 1.835000 # CA
|
||||
171 1 6.000000 15.760002 2.596000 # CA
|
||||
172 1 3.679000 17.445999 2.596000 # CA
|
||||
173 1 4.566000 20.174004 2.596000 # CA
|
||||
174 1 7.434000 20.174004 2.596000 # CA
|
||||
175 1 8.321000 17.445999 2.596000 # CA
|
||||
176 1 5.277000 19.195000 3.344000 # CA
|
||||
177 1 6.723000 19.195000 3.344000 # CA
|
||||
178 1 7.170000 17.820000 3.344000 # CA
|
||||
179 1 6.000000 16.970001 3.344000 # CA
|
||||
180 1 4.830000 17.820000 3.344000 # CA
|
||||
181 1 17.277000 17.205002 -3.343000 # CA
|
||||
182 1 18.723000 17.205002 -3.343000 # CA
|
||||
183 1 19.170000 18.580002 -3.343000 # CA
|
||||
184 1 18.000000 19.430000 -3.343000 # CA
|
||||
185 1 16.830000 18.580002 -3.343000 # CA
|
||||
186 1 15.679000 18.954002 -2.595000 # CA
|
||||
187 1 16.566000 16.225998 -2.595000 # CA
|
||||
188 1 19.434000 16.225998 -2.595000 # CA
|
||||
189 1 20.320999 18.954002 -2.595000 # CA
|
||||
190 1 18.000000 20.639999 -2.595000 # CA
|
||||
191 1 20.604000 16.606003 -1.835000 # CA
|
||||
192 1 21.044001 17.959000 -1.835000 # CA
|
||||
193 1 20.320999 20.183998 -1.835000 # CA
|
||||
194 1 19.170000 21.019997 -1.835000 # CA
|
||||
195 1 16.830000 21.019997 -1.835000 # CA
|
||||
196 1 15.679000 20.183998 -1.835000 # CA
|
||||
197 1 14.956000 17.959000 -1.835000 # CA
|
||||
198 1 15.396000 16.606003 -1.835000 # CA
|
||||
199 1 17.289000 15.231003 -1.835000 # CA
|
||||
200 1 18.711000 15.231003 -1.835000 # CA
|
||||
201 1 16.566000 14.996002 -0.605000 # CA
|
||||
202 1 15.396000 15.846001 -0.605000 # CA
|
||||
203 1 19.434000 14.996002 -0.605000 # CA
|
||||
204 1 20.604000 15.846001 -0.605000 # CA
|
||||
205 1 21.490999 18.573997 -0.605000 # CA
|
||||
206 1 21.044001 19.948997 -0.605000 # CA
|
||||
207 1 18.723000 21.635002 -0.605000 # CA
|
||||
208 1 17.277000 21.635002 -0.605000 # CA
|
||||
209 1 14.956000 19.948997 -0.605000 # CA
|
||||
210 1 14.509000 18.573997 -0.605000 # CA
|
||||
211 1 17.277000 14.764999 0.605000 # CA
|
||||
212 1 18.723000 14.764999 0.605000 # CA
|
||||
213 1 21.044001 16.450996 0.605000 # CA
|
||||
214 1 21.490999 17.825996 0.605000 # CA
|
||||
215 1 20.604000 20.554001 0.605000 # CA
|
||||
216 1 19.434000 21.403999 0.605000 # CA
|
||||
217 1 15.396000 20.554001 0.605000 # CA
|
||||
218 1 16.566000 21.403999 0.605000 # CA
|
||||
219 1 14.956000 16.450996 0.605000 # CA
|
||||
220 1 14.509000 17.825996 0.605000 # CA
|
||||
221 1 19.170000 15.379997 1.835000 # CA
|
||||
222 1 20.320999 16.216003 1.835000 # CA
|
||||
223 1 15.679000 16.216003 1.835000 # CA
|
||||
224 1 16.830000 15.379997 1.835000 # CA
|
||||
225 1 14.956000 18.441002 1.835000 # CA
|
||||
226 1 15.396000 19.793999 1.835000 # CA
|
||||
227 1 17.289000 21.168999 1.835000 # CA
|
||||
228 1 18.711000 21.168999 1.835000 # CA
|
||||
229 1 21.044001 18.441002 1.835000 # CA
|
||||
230 1 20.604000 19.793999 1.835000 # CA
|
||||
231 1 18.000000 15.760002 2.596000 # CA
|
||||
232 1 15.679000 17.445999 2.596000 # CA
|
||||
233 1 16.566000 20.174004 2.596000 # CA
|
||||
234 1 19.434000 20.174004 2.596000 # CA
|
||||
235 1 20.320999 17.445999 2.596000 # CA
|
||||
236 1 17.277000 19.195000 3.344000 # CA
|
||||
237 1 18.723000 19.195000 3.344000 # CA
|
||||
238 1 19.170000 17.820000 3.344000 # CA
|
||||
239 1 18.000000 16.970001 3.344000 # CA
|
||||
240 1 16.830000 17.820000 3.344000 # CA
|
||||
241 1 -19.026766 5.150200 0.463526 # CA
|
||||
242 1 -18.758787 4.841286 1.816965 # CA
|
||||
243 1 -17.418905 4.658928 2.243620 # CA
|
||||
244 1 -17.150930 3.894150 3.402213 # CA
|
||||
245 1 -21.438559 5.087921 0.923321 # CA
|
||||
246 1 -21.170580 4.658928 2.243620 # CA
|
||||
247 1 -19.830694 4.439056 2.652211 # CA
|
||||
248 1 -19.562719 3.573494 3.737585 # CA
|
||||
249 1 -18.222837 3.224075 4.042864 # CA
|
||||
250 1 -17.954859 2.032341 4.754894 # CA
|
||||
251 2 -23.850348 4.984665 1.375681 # CF
|
||||
252 2 -23.582373 4.439056 2.652211 # CF
|
||||
253 1 -22.242487 4.183441 3.039448 # CA
|
||||
254 1 -21.974512 3.224075 4.042864 # CA
|
||||
255 1 -20.634626 2.848701 4.315593 # CA
|
||||
256 1 -20.366652 1.597931 4.917930 # CA
|
||||
257 1 -19.026766 1.150658 5.041369 # CA
|
||||
258 1 -18.758787 -0.231995 5.165811 # CA
|
||||
259 1 -17.418905 -0.694122 5.124218 # CA
|
||||
260 1 -17.150930 -2.032341 4.754894 # CA
|
||||
261 2 -27.870001 5.171021 0.000000 # CF
|
||||
262 2 -27.602026 4.984665 1.375681 # CF
|
||||
263 2 -26.262140 4.841286 1.816965 # CF
|
||||
264 2 -25.994162 4.183441 3.039448 # CF
|
||||
265 2 -24.654280 3.894150 3.402213 # CF
|
||||
266 2 -24.386301 2.848701 4.315593 # CF
|
||||
267 2 -23.046419 2.450386 4.553575 # CF
|
||||
268 1 -22.778440 1.150658 5.041369 # CA
|
||||
269 1 -21.438559 0.694122 5.124218 # CA
|
||||
270 1 -21.170580 -0.694122 5.124218 # CA
|
||||
271 1 -19.830694 -1.150658 5.041369 # CA
|
||||
272 1 -19.562719 -2.450386 4.553575 # CA
|
||||
273 1 -18.222837 -2.848701 4.315593 # CA
|
||||
274 1 -17.954859 -3.894142 3.402213 # CA
|
||||
275 2 -27.066069 3.573494 3.737585 # CF
|
||||
276 2 -26.798094 2.450386 4.553575 # CF
|
||||
277 2 -25.458208 2.032341 4.754894 # CF
