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eltonfc/10x10.dat Secret

Created October 6, 2021 03:48
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LAMMPS periodic hexagonal sheet
Raw
10x10.dat
10x10.dat (written by ASE)
100 atoms
300 bonds
600 angles
200 impropers
1 atom types
1 bond types
1 angle types
1 improper types
0.0 246 xlo xhi
0.0 213.04224933097191 ylo yhi
0.0 3.75 zlo zhi
-122.99999999999996 0 0 xy xz yz
Masses
1 1201.1
Atoms
1 0 1 0 0 0
2 0 1 24.600000000000001 0 0
3 0 1 49.200000000000003 0 0
4 0 1 73.800000000000011 0 0
5 0 1 98.400000000000006 0 0
6 0 1 123 0 0
7 0 1 147.60000000000002 0 0
8 0 1 172.20000000000002 0 0
9 0 1 196.80000000000001 0 0
10 0 1 221.40000000000001 0 0
11 0 1 -12.299999999999995 21.304224933097192 0
12 0 1 12.300000000000006 21.304224933097192 0
13 0 1 36.900000000000006 21.304224933097192 0
14 0 1 61.500000000000014 21.304224933097192 0
15 0 1 86.100000000000009 21.304224933097192 0
16 0 1 110.7 21.304224933097192 0
17 0 1 135.30000000000004 21.304224933097192 0
18 0 1 159.90000000000003 21.304224933097192 0
19 0 1 184.50000000000003 21.304224933097192 0
20 0 1 209.10000000000002 21.304224933097192 0
21 0 1 -24.599999999999991 42.608449866194384 0
22 0 1 1.0658141036401503e-14 42.608449866194384 0
23 0 1 24.600000000000012 42.608449866194384 0
24 0 1 49.200000000000017 42.608449866194384 0
25 0 1 73.800000000000011 42.608449866194384 0
26 0 1 98.400000000000006 42.608449866194384 0
27 0 1 123.00000000000003 42.608449866194384 0
28 0 1 147.60000000000002 42.608449866194384 0
29 0 1 172.20000000000002 42.608449866194384 0
30 0 1 196.80000000000001 42.608449866194384 0
31 0 1 -36.899999999999984 63.91267479929158 0
32 0 1 -12.299999999999983 63.91267479929158 0
33 0 1 12.300000000000018 63.91267479929158 0
34 0 1 36.900000000000027 63.91267479929158 0
35 0 1 61.500000000000021 63.91267479929158 0
36 0 1 86.100000000000023 63.91267479929158 0
37 0 1 110.70000000000005 63.91267479929158 0
38 0 1 135.30000000000004 63.91267479929158 0
39 0 1 159.90000000000003 63.91267479929158 0
40 0 1 184.50000000000003 63.91267479929158 0
41 0 1 -49.199999999999982 85.216899732388768 0
42 0 1 -24.59999999999998 85.216899732388768 0
43 0 1 2.1316282072803006e-14 85.216899732388768 0
44 0 1 24.60000000000003 85.216899732388768 0
45 0 1 49.200000000000024 85.216899732388768 0
46 0 1 73.800000000000011 85.216899732388768 0
47 0 1 98.400000000000034 85.216899732388768 0
48 0 1 123.00000000000003 85.216899732388768 0
49 0 1 147.60000000000002 85.216899732388768 0
50 0 1 172.20000000000002 85.216899732388768 0
51 0 1 -61.499999999999979 106.52112466548596 0
