ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11355 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2014-01-28 21:58:50 +00:00
parent e3cdc31519
commit 8e8151fe35
32 changed files with 2534 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

18
examples/reax/AuO/README Normal file
View File

@ -0,0 +1,18 @@
Disclaimer: Using these force fields for systems they
have not been explicitly trained against may produce
unrealistic results. Please see the README file in
each subdirectory for more detailed information.
Au/O
The follow information is reproduced from
"Keith, J. A.; Fantauzzi, D.; Jacob, T.;
van Duin, A. C. T. Phys Rev B 2010, 81, 235404"
- The force field optimization involved parameterization
of the fcc, bcc, ideal-hcp, sc, diamond, and a15 bulk phases of Au.
For these phases the ReaxFF force field gives good
agreement for the binding energy, volume of minimum
energy, and curvature of the binding well around the
minimum compared to the QM calculations used
for parameterization.

976
examples/reax/AuO/data.AuO Normal file
View File

@ -0,0 +1,976 @@
# AuO example
960 atoms
2 atom types
0 26.15618 xlo xhi
0 21.54252 ylo yhi
0 24.00246 zlo zhi
Masses
1 15.9994
2 196.9665
Atoms
1 2 0.0 0.77942 3.90147 0.45327
2 2 0.0 0.77942 3.90147 4.45368
3 2 0.0 0.77942 3.90147 8.45409
4 2 0.0 0.77942 3.90147 12.45450
5 2 0.0 0.77942 3.90147 16.45491
6 2 0.0 0.77942 3.90147 20.45532
7 2 0.0 0.77942 14.67273 0.45327
8 2 0.0 0.77942 14.67273 4.45368
9 2 0.0 0.77942 14.67273 8.45409
10 2 0.0 0.77942 14.67273 12.45450
11 2 0.0 0.77942 14.67273 16.45491
12 2 0.0 0.77942 14.67273 20.45532
13 2 0.0 13.85751 3.90147 0.45327
14 2 0.0 13.85751 3.90147 4.45368
15 2 0.0 13.85751 3.90147 8.45409
16 2 0.0 13.85751 3.90147 12.45450
17 2 0.0 13.85751 3.90147 16.45491
18 2 0.0 13.85751 3.90147 20.45532
19 2 0.0 13.85751 14.67273 0.45327
20 2 0.0 13.85751 14.67273 4.45368
21 2 0.0 13.85751 14.67273 8.45409
22 2 0.0 13.85751 14.67273 12.45450
23 2 0.0 13.85751 14.67273 16.45491
24 2 0.0 13.85751 14.67273 20.45532
25 2 0.0 5.87820 1.58345 0.45499
26 2 0.0 5.87820 1.58345 4.45540
27 2 0.0 5.87820 1.58345 8.45581
28 2 0.0 5.87820 1.58345 12.45622
29 2 0.0 5.87820 1.58345 16.45663
30 2 0.0 5.87820 1.58345 20.45704
31 2 0.0 5.87820 12.35471 0.45499
32 2 0.0 5.87820 12.35471 4.45540
33 2 0.0 5.87820 12.35471 8.45581
34 2 0.0 5.87820 12.35471 12.45622
35 2 0.0 5.87820 12.35471 16.45663
36 2 0.0 5.87820 12.35471 20.45704
37 2 0.0 18.95629 1.58345 0.45499
38 2 0.0 18.95629 1.58345 4.45540
39 2 0.0 18.95629 1.58345 8.45581
40 2 0.0 18.95629 1.58345 12.45622
41 2 0.0 18.95629 1.58345 16.45663
42 2 0.0 18.95629 1.58345 20.45704
43 2 0.0 18.95629 12.35471 0.45499
44 2 0.0 18.95629 12.35471 4.45540
45 2 0.0 18.95629 12.35471 8.45581
46 2 0.0 18.95629 12.35471 12.45622
47 2 0.0 18.95629 12.35471 16.45663
48 2 0.0 18.95629 12.35471 20.45704
49 2 0.0 7.31156 9.28890 0.45901
50 2 0.0 7.31156 9.28890 4.45942
51 2 0.0 7.31156 9.28890 8.45983
52 2 0.0 7.31156 9.28890 12.46024
53 2 0.0 7.31156 9.28890 16.46065
54 2 0.0 7.31156 9.28890 20.46106
55 2 0.0 7.31156 20.06016 0.45901
56 2 0.0 7.31156 20.06016 4.45942
57 2 0.0 7.31156 20.06016 8.45983
58 2 0.0 7.31156 20.06016 12.46024
59 2 0.0 7.31156 20.06016 16.46065
60 2 0.0 7.31156 20.06016 20.46106
61 2 0.0 20.38965 9.28890 0.45901
62 2 0.0 20.38965 9.28890 4.45942
63 2 0.0 20.38965 9.28890 8.45983
64 2 0.0 20.38965 9.28890 12.46024
65 2 0.0 20.38965 9.28890 16.46065
66 2 0.0 20.38965 9.28890 20.46106
67 2 0.0 20.38965 20.06016 0.45901
68 2 0.0 20.38965 20.06016 4.45942
69 2 0.0 20.38965 20.06016 8.45983
70 2 0.0 20.38965 20.06016 12.46024
71 2 0.0 20.38965 20.06016 16.46065
72 2 0.0 20.38965 20.06016 20.46106
73 2 0.0 12.41979 6.96450 0.45374
74 2 0.0 12.41979 6.96450 4.45415
75 2 0.0 12.41979 6.96450 8.45456
76 2 0.0 12.41979 6.96450 12.45497
77 2 0.0 12.41979 6.96450 16.45538
78 2 0.0 12.41979 6.96450 20.45579
79 2 0.0 12.41979 17.73576 0.45374
80 2 0.0 12.41979 17.73576 4.45415
81 2 0.0 12.41979 17.73576 8.45456
82 2 0.0 12.41979 17.73576 12.45497
83 2 0.0 12.41979 17.73576 16.45538
84 2 0.0 12.41979 17.73576 20.45579
85 2 0.0 25.49788 6.96450 0.45374
86 2 0.0 25.49788 6.96450 4.45415
87 2 0.0 25.49788 6.96450 8.45456
88 2 0.0 25.49788 6.96450 12.45497
89 2 0.0 25.49788 6.96450 16.45538
90 2 0.0 25.49788 6.96450 20.45579
91 2 0.0 25.49788 17.73576 0.45374
92 2 0.0 25.49788 17.73576 4.45415
93 2 0.0 25.49788 17.73576 8.45456
94 2 0.0 25.49788 17.73576 12.45497
95 2 0.0 25.49788 17.73576 16.45538
96 2 0.0 25.49788 17.73576 20.45579
97 2 0.0 2.60605 6.59314 1.46285
98 2 0.0 2.60605 6.59314 5.46326
99 2 0.0 2.60605 6.59314 9.46367
100 2 0.0 2.60605 6.59314 13.46408
101 2 0.0 2.60605 6.59314 17.46449
102 2 0.0 2.60605 6.59314 21.46490
103 2 0.0 2.60605 17.36440 1.46285
104 2 0.0 2.60605 17.36440 5.46326
105 2 0.0 2.60605 17.36440 9.46367
106 2 0.0 2.60605 17.36440 13.46408
107 2 0.0 2.60605 17.36440 17.46449
108 2 0.0 2.60605 17.36440 21.46490
109 2 0.0 15.68414 6.59314 1.46285
110 2 0.0 15.68414 6.59314 5.46326
111 2 0.0 15.68414 6.59314 9.46367
112 2 0.0 15.68414 6.59314 13.46408
113 2 0.0 15.68414 6.59314 17.46449
114 2 0.0 15.68414 6.59314 21.46490
115 2 0.0 15.68414 17.36440 1.46285
116 2 0.0 15.68414 17.36440 5.46326
117 2 0.0 15.68414 17.36440 9.46367
118 2 0.0 15.68414 17.36440 13.46408
119 2 0.0 15.68414 17.36440 17.46449
120 2 0.0 15.68414 17.36440 21.46490
121 2 0.0 4.04063 9.65127 1.45129
122 2 0.0 4.04063 9.65127 5.45170
123 2 0.0 4.04063 9.65127 9.45211
124 2 0.0 4.04063 9.65127 13.45252
125 2 0.0 4.04063 9.65127 17.45293
126 2 0.0 4.04063 9.65127 21.45334
127 2 0.0 4.04063 20.42253 1.45129
128 2 0.0 4.04063 20.42253 5.45170
129 2 0.0 4.04063 20.42253 9.45211
130 2 0.0 4.04063 20.42253 13.45252
131 2 0.0 4.04063 20.42253 17.45293
132 2 0.0 4.04063 20.42253 21.45334
133 2 0.0 17.11872 9.65127 1.45129
134 2 0.0 17.11872 9.65127 5.45170
135 2 0.0 17.11872 9.65127 9.45211
136 2 0.0 17.11872 9.65127 13.45252
137 2 0.0 17.11872 9.65127 17.45293
138 2 0.0 17.11872 9.65127 21.45334
139 2 0.0 17.11872 20.42253 1.45129
140 2 0.0 17.11872 20.42253 5.45170
141 2 0.0 17.11872 20.42253 9.45211
142 2 0.0 17.11872 20.42253 13.45252
143 2 0.0 17.11872 20.42253 17.45293
144 2 0.0 17.11872 20.42253 21.45334
145 2 0.0 9.15245 1.21648 1.46125
146 2 0.0 9.15245 1.21648 5.46166
147 2 0.0 9.15245 1.21648 9.46207
148 2 0.0 9.15245 1.21648 13.46248
149 2 0.0 9.15245 1.21648 17.46289
150 2 0.0 9.15245 1.21648 21.46330
151 2 0.0 9.15245 11.98774 1.46125
152 2 0.0 9.15245 11.98774 5.46166
153 2 0.0 9.15245 11.98774 9.46207
154 2 0.0 9.15245 11.98774 13.46248
155 2 0.0 9.15245 11.98774 17.46289
156 2 0.0 9.15245 11.98774 21.46330
157 2 0.0 22.23054 1.21648 1.46125
158 2 0.0 22.23054 1.21648 5.46166
159 2 0.0 22.23054 1.21648 9.46207
160 2 0.0 22.23054 1.21648 13.46248
161 2 0.0 22.23054 1.21648 17.46289
162 2 0.0 22.23054 1.21648 21.46330
163 2 0.0 22.23054 11.98774 1.46125
164 2 0.0 22.23054 11.98774 5.46166
165 2 0.0 22.23054 11.98774 9.46207
166 2 0.0 22.23054 11.98774 13.46248
167 2 0.0 22.23054 11.98774 17.46289
168 2 0.0 22.23054 11.98774 21.46330
169 2 0.0 10.59067 4.27600 1.45909
170 2 0.0 10.59067 4.27600 5.45950
171 2 0.0 10.59067 4.27600 9.45991
172 2 0.0 10.59067 4.27600 13.46032
173 2 0.0 10.59067 4.27600 17.46073
174 2 0.0 10.59067 4.27600 21.46114
175 2 0.0 10.59067 15.04726 1.45909
176 2 0.0 10.59067 15.04726 5.45950
177 2 0.0 10.59067 15.04726 9.45991
178 2 0.0 10.59067 15.04726 13.46032
179 2 0.0 10.59067 15.04726 17.46073
180 2 0.0 10.59067 15.04726 21.46114
181 2 0.0 23.66876 4.27600 1.45909
182 2 0.0 23.66876 4.27600 5.45950
183 2 0.0 23.66876 4.27600 9.45991
184 2 0.0 23.66876 4.27600 13.46032
185 2 0.0 23.66876 4.27600 17.46073
186 2 0.0 23.66876 4.27600 21.46114
187 2 0.0 23.66876 15.04726 1.45909
188 2 0.0 23.66876 15.04726 5.45950
189 2 0.0 23.66876 15.04726 9.45991
190 2 0.0 23.66876 15.04726 13.46032
191 2 0.0 23.66876 15.04726 17.46073
192 2 0.0 23.66876 15.04726 21.46114
193 2 0.0 0.77139 9.29276 2.45924
194 2 0.0 0.77139 9.29276 6.45965
195 2 0.0 0.77139 9.29276 10.46006
196 2 0.0 0.77139 9.29276 14.46047
197 2 0.0 0.77139 9.29276 18.46088
198 2 0.0 0.77139 9.29276 22.46129
199 2 0.0 0.77139 20.06402 2.45924
200 2 0.0 0.77139 20.06402 6.45965
201 2 0.0 0.77139 20.06402 10.46006
202 2 0.0 0.77139 20.06402 14.46047
203 2 0.0 0.77139 20.06402 18.46088
204 2 0.0 0.77139 20.06402 22.46129
205 2 0.0 13.84948 9.29276 2.45924
206 2 0.0 13.84948 9.29276 6.45965
207 2 0.0 13.84948 9.29276 10.46006
208 2 0.0 13.84948 9.29276 14.46047
209 2 0.0 13.84948 9.29276 18.46088
210 2 0.0 13.84948 9.29276 22.46129
211 2 0.0 13.84948 20.06402 2.45924
212 2 0.0 13.84948 20.06402 6.45965
213 2 0.0 13.84948 20.06402 10.46006
214 2 0.0 13.84948 20.06402 14.46047
215 2 0.0 13.84948 20.06402 18.46088
216 2 0.0 13.84948 20.06402 22.46129
217 2 0.0 5.88406 6.96241 2.45124
218 2 0.0 5.88406 6.96241 6.45165
219 2 0.0 5.88406 6.96241 10.45206
220 2 0.0 5.88406 6.96241 14.45247
221 2 0.0 5.88406 6.96241 18.45288
222 2 0.0 5.88406 6.96241 22.45329
223 2 0.0 5.88406 17.73367 2.45124
224 2 0.0 5.88406 17.73367 6.45165
225 2 0.0 5.88406 17.73367 10.45206
226 2 0.0 5.88406 17.73367 14.45247
227 2 0.0 5.88406 17.73367 18.45288
228 2 0.0 5.88406 17.73367 22.45329
229 2 0.0 18.96215 6.96241 2.45124
230 2 0.0 18.96215 6.96241 6.45165
231 2 0.0 18.96215 6.96241 10.45206
232 2 0.0 18.96215 6.96241 14.45247
233 2 0.0 18.96215 6.96241 18.45288
234 2 0.0 18.96215 6.96241 22.45329
235 2 0.0 18.96215 17.73367 2.45124
236 2 0.0 18.96215 17.73367 6.45165
237 2 0.0 18.96215 17.73367 10.45206
238 2 0.0 18.96215 17.73367 14.45247
239 2 0.0 18.96215 17.73367 18.45288
240 2 0.0 18.96215 17.73367 22.45329
241 2 0.0 7.31681 3.89957 2.45495
242 2 0.0 7.31681 3.89957 6.45536
243 2 0.0 7.31681 3.89957 10.45577
244 2 0.0 7.31681 3.89957 14.45618
245 2 0.0 7.31681 3.89957 18.45659
246 2 0.0 7.31681 3.89957 22.45700
247 2 0.0 7.31681 14.67083 2.45495
248 2 0.0 7.31681 14.67083 6.45536
249 2 0.0 7.31681 14.67083 10.45577
250 2 0.0 7.31681 14.67083 14.45618
251 2 0.0 7.31681 14.67083 18.45659
252 2 0.0 7.31681 14.67083 22.45700
253 2 0.0 20.39490 3.89957 2.45495
254 2 0.0 20.39490 3.89957 6.45536
255 2 0.0 20.39490 3.89957 10.45577
256 2 0.0 20.39490 3.89957 14.45618
257 2 0.0 20.39490 3.89957 18.45659
258 2 0.0 20.39490 3.89957 22.45700
259 2 0.0 20.39490 14.67083 2.45495
260 2 0.0 20.39490 14.67083 6.45536
261 2 0.0 20.39490 14.67083 10.45577
262 2 0.0 20.39490 14.67083 14.45618
263 2 0.0 20.39490 14.67083 18.45659
264 2 0.0 20.39490 14.67083 22.45700
265 2 0.0 12.41545 1.58199 2.45788
266 2 0.0 12.41545 1.58199 6.45829
267 2 0.0 12.41545 1.58199 10.45870
268 2 0.0 12.41545 1.58199 14.45911
269 2 0.0 12.41545 1.58199 18.45952
270 2 0.0 12.41545 1.58199 22.45993
271 2 0.0 12.41545 12.35325 2.45788
272 2 0.0 12.41545 12.35325 6.45829
273 2 0.0 12.41545 12.35325 10.45870
274 2 0.0 12.41545 12.35325 14.45911
275 2 0.0 12.41545 12.35325 18.45952
276 2 0.0 12.41545 12.35325 22.45993
277 2 0.0 25.49354 1.58199 2.45788
278 2 0.0 25.49354 1.58199 6.45829
279 2 0.0 25.49354 1.58199 10.45870
280 2 0.0 25.49354 1.58199 14.45911
281 2 0.0 25.49354 1.58199 18.45952
282 2 0.0 25.49354 1.58199 22.45993
283 2 0.0 25.49354 12.35325 2.45788
284 2 0.0 25.49354 12.35325 6.45829
285 2 0.0 25.49354 12.35325 10.45870
286 2 0.0 25.49354 12.35325 14.45911
287 2 0.0 25.49354 12.35325 18.45952
288 2 0.0 25.49354 12.35325 22.45993
289 2 0.0 2.61333 1.21002 3.45056
290 2 0.0 2.61333 1.21002 7.45097
291 2 0.0 2.61333 1.21002 11.45138
292 2 0.0 2.61333 1.21002 15.45179
293 2 0.0 2.61333 1.21002 19.45220
294 2 0.0 2.61333 1.21002 23.45261
295 2 0.0 2.61333 11.98128 3.45056
296 2 0.0 2.61333 11.98128 7.45097
297 2 0.0 2.61333 11.98128 11.45138
298 2 0.0 2.61333 11.98128 15.45179
299 2 0.0 2.61333 11.98128 19.45220
300 2 0.0 2.61333 11.98128 23.45261