|
||||
278 2 -25.190233 0.694122 5.124218 # CF
|
||||
279 2 -23.850348 0.231995 5.165811 # CF
|
||||
280 2 -23.582373 -1.150658 5.041369 # CF
|
||||
281 1 -22.242487 -1.597931 4.917930 # CA
|
||||
282 1 -21.974512 -2.848701 4.315593 # CA
|
||||
283 1 -20.634626 -3.224075 4.042864 # CA
|
||||
284 1 -20.366652 -4.183441 3.039448 # CA
|
||||
285 1 -19.026766 -4.439056 2.652211 # CA
|
||||
286 1 -18.758787 -4.984665 1.375681 # CA
|
||||
287 1 -17.418905 -5.087921 0.923321 # CA
|
||||
288 1 -17.150930 -5.150200 -0.463526 # CA
|
||||
289 2 -27.870001 1.597931 4.917930 # CF
|
||||
290 2 -27.602026 0.231995 5.165811 # CF
|
||||
291 2 -26.262140 -0.231995 5.165811 # CF
|
||||
292 2 -25.994162 -1.597931 4.917930 # CF
|
||||
293 2 -24.654280 -2.032341 4.754894 # CF
|
||||
294 2 -24.386301 -3.224075 4.042864 # CF
|
||||
295 2 -23.046419 -3.573494 3.737585 # CF
|
||||
296 1 -22.778440 -4.439056 2.652211 # CA
|
||||
297 1 -21.438559 -4.658928 2.243620 # CA
|
||||
298 1 -21.170580 -5.087921 0.923321 # CA
|
||||
299 1 -19.830694 -5.150200 0.463526 # CA
|
||||
300 1 -19.562719 -5.087921 -0.923321 # CA
|
||||
301 1 -18.222837 -4.984665 -1.375681 # CA
|
||||
302 1 -17.954859 -4.439056 -2.652211 # CA
|
||||
303 2 -27.066069 -2.450386 4.553575 # CF
|
||||
304 2 -26.798094 -3.573494 3.737585 # CF
|
||||
305 2 -25.458208 -3.894142 3.402213 # CF
|
||||
306 2 -25.190233 -4.658928 2.243620 # CF
|
||||
307 2 -23.850348 -4.841286 1.816965 # CF
|
||||
308 2 -23.582373 -5.150200 0.463526 # CF
|
||||
309 1 -22.242487 -5.171021 0.000000 # CA
|
||||
310 1 -21.974512 -4.984665 -1.375681 # CA
|
||||
311 1 -20.634626 -4.841286 -1.816965 # CA
|
||||
312 1 -20.366652 -4.183441 -3.039448 # CA
|
||||
313 1 -19.026766 -3.894142 -3.402213 # CA
|
||||
314 1 -18.758787 -2.848701 -4.315593 # CA
|
||||
315 1 -17.418905 -2.450386 -4.553575 # CA
|
||||
316 1 -17.150930 -1.150658 -5.041369 # CA
|
||||
317 2 -27.870001 -4.183441 3.039448 # CF
|
||||
318 2 -27.602026 -4.841286 1.816965 # CF
|
||||
319 2 -26.262140 -4.984665 1.375681 # CF
|
||||
320 2 -25.994162 -5.171021 0.000000 # CF
|
||||
321 2 -24.654280 -5.150200 -0.463526 # CF
|
||||
322 2 -24.386301 -4.841286 -1.816965 # CF
|
||||
323 2 -23.046419 -4.658928 -2.243620 # CF
|
||||
324 1 -22.778440 -3.894142 -3.402213 # CA
|
||||
325 1 -21.438559 -3.573494 -3.737585 # CA
|
||||
326 1 -21.170580 -2.450386 -4.553575 # CA
|
||||
327 1 -19.830694 -2.032341 -4.754894 # CA
|
||||
328 1 -19.562719 -0.694122 -5.124218 # CA
|
||||
329 1 -18.222837 -0.231995 -5.165811 # CA
|
||||
330 1 -17.954859 1.150658 -5.041369 # CA
|
||||
331 2 -27.066069 -5.087921 -0.923321 # CF
|
||||
332 2 -26.798094 -4.658928 -2.243620 # CF
|
||||
333 2 -25.458208 -4.439056 -2.652211 # CF
|
||||
334 2 -25.190233 -3.573494 -3.737585 # CF
|
||||
335 2 -23.850348 -3.224075 -4.042864 # CF
|
||||
336 2 -23.582373 -2.032341 -4.754894 # CF
|
||||
337 1 -22.242487 -1.597931 -4.917930 # CA
|
||||
338 1 -21.974512 -0.231995 -5.165811 # CA
|
||||
339 1 -20.634626 0.231995 -5.165811 # CA
|
||||
340 1 -20.366652 1.597931 -4.917930 # CA
|
||||
341 1 -19.026766 2.032341 -4.754894 # CA
|
||||
342 1 -18.758787 3.224075 -4.042864 # CA
|
||||
343 1 -17.418905 3.573494 -3.737585 # CA
|
||||
344 1 -17.150930 4.439056 -2.652211 # CA
|
||||
345 2 -27.870001 -4.183441 -3.039448 # CF
|
||||
346 2 -27.602026 -3.224075 -4.042864 # CF
|
||||
347 2 -26.262140 -2.848701 -4.315593 # CF
|
||||
348 2 -25.994162 -1.597931 -4.917930 # CF
|
||||
349 2 -24.654280 -1.150658 -5.041369 # CF
|
||||
350 2 -24.386301 0.231995 -5.165811 # CF
|
||||
351 2 -23.046419 0.694122 -5.124218 # CF
|
||||
352 1 -22.778440 2.032341 -4.754894 # CA
|
||||
353 1 -21.438559 2.450386 -4.553575 # CA
|
||||
354 1 -21.170580 3.573494 -3.737585 # CA
|
||||
355 1 -19.830694 3.894150 -3.402213 # CA
|
||||
356 1 -19.562719 4.658928 -2.243620 # CA
|
||||
357 1 -18.222837 4.841286 -1.816965 # CA
|
||||
358 1 -17.954859 5.150200 -0.463526 # CA
|
||||
359 2 -27.066069 -0.694122 -5.124218 # CF
|
||||
360 2 -26.798094 0.694122 -5.124218 # CF
|
||||
361 2 -25.458208 1.150658 -5.041369 # CF
|
||||
362 2 -25.190233 2.450386 -4.553575 # CF
|
||||
363 2 -23.850348 2.848701 -4.315593 # CF
|
||||
364 2 -23.582373 3.894150 -3.402213 # CF
|
||||
365 1 -22.242487 4.183441 -3.039448 # CA
|
||||
366 1 -21.974512 4.841286 -1.816965 # CA
|
||||
367 1 -20.634626 4.984665 -1.375681 # CA
|
||||
368 1 -20.366652 5.171021 0.000000 # CA
|
||||
369 2 -27.870001 1.597931 -4.917930 # CF
|
||||
370 2 -27.602026 2.848701 -4.315593 # CF
|
||||
371 2 -26.262140 3.224075 -4.042864 # CF
|
||||
372 2 -25.994162 4.183441 -3.039448 # CF
|
||||
373 2 -24.654280 4.439056 -2.652211 # CF
|
||||
374 2 -24.386301 4.984665 -1.375681 # CF
|
||||
375 2 -23.046419 5.087921 -0.923321 # CF
|
||||
376 1 -22.778440 5.150200 0.463526 # CA
|
||||
377 2 -27.066069 4.658928 -2.243620 # CF
|
||||
378 2 -26.798094 5.087921 -0.923321 # CF
|
||||
379 2 -25.458208 5.150200 -0.463526 # CF
|
||||
380 2 -25.190233 5.087921 0.923321 # CF
|
||||
381 1 -7.771739 5.150200 0.463526 # CA
|
||||
382 1 -7.503762 4.841286 1.816965 # CA
|
||||