52 0 1 -36.899999999999977 106.52112466548596 0
53 0 1 -12.299999999999976 106.52112466548596 0
54 0 1 12.300000000000033 106.52112466548596 0
55 0 1 36.900000000000027 106.52112466548596 0
56 0 1 61.500000000000021 106.52112466548596 0
57 0 1 86.100000000000051 106.52112466548596 0
58 0 1 110.70000000000005 106.52112466548596 0
59 0 1 135.30000000000004 106.52112466548596 0
60 0 1 159.90000000000003 106.52112466548596 0
61 0 1 -73.799999999999969 127.82534959858316 0
62 0 1 -49.199999999999967 127.82534959858316 0
63 0 1 -24.599999999999966 127.82534959858316 0
64 0 1 4.2632564145606011e-14 127.82534959858316 0
65 0 1 24.600000000000037 127.82534959858316 0
66 0 1 49.200000000000031 127.82534959858316 0
67 0 1 73.800000000000054 127.82534959858316 0
68 0 1 98.400000000000048 127.82534959858316 0
69 0 1 123.00000000000004 127.82534959858316 0
70 0 1 147.60000000000002 127.82534959858316 0
71 0 1 -86.099999999999966 149.12957453168033 0
72 0 1 -61.499999999999964 149.12957453168033 0
73 0 1 -36.899999999999963 149.12957453168033 0
74 0 1 -12.299999999999955 149.12957453168033 0
75 0 1 12.30000000000004 149.12957453168033 0
76 0 1 36.900000000000034 149.12957453168033 0
77 0 1 61.500000000000057 149.12957453168033 0
78 0 1 86.100000000000051 149.12957453168033 0
79 0 1 110.70000000000005 149.12957453168033 0
80 0 1 135.30000000000004 149.12957453168033 0
81 0 1 -98.399999999999963 170.43379946477754 0
82 0 1 -73.799999999999955 170.43379946477754 0
83 0 1 -49.19999999999996 170.43379946477754 0
84 0 1 -24.599999999999952 170.43379946477754 0
85 0 1 4.2632564145606011e-14 170.43379946477754 0
86 0 1 24.600000000000037 170.43379946477754 0
87 0 1 49.20000000000006 170.43379946477754 0
88 0 1 73.800000000000054 170.43379946477754 0
89 0 1 98.400000000000048 170.43379946477754 0
90 0 1 123.00000000000004 170.43379946477754 0
91 0 1 -110.69999999999996 191.73802439787474 0
92 0 1 -86.099999999999966 191.73802439787474 0
93 0 1 -61.499999999999957 191.73802439787474 0
94 0 1 -36.899999999999949 191.73802439787474 0
95 0 1 -12.299999999999955 191.73802439787474 0
96 0 1 12.30000000000004 191.73802439787474 0
97 0 1 36.900000000000063 191.73802439787474 0
98 0 1 61.500000000000057 191.73802439787474 0
99 0 1 86.100000000000051 191.73802439787474 0
100 0 1 110.70000000000005 191.73802439787474 0
Bonds
1 1 1 2
2 1 1 10
3 1 1 11
4 1 1 12
5 1 1 91
6 1 1 100
7 1 2 3
8 1 2 12
9 1 2 13
10 1 2 91
11 1 2 92
12 1 3 4
13 1 3 13
14 1 3 14
15 1 3 92
16 1 3 93
17 1 4 5
18 1 4 14
19 1 4 15
20 1 4 93
21 1 4 94
22 1 5 6
23 1 5 15
24 1 5 16
25 1 5 94
26 1 5 95
27 1 6 7
28 1 6 16
29 1 6 17
30 1 6 95
31 1 6 96