301 2 0.0 15.69142 1.21002 3.45056
302 2 0.0 15.69142 1.21002 7.45097
303 2 0.0 15.69142 1.21002 11.45138
304 2 0.0 15.69142 1.21002 15.45179
305 2 0.0 15.69142 1.21002 19.45220
306 2 0.0 15.69142 1.21002 23.45261
307 2 0.0 15.69142 11.98128 3.45056
308 2 0.0 15.69142 11.98128 7.45097
309 2 0.0 15.69142 11.98128 11.45138
310 2 0.0 15.69142 11.98128 15.45179
311 2 0.0 15.69142 11.98128 19.45220
312 2 0.0 15.69142 11.98128 23.45261
313 2 0.0 4.05043 4.27475 3.45652
314 2 0.0 4.05043 4.27475 7.45693
315 2 0.0 4.05043 4.27475 11.45734
316 2 0.0 4.05043 4.27475 15.45775
317 2 0.0 4.05043 4.27475 19.45816
318 2 0.0 4.05043 4.27475 23.45857
319 2 0.0 4.05043 15.04601 3.45652
320 2 0.0 4.05043 15.04601 7.45693
321 2 0.0 4.05043 15.04601 11.45734
322 2 0.0 4.05043 15.04601 15.45775
323 2 0.0 4.05043 15.04601 19.45816
324 2 0.0 4.05043 15.04601 23.45857
325 2 0.0 17.12852 4.27475 3.45652
326 2 0.0 17.12852 4.27475 7.45693
327 2 0.0 17.12852 4.27475 11.45734
328 2 0.0 17.12852 4.27475 15.45775
329 2 0.0 17.12852 4.27475 19.45816
330 2 0.0 17.12852 4.27475 23.45857
331 2 0.0 17.12852 15.04601 3.45652
332 2 0.0 17.12852 15.04601 7.45693
333 2 0.0 17.12852 15.04601 11.45734
334 2 0.0 17.12852 15.04601 15.45775
335 2 0.0 17.12852 15.04601 19.45816
336 2 0.0 17.12852 15.04601 23.45857
337 2 0.0 9.14989 6.59661 3.46322
338 2 0.0 9.14989 6.59661 7.46363
339 2 0.0 9.14989 6.59661 11.46404
340 2 0.0 9.14989 6.59661 15.46445
341 2 0.0 9.14989 6.59661 19.46486
342 2 0.0 9.14989 6.59661 23.46527
343 2 0.0 9.14989 17.36787 3.46322
344 2 0.0 9.14989 17.36787 7.46363
345 2 0.0 9.14989 17.36787 11.46404
346 2 0.0 9.14989 17.36787 15.46445
347 2 0.0 9.14989 17.36787 19.46486
348 2 0.0 9.14989 17.36787 23.46527
349 2 0.0 22.22798 6.59661 3.46322
350 2 0.0 22.22798 6.59661 7.46363
351 2 0.0 22.22798 6.59661 11.46404
352 2 0.0 22.22798 6.59661 15.46445
353 2 0.0 22.22798 6.59661 19.46486
354 2 0.0 22.22798 6.59661 23.46527
355 2 0.0 22.22798 17.36787 3.46322
356 2 0.0 22.22798 17.36787 7.46363
357 2 0.0 22.22798 17.36787 11.46404
358 2 0.0 22.22798 17.36787 15.46445
359 2 0.0 22.22798 17.36787 19.46486
360 2 0.0 22.22798 17.36787 23.46527
361 2 0.0 10.58421 9.65736 3.45503
362 2 0.0 10.58421 9.65736 7.45544
363 2 0.0 10.58421 9.65736 11.45585
364 2 0.0 10.58421 9.65736 15.45626
365 2 0.0 10.58421 9.65736 19.45667
366 2 0.0 10.58421 9.65736 23.45708
367 2 0.0 10.58421 20.42862 3.45503
368 2 0.0 10.58421 20.42862 7.45544
369 2 0.0 10.58421 20.42862 11.45585
370 2 0.0 10.58421 20.42862 15.45626
371 2 0.0 10.58421 20.42862 19.45667
372 2 0.0 10.58421 20.42862 23.45708
373 2 0.0 23.66230 9.65736 3.45503
374 2 0.0 23.66230 9.65736 7.45544
375 2 0.0 23.66230 9.65736 11.45585
376 2 0.0 23.66230 9.65736 15.45626
377 2 0.0 23.66230 9.65736 19.45667
378 2 0.0 23.66230 9.65736 23.45708
379 2 0.0 23.66230 20.42862 3.45503
380 2 0.0 23.66230 20.42862 7.45544
381 2 0.0 23.66230 20.42862 11.45585
382 2 0.0 23.66230 20.42862 15.45626
383 2 0.0 23.66230 20.42862 19.45667
384 2 0.0 23.66230 20.42862 23.45708
385 1 0.0 2.40629 5.02168 0.26814
386 1 0.0 2.40629 5.02168 4.26855
387 1 0.0 2.40629 5.02168 8.26896
388 1 0.0 2.40629 5.02168 12.26937
389 1 0.0 2.40629 5.02168 16.26978
390 1 0.0 2.40629 5.02168 20.27019
391 1 0.0 2.40629 15.79294 0.26814
392 1 0.0 2.40629 15.79294 4.26855
393 1 0.0 2.40629 15.79294 8.26896
394 1 0.0 2.40629 15.79294 12.26937
395 1 0.0 2.40629 15.79294 16.26978
396 1 0.0 2.40629 15.79294 20.27019
397 1 0.0 15.48438 5.02168 0.26814
398 1 0.0 15.48438 5.02168 4.26855
399 1 0.0 15.48438 5.02168 8.26896
400 1 0.0 15.48438 5.02168 12.26937
401 1 0.0 15.48438 5.02168 16.26978
402 1 0.0 15.48438 5.02168 20.27019
403 1 0.0 15.48438 15.79294 0.26814
404 1 0.0 15.48438 15.79294 4.26855
405 1 0.0 15.48438 15.79294 8.26896
406 1 0.0 15.48438 15.79294 12.26937
407 1 0.0 15.48438 15.79294 16.26978
408 1 0.0 15.48438 15.79294 20.27019
409 1 0.0 4.25927 0.45535 0.26653
410 1 0.0 4.25927 0.45535 4.26694
411 1 0.0 4.25927 0.45535 8.26735
412 1 0.0 4.25927 0.45535 12.26776
413 1 0.0 4.25927 0.45535 16.26817
414 1 0.0 4.25927 0.45535 20.26858
415 1 0.0 4.25927 11.22661 0.26653
416 1 0.0 4.25927 11.22661 4.26694
417 1 0.0 4.25927 11.22661 8.26735
418 1 0.0 4.25927 11.22661 12.26776
419 1 0.0 4.25927 11.22661 16.26817
420 1 0.0 4.25927 11.22661 20.26858
421 1 0.0 17.33736 0.45535 0.26653
422 1 0.0 17.33736 0.45535 4.26694
423 1 0.0 17.33736 0.45535 8.26735
424 1 0.0 17.33736 0.45535 12.26776
425 1 0.0 17.33736 0.45535 16.26817
426 1 0.0 17.33736 0.45535 20.26858
427 1 0.0 17.33736 11.22661 0.26653
428 1 0.0 17.33736 11.22661 4.26694
429 1 0.0 17.33736 11.22661 8.26735
430 1 0.0 17.33736 11.22661 12.26776
431 1 0.0 17.33736 11.22661 16.26817
432 1 0.0 17.33736 11.22661 20.26858
433 1 0.0 8.93563 10.41252 0.27776
434 1 0.0 8.93563 10.41252 4.27817
435 1 0.0 8.93563 10.41252 8.27858
436 1 0.0 8.93563 10.41252 12.27899
437 1 0.0 8.93563 10.41252 16.27940
438 1 0.0 8.93563 10.41252 20.27981
439 1 0.0 8.93563 21.18378 0.27776
440 1 0.0 8.93563 21.18378 4.27817
441 1 0.0 8.93563 21.18378 8.27858
442 1 0.0 8.93563 21.18378 12.27899
443 1 0.0 8.93563 21.18378 16.27940
444 1 0.0 8.93563 21.18378 20.27981
445 1 0.0 22.01372 10.41252 0.27776
446 1 0.0 22.01372 10.41252 4.27817
447 1 0.0 22.01372 10.41252 8.27858
448 1 0.0 22.01372 10.41252 12.27899
449 1 0.0 22.01372 10.41252 16.27940
450 1 0.0 22.01372 10.41252 20.27981
451 1 0.0 22.01372 21.18378 0.27776
452 1 0.0 22.01372 21.18378 4.27817
453 1 0.0 22.01372 21.18378 8.27858
454 1 0.0 22.01372 21.18378 12.27899
455 1 0.0 22.01372 21.18378 16.27940
456 1 0.0 22.01372 21.18378 20.27981
457 1 0.0 10.79899 5.84619 0.26954
458 1 0.0 10.79899 5.84619 4.26995
459 1 0.0 10.79899 5.84619 8.27036
460 1 0.0 10.79899 5.84619 12.27077
461 1 0.0 10.79899 5.84619 16.27118
462 1 0.0 10.79899 5.84619 20.27159
463 1 0.0 10.79899 16.61745 0.26954
464 1 0.0 10.79899 16.61745 4.26995
465 1 0.0 10.79899 16.61745 8.27036
466 1 0.0 10.79899 16.61745 12.27077
467 1 0.0 10.79899 16.61745 16.27118
468 1 0.0 10.79899 16.61745 20.27159
469 1 0.0 23.87708 5.84619 0.26954
470 1 0.0 23.87708 5.84619 4.26995
471 1 0.0 23.87708 5.84619 8.27036
472 1 0.0 23.87708 5.84619 12.27077
473 1 0.0 23.87708 5.84619 16.27118
474 1 0.0 23.87708 5.84619 20.27159
475 1 0.0 23.87708 16.61745 0.26954
476 1 0.0 23.87708 16.61745 4.26995
477 1 0.0 23.87708 16.61745 8.27036
478 1 0.0 23.87708 16.61745 12.27077
479 1 0.0 23.87708 16.61745 16.27118
480 1 0.0 23.87708 16.61745 20.27159
481 1 0.0 0.01449 0.03439 3.19604
482 1 0.0 0.01449 0.03439 7.19645
483 1 0.0 0.01449 0.03439 11.19686
484 1 0.0 0.01449 0.03439 15.19727
485 1 0.0 0.01449 0.03439 19.19768
486 1 0.0 0.01449 0.03439 23.19809
487 1 0.0 0.01449 10.80565 3.19604
488 1 0.0 0.01449 10.80565 7.19645
489 1 0.0 0.01449 10.80565 11.19686
490 1 0.0 0.01449 10.80565 15.19727
491 1 0.0 0.01449 10.80565 19.19768
492 1 0.0 0.01449 10.80565 23.19809
493 1 0.0 13.09258 0.03439 3.19604
494 1 0.0 13.09258 0.03439 7.19645
495 1 0.0 13.09258 0.03439 11.19686
496 1 0.0 13.09258 0.03439 15.19727
497 1 0.0 13.09258 0.03439 19.19768
498 1 0.0 13.09258 0.03439 23.19809
499 1 0.0 13.09258 10.80565 3.19604
500 1 0.0 13.09258 10.80565 7.19645
501 1 0.0 13.09258 10.80565 11.19686
502 1 0.0 13.09258 10.80565 15.19727
503 1 0.0 13.09258 10.80565 19.19768
504 1 0.0 13.09258 10.80565 23.19809
505 1 0.0 6.63513 5.44766 3.20516
506 1 0.0 6.63513 5.44766 7.20557
507 1 0.0 6.63513 5.44766 11.20598
508 1 0.0 6.63513 5.44766 15.20639
509 1 0.0 6.63513 5.44766 19.20680
510 1 0.0 6.63513 5.44766 23.20721
511 1 0.0 6.63513 16.21892 3.20516
512 1 0.0 6.63513 16.21892 7.20557
513 1 0.0 6.63513 16.21892 11.20598
514 1 0.0 6.63513 16.21892 15.20639
515 1 0.0 6.63513 16.21892 19.20680
516 1 0.0 6.63513 16.21892 23.20721
517 1 0.0 19.71322 5.44766 3.20516
518 1 0.0 19.71322 5.44766 7.20557
519 1 0.0 19.71322 5.44766 11.20598
520 1 0.0 19.71322 5.44766 15.20639
521 1 0.0 19.71322 5.44766 19.20680
522 1 0.0 19.71322 5.44766 23.20721
523 1 0.0 19.71322 16.21892 3.20516
524 1 0.0 19.71322 16.21892 7.20557
525 1 0.0 19.71322 16.21892 11.20598
526 1 0.0 19.71322 16.21892 15.20639
527 1 0.0 19.71322 16.21892 19.20680
528 1 0.0 19.71322 16.21892 23.20721
529 1 0.0 0.97894 2.32820 3.25912
530 1 0.0 0.97894 2.32820 7.25953
531 1 0.0 0.97894 2.32820 11.25994
532 1 0.0 0.97894 2.32820 15.26035
533 1 0.0 0.97894 2.32820 19.26076
534 1 0.0 0.97894 2.32820 23.26117
535 1 0.0 0.97894 13.09946 3.25912
536 1 0.0 0.97894 13.09946 7.25953
537 1 0.0 0.97894 13.09946 11.25994
538 1 0.0 0.97894 13.09946 15.26035
539 1 0.0 0.97894 13.09946 19.26076
540 1 0.0 0.97894 13.09946 23.26117
541 1 0.0 14.05703 2.32820 3.25912
542 1 0.0 14.05703 2.32820 7.25953
543 1 0.0 14.05703 2.32820 11.25994
544 1 0.0 14.05703 2.32820 15.26035
545 1 0.0 14.05703 2.32820 19.26076
546 1 0.0 14.05703 2.32820 23.26117
547 1 0.0 14.05703 13.09946 3.25912
548 1 0.0 14.05703 13.09946 7.25953
549 1 0.0 14.05703 13.09946 11.25994
550 1 0.0 14.05703 13.09946 15.26035
551 1 0.0 14.05703 13.09946 19.26076
552 1 0.0 14.05703 13.09946 23.26117
553 1 0.0 5.67462 3.15365 3.26750
554 1 0.0 5.67462 3.15365 7.26791
555 1 0.0 5.67462 3.15365 11.26832
556 1 0.0 5.67462 3.15365 15.26873
557 1 0.0 5.67462 3.15365 19.26914
558 1 0.0 5.67462 3.15365 23.26955
559 1 0.0 5.67462 13.92491 3.26750
560 1 0.0 5.67462 13.92491 7.26791
561 1 0.0 5.67462 13.92491 11.26832
562 1 0.0 5.67462 13.92491 15.26873
563 1 0.0 5.67462 13.92491 19.26914
564 1 0.0 5.67462 13.92491 23.26955
565 1 0.0 18.75271 3.15365 3.26750
566 1 0.0 18.75271 3.15365 7.26791
567 1 0.0 18.75271 3.15365 11.26832
568 1 0.0 18.75271 3.15365 15.26873
569 1 0.0 18.75271 3.15365 19.26914
570 1 0.0 18.75271 3.15365 23.26955
571 1 0.0 18.75271 13.92491 3.26750
572 1 0.0 18.75271 13.92491 7.26791
573 1 0.0 18.75271 13.92491 11.26832
574 1 0.0 18.75271 13.92491 15.26873
575 1 0.0 18.75271 13.92491 19.26914
576 1 0.0 18.75271 13.92491 23.26955
577 1 0.0 7.52710 7.72075 3.27371
578 1 0.0 7.52710 7.72075 7.27412
579 1 0.0 7.52710 7.72075 11.27453
580 1 0.0 7.52710 7.72075 15.27494
581 1 0.0 7.52710 7.72075 19.27535
582 1 0.0 7.52710 7.72075 23.27576
583 1 0.0 7.52710 18.49201 3.27371
584 1 0.0 7.52710 18.49201 7.27412
585 1 0.0 7.52710 18.49201 11.27453
586 1 0.0 7.52710 18.49201 15.27494
587 1 0.0 7.52710 18.49201 19.27535
588 1 0.0 7.52710 18.49201 23.27576
589 1 0.0 20.60519 7.72075 3.27371
590 1 0.0 20.60519 7.72075 7.27412
591 1 0.0 20.60519 7.72075 11.27453
592 1 0.0 20.60519 7.72075 15.27494
593 1 0.0 20.60519 7.72075 19.27535
594 1 0.0 20.60519 7.72075 23.27576
595 1 0.0 20.60519 18.49201 3.27371
596 1 0.0 20.60519 18.49201 7.27412
597 1 0.0 20.60519 18.49201 11.27453
598 1 0.0 20.60519 18.49201 15.27494
599 1 0.0 20.60519 18.49201 19.27535
600 1 0.0 20.60519 18.49201 23.27576
601 1 0.0 12.20630 8.53114 3.27367
602 1 0.0 12.20630 8.53114 7.27408
603 1 0.0 12.20630 8.53114 11.27449
604 1 0.0 12.20630 8.53114 15.27490
605 1 0.0 12.20630 8.53114 19.27531
606 1 0.0 12.20630 8.53114 23.27572
607 1 0.0 12.20630 19.30240 3.27367
608 1 0.0 12.20630 19.30240 7.27408
609 1 0.0 12.20630 19.30240 11.27449
610 1 0.0 12.20630 19.30240 15.27490
611 1 0.0 12.20630 19.30240 19.27531
612 1 0.0 12.20630 19.30240 23.27572
613 1 0.0 25.28439 8.53114 3.27367
614 1 0.0 25.28439 8.53114 7.27408
615 1 0.0 25.28439 8.53114 11.27449
616 1 0.0 25.28439 8.53114 15.27490
617 1 0.0 25.28439 8.53114 19.27531
618 1 0.0 25.28439 8.53114 23.27572
619 1 0.0 25.28439 19.30240 3.27367
620 1 0.0 25.28439 19.30240 7.27408
621 1 0.0 25.28439 19.30240 11.27449
622 1 0.0 25.28439 19.30240 15.27490
623 1 0.0 25.28439 19.30240 19.27531
624 1 0.0 25.28439 19.30240 23.27572
625 1 0.0 3.29130 8.13961 2.20571
626 1 0.0 3.29130 8.13961 6.20612
627 1 0.0 3.29130 8.13961 10.20653
628 1 0.0 3.29130 8.13961 14.20694
629 1 0.0 3.29130 8.13961 18.20735
630 1 0.0 3.29130 8.13961 22.20776