383 1 -6.163879 4.658928 2.243620 # CA
|
||||
384 1 -5.895902 3.894150 3.402213 # CA
|
||||
385 1 -10.183530 5.087921 0.923321 # CA
|
||||
386 1 -9.915555 4.658928 2.243620 # CA
|
||||
387 1 -8.575669 4.439056 2.652211 # CA
|
||||
388 1 -8.307693 3.573494 3.737585 # CA
|
||||
389 1 -6.967809 3.224075 4.042864 # CA
|
||||
390 1 -6.699832 2.032341 4.754894 # CA
|
||||
391 1 -12.595323 4.984665 1.375681 # CA
|
||||
392 1 -12.327344 4.439056 2.652211 # CA
|
||||
393 1 -10.987462 4.183441 3.039448 # CA
|
||||
394 1 -10.719482 3.224075 4.042864 # CA
|
||||
395 1 -9.379600 2.848701 4.315593 # CA
|
||||
396 1 -9.111623 1.597931 4.917930 # CA
|
||||
397 1 -7.771739 1.150658 5.041369 # CA
|
||||
398 1 -7.503762 -0.231995 5.165811 # CA
|
||||
399 1 -6.163879 -0.694122 5.124218 # CA
|
||||
400 1 -5.895902 -2.032341 4.754894 # CA
|
||||
401 1 -16.614973 5.171021 0.000000 # CA
|
||||
402 1 -16.346998 4.984665 1.375681 # CA
|
||||
403 1 -15.007112 4.841286 1.816965 # CA
|
||||
404 1 -14.739137 4.183441 3.039448 # CA
|
||||
405 1 -13.399251 3.894150 3.402213 # CA
|
||||
406 1 -13.131276 2.848701 4.315593 # CA
|
||||
407 1 -11.791390 2.450386 4.553575 # CA
|
||||
408 1 -11.523412 1.150658 5.041369 # CA
|
||||
409 1 -10.183530 0.694122 5.124218 # CA
|
||||
410 1 -9.915555 -0.694122 5.124218 # CA
|
||||
411 1 -8.575669 -1.150658 5.041369 # CA
|
||||
412 1 -8.307693 -2.450386 4.553575 # CA
|
||||
413 1 -6.967809 -2.848701 4.315593 # CA
|
||||
414 1 -6.699832 -3.894142 3.402213 # CA
|
||||
415 1 -15.811044 3.573494 3.737585 # CA
|
||||
416 1 -15.543065 2.450386 4.553575 # CA
|
||||
417 1 -14.203183 2.032341 4.754894 # CA
|
||||
418 1 -13.935205 0.694122 5.124218 # CA
|
||||
419 1 -12.595323 0.231995 5.165811 # CA
|
||||
420 1 -12.327344 -1.150658 5.041369 # CA
|
||||
421 1 -10.987462 -1.597931 4.917930 # CA
|
||||
422 1 -10.719482 -2.848701 4.315593 # CA
|
||||
423 1 -9.379600 -3.224075 4.042864 # CA
|
||||
424 1 -9.111623 -4.183441 3.039448 # CA
|
||||
425 1 -7.771739 -4.439056 2.652211 # CA
|
||||
426 1 -7.503762 -4.984665 1.375681 # CA
|
||||
427 1 -6.163879 -5.087921 0.923321 # CA
|
||||
428 1 -5.895902 -5.150200 -0.463526 # CA
|
||||
429 1 -16.614973 1.597931 4.917930 # CA
|
||||
430 1 -16.346998 0.231995 5.165811 # CA
|
||||
431 1 -15.007112 -0.231995 5.165811 # CA
|
||||
432 1 -14.739137 -1.597931 4.917930 # CA
|
||||
433 1 -13.399251 -2.032341 4.754894 # CA
|
||||
434 1 -13.131276 -3.224075 4.042864 # CA
|
||||
435 1 -11.791390 -3.573494 3.737585 # CA
|
||||
436 1 -11.523412 -4.439056 2.652211 # CA
|
||||
437 1 -10.183530 -4.658928 2.243620 # CA
|
||||
438 1 -9.915555 -5.087921 0.923321 # CA
|
||||
439 1 -8.575669 -5.150200 0.463526 # CA
|
||||
440 1 -8.307693 -5.087921 -0.923321 # CA
|
||||
441 1 -6.967809 -4.984665 -1.375681 # CA
|
||||
442 1 -6.699832 -4.439056 -2.652211 # CA
|
||||
443 1 -15.811044 -2.450386 4.553575 # CA
|
||||
444 1 -15.543065 -3.573494 3.737585 # CA
|
||||
445 1 -14.203183 -3.894142 3.402213 # CA
|
||||
446 1 -13.935205 -4.658928 2.243620 # CA
|
||||
447 1 -12.595323 -4.841286 1.816965 # CA
|
||||
448 1 -12.327344 -5.150200 0.463526 # CA
|
||||
449 1 -10.987462 -5.171021 0.000000 # CA
|
||||
450 1 -10.719482 -4.984665 -1.375681 # CA
|
||||
451 1 -9.379600 -4.841286 -1.816965 # CA
|
||||
452 1 -9.111623 -4.183441 -3.039448 # CA
|
||||
453 1 -7.771739 -3.894142 -3.402213 # CA
|
||||
454 1 -7.503762 -2.848701 -4.315593 # CA
|
||||
455 1 -6.163879 -2.450386 -4.553575 # CA
|
||||
456 1 -5.895902 -1.150658 -5.041369 # CA
|
||||
457 1 -16.614973 -4.183441 3.039448 # CA
|
||||
458 1 -16.346998 -4.841286 1.816965 # CA
|
||||
459 1 -15.007112 -4.984665 1.375681 # CA
|
||||
460 1 -14.739137 -5.171021 0.000000 # CA
|
||||
461 1 -13.399251 -5.150200 -0.463526 # CA
|
||||
462 1 -13.131276 -4.841286 -1.816965 # CA
|
||||
463 1 -11.791390 -4.658928 -2.243620 # CA
|
||||
464 1 -11.523412 -3.894142 -3.402213 # CA
|
||||
465 1 -10.183530 -3.573494 -3.737585 # CA
|
||||
466 1 -9.915555 -2.450386 -4.553575 # CA
|
||||
467 1 -8.575669 -2.032341 -4.754894 # CA
|
||||
468 1 -8.307693 -0.694122 -5.124218 # CA
|
||||
469 1 -6.967809 -0.231995 -5.165811 # CA
|
||||
470 1 -6.699832 1.150658 -5.041369 # CA
|
||||
471 1 -15.811044 -5.087921 -0.923321 # CA
|
||||
472 1 -15.543065 -4.658928 -2.243620 # CA
|
||||
473 1 -14.203183 -4.439056 -2.652211 # CA
|
||||
474 1 -13.935205 -3.573494 -3.737585 # CA
|
||||
475 1 -12.595323 -3.224075 -4.042864 # CA
|
||||
476 1 -12.327344 -2.032341 -4.754894 # CA
|
||||
477 1 -10.987462 -1.597931 -4.917930 # CA
|
||||
478 1 -10.719482 -0.231995 -5.165811 # CA
|
||||
479 1 -9.379600 0.231995 -5.165811 # CA
|
||||
480 1 -9.111623 1.597931 -4.917930 # CA
|
||||
481 1 -7.771739 2.032341 -4.754894 # CA
|
||||
482 1 -7.503762 3.224075 -4.042864 # CA
|
||||
483 1 -6.163879 3.573494 -3.737585 # CA
|
||||
484 1 -5.895902 4.439056 -2.652211 # CA
|
||||
485 1 -16.614973 -4.183441 -3.039448 # CA
|
||||
486 1 -16.346998 -3.224075 -4.042864 # CA
|
||||
487 1 -15.007112 -2.848701 -4.315593 # CA
|
||||
488 1 -14.739137 -1.597931 -4.917930 # CA
|
||||
489 1 -13.399251 -1.150658 -5.041369 # CA