32 1 7 8
33 1 7 17
34 1 7 18
35 1 7 96
36 1 7 97
37 1 8 9
38 1 8 18
39 1 8 19
40 1 8 97
41 1 8 98
42 1 9 10
43 1 9 19
44 1 9 20
45 1 9 98
46 1 9 99
47 1 10 11
48 1 10 20
49 1 10 99
50 1 10 100
51 1 11 12
52 1 11 20
53 1 11 21
54 1 11 22
55 1 12 13
56 1 12 22
57 1 12 23
58 1 13 14
59 1 13 23
60 1 13 24
61 1 14 15
62 1 14 24
63 1 14 25
64 1 15 16
65 1 15 25
66 1 15 26
67 1 16 17
68 1 16 26
69 1 16 27
70 1 17 18
71 1 17 27
72 1 17 28
73 1 18 19
74 1 18 28
75 1 18 29
76 1 19 20
77 1 19 29
78 1 19 30
79 1 20 21
80 1 20 30
81 1 21 22
82 1 21 30
83 1 21 31
84 1 21 32
85 1 22 23
86 1 22 32
87 1 22 33
88 1 23 24
89 1 23 33
90 1 23 34
91 1 24 25
92 1 24 34
93 1 24 35
94 1 25 26
95 1 25 35
96 1 25 36
97 1 26 27
98 1 26 36
99 1 26 37
100 1 27 28
101 1 27 37
102 1 27 38
103 1 28 29
104 1 28 38
105 1 28 39
106 1 29 30
107 1 29 39
108 1 29 40
109 1 30 31
110 1 30 40
111 1 31 32
112 1 31 40
113 1 31 41
114 1 31 42
115 1 32 33
116 1 32 42
117 1 32 43
118 1 33 34
119 1 33 43
120 1 33 44
121 1 34 35
122 1 34 44
123 1 34 45
124 1 35 36
125 1 35 45
126 1 35 46
127 1 36 37
128 1 36 46
129 1 36 47
130 1 37 38
131 1 37 47
132 1 37 48
133 1 38 39
134 1 38 48
135 1 38 49
136 1 39 40
137 1 39 49
138 1 39 50
139 1 40 41
140 1 40 50
141 1 41 42
142 1 41 50
143 1 41 51
144 1 41 52
145 1 42 43
146 1 42 52
147 1 42 53
148 1 43 44
149 1 43 53
150 1 43 54
151 1 44 45
152 1 44 54
153 1 44 55
154 1 45 46
155 1 45 55
156 1 45 56
157 1 46 47
158 1 46 56
159 1 46 57
160 1 47 48
161 1 47 57
162 1 47 58
163 1 48 49
164 1 48 58
165 1 48 59
166 1 49 50
167 1 49 59
168 1 49 60
169 1 50 51
170 1 50 60
171 1 51 52
172 1 51 60
173 1 51 61
174 1 51 62
175 1 52 53
176 1 52 62
177 1 52 63
178 1 53 54
179 1 53 63
180 1 53 64
181 1 54 55
182 1 54 64
183 1 54 65
184 1 55 56
185 1 55 65
186 1 55 66
187 1 56 57
188 1 56 66
189 1 56 67
190 1 57 58
191 1 57 67
192 1 57 68
193 1 58 59
194 1 58 68
195 1 58 69
196 1 59 60
197 1 59 69
198 1 59 70
199 1 60 61
200 1 60 70
201 1 61 62
202 1 61 70
203 1 61 71
204 1 61 72
205 1 62 63
206 1 62 72
207 1 62 73
208 1 63 64
209 1 63 73
210 1 63 74
211 1 64 65
212 1 64 74
213 1 64 75
214 1 65 66
215 1 65 75
216 1 65 76
217 1 66 67
218 1 66 76
219 1 66 77
220 1 67 68
221 1 67 77
222 1 67 78
223 1 68 69
224 1 68 78
225 1 68 79
226 1 69 70
227 1 69 79
228 1 69 80
229 1 70 71
230 1 70 80
231 1 71 72
232 1 71 80
233 1 71 81
234 1 71 82
235 1 72 73
236 1 72 82
237 1 72 83
238 1 73 74
239 1 73 83
240 1 73 84
241 1 74 75
242 1 74 84
243 1 74 85
244 1 75 76
245 1 75 85
246 1 75 86
247 1 76 77
248 1 76 86
249 1 76 87
250 1 77 78
251 1 77 87
252 1 77 88
253 1 78 79
254 1 78 88
255 1 78 89
256 1 79 80
257 1 79 89