631 1 0.0 3.29130 18.91087 2.20571
632 1 0.0 3.29130 18.91087 6.20612
633 1 0.0 3.29130 18.91087 10.20653
634 1 0.0 3.29130 18.91087 14.20694
635 1 0.0 3.29130 18.91087 18.20735
636 1 0.0 3.29130 18.91087 22.20776
637 1 0.0 16.36939 8.13961 2.20571
638 1 0.0 16.36939 8.13961 6.20612
639 1 0.0 16.36939 8.13961 10.20653
640 1 0.0 16.36939 8.13961 14.20694
641 1 0.0 16.36939 8.13961 18.20735
642 1 0.0 16.36939 8.13961 22.20776
643 1 0.0 16.36939 18.91087 2.20571
644 1 0.0 16.36939 18.91087 6.20612
645 1 0.0 16.36939 18.91087 10.20653
646 1 0.0 16.36939 18.91087 14.20694
647 1 0.0 16.36939 18.91087 18.20735
648 1 0.0 16.36939 18.91087 22.20776
649 1 0.0 9.88992 2.73138 2.20039
650 1 0.0 9.88992 2.73138 6.20080
651 1 0.0 9.88992 2.73138 10.20121
652 1 0.0 9.88992 2.73138 14.20162
653 1 0.0 9.88992 2.73138 18.20203
654 1 0.0 9.88992 2.73138 22.20244
655 1 0.0 9.88992 13.50264 2.20039
656 1 0.0 9.88992 13.50264 6.20080
657 1 0.0 9.88992 13.50264 10.20121
658 1 0.0 9.88992 13.50264 14.20162
659 1 0.0 9.88992 13.50264 18.20203
660 1 0.0 9.88992 13.50264 22.20244
661 1 0.0 22.96801 2.73138 2.20039
662 1 0.0 22.96801 2.73138 6.20080
663 1 0.0 22.96801 2.73138 10.20121
664 1 0.0 22.96801 2.73138 14.20162
665 1 0.0 22.96801 2.73138 18.20203
666 1 0.0 22.96801 2.73138 22.20244
667 1 0.0 22.96801 13.50264 2.20039
668 1 0.0 22.96801 13.50264 6.20080
669 1 0.0 22.96801 13.50264 10.20121
670 1 0.0 22.96801 13.50264 14.20162
671 1 0.0 22.96801 13.50264 18.20203
672 1 0.0 22.96801 13.50264 22.20244
673 1 0.0 2.40454 10.40844 2.26094
674 1 0.0 2.40454 10.40844 6.26135
675 1 0.0 2.40454 10.40844 10.26176
676 1 0.0 2.40454 10.40844 14.26217
677 1 0.0 2.40454 10.40844 18.26258
678 1 0.0 2.40454 10.40844 22.26299
679 1 0.0 2.40454 21.17970 2.26094
680 1 0.0 2.40454 21.17970 6.26135
681 1 0.0 2.40454 21.17970 10.26176
682 1 0.0 2.40454 21.17970 14.26217
683 1 0.0 2.40454 21.17970 18.26258
684 1 0.0 2.40454 21.17970 22.26299
685 1 0.0 15.48263 10.40844 2.26094
686 1 0.0 15.48263 10.40844 6.26135
687 1 0.0 15.48263 10.40844 10.26176
688 1 0.0 15.48263 10.40844 14.26217
689 1 0.0 15.48263 10.40844 18.26258
690 1 0.0 15.48263 10.40844 22.26299
691 1 0.0 15.48263 21.17970 2.26094
692 1 0.0 15.48263 21.17970 6.26135
693 1 0.0 15.48263 21.17970 10.26176
694 1 0.0 15.48263 21.17970 14.26217
695 1 0.0 15.48263 21.17970 18.26258
696 1 0.0 15.48263 21.17970 22.26299
697 1 0.0 4.25179 5.84358 2.27094
698 1 0.0 4.25179 5.84358 6.27135
699 1 0.0 4.25179 5.84358 10.27176
700 1 0.0 4.25179 5.84358 14.27217
701 1 0.0 4.25179 5.84358 18.27258
702 1 0.0 4.25179 5.84358 22.27299
703 1 0.0 4.25179 16.61484 2.27094
704 1 0.0 4.25179 16.61484 6.27135
705 1 0.0 4.25179 16.61484 10.27176
706 1 0.0 4.25179 16.61484 14.27217
707 1 0.0 4.25179 16.61484 18.27258
708 1 0.0 4.25179 16.61484 22.27299
709 1 0.0 17.32988 5.84358 2.27094
710 1 0.0 17.32988 5.84358 6.27135
711 1 0.0 17.32988 5.84358 10.27176
712 1 0.0 17.32988 5.84358 14.27217
713 1 0.0 17.32988 5.84358 18.27258
714 1 0.0 17.32988 5.84358 22.27299
715 1 0.0 17.32988 16.61484 2.27094
716 1 0.0 17.32988 16.61484 6.27135
717 1 0.0 17.32988 16.61484 10.27176
718 1 0.0 17.32988 16.61484 14.27217
719 1 0.0 17.32988 16.61484 18.27258
720 1 0.0 17.32988 16.61484 22.27299
721 1 0.0 8.94042 5.02200 2.26904
722 1 0.0 8.94042 5.02200 6.26945
723 1 0.0 8.94042 5.02200 10.26986
724 1 0.0 8.94042 5.02200 14.27027
725 1 0.0 8.94042 5.02200 18.27068
726 1 0.0 8.94042 5.02200 22.27109
727 1 0.0 8.94042 15.79326 2.26904
728 1 0.0 8.94042 15.79326 6.26945
729 1 0.0 8.94042 15.79326 10.26986
730 1 0.0 8.94042 15.79326 14.27027
731 1 0.0 8.94042 15.79326 18.27068
732 1 0.0 8.94042 15.79326 22.27109
733 1 0.0 22.01851 5.02200 2.26904
734 1 0.0 22.01851 5.02200 6.26945
735 1 0.0 22.01851 5.02200 10.26986
736 1 0.0 22.01851 5.02200 14.27027
737 1 0.0 22.01851 5.02200 18.27068
738 1 0.0 22.01851 5.02200 22.27109
739 1 0.0 22.01851 15.79326 2.26904
740 1 0.0 22.01851 15.79326 6.26945
741 1 0.0 22.01851 15.79326 10.26986
742 1 0.0 22.01851 15.79326 14.27027
743 1 0.0 22.01851 15.79326 18.27068
744 1 0.0 22.01851 15.79326 22.27109
745 1 0.0 10.79544 0.45724 2.27723
746 1 0.0 10.79544 0.45724 6.27764
747 1 0.0 10.79544 0.45724 10.27805
748 1 0.0 10.79544 0.45724 14.27846
749 1 0.0 10.79544 0.45724 18.27887
750 1 0.0 10.79544 0.45724 22.27928
751 1 0.0 10.79544 11.22850 2.27723
752 1 0.0 10.79544 11.22850 6.27764
753 1 0.0 10.79544 11.22850 10.27805
754 1 0.0 10.79544 11.22850 14.27846
755 1 0.0 10.79544 11.22850 18.27887
756 1 0.0 10.79544 11.22850 22.27928
757 1 0.0 23.87353 0.45724 2.27723
758 1 0.0 23.87353 0.45724 6.27764
759 1 0.0 23.87353 0.45724 10.27805
760 1 0.0 23.87353 0.45724 14.27846
761 1 0.0 23.87353 0.45724 18.27887
762 1 0.0 23.87353 0.45724 22.27928
763 1 0.0 23.87353 11.22850 2.27723
764 1 0.0 23.87353 11.22850 6.27764
765 1 0.0 23.87353 11.22850 10.27805
766 1 0.0 23.87353 11.22850 14.27846
767 1 0.0 23.87353 11.22850 18.27887
768 1 0.0 23.87353 11.22850 22.27928
769 1 0.0 0.06644 5.43459 1.19801
770 1 0.0 0.06644 5.43459 5.19842
771 1 0.0 0.06644 5.43459 9.19883
772 1 0.0 0.06644 5.43459 13.19924
773 1 0.0 0.06644 5.43459 17.19965
774 1 0.0 0.06644 5.43459 21.20006
775 1 0.0 0.06644 16.20585 1.19801
776 1 0.0 0.06644 16.20585 5.19842
777 1 0.0 0.06644 16.20585 9.19883
778 1 0.0 0.06644 16.20585 13.19924
779 1 0.0 0.06644 16.20585 17.19965
780 1 0.0 0.06644 16.20585 21.20006
781 1 0.0 13.14453 5.43459 1.19801
782 1 0.0 13.14453 5.43459 5.19842
783 1 0.0 13.14453 5.43459 9.19883
784 1 0.0 13.14453 5.43459 13.19924
785 1 0.0 13.14453 5.43459 17.19965
786 1 0.0 13.14453 5.43459 21.20006
787 1 0.0 13.14453 16.20585 1.19801
788 1 0.0 13.14453 16.20585 5.19842
789 1 0.0 13.14453 16.20585 9.19883
790 1 0.0 13.14453 16.20585 13.19924
791 1 0.0 13.14453 16.20585 17.19965
792 1 0.0 13.14453 16.20585 21.20006
793 1 0.0 6.60188 0.05264 1.20046
794 1 0.0 6.60188 0.05264 5.20087
795 1 0.0 6.60188 0.05264 9.20128
796 1 0.0 6.60188 0.05264 13.20169
797 1 0.0 6.60188 0.05264 17.20210
798 1 0.0 6.60188 0.05264 21.20251
799 1 0.0 6.60188 10.82390 1.20046
800 1 0.0 6.60188 10.82390 5.20087
801 1 0.0 6.60188 10.82390 9.20128
802 1 0.0 6.60188 10.82390 13.20169
803 1 0.0 6.60188 10.82390 17.20210
804 1 0.0 6.60188 10.82390 21.20251
805 1 0.0 19.67997 0.05264 1.20046
806 1 0.0 19.67997 0.05264 5.20087
807 1 0.0 19.67997 0.05264 9.20128
808 1 0.0 19.67997 0.05264 13.20169
809 1 0.0 19.67997 0.05264 17.20210
810 1 0.0 19.67997 0.05264 21.20251
811 1 0.0 19.67997 10.82390 1.20046
812 1 0.0 19.67997 10.82390 5.20087
813 1 0.0 19.67997 10.82390 9.20128
814 1 0.0 19.67997 10.82390 13.20169
815 1 0.0 19.67997 10.82390 17.20210
816 1 0.0 19.67997 10.82390 21.20251
817 1 0.0 0.98472 7.71628 1.27026
818 1 0.0 0.98472 7.71628 5.27067
819 1 0.0 0.98472 7.71628 9.27108
820 1 0.0 0.98472 7.71628 13.27149
821 1 0.0 0.98472 7.71628 17.27190
822 1 0.0 0.98472 7.71628 21.27231
823 1 0.0 0.98472 18.48754 1.27026
824 1 0.0 0.98472 18.48754 5.27067
825 1 0.0 0.98472 18.48754 9.27108
826 1 0.0 0.98472 18.48754 13.27149
827 1 0.0 0.98472 18.48754 17.27190
828 1 0.0 0.98472 18.48754 21.27231
829 1 0.0 14.06281 7.71628 1.27026
830 1 0.0 14.06281 7.71628 5.27067
831 1 0.0 14.06281 7.71628 9.27108
832 1 0.0 14.06281 7.71628 13.27149
833 1 0.0 14.06281 7.71628 17.27190
834 1 0.0 14.06281 7.71628 21.27231
835 1 0.0 14.06281 18.48754 1.27026
836 1 0.0 14.06281 18.48754 5.27067
837 1 0.0 14.06281 18.48754 9.27108
838 1 0.0 14.06281 18.48754 13.27149
839 1 0.0 14.06281 18.48754 17.27190
840 1 0.0 14.06281 18.48754 21.27231
841 1 0.0 5.66650 8.53894 1.27109
842 1 0.0 5.66650 8.53894 5.27150
843 1 0.0 5.66650 8.53894 9.27191
844 1 0.0 5.66650 8.53894 13.27232
845 1 0.0 5.66650 8.53894 17.27273
846 1 0.0 5.66650 8.53894 21.27314
847 1 0.0 5.66650 19.31020 1.27109
848 1 0.0 5.66650 19.31020 5.27150
849 1 0.0 5.66650 19.31020 9.27191
850 1 0.0 5.66650 19.31020 13.27232
851 1 0.0 5.66650 19.31020 17.27273
852 1 0.0 5.66650 19.31020 21.27314
853 1 0.0 18.74459 8.53894 1.27109
854 1 0.0 18.74459 8.53894 5.27150
855 1 0.0 18.74459 8.53894 9.27191
856 1 0.0 18.74459 8.53894 13.27232
857 1 0.0 18.74459 8.53894 17.27273
858 1 0.0 18.74459 8.53894 21.27314
859 1 0.0 18.74459 19.31020 1.27109
860 1 0.0 18.74459 19.31020 5.27150
861 1 0.0 18.74459 19.31020 9.27191
862 1 0.0 18.74459 19.31020 13.27232
863 1 0.0 18.74459 19.31020 17.27273
864 1 0.0 18.74459 19.31020 21.27314
865 1 0.0 7.52237 2.33510 1.26902
866 1 0.0 7.52237 2.33510 5.26943
867 1 0.0 7.52237 2.33510 9.26984
868 1 0.0 7.52237 2.33510 13.27025
869 1 0.0 7.52237 2.33510 17.27066
870 1 0.0 7.52237 2.33510 21.27107
871 1 0.0 7.52237 13.10636 1.26902
872 1 0.0 7.52237 13.10636 5.26943
873 1 0.0 7.52237 13.10636 9.26984
874 1 0.0 7.52237 13.10636 13.27025
875 1 0.0 7.52237 13.10636 17.27066
876 1 0.0 7.52237 13.10636 21.27107
877 1 0.0 20.60046 2.33510 1.26902
878 1 0.0 20.60046 2.33510 5.26943
879 1 0.0 20.60046 2.33510 9.26984
880 1 0.0 20.60046 2.33510 13.27025
881 1 0.0 20.60046 2.33510 17.27066
882 1 0.0 20.60046 2.33510 21.27107
883 1 0.0 20.60046 13.10636 1.26902
884 1 0.0 20.60046 13.10636 5.26943
885 1 0.0 20.60046 13.10636 9.26984
886 1 0.0 20.60046 13.10636 13.27025
887 1 0.0 20.60046 13.10636 17.27066
888 1 0.0 20.60046 13.10636 21.27107
889 1 0.0 12.21004 3.15098 1.26262
890 1 0.0 12.21004 3.15098 5.26303
891 1 0.0 12.21004 3.15098 9.26344
892 1 0.0 12.21004 3.15098 13.26385
893 1 0.0 12.21004 3.15098 17.26426
894 1 0.0 12.21004 3.15098 21.26467
895 1 0.0 12.21004 13.92224 1.26262
896 1 0.0 12.21004 13.92224 5.26303
897 1 0.0 12.21004 13.92224 9.26344
898 1 0.0 12.21004 13.92224 13.26385
899 1 0.0 12.21004 13.92224 17.26426
900 1 0.0 12.21004 13.92224 21.26467
901 1 0.0 25.28813 3.15098 1.26262
902 1 0.0 25.28813 3.15098 5.26303
903 1 0.0 25.28813 3.15098 9.26344
904 1 0.0 25.28813 3.15098 13.26385
905 1 0.0 25.28813 3.15098 17.26426
906 1 0.0 25.28813 3.15098 21.26467
907 1 0.0 25.28813 13.92224 1.26262
908 1 0.0 25.28813 13.92224 5.26303
909 1 0.0 25.28813 13.92224 9.26344
910 1 0.0 25.28813 13.92224 13.26385
911 1 0.0 25.28813 13.92224 17.26426
912 1 0.0 25.28813 13.92224 21.26467
913 1 0.0 3.36604 2.72942 0.20120
914 1 0.0 3.36604 2.72942 4.20161
915 1 0.0 3.36604 2.72942 8.20202
916 1 0.0 3.36604 2.72942 12.20243
917 1 0.0 3.36604 2.72942 16.20284
918 1 0.0 3.36604 2.72942 20.20325
919 1 0.0 3.36604 13.50068 0.20120
920 1 0.0 3.36604 13.50068 4.20161
921 1 0.0 3.36604 13.50068 8.20202
922 1 0.0 3.36604 13.50068 12.20243
923 1 0.0 3.36604 13.50068 16.20284
924 1 0.0 3.36604 13.50068 20.20325
925 1 0.0 16.44413 2.72942 0.20120
926 1 0.0 16.44413 2.72942 4.20161
927 1 0.0 16.44413 2.72942 8.20202
928 1 0.0 16.44413 2.72942 12.20243
929 1 0.0 16.44413 2.72942 16.20284
930 1 0.0 16.44413 2.72942 20.20325
931 1 0.0 16.44413 13.50068 0.20120
932 1 0.0 16.44413 13.50068 4.20161
933 1 0.0 16.44413 13.50068 8.20202
934 1 0.0 16.44413 13.50068 12.20243
935 1 0.0 16.44413 13.50068 16.20284
936 1 0.0 16.44413 13.50068 20.20325
937 1 0.0 9.85430 8.13633 0.20338
938 1 0.0 9.85430 8.13633 4.20379
939 1 0.0 9.85430 8.13633 8.20420
940 1 0.0 9.85430 8.13633 12.20461
941 1 0.0 9.85430 8.13633 16.20502
942 1 0.0 9.85430 8.13633 20.20543
943 1 0.0 9.85430 18.90759 0.20338
944 1 0.0 9.85430 18.90759 4.20379
945 1 0.0 9.85430 18.90759 8.20420
946 1 0.0 9.85430 18.90759 12.20461
947 1 0.0 9.85430 18.90759 16.20502
948 1 0.0 9.85430 18.90759 20.20543
949 1 0.0 22.93239 8.13633 0.20338
950 1 0.0 22.93239 8.13633 4.20379
951 1 0.0 22.93239 8.13633 8.20420
952 1 0.0 22.93239 8.13633 12.20461
953 1 0.0 22.93239 8.13633 16.20502
954 1 0.0 22.93239 8.13633 20.20543
955 1 0.0 22.93239 18.90759 0.20338
956 1 0.0 22.93239 18.90759 4.20379
957 1 0.0 22.93239 18.90759 8.20420
958 1 0.0 22.93239 18.90759 12.20461
959 1 0.0 22.93239 18.90759 16.20502
960 1 0.0 22.93239 18.90759 20.20543