|
||||
490 1 -13.131276 0.231995 -5.165811 # CA
|
||||
491 1 -11.791390 0.694122 -5.124218 # CA
|
||||
492 1 -11.523412 2.032341 -4.754894 # CA
|
||||
493 1 -10.183530 2.450386 -4.553575 # CA
|
||||
494 1 -9.915555 3.573494 -3.737585 # CA
|
||||
495 1 -8.575669 3.894150 -3.402213 # CA
|
||||
496 1 -8.307693 4.658928 -2.243620 # CA
|
||||
497 1 -6.967809 4.841286 -1.816965 # CA
|
||||
498 1 -6.699832 5.150200 -0.463526 # CA
|
||||
499 1 -15.811044 -0.694122 -5.124218 # CA
|
||||
500 1 -15.543065 0.694122 -5.124218 # CA
|
||||
501 1 -14.203183 1.150658 -5.041369 # CA
|
||||
502 1 -13.935205 2.450386 -4.553575 # CA
|
||||
503 1 -12.595323 2.848701 -4.315593 # CA
|
||||
504 1 -12.327344 3.894150 -3.402213 # CA
|
||||
505 1 -10.987462 4.183441 -3.039448 # CA
|
||||
506 1 -10.719482 4.841286 -1.816965 # CA
|
||||
507 1 -9.379600 4.984665 -1.375681 # CA
|
||||
508 1 -9.111623 5.171021 0.000000 # CA
|
||||
509 1 -16.614973 1.597931 -4.917930 # CA
|
||||
510 1 -16.346998 2.848701 -4.315593 # CA
|
||||
511 1 -15.007112 3.224075 -4.042864 # CA
|
||||
512 1 -14.739137 4.183441 -3.039448 # CA
|
||||
513 1 -13.399251 4.439056 -2.652211 # CA
|
||||
514 1 -13.131276 4.984665 -1.375681 # CA
|
||||
515 1 -11.791390 5.087921 -0.923321 # CA
|
||||
516 1 -11.523412 5.150200 0.463526 # CA
|
||||
517 1 -15.811044 4.658928 -2.243620 # CA
|
||||
518 1 -15.543065 5.087921 -0.923321 # CA
|
||||
519 1 -14.203183 5.150200 -0.463526 # CA
|
||||
520 1 -13.935205 5.087921 0.923321 # CA
|
||||
521 1 3.483287 5.150200 0.463526 # CA
|
||||
522 1 3.751262 4.841286 1.816965 # CA
|
||||
523 1 5.091147 4.658928 2.243620 # CA
|
||||
524 1 5.359126 3.894150 3.402213 # CA
|
||||
525 1 1.071498 5.087921 0.923321 # CA
|
||||
526 1 1.339473 4.658928 2.243620 # CA
|
||||
527 1 2.679355 4.439056 2.652211 # CA
|
||||
528 1 2.947333 3.573494 3.737585 # CA
|
||||
529 1 4.287219 3.224075 4.042864 # CA
|
||||
530 1 4.555194 2.032341 4.754894 # CA
|
||||
531 1 -1.340295 4.984665 1.375681 # CA
|
||||
532 1 -1.072318 4.439056 2.652211 # CA
|
||||
533 1 0.267566 4.183441 3.039448 # CA
|
||||
534 1 0.535540 3.224075 4.042864 # CA
|
||||
535 1 1.875426 2.848701 4.315593 # CA
|
||||
536 1 2.143405 1.597931 4.917930 # CA
|
||||
537 1 3.483287 1.150658 5.041369 # CA
|
||||
538 1 3.751262 -0.231995 5.165811 # CA
|
||||
539 1 5.091147 -0.694122 5.124218 # CA
|
||||
540 1 5.359126 -2.032341 4.754894 # CA
|
||||
541 1 -5.359948 5.171021 0.000000 # CA
|
||||
542 1 -5.091972 4.984665 1.375681 # CA
|
||||
543 1 -3.752088 4.841286 1.816965 # CA
|
||||
544 1 -3.484111 4.183441 3.039448 # CA
|
||||
545 1 -2.144225 3.894150 3.402213 # CA
|
||||
546 1 -1.876248 2.848701 4.315593 # CA
|
||||
547 1 -0.536367 2.450386 4.553575 # CA
|
||||
548 1 -0.268388 1.150658 5.041369 # CA
|
||||
549 1 1.071498 0.694122 5.124218 # CA
|
||||
550 1 1.339473 -0.694122 5.124218 # CA
|
||||
551 1 2.679355 -1.150658 5.041369 # CA
|
||||
552 1 2.947333 -2.450386 4.553575 # CA
|
||||
553 1 4.287219 -2.848701 4.315593 # CA
|
||||
554 1 4.555194 -3.894142 3.402213 # CA
|
||||
555 1 -4.556018 3.573494 3.737585 # CA
|
||||
556 1 -4.288041 2.450386 4.553575 # CA
|
||||
557 1 -2.948157 2.032341 4.754894 # CA
|
||||
558 1 -2.680181 0.694122 5.124218 # CA
|
||||
559 1 -1.340295 0.231995 5.165811 # CA
|
||||
560 1 -1.072318 -1.150658 5.041369 # CA
|
||||
561 1 0.267566 -1.597931 4.917930 # CA
|
||||
562 1 0.535540 -2.848701 4.315593 # CA
|
||||
563 1 1.875426 -3.224075 4.042864 # CA
|
||||
564 1 2.143405 -4.183441 3.039448 # CA
|
||||
565 1 3.483287 -4.439056 2.652211 # CA
|
||||
566 1 3.751262 -4.984665 1.375681 # CA
|
||||
567 1 5.091147 -5.087921 0.923321 # CA
|
||||
568 1 5.359126 -5.150200 -0.463526 # CA
|
||||
569 1 -5.359948 1.597931 4.917930 # CA
|
||||
570 1 -5.091972 0.231995 5.165811 # CA
|
||||
571 1 -3.752088 -0.231995 5.165811 # CA
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
663 1 16.346174 4.658928 2.243620 # CA
|
||||
664 1 16.614149 3.894150 3.402213 # CA
|
||||
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|
||||
666 1 12.594497 4.658928 2.243620 # CA
|
||||
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|
||||
668 1 14.202361 3.573494 3.737585 # CA
|
||||
669 1 15.542243 3.224075 4.042864 # CA
|
||||
670 1 15.810222 2.032341 4.754894 # CA
|
||||
671 1 9.914729 4.984665 1.375681 # CA
|
||||
672 1 10.182708 4.439056 2.652211 # CA
|
||||
673 1 11.522590 4.183441 3.039448 # CA
|
||||
674 1 11.790568 3.224075 4.042864 # CA
|
||||
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|
||||
676 1 13.398429 1.597931 4.917930 # CA
|
||||
677 1 14.738316 1.150658 5.041369 # CA
|
||||
678 1 15.006289 -0.231995 5.165811 # CA
|
||||
679 1 16.346174 -0.694122 5.124218 # CA
|
||||
680 1 16.614149 -2.032341 4.754894 # CA
|
||||
681 1 5.895079 5.171021 0.000000 # CA
|
||||
682 1 6.163054 4.984665 1.375681 # CA
|
||||
683 1 7.502940 4.841286 1.816965 # CA
|
||||
684 1 7.770915 4.183441 3.039448 # CA
|
||||
685 1 9.110801 3.894150 3.402213 # CA
|
||||
686 1 9.378775 2.848701 4.315593 # CA
|
||||
687 1 10.718661 2.450386 4.553575 # CA
|
||||
688 1 10.986636 1.150658 5.041369 # CA
|
||||
689 1 12.326522 0.694122 5.124218 # CA
|
||||
690 1 12.594497 -0.694122 5.124218 # CA
|
||||
691 1 13.934382 -1.150658 5.041369 # CA
|
||||
692 1 14.202361 -2.450386 4.553575 # CA
|
||||
693 1 15.542243 -2.848701 4.315593 # CA
|
||||
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|
||||
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|
||||
696 1 6.966987 2.450386 4.553575 # CA
|
||||
697 1 8.306869 2.032341 4.754894 # CA
|
||||
698 1 8.574847 0.694122 5.124218 # CA
|
||||
699 1 9.914729 0.231995 5.165811 # CA
|
||||
700 1 10.182708 -1.150658 5.041369 # CA
|
||||
701 1 11.522590 -1.597931 4.917930 # CA
|
||||
702 1 11.790568 -2.848701 4.315593 # CA
|
||||
703 1 13.130454 -3.224075 4.042864 # CA
|
||||
704 1 13.398429 -4.183441 3.039448 # CA
|
||||
705 1 14.738316 -4.439056 2.652211 # CA
|
||||
706 1 15.006289 -4.984665 1.375681 # CA
|
||||
707 1 16.346174 -5.087921 0.923321 # CA
|
||||
708 1 16.614149 -5.150200 -0.463526 # CA
|
||||
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|
||||
710 1 6.163054 0.231995 5.165811 # CA
|
||||
711 1 7.502940 -0.231995 5.165811 # CA
|
||||
712 1 7.770915 -1.597931 4.917930 # CA
|
||||
713 1 9.110801 -2.032341 4.754894 # CA
|
||||
714 1 9.378775 -3.224075 4.042864 # CA
|
||||
715 1 10.718661 -3.573494 3.737585 # CA
|
||||
716 1 10.986636 -4.439056 2.652211 # CA
|
||||
717 1 12.326522 -4.658928 2.243620 # CA
|
||||
718 1 12.594497 -5.087921 0.923321 # CA
|
||||
719 1 13.934382 -5.150200 0.463526 # CA
|
||||
720 1 14.202361 -5.087921 -0.923321 # CA
|
||||
721 1 15.542243 -4.984665 -1.375681 # CA
|
||||
722 1 15.810222 -4.439056 -2.652211 # CA
|
||||
723 1 6.699008 -2.450386 4.553575 # CA
|
||||
724 1 6.966987 -3.573494 3.737585 # CA
|
||||
725 1 8.306869 -3.894142 3.402213 # CA
|
||||
726 1 8.574847 -4.658928 2.243620 # CA
|
||||
727 1 9.914729 -4.841286 1.816965 # CA
|
||||
728 1 10.182708 -5.150200 0.463526 # CA
|
||||
729 1 11.522590 -5.171021 0.000000 # CA
|
||||
730 1 11.790568 -4.984665 -1.375681 # CA
|
||||
731 1 13.130454 -4.841286 -1.816965 # CA
|
||||
732 1 13.398429 -4.183441 -3.039448 # CA
|
||||
733 1 14.738316 -3.894142 -3.402213 # CA
|
||||
734 1 15.006289 -2.848701 -4.315593 # CA
|
||||
735 1 16.346174 -2.450386 -4.553575 # CA
|
||||
736 1 16.614149 -1.150658 -5.041369 # CA
|
||||
737 1 5.895079 -4.183441 3.039448 # CA
|
||||
738 1 6.163054 -4.841286 1.816965 # CA
|
||||
739 1 7.502940 -4.984665 1.375681 # CA
|
||||
740 1 7.770915 -5.171021 0.000000 # CA
|
||||
741 1 9.110801 -5.150200 -0.463526 # CA
|
||||
742 1 9.378775 -4.841286 -1.816965 # CA
|
||||
743 1 10.718661 -4.658928 -2.243620 # CA
|
||||
744 1 10.986636 -3.894142 -3.402213 # CA
|
||||
745 1 12.326522 -3.573494 -3.737585 # CA
|
||||
746 1 12.594497 -2.450386 -4.553575 # CA
|
||||
747 1 13.934382 -2.032341 -4.754894 # CA
|
||||
748 1 14.202361 -0.694122 -5.124218 # CA
|
||||
749 1 15.542243 -0.231995 -5.165811 # CA
|
||||
750 1 15.810222 1.150658 -5.041369 # CA
|
||||
751 1 6.699008 -5.087921 -0.923321 # CA
|
||||
752 1 6.966987 -4.658928 -2.243620 # CA
|
||||
753 1 8.306869 -4.439056 -2.652211 # CA
|
||||
754 1 8.574847 -3.573494 -3.737585 # CA
|
||||
755 1 9.914729 -3.224075 -4.042864 # CA
|
||||
756 1 10.182708 -2.032341 -4.754894 # CA
|
||||
757 1 11.522590 -1.597931 -4.917930 # CA
|
||||
758 1 11.790568 -0.231995 -5.165811 # CA
|
||||
759 1 13.130454 0.231995 -5.165811 # CA
|
||||
760 1 13.398429 1.597931 -4.917930 # CA
|
||||
761 1 14.738316 2.032341 -4.754894 # CA
|
||||
762 1 15.006289 3.224075 -4.042864 # CA
|
||||
763 1 16.346174 3.573494 -3.737585 # CA
|
||||
764 1 16.614149 4.439056 -2.652211 # CA
|
||||
765 1 5.895079 -4.183441 -3.039448 # CA
|
||||
766 1 6.163054 -3.224075 -4.042864 # CA
|
||||
767 1 7.502940 -2.848701 -4.315593 # CA
|
||||
768 1 7.770915 -1.597931 -4.917930 # CA
|
||||
769 1 9.110801 -1.150658 -5.041369 # CA
|
||||
770 1 9.378775 0.231995 -5.165811 # CA
|
||||
771 1 10.718661 0.694122 -5.124218 # CA
|
||||
772 1 10.986636 2.032341 -4.754894 # CA
|
||||
773 1 12.326522 2.450386 -4.553575 # CA
|
||||
774 1 12.594497 3.573494 -3.737585 # CA
|
||||
775 1 13.934382 3.894150 -3.402213 # CA
|
||||
776 1 14.202361 4.658928 -2.243620 # CA
|
||||
777 1 15.542243 4.841286 -1.816965 # CA
|
||||
778 1 15.810222 5.150200 -0.463526 # CA
|
||||
779 1 6.699008 -0.694122 -5.124218 # CA
|
||||
780 1 6.966987 0.694122 -5.124218 # CA
|
||||
781 1 8.306869 1.150658 -5.041369 # CA
|
||||
782 1 8.574847 2.450386 -4.553575 # CA
|
||||
783 1 9.914729 2.848701 -4.315593 # CA
|
||||
784 1 10.182708 3.894150 -3.402213 # CA
|
||||
785 1 11.522590 4.183441 -3.039448 # CA
|
||||
786 1 11.790568 4.841286 -1.816965 # CA
|
||||
787 1 13.130454 4.984665 -1.375681 # CA
|
||||
788 1 13.398429 5.171021 0.000000 # CA
|
||||
789 1 5.895079 1.597931 -4.917930 # CA
|
||||
790 1 6.163054 2.848701 -4.315593 # CA
|
||||
791 1 7.502940 3.224075 -4.042864 # CA
|
||||
792 1 7.770915 4.183441 -3.039448 # CA
|
||||
793 1 9.110801 4.439056 -2.652211 # CA
|
||||
794 1 9.378775 4.984665 -1.375681 # CA
|
||||