105
examples/reax/AuO/ffield.reax.AuO Normal file
View File

@ -0,0 +1,105 @@
Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
26.5405 !Valency angle conjugation parameter
1.7224 !Triple bond stabilisation parameter
6.8702 !Triple bond stabilisation parameter
60.4850 !C2-correction
1.0588 !Undercoordination parameter
4.6000 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
-60.5044 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
6.0891 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.3989 !Double bond/angle parameter: overcoord
3.9954 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.7796 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.9487 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1645 !Conjugation
1.5591 !vdWaals shielding
0.1000 !Cutoff for bond order (*100)
2.1365 !Valency angle conjugation parameter
0.6991 !Overcoordination parameter
50.0000 !Overcoordination parameter
1.8512 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
2.6962 !Valency angle conjugation parameter
3 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
-0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000
-19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000
-3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
Au 2.0074 1.0000 196.9665 2.1413 0.3730 0.9623 -1.0000 1.0000
12.1061 2.1635 1.0000 0.0000 0.0000 6.0000 5.6481 0.0000
-1.0000 0.0000 92.5070 6.2293 5.2294 0.1542 0.8563 0.0000
-24.8303 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
2 2 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
1 2 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
1 3 100.1691 0.0000 0.0000 -0.2641 0.0000 1.0000 6.0000 0.1273
8.0163 1.0000 0.0000 1.0000 -0.1717 9.3297 0.0000 0.0000
2 3 120.1812 0.0000 0.0000 -0.0090 -0.2000 1.0000 16.0000 0.1884
0.0577 -0.2000 15.0000 1.0000 -0.1541 6.1034 1.0000 0.0000
3 3 142.6814 0.0000 0.0000 -0.0100 -0.2000 0.0000 16.0000 0.3663
0.2903 -0.2000 15.0000 1.0000 -0.1517 5.2066 0.0000 0.0000
3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
1 3 0.1644 1.3669 12.0930 1.7000 -1.0000 -1.0000
2 3 0.1645 1.8867 9.8430 1.6576 -1.0000 -1.0000
17 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo)
1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
2 2 2 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
1 2 1 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
1 1 3 0.0000 1.0000 1.0000 0.0000 1.0001 0.0000 1.2500
1 3 1 90.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.2500
3 1 3 0.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.2500
1 3 3 80.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.2500
1 2 3 70.0000 10.0000 1.0000 0.0000 1.0500 0.0000 1.2500
2 1 3 0.0000 5.0000 2.0000 0.0000 1.0000 0.0000 1.2500
1 3 2 30.0000 10.0000 2.0000 0.0000 1.0000 0.0000 1.2500
2 2 3 80.3915 36.3302 1.5083 0.0000 1.0000 0.0000 1.5506
2 3 2 14.1302 7.6175 6.2730 0.0000 0.5000 0.0000 1.0917
3 2 3 0.1000 2.8512 8.0000 0.0000 0.5000 0.0000 1.0000
2 3 3 6.7044 15.5303 0.5696 0.0000 0.1000 0.0000 1.5220
9 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 2 2 1 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000
1 2 2 2 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000
2 2 2 2 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
0 1 1 0 0.0000 0.0000 0.0000 0.0000 -1.2327 0.0000 0.0000
0 1 2 0 0.0000 0.1000 0.0200 -2.5415 -1.2327 0.0000 0.0000
0 2 2 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
1 2 3 3 0.0000 0.0100 0.0100 -5.0000 0.0000 0.0000 0.0000
1 2 2 3 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000
3 2 2 3 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
2 1 2 2.1200 -3.5800 1.4500 19.5000