795 1 10.718661 5.087921 -0.923321 # CA
|
||||
796 1 10.986636 5.150200 0.463526 # CA
|
||||
797 1 6.699008 4.658928 -2.243620 # CA
|
||||
798 1 6.966987 5.087921 -0.923321 # CA
|
||||
799 1 8.306869 5.150200 -0.463526 # CA
|
||||
800 1 8.574847 5.087921 0.923321 # CA
|
||||
801 1 25.993338 5.150200 0.463526 # CA
|
||||
802 1 26.261316 4.841286 1.816965 # CA
|
||||
803 1 27.601198 4.658928 2.243620 # CA
|
||||
804 1 27.869177 3.894150 3.402213 # CA
|
||||
805 1 23.581549 5.087921 0.923321 # CA
|
||||
806 1 23.849524 4.658928 2.243620 # CA
|
||||
807 1 25.189409 4.439056 2.652211 # CA
|
||||
808 1 25.457384 3.573494 3.737585 # CA
|
||||
809 1 26.797270 3.224075 4.042864 # CA
|
||||
810 1 27.065245 2.032341 4.754894 # CA
|
||||
811 1 21.169756 4.984665 1.375681 # CA
|
||||
812 1 21.437731 4.439056 2.652211 # CA
|
||||
813 1 22.777617 4.183441 3.039448 # CA
|
||||
814 1 23.045595 3.224075 4.042864 # CA
|
||||
815 1 24.385477 2.848701 4.315593 # CA
|
||||
816 1 24.653456 1.597931 4.917930 # CA
|
||||
817 1 25.993338 1.150658 5.041369 # CA
|
||||
818 1 26.261316 -0.231995 5.165811 # CA
|
||||
819 1 27.601198 -0.694122 5.124218 # CA
|
||||
820 1 27.869177 -2.032341 4.754894 # CA
|
||||
821 1 17.150103 5.171021 0.000000 # CA
|
||||
822 1 17.418081 4.984665 1.375681 # CA
|
||||
823 1 18.757963 4.841286 1.816965 # CA
|
||||
824 1 19.025942 4.183441 3.039448 # CA
|
||||
825 1 20.365824 3.894150 3.402213 # CA
|
||||
826 1 20.633802 2.848701 4.315593 # CA
|
||||
827 1 21.973684 2.450386 4.553575 # CA
|
||||
828 1 22.241663 1.150658 5.041369 # CA
|
||||
829 1 23.581549 0.694122 5.124218 # CA
|
||||
830 1 23.849524 -0.694122 5.124218 # CA
|
||||
831 1 25.189409 -1.150658 5.041369 # CA
|
||||
832 1 25.457384 -2.450386 4.553575 # CA
|
||||
833 1 26.797270 -2.848701 4.315593 # CA
|
||||
834 1 27.065245 -3.894142 3.402213 # CA
|
||||
835 1 17.954035 3.573494 3.737585 # CA
|
||||
836 1 18.222010 2.450386 4.553575 # CA
|
||||
837 1 19.561895 2.032341 4.754894 # CA
|
||||
838 1 19.829870 0.694122 5.124218 # CA
|
||||
839 1 21.169756 0.231995 5.165811 # CA
|
||||
840 1 21.437731 -1.150658 5.041369 # CA
|
||||
841 1 22.777617 -1.597931 4.917930 # CA
|
||||
842 1 23.045595 -2.848701 4.315593 # CA
|
||||
843 1 24.385477 -3.224075 4.042864 # CA
|
||||
844 1 24.653456 -4.183441 3.039448 # CA
|
||||
845 1 25.993338 -4.439056 2.652211 # CA
|
||||
846 1 26.261316 -4.984665 1.375681 # CA
|
||||
847 1 27.601198 -5.087921 0.923321 # CA
|
||||
848 1 27.869177 -5.150200 -0.463526 # CA
|
||||
849 1 17.150103 1.597931 4.917930 # CA
|
||||
850 1 17.418081 0.231995 5.165811 # CA
|
||||
851 1 18.757963 -0.231995 5.165811 # CA
|
||||
852 1 19.025942 -1.597931 4.917930 # CA
|
||||
853 1 20.365824 -2.032341 4.754894 # CA
|
||||
854 1 20.633802 -3.224075 4.042864 # CA
|
||||
855 1 21.973684 -3.573494 3.737585 # CA
|
||||
856 1 22.241663 -4.439056 2.652211 # CA
|
||||
857 1 23.581549 -4.658928 2.243620 # CA
|
||||
858 1 23.849524 -5.087921 0.923321 # CA
|
||||
859 1 25.189409 -5.150200 0.463526 # CA
|
||||
860 1 25.457384 -5.087921 -0.923321 # CA
|
||||
861 1 26.797270 -4.984665 -1.375681 # CA
|
||||
862 1 27.065245 -4.439056 -2.652211 # CA
|
||||
863 1 17.954035 -2.450386 4.553575 # CA
|
||||
864 1 18.222010 -3.573494 3.737585 # CA
|
||||
865 1 19.561895 -3.894142 3.402213 # CA
|
||||
866 1 19.829870 -4.658928 2.243620 # CA
|
||||
867 1 21.169756 -4.841286 1.816965 # CA
|
||||
868 1 21.437731 -5.150200 0.463526 # CA
|
||||
869 1 22.777617 -5.171021 0.000000 # CA
|
||||
870 1 23.045595 -4.984665 -1.375681 # CA
|
||||
871 1 24.385477 -4.841286 -1.816965 # CA
|
||||
872 1 24.653456 -4.183441 -3.039448 # CA
|
||||
873 1 25.993338 -3.894142 -3.402213 # CA
|
||||
874 1 26.261316 -2.848701 -4.315593 # CA
|
||||
875 1 27.601198 -2.450386 -4.553575 # CA
|
||||
876 1 27.869177 -1.150658 -5.041369 # CA
|
||||
877 1 17.150103 -4.183441 3.039448 # CA
|
||||
878 1 17.418081 -4.841286 1.816965 # CA
|
||||
879 1 18.757963 -4.984665 1.375681 # CA
|
||||
880 1 19.025942 -5.171021 0.000000 # CA
|
||||
881 1 20.365824 -5.150200 -0.463526 # CA
|
||||
882 1 20.633802 -4.841286 -1.816965 # CA
|
||||
883 1 21.973684 -4.658928 -2.243620 # CA
|
||||
884 1 22.241663 -3.894142 -3.402213 # CA
|
||||
885 1 23.581549 -3.573494 -3.737585 # CA
|
||||
886 1 23.849524 -2.450386 -4.553575 # CA
|
||||
887 1 25.189409 -2.032341 -4.754894 # CA
|
||||
888 1 25.457384 -0.694122 -5.124218 # CA
|
||||
889 1 26.797270 -0.231995 -5.165811 # CA
|
||||
890 1 27.065245 1.150658 -5.041369 # CA
|
||||
891 1 17.954035 -5.087921 -0.923321 # CA
|
||||
892 1 18.222010 -4.658928 -2.243620 # CA
|
||||
893 1 19.561895 -4.439056 -2.652211 # CA
|
||||
894 1 19.829870 -3.573494 -3.737585 # CA
|
||||
895 1 21.169756 -3.224075 -4.042864 # CA
|
||||
896 1 21.437731 -2.032341 -4.754894 # CA
|
||||
897 1 22.777617 -1.597931 -4.917930 # CA
|
||||
898 1 23.045595 -0.231995 -5.165811 # CA
|
||||
899 1 24.385477 0.231995 -5.165811 # CA
|
||||
900 1 24.653456 1.597931 -4.917930 # CA
|
||||
901 1 25.993338 2.032341 -4.754894 # CA
|
||||
902 1 26.261316 3.224075 -4.042864 # CA
|
||||
903 1 27.601198 3.573494 -3.737585 # CA