23
examples/reax/AuO/in.AuO Normal file
View File

@ -0,0 +1,23 @@
# REAX potential for AuO system
# .....
units real
atom_style charge
read_data data.AuO
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.AuO O Au
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
#dump 1 all atom 30 dump.reax.auo
run 100

17
examples/reax/AuO/lmp_control Normal file
View File

@ -0,0 +1,17 @@
simulation_name AuO_example ! output files will carry this name + their specific ext
tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation
energy_update_freq 1
nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions
bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
thb_cutoff 0.001 ! cutoff value for three body interactions
write_freq 1 ! write trajectory after so many steps
traj_title AuO ! (no white spaces)
atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file

50
examples/reax/AuO/log.reaxc.auo.18Feb11.linux.1 Normal file
View File

@ -0,0 +1,50 @@
LAMMPS (18 Jan 2011)
# REAX potential for AuO system
# .....
units real
atom_style charge
read_data data.AuO
orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025)
1 by 1 by 1 processor grid
960 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.AuO 2 3
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
dump 1 all atom 30 dump.reax.auo
run 100
Memory usage per processor = 9.86232 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -72201.565 0 -72201.565 -129.89248
100 68.887452 -72075.82 0 -71878.898 22598.806
Loop time of 47.9321 on 1 procs for 100 steps with 960 atoms
Pair time (%) = 41.9124 (87.4412)
Neigh time (%) = 0.252858 (0.527534)
Comm time (%) = 0.0153484 (0.0320212)
Outpt time (%) = 0.00529695 (0.0110509)
Other time (%) = 5.74621 (11.9882)
Nlocal: 960 ave 960 max 960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6708 ave 6708 max 6708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 369164 ave 369164 max 369164 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 369164
Ave neighs/atom = 384.546
Neighbor list builds = 10
Dangerous builds = 0

50
examples/reax/AuO/log.reaxc.auo.18Feb11.linux.4 Normal file
View File

@ -0,0 +1,50 @@
LAMMPS (18 Jan 2011)
# REAX potential for AuO system
# .....
units real
atom_style charge
read_data data.AuO
orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025)
2 by 1 by 2 processor grid
960 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.AuO 2 3
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
dump 1 all atom 30 dump.reax.auo
run 100
Memory usage per processor = 5.18368 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -72201.565 0 -72201.565 -129.90134
100 68.887528 -72075.82 0 -71878.899 22598.686
Loop time of 42.8697 on 4 procs for 100 steps with 960 atoms
Pair time (%) = 37.8474 (88.2849)
Neigh time (%) = 0.0749036 (0.174724)
Comm time (%) = 1.0132 (2.36345)
Outpt time (%) = 0.00368738 (0.00860138)
Other time (%) = 3.93044 (9.16835)
Nlocal: 240 ave 240 max 240 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 3981 ave 3981 max 3981 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 105988 ave 105988 max 105988 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 423952
Ave neighs/atom = 441.617
Neighbor list builds = 10
Dangerous builds = 0

2
examples/reax/AuO/param.qeq Normal file
View File

@ -0,0 +1,2 @@
1 8.5000 16.6244 1.0898
2 6.0000 11.2962 0.9623

29
examples/reax/FeOH3/README Normal file
View File

@ -0,0 +1,29 @@
Disclaimer: Using these force fields for systems they
have not been explicitly trained against may produce
unrealistic results. Please see the README file in
each subdirectory for more detailed information.
Fe/O/H
The follow information is reproduced from:
"Aryanpour, M.; van Duin, A. C. T.; Kubicki,
J. D. J. Phys. Chem. A 2010, 114, 6298-6307"
- The initial force field parameters for the
Fe-Fe parameters were taken from an
earlier force field development
project on bulk-iron metal, based on
DFT-calculations on antiferromagnetic
BCC and FCC. The DFT data can
be found in Ref 31 of the above-mentioned manuscript.
The O/H parameters were taken from the ReaxFF bulk
water description. The Fe/Fe and O/H parameters were
kept fixed to these initial values,
whereas the Fe/O parameters were reoptimized
against the quantum mechanical results
presented in the above-mentioned manuscript.
- Detailed information on the force field parameters
is given in the supporting information of the above mentioned
manuscript.

122
examples/reax/FeOH3/data.FeOH3 Normal file
View File

@ -0,0 +1,122 @@
# FeOH3 example
105 atoms
3 atom types
0 25.000 xlo xhi
0 25.000 ylo yhi
0 25.000 zlo zhi
Masses
1 1.0080
2 15.9994
3 55.8450
Atoms
1 3 0.0 14.63130 11.53919 10.02566
2 2 0.0 14.66818 11.64433 8.31385
3 2 0.0 13.19732 11.59171 10.97982
4 2 0.0 16.09606 11.79339 10.90520
5 1 0.0 15.37579 11.57108 7.64798
6 1 0.0 13.03522 11.61430 11.93898
7 1 0.0 16.34568 11.57890 11.82994
8 3 0.0 4.23334 23.22931 22.91765
9 2 0.0 3.17949 22.76642 21.63236
10 2 0.0 3.72561 23.54563 24.52094
11 2 0.0 5.92362 23.49124 22.55535
12 1 0.0 3.33529 22.57874 20.68991
13 1 0.0 4.19726 23.80080 0.33508
14 1 0.0 6.68129 23.69266 23.13075
15 3 0.0 3.09410 12.02471 16.65602
16 2 0.0 4.53790 11.22867 16.12595
17 2 0.0 1.98216 12.79921 15.59862
18 2 0.0 2.94350 12.44420 18.32254
19 1 0.0 5.24401 10.77330 16.61803
20 1 0.0 1.10176 13.19382 15.77157
21 1 0.0 2.24435 12.85961 18.85529
22 3 0.0 11.46014 6.57998 19.54155
23 2 0.0 11.41247 7.36935 21.07367
24 2 0.0 12.10967 5.02110 19.27082
25 2 0.0 10.74290 7.40346 18.15014
26 1 0.0 11.04310 8.22526 21.35875
27 1 0.0 12.23932 4.47293 18.47557
28 1 0.0 10.67373 7.10685 17.22712
29 3 0.0 11.08460 12.33864 19.28104
30 2 0.0 11.34836 13.23119 20.73896
31 2 0.0 9.92831 11.10473 19.09894
32 2 0.0 12.09164 12.69825 17.89278
33 1 0.0 11.96775 13.94859 20.96031
34 1 0.0 9.68067 10.50031 18.37427
35 1 0.0 12.10206 12.31962 16.99755
36 3 0.0 16.30156 8.77946 9.35117
37 2 0.0 14.89172 7.88636 9.75359
38 2 0.0 16.88966 9.02164 7.73765
39 2 0.0 17.49737 9.08373 10.64053
40 1 0.0 14.48147 7.61584 10.59321
41 1 0.0 17.67137 9.46163 7.36999
42 1 0.0 18.17147 9.79838 10.64156
43 3 0.0 5.13212 13.69884 22.13154
44 2 0.0 5.48279 12.35370 23.11195
45 2 0.0 5.09394 13.69454 20.44390
46 2 0.0 4.66841 15.19478 22.89478
47 1 0.0 5.62303 12.19015 24.06195
48 1 0.0 4.81388 14.30156 19.73513
49 1 0.0 4.45081 16.06980 22.52921
50 3 0.0 20.66764 3.98511 5.60363
51 2 0.0 19.99184 2.40263 5.50286
52 2 0.0 20.51708 5.02486 6.95773
53 2 0.0 21.60880 4.57878 4.24996
54 1 0.0 20.00878 1.72191 4.80697
55 1 0.0 20.82035 5.93286 7.13931
56 1 0.0 22.07480 5.42038 4.11310
57 3 0.0 8.85743 19.34284 21.52754
58 2 0.0 7.27070 20.01992 21.47027
59 2 0.0 9.69182 18.97544 22.97169
60 2 0.0 9.65070 18.93927 20.02944
61 1 0.0 6.71593 20.32474 20.72955
62 1 0.0 10.56063 18.57499 23.16295
63 1 0.0 10.51934 18.54777 19.83721
64 3 0.0 23.51972 10.47305 17.25322
65 2 0.0 23.97098 11.96260 18.04948
66 2 0.0 24.54307 9.59907 16.22117
67 2 0.0 21.90294 9.84477 17.50180
68 1 0.0 23.46396 12.52267 18.66351
69 1 0.0 24.45997 8.77863 15.69939
70 1 0.0 21.46999 9.04903 17.14619
71 3 0.0 5.60291 10.17273 2.44803
72 2 0.0 7.16694 9.77649 3.07411
73 2 0.0 4.24384 10.54236 3.41008
74 2 0.0 5.39786 10.28750 0.72616
75 1 0.0 8.00942 9.55137 2.64434
76 1 0.0 3.31957 10.78047 3.20702
77 1 0.0 4.62129 10.42132 0.15716
78 3 0.0 16.37311 9.22286 18.09708
79 2 0.0 15.78190 8.64503 16.57376
80 2 0.0 16.64835 8.23357 19.45928
81 2 0.0 16.63400 10.94106 18.29447
82 1 0.0 15.62322 9.10143 15.72854
83 1 0.0 16.95513 8.40601 20.36893
84 1 0.0 16.95257 11.45993 19.05240
85 3 0.0 5.28764 18.69912 13.31319
86 2 0.0 5.98620 20.03778 12.47788
87 2 0.0 5.53460 18.35154 14.97223
88 2 0.0 4.20516 17.64051 12.43642
89 1 0.0 5.91944 20.34771 11.55794
90 1 0.0 5.23156 17.63037 15.55409
91 1 0.0 3.72069 16.84340 12.70885
92 3 0.0 14.77099 20.78362 11.41422
93 2 0.0 14.16229 20.18810 9.91169
94 2 0.0 15.97692 21.98487 11.56211
95 2 0.0 14.12859 20.12000 12.89882
96 1 0.0 13.48968 19.51852 9.69561
97 1 0.0 16.41268 22.41296 12.32187
98 1 0.0 14.32168 20.31720 13.83061
99 3 0.0 1.41350 6.47339 10.98887
100 2 0.0 3.11373 6.73061 10.88875
101 2 0.0 0.51986 6.36995 12.45155
102 2 0.0 0.51098 6.26826 9.49521
103 1 0.0 3.72376 6.83273 10.13691
104 1 0.0 24.57790 6.21134 12.64347
105 1 0.0 24.56896 6.08899 9.34052

160
examples/reax/FeOH3/ffield.reax.Fe_O_C_H Normal file
View File

@ -0,0 +1,160 @@
Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
1.6725 !Valency angle conjugation parameter
1.7224 !Triple bond stabilisation parameter
6.8702 !Triple bond stabilisation parameter
60.4850 !C2-correction
1.0588 !Undercoordination parameter
4.6000 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
-55.1978 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
6.0891 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.3989 !Double bond/angle parameter: overcoord
3.9954 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.7796 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.9487 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1645 !Conjugation
1.5591 !vdWaals shielding
0.1000 !Cutoff for bond order (*100)
1.7602 !Valency angle conjugation parameter
0.6991 !Overcoordination parameter
50.0000 !Overcoordination parameter
1.8512 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
0.7903 !Valency angle conjugation parameter
4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
C 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000
9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000
1.2114 0.0000 202.6057 8.9539 34.9289 13.5366 0.8563 0.0000
-2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
-0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000
-19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000
-3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
Fe 1.9506 3.0000 55.8450 2.0308 0.1274 0.7264 -1.0000 3.0000
11.0534 2.2637 3.0000 0.0000 18.3725 1.2457 7.3021 0.0000
-1.2000 0.0000 66.4838 30.0000 1.0000 0.0000 0.8563 0.0000
-16.2040 2.7917 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000
10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr
1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147
0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000
1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652
5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000
2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
1 3 164.4303 82.6772 60.8077 -0.3739 -0.2351 1.0000 10.5036 1.0000
0.4475 -0.2288 7.0250 1.0000 -0.1363 4.8734 0.0000 0.0000
3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
1 4 133.0514 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.0673
0.2350 -0.3500 15.0000 1.0000 -0.1143 4.5217 1.0000 0.0000
2 4 105.0054 0.0000 0.0000 -0.0717 0.0000 0.0000 6.0000 0.0505
0.1000 1.0000 0.0000 1.0000 -0.1216 4.5062 0.0000 0.0000
3 4 65.7713 0.0000 0.0000 0.1366 -0.3000 1.0000 36.0000 0.0494
0.9495 -0.3500 15.0000 1.0000 -0.0555 7.9897 1.0000 0.0000
4 4 38.7471 0.0000 0.0000 0.3595 -0.2000 0.0000 16.0000 0.2749
1.0000 -0.2000 15.0000 1.0000 -0.0771 6.4477 0.0000 0.0000
6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000
2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
1 3 0.1345 1.8422 9.7725 1.2835 1.1576 1.0637
1 4 0.1358 1.8293 10.0425 1.6096 -1.0000 -1.0000
2 4 0.0640 1.6974 11.5167 1.3517 -1.0000 -1.0000
3 4 0.0846 1.4284 10.0808 1.8339 -1.0000 -1.0000
37 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244
1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255
2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
1 1 3 53.9517 7.8968 2.6122 0.0000 3.0000 58.6562 1.0338
3 1 3 76.9627 44.2852 2.4177 -25.3063 1.6334 -50.0000 2.7392
2 1 3 65.0000 16.3141 5.2730 0.0000 0.4448 0.0000 1.4077
1 3 1 72.6199 42.5510 0.7205 0.0000 2.9294 0.0000 1.3096
1 3 3 81.9029 32.2258 1.7397 0.0000 0.9888 68.1072 1.7777
3 3 3 80.7324 30.4554 0.9953 0.0000 3.0000 50.0000 1.0783
1 3 2 70.1101 13.1217 4.4734 0.0000 0.8433 0.0000 3.0000
2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
1 4 1 29.1655 3.3035 0.2000 0.0000 1.1221 0.0000 1.0562
1 1 4 59.8697 2.8115 1.9262 0.0000 0.7602 0.0000 1.4056
1 4 4 25.4591 15.9430 0.9664 0.0000 2.2242 0.0000 1.1088
4 1 4 88.6279 26.0015 1.0328 0.0000 0.2361 0.0000 2.0576
2 1 4 47.3695 16.9204 4.1052 0.0000 0.1000 0.0000 1.0050
2 4 2 34.1965 6.6782 6.5943 0.0000 1.3895 0.0000 1.5365
2 2 4 0.1000 30.0000 3.4094 0.0000 2.4379 0.0000 1.5166
4 2 4 0.0000 8.2994 5.7832 0.0000 2.9873 0.0000 1.7716
2 4 4 21.2590 6.5954 0.9951 0.0000 2.8006 0.0000 1.0000
2 4 4 180.0000 -6.9970 24.3956 0.0000 0.7878 0.0000 1.3672
1 3 4 90.0000 12.8684 1.4601 0.0000 0.8757 0.0000 1.0000
3 1 4 18.8567 24.3753 3.9647 0.0000 0.1000 0.0000 1.5314
3 4 3 79.7335 0.0100 0.1392 0.0000 0.4968 0.0000 2.1948
4 3 4 57.6787 4.8566 2.5768 0.0000 0.7552 0.0000 1.0000
2 3 4 59.4556 10.2025 0.7481 0.0000 1.4521 0.0000 1.0000
3 3 4 73.6721 32.6330 1.7223 0.0000 1.0221 0.0000 1.4351
3 4 4 65.7545 5.6268 4.0645 0.0000 1.7794 0.0000 2.6730
3 2 4 0.0000 4.6026 2.5343 0.0000 0.7284 0.0000 1.1051
2 4 3 34.0653 20.1868 4.7461 0.0000 0.1000 0.0000 1.6752
29 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000
1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000
2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000
1 1 1 3 1.2799 20.7787 -0.5249 -2.5000 -1.0000 0.0000 0.0000
2 1 1 3 1.9159 19.8113 0.7914 -4.6995 -1.0000 0.0000 0.0000
3 1 1 3 -1.4477 16.6853 0.6461 -4.9622 -1.0000 0.0000 0.0000
1 1 3 1 0.4816 19.6316 -0.0057 -2.5000 -1.0000 0.0000 0.0000
1 1 3 2 1.2044 80.0000 -0.3139 -6.1481 -1.0000 0.0000 0.0000
2 1 3 1 -2.5000 31.0191 0.6165 -2.7733 -2.9807 0.0000 0.0000
2 1 3 2 -2.4875 70.8145 0.7582 -4.2274 -3.0000 0.0000 0.0000
1 1 3 3 -0.3566 10.0000 0.0816 -2.6110 -1.9631 0.0000 0.0000
2 1 3 3 -1.4383 80.0000 1.0000 -3.6877 -2.8000 0.0000 0.0000
3 1 3 1 -1.1390 78.0747 -0.0964 -4.5172 -3.0000 0.0000 0.0000
3 1 3 2 -2.5000 70.3345 -1.0000 -5.5315 -3.0000 0.0000 0.0000
3 1 3 3 -2.0234 80.0000 0.1684 -3.1568 -2.6174 0.0000 0.0000
1 3 3 1 1.1637 -17.3637 0.5459 -3.6005 -2.6938 0.0000 0.0000
1 3 3 2 -2.1289 12.8382 1.0000 -5.6657 -2.9759 0.0000 0.0000
2 3 3 2 2.5000 -22.9397 0.6991 -3.3961 -1.0000 0.0000 0.0000
1 3 3 3 2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
2 3 3 3 -2.5000 -2.5103 -1.0000 -2.5000 -1.0000 0.0000 0.0000
3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
1 1 3 3 -0.0002 20.1851 0.1601 -9.0000 -2.0000 0.0000 0.0000
1 3 3 1 0.0002 80.0000 -1.5000 -4.4848 -2.0000 0.0000 0.0000
3 1 3 3 -0.1583 20.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 2.1200 -3.5800 1.4500 19.5000

23
examples/reax/FeOH3/in.FeOH3 Normal file
View File

@ -0,0 +1,23 @@
# REAX potential for Fe/O/H system
# .....
units real
atom_style charge
read_data data.FeOH3
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.Fe_O_C_H H O Fe
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
#dump 1 all atom 30 dump.reax.feoh
run 3000

17
examples/reax/FeOH3/lmp_control Normal file
View File

@ -0,0 +1,17 @@
simulation_name FeOH3_example ! output files will carry this name + their specific ext
tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation
energy_update_freq 1
nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions
bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
thb_cutoff 0.001 ! cutoff value for three body interactions
write_freq 1 ! write trajectory after so many steps
traj_title Fe_OH3 ! (no white spaces)
atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file

50
examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.1 Normal file
View File

@ -0,0 +1,50 @@
LAMMPS (18 Jan 2011)
# REAX potential for Fe/O/H system
# .....
units real
atom_style charge
read_data data.FeOH3
orthogonal box = (0 0 0) to (25 25 25)
1 by 1 by 1 processor grid
105 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.Fe_O_C_H 2 3 4
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
dump 1 all atom 30 dump.reax.feoh
run 3000
Memory usage per processor = 3.16114 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -9715.3326 0 -9715.3326 -139.61126
3000 527.2578 -9636.206 0 -9472.7539 63.147298
Loop time of 26.1413 on 1 procs for 3000 steps with 105 atoms
Pair time (%) = 23.9754 (91.7144)
Neigh time (%) = 0.122616 (0.46905)
Comm time (%) = 0.048074 (0.1839)
Outpt time (%) = 0.018285 (0.0699468)
Other time (%) = 1.97698 (7.56267)
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 647 ave 647 max 647 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3389 ave 3389 max 3389 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3389
Ave neighs/atom = 32.2762
Neighbor list builds = 300
Dangerous builds = 0

50
examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.4 Normal file
View File

@ -0,0 +1,50 @@
LAMMPS (18 Jan 2011)
# REAX potential for Fe/O/H system
# .....
units real
atom_style charge
read_data data.FeOH3
orthogonal box = (0 0 0) to (25 25 25)
1 by 2 by 2 processor grid
105 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.Fe_O_C_H 2 3 4
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
dump 1 all atom 30 dump.reax.feoh
run 3000
Memory usage per processor = 3.2417 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -9715.3326 0 -9715.3326 -139.61126
3000 528.17911 -9636.1936 0 -9472.4559 115.66644
Loop time of 32.2966 on 4 procs for 3000 steps with 105 atoms
Pair time (%) = 20.3011 (62.8582)
Neigh time (%) = 0.0376834 (0.116679)
Comm time (%) = 1.54638 (4.78805)
Outpt time (%) = 0.0282907 (0.0875967)
Other time (%) = 10.3832 (32.1495)
Nlocal: 26.25 ave 34 max 12 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Nghost: 406.5 ave 460 max 347 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 1108.5 ave 1418 max 452 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Total # of neighbors = 4434
Ave neighs/atom = 42.2286
Neighbor list builds = 300
Dangerous builds = 0

3
examples/reax/FeOH3/param.qeq Normal file
View File

@ -0,0 +1,3 @@
1 3.7248 19.2186 0.8203
2 8.5000 16.6244 1.0898
3 1.2457 14.6042 0.7264

21
examples/reax/VOH/README Normal file
View File

@ -0,0 +1,21 @@
Disclaimer: Using these force fields for systems they
have not been explicitly trained against may produce
unrealistic results. Please see the README file in
each subdirectory for more detailed information.
V/O
The follow information is reproduced from:
"Chenoweth, K.; van Duin A.C.T.; Persson, P.;
Cheng M.J.; Oxgaard, J.; Goddard W.A.
J. Phys. Chem. C, 2008, 112, 14645-14654."
- The ReaxFF force field parameters have been fit
to a large quantum mechanics (QM) training set containing over 700
structures and energetics related to bond dissociations, angle
and dihedral distortions, and reactions between hydrocarbons
and vanadium oxide clusters. In addition, the training set
contains charge distributions for small vanadium oxide clusters
and the stabilities of condensed-phase systems
including V2O5, VO2, and V2O3 in addition to metallic V (V0).

118
examples/reax/VOH/data.VOH Normal file
View File

@ -0,0 +1,118 @@
# VOH example
100 atoms
4 atom types
0 25.000 xlo xhi
0 25.000 ylo yhi
0 25.000 zlo zhi
Masses
1 1.0080
2 12.0107
3 15.9994
4 50.9415
Atoms
1 2 0.0 12.35333 12.56112 11.08925
2 4 0.0 12.32916 12.62071 13.13099
3 3 0.0 14.09425 12.56218 13.76130
4 3 0.0 11.42814 11.10330 13.76732
5 3 0.0 11.63260 13.89286 13.64097
6 1 0.0 10.61647 11.29221 14.30535
7 1 0.0 14.38026 13.34626 14.29055
8 1 0.0 11.32479 12.58820 10.70253
9 1 0.0 12.90918 13.42567 10.69612
10 1 0.0 12.84043 11.63643 10.74688
11 2 0.0 0.93670 23.74637 24.45218
12 4 0.0 2.18151 24.36876 0.94725
13 3 0.0 3.93452 24.44779 0.28384
14 3 0.0 2.13668 23.10529 2.33362
15 3 0.0 1.76108 0.74666 1.48323
16 1 0.0 1.82070 23.45305 3.20745
17 1 0.0 4.35555 0.34186 0.31083
18 1 0.0 24.90472 23.68735 24.82586
19 1 0.0 0.97611 24.45631 23.61244
20 1 0.0 1.24583 22.75250 24.09589
21 2 0.0 2.25730 12.18969 18.74792
22 4 0.0 0.67140 13.31162 19.37385
23 3 0.0 0.71106 13.43250 21.24545
24 3 0.0 24.08603 12.44025 18.87949
25 3 0.0 0.70486 14.71920 18.75808
26 1 0.0 23.49516 12.95430 18.26686
27 1 0.0 0.79723 14.34808 21.60818
28 1 0.0 2.24383 12.10285 17.65239
29 1 0.0 3.19860 12.66607 19.06030
30 1 0.0 2.20214 11.18299 19.18774
31 2 0.0 9.32237 8.16220 23.74501
32 4 0.0 9.41775 7.26178 21.91463
33 3 0.0 8.54752 8.34565 20.65588
34 3 0.0 8.50942 5.62151 22.00137
35 3 0.0 10.87539 7.02683 21.48455
36 1 0.0 9.06507 4.82324 21.80615
37 1 0.0 9.11458 8.67119 19.91477
38 1 0.0 9.82196 7.53487 24.49616
39 1 0.0 9.81855 9.14254 23.70532
40 1 0.0 8.27176 8.30387 24.03831
41 2 0.0 9.10113 13.98748 23.44281
42 4 0.0 8.84954 12.89163 21.73780
43 3 0.0 10.01387 13.54293 20.42005
44 3 0.0 7.08992 13.11522 21.12954
45 3 0.0 9.12937 11.39982 21.99065
46 1 0.0 6.55309 12.28287 21.08224
47 1 0.0 10.67858 12.89258 20.08249
48 1 0.0 8.42108 13.62252 24.22498
49 1 0.0 10.13926 13.89766 23.79639
50 1 0.0 8.88118 15.04646 23.24289
51 2 0.0 17.73225 3.40708 8.28945
52 4 0.0 18.49877 5.29835 8.37599
53 3 0.0 19.48472 5.62627 6.81505
54 3 0.0 19.66498 5.40961 9.84118
55 3 0.0 17.38120 6.34466 8.51889
56 1 0.0 19.41208 6.07779 10.52927
57 1 0.0 19.15960 6.37609 6.25924
58 1 0.0 17.15579 3.19557 9.20103
59 1 0.0 17.07197 3.31049 7.41454
60 1 0.0 18.54903 2.67524 8.20436
61 2 0.0 5.18346 20.97409 24.28840
62 4 0.0 7.06396 20.17968 24.34847
63 3 0.0 7.63220 19.82889 22.59578
64 3 0.0 7.00272 18.55243 0.28036
65 3 0.0 8.05085 21.13715 0.03620
66 1 0.0 7.56109 18.51690 1.09952
67 1 0.0 8.44257 20.31624 22.30833
68 1 0.0 4.83239 21.17976 0.30904
69 1 0.0 5.19182 21.91237 23.71419
70 1 0.0 4.49282 20.26573 23.80772
71 2 0.0 21.82701 12.79861 20.63056
72 4 0.0 21.27646 11.09990 19.63611
73 3 0.0 19.52930 10.64327 20.13923
74 3 0.0 22.41924 9.70346 20.14638
75 3 0.0 21.34556 11.30206 18.11274
76 1 0.0 22.94464 9.30084 19.40876
77 1 0.0 18.86743 10.62817 19.40629
78 1 0.0 22.85378 13.07853 20.35349
79 1 0.0 21.14666 13.62206 20.37063
80 1 0.0 21.78702 12.62668 21.71522
81 2 0.0 4.84801 10.63893 5.85720
82 4 0.0 2.99668 11.06158 5.10490
83 3 0.0 3.09505 11.09458 3.23258
84 3 0.0 2.48053 12.76555 5.69567
85 3 0.0 1.96195 10.01780 5.55634
86 1 0.0 1.65323 12.78746 6.24245
87 1 0.0 2.52753 10.43264 2.76734
88 1 0.0 4.80984 10.62196 6.95551
89 1 0.0 5.18492 9.65688 5.49273
90 1 0.0 5.56737 11.40648 5.53568
91 2 0.0 13.58126 9.47098 19.40329
92 4 0.0 14.17691 10.17243 21.22692
93 3 0.0 14.44428 12.02521 21.10583
94 3 0.0 15.81206 9.37183 21.67632
95 3 0.0 13.12907 9.86545 22.30960
96 1 0.0 15.80034 8.83149 22.50703
97 1 0.0 13.87232 12.57457 21.69672
98 1 0.0 13.42563 8.38456 19.45392
99 1 0.0 12.63978 9.95672 19.10431
100 1 0.0 14.35123 9.68789 18.64825