|
||||
904 1 27.869177 4.439056 -2.652211 # CA
|
||||
905 1 17.150103 -4.183441 -3.039448 # CA
|
||||
906 1 17.418081 -3.224075 -4.042864 # CA
|
||||
907 1 18.757963 -2.848701 -4.315593 # CA
|
||||
908 1 19.025942 -1.597931 -4.917930 # CA
|
||||
909 1 20.365824 -1.150658 -5.041369 # CA
|
||||
910 1 20.633802 0.231995 -5.165811 # CA
|
||||
911 1 21.973684 0.694122 -5.124218 # CA
|
||||
912 1 22.241663 2.032341 -4.754894 # CA
|
||||
913 1 23.581549 2.450386 -4.553575 # CA
|
||||
914 1 23.849524 3.573494 -3.737585 # CA
|
||||
915 1 25.189409 3.894150 -3.402213 # CA
|
||||
916 1 25.457384 4.658928 -2.243620 # CA
|
||||
917 1 26.797270 4.841286 -1.816965 # CA
|
||||
918 1 27.065245 5.150200 -0.463526 # CA
|
||||
919 1 17.954035 -0.694122 -5.124218 # CA
|
||||
920 1 18.222010 0.694122 -5.124218 # CA
|
||||
921 1 19.561895 1.150658 -5.041369 # CA
|
||||
922 1 19.829870 2.450386 -4.553575 # CA
|
||||
923 1 21.169756 2.848701 -4.315593 # CA
|
||||
924 1 21.437731 3.894150 -3.402213 # CA
|
||||
925 1 22.777617 4.183441 -3.039448 # CA
|
||||
926 1 23.045595 4.841286 -1.816965 # CA
|
||||
927 1 24.385477 4.984665 -1.375681 # CA
|
||||
928 1 24.653456 5.171021 0.000000 # CA
|
||||
929 1 17.150103 1.597931 -4.917930 # CA
|
||||
930 1 17.418081 2.848701 -4.315593 # CA
|
||||
931 1 18.757963 3.224075 -4.042864 # CA
|
||||
932 1 19.025942 4.183441 -3.039448 # CA
|
||||
933 1 20.365824 4.439056 -2.652211 # CA
|
||||
934 1 20.633802 4.984665 -1.375681 # CA
|
||||
935 1 21.973684 5.087921 -0.923321 # CA
|
||||
936 1 22.241663 5.150200 0.463526 # CA
|
||||
937 1 17.954035 4.658928 -2.243620 # CA
|
||||
938 1 18.222010 5.087921 -0.923321 # CA
|
||||
939 1 19.561895 5.150200 -0.463526 # CA
|
||||
940 1 19.829870 5.087921 0.923321 # CA
|
||||
|
||||
48
examples/USER/openmp/in.bucky-swcnt-airebo
Normal file
48
examples/USER/openmp/in.bucky-swcnt-airebo
Normal file
@ -0,0 +1,48 @@
|
||||
# stick a buckyball into a nanotube
|
||||
units metal
|
||||
dimension 3
|
||||
boundary f f f
|
||||
atom_style atomic
|
||||
newton on
|
||||
|
||||
processors * * 1
|
||||
|
||||
# read topology
|
||||
read_data data.bucky-swcnt
|
||||
|
||||
pair_style airebo 3.0
|
||||
|
||||
pair_coeff * * CH.airebo C C
|
||||
|
||||
neighbor 5.0 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
timestep 0.001
|
||||
|
||||
# we only move some atoms.
|
||||
group mobile type 1
|
||||
|
||||
# have balls bounce off the walls
|
||||
fix walls mobile wall/reflect xlo ylo zlo xhi yhi zhi
|
||||
|
||||
velocity mobile create 303.0 46659 mom yes rot yes dist gaussian
|
||||
|
||||
# take some potential energy out of the system
|
||||
#minimize 1.0e-4 1.0e-6 100 1000
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
fix integrate mobile nve/limit 0.1
|
||||
fix thermostat mobile langevin 300.0 300.0 1.0 234624
|
||||
|
||||
# IMD setup.
|
||||
#fix comm all imd 6789 unwrap on trate 10
|
||||
|
||||
# temperature is based on mobile atoms only
|
||||
compute mobtemp mobile temp
|
||||
thermo_style custom step pe ke evdwl emol c_mobtemp tpcpu spcpu
|
||||
thermo 100
|
||||
thermo_modify norm yes
|
||||
thermo_modify temp mobtemp
|
||||
|
||||
run 1000
|
||||
48
examples/USER/openmp/in.bucky-swcnt-airebo-omp
Normal file
48
examples/USER/openmp/in.bucky-swcnt-airebo-omp
Normal file
@ -0,0 +1,48 @@
|
||||
# stick a buckyball into a nanotube
|
||||
units metal
|
||||
dimension 3
|
||||
boundary f f f
|
||||
atom_style atomic
|
||||
newton on
|
||||
|
||||
processors * * 1
|
||||
|
||||
# read topology
|
||||
read_data data.bucky-swcnt
|
||||
|
||||
pair_style airebo/omp 3.0
|
||||
|
||||
pair_coeff * * CH.airebo C C
|
||||
|
||||
neighbor 5.0 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
timestep 0.001
|
||||
|
||||
# we only move some atoms.
|
||||
group mobile type 1
|
||||
|
||||
# have balls bounce off the walls
|
||||
fix walls mobile wall/reflect xlo ylo zlo xhi yhi zhi
|
||||
|
||||
velocity mobile create 303.0 46659 mom yes rot yes dist gaussian
|
||||
|
||||
# take some potential energy out of the system
|
||||
#minimize 1.0e-4 1.0e-6 100 1000
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
fix integrate mobile nve/limit 0.1
|
||||
fix thermostat mobile langevin 300.0 300.0 1.0 234624
|
||||
|
||||
# IMD setup.
|
||||
#fix comm all imd 6789 unwrap on trate 10
|
||||
|
||||
# temperature is based on mobile atoms only
|
||||
compute mobtemp mobile temp
|
||||
thermo_style custom step pe ke evdwl emol c_mobtemp tpcpu spcpu
|
||||
thermo 100
|
||||
thermo_modify norm yes
|
||||
thermo_modify temp mobtemp
|
||||
|
||||
run 1000
|
||||
88
examples/USER/openmp/log.buck-swcnt-airebo
Normal file
88
examples/USER/openmp/log.buck-swcnt-airebo
Normal file
@ -0,0 +1,88 @@
|
||||
LAMMPS (29 May 2010-ICMS)
|
||||
# stick a buckyball into a nanotube
|
||||
units metal
|
||||
dimension 3
|
||||
boundary f f f
|
||||
atom_style atomic
|
||||
newton on
|
||||
|
||||
processors * * 1
|
||||
|
||||
# read topology
|
||||
read_data data.bucky-swcnt
|
||||
orthogonal box = (-40.0004 -21.768 -6) to (39.9996 38.232 6)