166
examples/reax/VOH/ffield.reax.V_O_C_H Normal file
View File

@ -0,0 +1,166 @@
Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
26.5405 !Valency angle conjugation parameter
1.5105 !Triple bond stabilisation parameter
6.6630 !Triple bond stabilisation parameter
0.0000 !C2-correction
1.0588 !Undercoordination parameter
4.6000 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
-70.1292 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
6.0891 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.3989 !Double bond/angle parameter: overcoord
3.9954 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.7796 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.9487 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1645 !Conjugation
1.5591 !vdWaals shielding
0.1000 !Cutoff for bond order (*100)
2.1365 !Valency angle conjugation parameter
0.6991 !Overcoordination parameter
50.0000 !Overcoordination parameter
1.8512 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
2.6962 !Valency angle conjugation parameter
5 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
C 1.3825 4.0000 12.0000 1.9133 0.1853 0.9000 1.1359 4.0000
9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000
1.2104 0.0000 199.0303 8.6991 34.7289 13.3894 0.8563 0.0000
-2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
H 0.7853 1.0000 1.0080 1.5904 0.0419 1.0206 -0.1000 1.0000
9.3557 5.0518 1.0000 0.0000 121.1250 5.3200 7.4366 1.0000
-0.1000 0.0000 62.4879 1.9771 3.3517 0.7571 1.0698 0.0000
-15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000
10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000
0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 0.9745 0.0000
-3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
V 2.3008 3.0000 50.9415 1.8842 0.2471 0.5518 0.1000 5.0000
12.3750 5.2538 3.0000 0.0000 0.0000 2.1056 5.4975 0.0000
-1.0000 0.0000 117.6300 23.2444 6.5966 1.0000 0.8563 0.0000
-3.2973 2.3344 1.0338 6.0000 3.6411 0.0000 0.0000 0.0000
X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
-0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
-11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 156.5953 100.0397 80.0000 -0.8157 -0.4591 1.0000 37.7369 0.4235
0.4527 -0.1000 9.2605 1.0000 -0.0750 6.8316 1.0000 0.0000
1 2 170.2316 0.0000 0.0000 -0.5931 0.0000 1.0000 6.0000 0.7140
5.2267 1.0000 0.0000 1.0000 -0.0500 6.8315 0.0000 0.0000
2 2 156.0973 0.0000 0.0000 -0.1377 0.0000 1.0000 6.0000 0.8240
2.9907 1.0000 0.0000 1.0000 -0.0593 4.8358 0.0000 0.0000
1 3 160.4802 105.1693 23.3059 -0.3873 -0.1613 1.0000 10.8851 1.0000
0.5341 -0.3174 7.0303 1.0000 -0.1463 5.2913 0.0000 0.0000
3 3 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114
0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000
2 3 180.4373 0.0000 0.0000 -0.8074 0.0000 1.0000 6.0000 0.5514
1.2490 1.0000 0.0000 1.0000 -0.0657 5.0451 0.0000 0.0000
4 4 36.0707 0.0000 0.0000 0.1764 -0.3000 0.0000 16.0000 0.1020
0.0350 -0.3000 16.0000 1.0000 -0.0587 8.4813 0.0000 0.0000
3 4 137.8828 56.4570 0.0000 0.0310 -0.3000 1.0000 36.0000 0.2355
0.7943 -0.2977 15.9401 1.0000 -0.1952 5.0015 1.0000 0.0000
2 4 112.6739 0.0000 0.0000 0.1669 -0.3000 0.0000 36.0000 0.0751
-0.4510 -0.2500 20.0000 1.0000 -0.0822 6.4179 0.0000 0.0000
1 4 130.2004 0.0000 0.0000 -0.3153 -0.3000 1.0000 36.0000 0.6315
0.9750 -0.2500 20.0000 1.0000 -0.1203 6.5055 1.0000 0.0000
6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000
2 3 0.0344 1.6800 10.3247 0.9013 -1.0000 -1.0000
1 3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621
1 4 0.1005 1.7015 12.0291 1.8429 -1.0000 -1.0000
2 4 0.1211 1.6565 10.7328 1.4538 -1.0000 -1.0000
3 4 0.0807 1.9659 10.0132 1.6500 1.5900 -1.0000
35 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 67.2326 22.0695 1.6286 0.0000 1.7959 15.4141 1.8089
1 1 2 65.2527 14.3185 6.2977 0.0000 0.5645 0.0000 1.1530
2 1 2 70.0840 25.3540 3.4508 0.0000 0.0050 0.0000 3.0000
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
1 1 3 49.5561 7.3771 4.9568 0.0000 0.7533 15.9906 1.0010
3 1 3 77.1171 39.8746 2.5403 -24.3902 1.7740 -42.9758 2.1240
2 1 3 65.0000 14.2057 4.8649 0.0000 0.3504 0.0000 1.7185
1 3 1 74.3994 44.7500 0.7982 0.0000 3.0000 0.0000 1.0528
1 3 3 77.9854 36.6201 2.0201 0.0000 0.7434 67.0264 3.0000
3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
1 3 2 71.5018 21.7062 0.4735 0.0000 0.5186 0.0000 1.1793
2 3 3 84.9468 23.3540 1.5057 0.0000 2.6374 0.0000 1.3023
2 3 2 77.0645 10.4737 1.2895 0.0000 0.9924 0.0000 1.1043
1 2 3 0.0000 5.0000 3.0000 0.0000 1.0000 0.0000 1.5000
3 2 3 0.0000 0.0148 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 3 0.0000 9.7025 6.0000 0.0000 0.0000 0.0000 1.0400
3 4 3 68.9780 25.4118 1.8941 0.0000 2.6245 0.0000 1.0010
4 3 4 57.5689 6.3911 5.0236 0.0000 1.0358 0.0000 2.5634
3 3 4 54.0069 6.0419 1.1089 0.0000 2.7213 0.0000 1.5000
1 3 4 67.7243 5.1160 5.6779 0.0000 1.0536 0.0000 1.0010
2 3 4 100.0000 12.7432 1.5773 0.0000 1.3885 0.0000 3.8809
3 4 4 22.6212 4.2523 3.3011 0.0000 1.1185 0.0000 2.2035
1 1 4 70.0000 14.3983 2.0000 0.0000 1.0000 0.0000 1.2000
2 1 4 70.0000 7.0700 2.0000 0.0000 1.0000 0.0000 1.2000
3 1 4 70.8486 39.9493 1.8219 0.0000 1.0000 0.0000 1.1696
1 2 4 0.0000 5.0000 2.0000 0.0000 1.0000 0.0000 1.2000
2 2 4 0.0000 9.0000 2.0000 0.0000 1.0000 0.0000 1.2000
3 2 4 0.0000 5.9843 1.8885 0.0000 1.0000 0.0000 1.2456
1 4 1 70.0000 23.6766 1.0000 0.0000 1.0000 0.0000 1.2000
1 4 2 70.0000 6.0546 1.0000 0.0000 1.0000 0.0000 1.2000
1 4 3 64.7486 23.1702 3.0204 0.0000 1.0000 0.0000 1.0937
2 4 2 65.0000 11.6200 1.0000 0.0000 1.0000 0.0000 1.2000
2 4 3 60.4260 22.5101 3.6090 0.0000 1.0000 0.0000 1.2953
33 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 1 1 1 -0.2500 11.5822 0.1879 -4.7057 -2.2047 0.0000 0.0000
1 1 1 2 -0.2500 31.2596 0.1709 -4.6391 -1.9002 0.0000 0.0000
2 1 1 2 -0.1770 30.0252 0.4340 -5.0019 -2.0697 0.0000 0.0000
1 1 1 3 -0.7098 22.2951 0.0060 -2.5000 -2.1688 0.0000 0.0000
2 1 1 3 -0.3568 22.6472 0.6045 -4.0088 -1.0000 0.0000 0.0000
3 1 1 3 -0.0528 6.8150 0.7498 -5.0913 -1.0000 0.0000 0.0000
1 1 3 1 2.0007 25.5641 -0.0608 -2.6456 -1.1766 0.0000 0.0000
1 1 3 2 -1.1953 42.1545 -1.0000 -8.0821 -1.0000 0.0000 0.0000
2 1 3 1 -0.9284 34.3952 0.7285 -2.5440 -2.4641 0.0000 0.0000
2 1 3 2 -2.5000 79.6980 1.0000 -3.5697 -2.7501 0.0000 0.0000
1 1 3 3 -0.0179 5.0603 -0.1894 -2.5000 -2.0399 0.0000 0.0000
2 1 3 3 -0.5583 80.0000 1.0000 -4.4000 -3.0000 0.0000 0.0000
3 1 3 1 -2.5000 76.0427 -0.0141 -3.7586 -2.9000 0.0000 0.0000
3 1 3 2 0.0345 78.9586 -0.6810 -4.1777 -3.0000 0.0000 0.0000
3 1 3 3 -2.5000 66.3525 0.3986 -3.0293 -3.0000 0.0000 0.0000
1 3 3 1 2.5000 -0.5332 1.0000 -3.5096 -2.9000 0.0000 0.0000
1 3 3 2 -2.5000 3.3219 0.7180 -5.2021 -2.9330 0.0000 0.0000
2 3 3 2 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000
1 3 3 3 0.0531 -17.3983 1.0000 -2.5000 -2.1584 0.0000 0.0000
2 3 3 3 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000
3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
2 3 4 3 0.6439 21.4220 -0.6344 -5.5022 0.0000 0.0000 0.0000
1 3 4 3 -0.5000 26.4579 -1.0000 -6.1063 0.0000 0.0000 0.0000
1 1 3 4 -0.5000 5.9300 -1.0000 -6.1328 0.0000 0.0000 0.0000
2 1 3 4 1.5000 13.6826 0.1478 -2.9478 0.0000 0.0000 0.0000
4 3 3 4 -0.0641 59.7588 -1.0000 -3.5975 0.0000 0.0000 0.0000
3 3 4 3 1.5000 50.0000 0.3000 -4.5000 0.0000 0.0000 0.0000
4 3 4 3 0.0000 0.0000 0.0000 -9.0000 0.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 2.1082 -2.5000 3.0000 23.0000

23
examples/reax/VOH/in.VOH Normal file
View File

@ -0,0 +1,23 @@
# REAX potential for VOH system
# .....
units real
atom_style charge
read_data data.VOH
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.V_O_C_H H C O V
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
#dump 1 all atom 30 dump.reax.voh
run 3000

17
examples/reax/VOH/lmp_control Normal file
View File

@ -0,0 +1,17 @@
simulation_name VOH_example ! output files will carry this name + their specific ext
tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation
energy_update_freq 1
nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions
bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
thb_cutoff 0.001 ! cutoff value for three body interactions
write_freq 1 ! write trajectory after so many steps
traj_title VOH ! (no white spaces)
atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file

50
examples/reax/VOH/log.reaxc.voh.18Feb11.linux.1 Normal file
View File

@ -0,0 +1,50 @@
LAMMPS (18 Jan 2011)
# REAX potential for VOH system
# .....
units real
atom_style charge
read_data data.VOH
orthogonal box = (0 0 0) to (25 25 25)
1 by 1 by 1 processor grid
100 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.V_O_C_H 2 1 3 4
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
dump 1 all atom 30 dump.reax.voh
run 3000
Memory usage per processor = 3.16753 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10246.814 0 -10246.814 42.527005
3000 519.62589 -10195.211 0 -10041.869 -789.30523
Loop time of 31.6405 on 1 procs for 3000 steps with 100 atoms
Pair time (%) = 28.9498 (91.4959)
Neigh time (%) = 0.111138 (0.351253)
Comm time (%) = 0.0515051 (0.162782)
Outpt time (%) = 0.0176251 (0.0557042)
Other time (%) = 2.51046 (7.93434)
Nlocal: 100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 602 ave 602 max 602 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3385 ave 3385 max 3385 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3385
Ave neighs/atom = 33.85
Neighbor list builds = 300
Dangerous builds = 0

50
examples/reax/VOH/log.reaxc.voh.18Feb11.linux.4 Normal file
View File

@ -0,0 +1,50 @@
LAMMPS (18 Jan 2011)
# REAX potential for VOH system
# .....
units real
atom_style charge
read_data data.VOH
orthogonal box = (0 0 0) to (25 25 25)
1 by 2 by 2 processor grid
100 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.V_O_C_H 2 1 3 4
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
dump 1 all atom 30 dump.reax.voh
run 3000
Memory usage per processor = 3.12726 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10246.814 0 -10246.814 42.527008
3000 507.60452 -10189.859 0 -10040.064 -433.64486
Loop time of 35.267 on 4 procs for 3000 steps with 100 atoms
Pair time (%) = 21.3274 (60.4741)
Neigh time (%) = 0.0317798 (0.090112)
Comm time (%) = 1.31544 (3.72995)
Outpt time (%) = 0.018347 (0.0520231)
Other time (%) = 12.574 (35.6538)
Nlocal: 25 ave 38 max 11 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost: 371.25 ave 453 max 285 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 1087 ave 1787 max 421 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 4348
Ave neighs/atom = 43.48
Neighbor list builds = 300
Dangerous builds = 0

4
examples/reax/VOH/param.qeq Normal file
View File

@ -0,0 +1,4 @@
1 5.3200 14.8732 1.0206
2 5.8678 14.0000 0.9000
3 8.5000 17.9978 1.0503
4 2.1056 10.9950 0.5518

28
examples/reax/ZnOH2/README Normal file
View File

@ -0,0 +1,28 @@
Disclaimer: Using these force fields for systems they
have not been explicitly trained against may produce
unrealistic results. Please see the README file in
each subdirectory for more detailed information.
Zn/O/H:
The follow information is reproduced from:
"Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K.
Surface Science 2008, 602, 1020-1031."
"Raymand, D.; van Duin, A. C. T.; Spangberg, D.;
Goddard, W. A.; Hermansson, K. Surface Science
2010, 604, 9-10, 741-752."
- Based on QM calculations for Zn(s), ZnO(s),
and Zn hydroxide clusters [Zn(OH)2 and O(ZnOH)2],
ReaxFF parameters were generated for Zn-O and
Zn-Zn bond energies and for Zn-O-Zn, O-Zn-O,
O-Zn-Zn and Zn-O-H valence angle energies.
- QM calculations were performed for the four
crystal polymorphs of the wurtzite, zincblende,
rocksalt and caesium chloride structures
(the structures are also referred to as h-ZnS,
c-ZnS, NaCl and CsCl, respectively).