|
||||
4 by 2 by 1 processor grid
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
940 atoms
|
||||
|
||||
pair_style airebo 3.0
|
||||
|
||||
pair_coeff * * CH.airebo C C
|
||||
|
||||
neighbor 5.0 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
timestep 0.001
|
||||
|
||||
# we only move some atoms.
|
||||
group mobile type 1
|
||||
875 atoms in group mobile
|
||||
|
||||
# have balls bounce off the walls
|
||||
fix walls mobile wall/reflect xlo ylo zlo xhi yhi zhi
|
||||
|
||||
velocity mobile create 303.0 46659 mom yes rot yes dist gaussian
|
||||
|
||||
# take some potential energy out of the system
|
||||
#minimize 1.0e-4 1.0e-6 100 1000
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
fix integrate mobile nve/limit 0.1
|
||||
fix thermostat mobile langevin 300.0 300.0 1.0 234624
|
||||
|
||||
# IMD setup.
|
||||
#fix comm all imd 6789 unwrap on trate 10
|
||||
|
||||
# temperature is based on mobile atoms only
|
||||
compute mobtemp mobile temp
|
||||
thermo_style custom step pe ke evdwl emol c_mobtemp tpcpu spcpu
|
||||
thermo 100
|
||||
thermo_modify norm yes
|
||||
thermo_modify temp mobtemp
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 2.05541 Mbytes
|
||||
Step PotEng KinEng E_vdwl E_mol mobtemp T/CPU S/CPU
|
||||
0 -7.1482877 0.036415883 -7.1482877 0 303 0 0
|
||||
100 -7.1330168 0.024155166 -7.1330168 0 200.98415 0.12759919 127.59903
|
||||
200 -7.1333619 0.026787004 -7.1333619 0 222.88248 0.12896638 128.96638
|
||||
300 -7.1316041 0.027313791 -7.1316041 0 227.26563 0.12814054 128.14054
|
||||
400 -7.129273 0.027190334 -7.129273 0 226.2384 0.12837021 128.37021
|
||||
500 -7.1289188 0.02865783 -7.1289188 0 238.44877 0.12771719 127.71719
|
||||
600 -7.1279045 0.028772664 -7.1279045 0 239.40425 0.12745688 127.45688
|
||||
700 -7.127282 0.029504002 -7.127282 0 245.48938 0.12828721 128.28736
|
||||
800 -7.1290619 0.032053623 -7.1290619 0 266.70362 0.12754743 127.54727
|
||||
900 -7.1259574 0.029743775 -7.1259574 0 247.48442 0.12764431 127.64447
|
||||
1000 -7.1244747 0.029328024 -7.1244747 0 244.02515 0.12809378 128.09362
|
||||
Loop time of 7.81369 on 8 procs / 1 threads for 1000 steps with 940 atoms
|
||||
|
||||
Pair time (%) = 3.31097 (42.374)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 4.44269 (56.8578)
|
||||
Outpt time (%) = 0.000678062 (0.00867788)
|
||||
Other time (%) = 0.0593432 (0.759478)
|
||||
|
||||
Nlocal: 117.5 ave 250 max 14 min
|
||||
Histogram: 2 0 0 4 0 0 0 0 0 2
|
||||
Nghost: 441.5 ave 620 max 292 min
|
||||
Histogram: 2 0 2 0 0 2 0 0 0 2
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 8 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 31888.5 ave 84684 max 1744 min
|
||||
Histogram: 2 0 4 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 255108
|
||||
Ave neighs/atom = 271.391
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
88
examples/USER/openmp/log.buck-swcnt-airebo-omp
Normal file
88
examples/USER/openmp/log.buck-swcnt-airebo-omp
Normal file
@ -0,0 +1,88 @@
|
||||
LAMMPS (29 May 2010-ICMS)
|
||||
# stick a buckyball into a nanotube
|
||||
units metal
|
||||
dimension 3
|
||||
boundary f f f
|
||||
atom_style atomic
|
||||
newton on
|
||||
|
||||
processors * * 1
|
||||
|
||||
# read topology
|
||||
read_data data.bucky-swcnt
|
||||
orthogonal box = (-40.0004 -21.768 -6) to (39.9996 38.232 6)
|
||||
4 by 2 by 1 processor grid
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
940 atoms
|
||||
|
||||
pair_style airebo/omp 3.0
|
||||
|
||||
pair_coeff * * CH.airebo C C
|
||||
|
||||
neighbor 5.0 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
timestep 0.001
|
||||
|
||||
# we only move some atoms.
|
||||
group mobile type 1
|
||||
875 atoms in group mobile
|
||||
|
||||
# have balls bounce off the walls
|
||||
fix walls mobile wall/reflect xlo ylo zlo xhi yhi zhi
|
||||
|
||||
velocity mobile create 303.0 46659 mom yes rot yes dist gaussian
|
||||
|
||||
# take some potential energy out of the system
|
||||
#minimize 1.0e-4 1.0e-6 100 1000
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
fix integrate mobile nve/limit 0.1
|
||||
fix thermostat mobile langevin 300.0 300.0 1.0 234624
|
||||
|
||||
# IMD setup.
|
||||
#fix comm all imd 6789 unwrap on trate 10
|
||||
|
||||
# temperature is based on mobile atoms only
|
||||
compute mobtemp mobile temp
|
||||
thermo_style custom step pe ke evdwl emol c_mobtemp tpcpu spcpu
|
||||
thermo 100
|
||||
thermo_modify norm yes
|
||||
thermo_modify temp mobtemp
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 2.05541 Mbytes
|
||||
Step PotEng KinEng E_vdwl E_mol mobtemp T/CPU S/CPU
|
||||
0 -7.1482877 0.036415883 -7.1482877 0 303 0 0
|
||||
100 -7.1330168 0.024155166 -7.1330168 0 200.98415 0.13066994 130.66978
|
||||
200 -7.1333619 0.026787004 -7.1333619 0 222.88248 0.13119881 131.19898
|
||||
300 -7.1316041 0.027313791 -7.1316041 0 227.26563 0.13140017 131.40001
|
||||
400 -7.129273 0.027190334 -7.129273 0 226.2384 0.13160232 131.60248
|
||||
500 -7.1289188 0.02865783 -7.1289188 0 238.44877 0.1318609 131.8609
|
||||
600 -7.1279045 0.028772664 -7.1279045 0 239.40425 0.13100065 131.00048
|
||||
700 -7.127282 0.029504002 -7.127282 0 245.48938 0.13217758 132.17775
|
||||
800 -7.1290619 0.032053623 -7.1290619 0 266.70362 0.13172436 131.7242
|
||||
900 -7.1259574 0.029743775 -7.1259574 0 247.48442 0.13165308 131.65308
|
||||
1000 -7.1244747 0.029328024 -7.1244747 0 244.02515 0.13139169 131.39169
|
||||
Loop time of 7.60651 on 8 procs / 1 threads for 1000 steps with 940 atoms
|
||||
|
||||
Pair time (%) = 3.25296 (42.7656)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 4.30085 (56.5417)
|
||||
Outpt time (%) = 0.000507087 (0.00666648)
|
||||
Other time (%) = 0.0521888 (0.686107)
|
||||
|
||||
Nlocal: 117.5 ave 250 max 14 min
|
||||
Histogram: 2 0 0 4 0 0 0 0 0 2
|
||||
Nghost: 441.5 ave 620 max 292 min
|
||||
Histogram: 2 0 2 0 0 2 0 0 0 2
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 8 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 31888.5 ave 84684 max 1744 min
|
||||
Histogram: 2 0 4 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 255108
|
||||
Ave neighs/atom = 271.391
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Reference in New Issue
Block a user