122
examples/reax/ZnOH2/data.ZnOH2 Normal file
View File

@ -0,0 +1,122 @@
# ZnOH2 example
105 atoms
3 atom types
0 25.000 xlo xhi
0 25.000 ylo yhi
0 25.000 zlo zhi
Masses
1 1.0080
2 15.9990
3 65.3900
Atoms
1 3 0.0 12.11798 12.78280 12.46474
2 2 0.0 12.30416 12.56916 14.37979
3 2 0.0 12.12265 12.63171 10.53701
4 1 0.0 12.91874 13.12536 14.81289
5 1 0.0 12.65934 11.96727 10.15577
6 3 0.0 1.58040 24.31298 0.61068
7 2 0.0 2.91627 24.72949 1.95019
8 2 0.0 0.48945 23.71942 24.12667
9 1 0.0 3.61429 0.29759 1.69671
10 1 0.0 0.67172 22.87315 23.77336
11 3 0.0 1.38189 13.21679 18.93974
12 2 0.0 24.75026 14.03116 19.59558
13 2 0.0 2.72553 11.96082 18.36057
14 1 0.0 24.80232 14.58872 20.34549
15 1 0.0 2.72772 11.12684 18.78223
16 3 0.0 10.28220 7.25838 22.67157
17 2 0.0 9.71575 6.56657 20.82008
18 2 0.0 9.54424 8.41704 24.03481
19 1 0.0 9.49644 7.16185 20.12191
20 1 0.0 8.69705 8.28870 24.40622
21 3 0.0 8.77480 12.96987 22.47649
22 2 0.0 8.66515 12.00764 20.79751
23 2 0.0 9.22897 14.11643 23.96904
24 1 0.0 9.35719 12.11042 20.17651
25 1 0.0 8.94019 15.00536 23.93842
26 3 0.0 14.01728 9.20480 11.81342
27 2 0.0 15.54778 10.36845 11.59125
28 2 0.0 12.30605 8.39415 12.20116
29 1 0.0 16.34372 10.11892 12.01518
30 1 0.0 11.75428 8.82781 12.82011
31 3 0.0 3.31959 14.28210 24.72110
32 2 0.0 2.70076 15.80638 23.69735
33 2 0.0 3.57881 12.68952 0.78967
34 1 0.0 2.87681 16.65260 24.05533
35 1 0.0 2.95652 12.53609 1.47088
36 3 0.0 18.02652 4.79906 8.51043
37 2 0.0 18.94853 6.50297 8.53165
38 2 0.0 17.36977 2.99183 8.29669
39 1 0.0 19.03997 6.96466 7.72300
40 1 0.0 17.99667 2.29846 8.31262
41 3 0.0 6.52020 20.57673 24.60168
42 2 0.0 8.21127 19.64145 24.44360
43 2 0.0 4.74514 21.32679 24.40734
44 1 0.0 8.80366 19.92974 23.77942
45 1 0.0 4.09966 20.76648 24.02713
46 3 0.0 21.56715 11.68831 19.78805
47 2 0.0 21.06032 10.04683 18.89933
48 2 0.0 21.59033 13.26327 20.91213
49 1 0.0 20.14609 9.92081 18.74583
50 1 0.0 22.11031 13.23728 21.68877
51 3 0.0 3.46476 10.81470 5.54977
52 2 0.0 1.81531 11.35666 4.68960
53 2 0.0 5.26606 10.43021 6.14328
54 1 0.0 1.58282 10.91371 3.89945
55 1 0.0 5.91838 11.07051 5.94665
56 3 0.0 11.47463 5.52361 20.53283
57 2 0.0 12.03967 6.22280 22.37265
58 2 0.0 11.86155 4.50111 18.90066
59 1 0.0 12.85331 6.71281 22.45500
60 1 0.0 12.46688 3.79830 18.92313
61 3 0.0 13.84325 9.73776 20.81219
62 2 0.0 14.64076 10.58418 22.35938
63 2 0.0 13.28566 9.07063 19.08653
64 1 0.0 14.24006 11.36576 22.68132
65 1 0.0 13.82499 9.29075 18.35388
66 3 0.0 3.56971 19.75123 16.14741
67 2 0.0 2.61000 18.27004 16.94796
68 2 0.0 4.24529 21.22096 15.08479
69 1 0.0 2.45624 17.51671 16.41547
70 1 0.0 3.64162 21.89789 14.85702
71 3 0.0 12.89964 21.66576 13.71630
72 2 0.0 13.40113 22.26753 15.48824
73 2 0.0 12.08396 20.91476 12.13021
74 1 0.0 13.39875 21.63410 16.17637
75 1 0.0 11.19771 21.15305 11.95014
76 3 0.0 24.61573 7.23215 13.93967
77 2 0.0 22.71382 6.90606 14.01512
78 2 0.0 1.48982 7.78336 13.53204
79 1 0.0 22.29828 6.44977 13.31505
80 1 0.0 1.65344 8.71176 13.33278
81 3 0.0 17.88434 8.12367 3.54514
82 2 0.0 19.27721 9.14063 4.42293
83 2 0.0 16.79998 6.83289 2.59685
84 1 0.0 19.51530 9.96222 4.04489
85 1 0.0 17.23105 6.25138 2.00467
86 3 0.0 9.87871 1.60680 24.83330
87 2 0.0 9.85901 1.39615 22.90756
88 2 0.0 9.46800 1.80406 1.71444
89 1 0.0 9.43925 2.06388 22.40490
90 1 0.0 8.80208 1.25329 2.07177
91 3 0.0 0.78894 6.68436 23.75692
92 2 0.0 1.91858 5.41167 24.68689
93 2 0.0 24.59213 7.68039 22.60451
94 1 0.0 2.54601 4.94359 24.17511
95 1 0.0 23.78283 7.26758 22.38117
96 3 0.0 3.18381 6.68568 13.82109
97 2 0.0 2.57422 5.10796 14.84012
98 2 0.0 4.95907 7.17379 13.16284
99 1 0.0 2.10641 5.31182 15.62965
100 1 0.0 5.47671 6.53998 12.70878
101 3 0.0 8.53378 12.86625 3.93332
102 2 0.0 10.16990 12.00286 4.50825
103 2 0.0 6.71801 13.53392 3.83669
104 1 0.0 10.20734 11.07072 4.44278
105 1 0.0 6.37259 13.93509 4.60760

97
examples/reax/ZnOH2/ffield.reax.ZnOH Normal file
View File

@ -0,0 +1,97 @@
Reactive MD-force field: water/zinc: Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752.
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
26.5405 !Valency angle conjugation parameter
1.7224 !Triple bond stabilisation parameter
6.8702 !Triple bond stabilisation parameter
60.4850 !C2-correction
1.0588 !Undercoordination parameter
4.6000 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
-70.5044 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
6.0891 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.3989 !Double bond/angle parameter: overcoord
3.9954 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.7796 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.9487 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1645 !Conjugation
1.5591 !vdWaals shielding
0.1000 !Cutoff for bond order (*100)
2.1365 !Valency angle conjugation parameter
0.6991 !Overcoordination parameter
50.0000 !Overcoordination parameter
1.8512 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
2.6962 !Valency angle conjugation parameter
4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
-0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000
-19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000
-3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
Zn 1.8862 2.0000 65.3900 1.9200 0.2998 0.4828 -1.6836 2.0000
11.5134 18.3776 2.0000 0.0078 0.0000 2.0219 5.7915 0.0000
-1.2000 0.0000 266.4838 5.3430 10.1260 0.7590 0.0000 0.0000
-3.0614 2.1158 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
-0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
-11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
2 2 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
1 2 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
1 3 0.0000 0.0000 0.0000 0.0000 -0.5000 1.0000 50.0000 0.5000
0.5000 -0.5000 30.0000 1.0000 -0.2000 8.0000 0.0000 0.0000
2 3 159.9755 0.0000 0.0000 -0.4548 -0.5000 0.0000 35.0000 0.0375
1.3099 -0.5000 25.0000 0.0000 -0.4787 4.6717 0.0000 0.0000
3 3 38.4643 0.0000 0.0000 -0.6944 -0.2000 0.0000 16.0000 0.2129
0.5059 -0.2000 15.0000 0.0000 -0.0814 6.0333 0.0000 0.0000
3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
2 3 0.2744 2.1414 9.7703 1.9804 -1.0000 -1.0000
1 3 0.0987 1.8227 12.0654 0.1000 -1.0000 -1.0000
11 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
2 2 2 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
1 2 1 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
1 2 3 77.5446 9.9016 2.3157 0.0000 0.4543 0.0000 2.3770
2 3 2 10.8790 38.9915 0.7072 0.0000 2.0000 0.0000 2.6162
3 2 3 37.5284 32.3525 0.2657 0.0000 0.4403 0.0000 1.1000
2 3 3 16.9624 30.3241 0.2697 0.0000 2.0000 0.0000 3.0708
2 2 3 60.0000 20.0000 0.5000 0.0000 1.0000 0.0000 2.0000
3 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 2 2 1 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000
1 2 2 2 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000
2 2 2 2 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
2 1 2 2.1200 -3.5800 1.4500 19.5000

23
examples/reax/ZnOH2/in.ZnOH2 Normal file
View File

@ -0,0 +1,23 @@
# REAX potential for ZnOH2 system
# .....
units real
atom_style charge
read_data data.ZnOH2
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.ZnOH H O Zn
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
#dump 1 all atom 30 dump.reax.znoh
run 3000

17
examples/reax/ZnOH2/lmp_control Normal file
View File

@ -0,0 +1,17 @@
simulation_name ZnOH2_example ! output files will carry this name + their specific ext
tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation
energy_update_freq 1
nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions
bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
thb_cutoff 0.001 ! cutoff value for three body interactions
write_freq 1 ! write trajectory after so many steps
traj_title ZnOH2 ! (no white spaces)
atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file

50
examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.1 Normal file
View File

@ -0,0 +1,50 @@
LAMMPS (18 Jan 2011)
# REAX potential for ZnOH2 system
# .....
units real
atom_style charge
read_data data.ZnOH2
orthogonal box = (0 0 0) to (25 25 25)
1 by 1 by 1 processor grid
105 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.ZnOH 1 2 3
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
dump 1 all atom 30 dump.reax.znoh
run 3000
Memory usage per processor = 3.1717 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -7900.2668 0 -7900.2668 60.076093
3000 546.29009 -7937.7702 0 -7768.418 -754.7834
Loop time of 21.5906 on 1 procs for 3000 steps with 105 atoms
Pair time (%) = 19.4307 (89.9965)
Neigh time (%) = 0.120478 (0.558014)
Comm time (%) = 0.0459824 (0.212974)
Outpt time (%) = 0.0180607 (0.0836508)
Other time (%) = 1.9753 (9.14891)
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 649 ave 649 max 649 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3959 ave 3959 max 3959 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3959
Ave neighs/atom = 37.7048
Neighbor list builds = 300
Dangerous builds = 0

50
examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.4 Normal file
View File

@ -0,0 +1,50 @@
LAMMPS (18 Jan 2011)
# REAX potential for ZnOH2 system
# .....
units real
atom_style charge
read_data data.ZnOH2
orthogonal box = (0 0 0) to (25 25 25)
1 by 2 by 2 processor grid
105 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.ZnOH 1 2 3
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
dump 1 all atom 30 dump.reax.znoh
run 3000
Memory usage per processor = 3.12752 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -7900.2668 0 -7900.2668 60.076093
3000 548.4473 -7938.3751 0 -7768.3542 -811.9332
Loop time of 24.5601 on 4 procs for 3000 steps with 105 atoms
Pair time (%) = 14.946 (60.855)
Neigh time (%) = 0.0340881 (0.138795)
Comm time (%) = 1.40431 (5.71784)
Outpt time (%) = 0.0192205 (0.0782589)
Other time (%) = 8.15644 (33.2101)
Nlocal: 26.25 ave 45 max 15 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost: 399 ave 509 max 295 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs: 1146.25 ave 2055 max 700 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 4585
Ave neighs/atom = 43.6667
Neighbor list builds = 300
Dangerous builds = 0

3
examples/reax/ZnOH2/param.qeq Normal file
View File

@ -0,0 +1,3 @@
1 3.7248 19.2186 0.8203
2 8.5000 16.6244 1.0898
3 2.0219 11.5830 0.4828