258 1 79 90
259 1 80 81
260 1 80 90
261 1 81 82
262 1 81 90
263 1 81 91
264 1 81 92
265 1 82 83
266 1 82 92
267 1 82 93
268 1 83 84
269 1 83 93
270 1 83 94
271 1 84 85
272 1 84 94
273 1 84 95
274 1 85 86
275 1 85 95
276 1 85 96
277 1 86 87
278 1 86 96
279 1 86 97
280 1 87 88
281 1 87 97
282 1 87 98
283 1 88 89
284 1 88 98
285 1 88 99
286 1 89 90
287 1 89 99
288 1 89 100
289 1 90 91
290 1 90 100
291 1 91 92
292 1 91 100
293 1 92 93
294 1 93 94
295 1 94 95
296 1 95 96
297 1 96 97
298 1 97 98
299 1 98 99
300 1 99 100
Angles
1 1 2 1 12
2 1 2 1 91
3 1 10 1 11
4 1 10 1 100
5 1 11 1 12
6 1 91 1 100
7 1 1 2 12
8 1 1 2 91
9 1 3 2 13
10 1 3 2 92
11 1 12 2 13
12 1 91 2 92
13 1 2 3 13
14 1 2 3 92
15 1 4 3 14
16 1 4 3 93
17 1 13 3 14
18 1 92 3 93
19 1 3 4 14
20 1 3 4 93
21 1 5 4 15
22 1 5 4 94
23 1 14 4 15
24 1 93 4 94
25 1 4 5 15
26 1 4 5 94
27 1 6 5 16
28 1 6 5 95
29 1 15 5 16
30 1 94 5 95
31 1 5 6 16
32 1 5 6 95
33 1 7 6 17
34 1 7 6 96
35 1 16 6 17
36 1 95 6 96
37 1 6 7 17
38 1 6 7 96
39 1 8 7 18
40 1 8 7 97
41 1 17 7 18
42 1 96 7 97
43 1 7 8 18
44 1 7 8 97
45 1 9 8 19
46 1 9 8 98
47 1 18 8 19
48 1 97 8 98
49 1 8 9 19
50 1 8 9 98
51 1 10 9 20
52 1 10 9 99
53 1 19 9 20
54 1 98 9 99
55 1 1 10 11
56 1 1 10 100
57 1 9 10 20
58 1 9 10 99
59 1 11 10 20
60 1 99 10 100
61 1 1 11 10
62 1 1 11 12
63 1 10 11 20
64 1 12 11 22
65 1 20 11 21
66 1 21 11 22
67 1 1 12 2
68 1 1 12 11
69 1 2 12 13
70 1 11 12 22
71 1 13 12 23
72 1 22 12 23
73 1 2 13 3
74 1 2 13 12
75 1 3 13 14
76 1 12 13 23
77 1 14 13 24
78 1 23 13 24
79 1 3 14 4
80 1 3 14 13
81 1 4 14 15
82 1 13 14 24
83 1 15 14 25
84 1 24 14 25
85 1 4 15 5
86 1 4 15 14
87 1 5 15 16
88 1 14 15 25
89 1 16 15 26
90 1 25 15 26
91 1 5 16 6
92 1 5 16 15
93 1 6 16 17
94 1 15 16 26
95 1 17 16 27
96 1 26 16 27
97 1 6 17 7
98 1 6 17 16
99 1 7 17 18
100 1 16 17 27
101 1 18 17 28
102 1 27 17 28
103 1 7 18 8
104 1 7 18 17
105 1 8 18 19
106 1 17 18 28
107 1 19 18 29
108 1 28 18 29
109 1 8 19 9
110 1 8 19 18
111 1 9 19 20
112 1 18 19 29
113 1 20 19 30
114 1 29 19 30
115 1 9 20 10
116 1 9 20 19
117 1 10 20 11
118 1 11 20 21
119 1 19 20 30
120 1 21 20 30
121 1 11 21 20
122 1 11 21 22
123 1 20 21 30
124 1 22 21 32
125 1 30 21 31
126 1 31 21 32
127 1 11 22 12
128 1 11 22 21
129 1 12 22 23
130 1 21 22 32
131 1 23 22 33
132 1 32 22 33
133 1 12 23 13
134 1 12 23 22
135 1 13 23 24
136 1 22 23 33
137 1 24 23 34
138 1 33 23 34
139 1 13 24 14
140 1 13 24 23
141 1 14 24 25
142 1 23 24 34
143 1 25 24 35
144 1 34 24 35
145 1 14 25 15
146 1 14 25 24
147 1 15 25 26
148 1 24 25 35
149 1 26 25 36
150 1 35 25 36
151 1 15 26 16
152 1 15 26 25
153 1 16 26 27
154 1 25 26 36
155 1 27 26 37
156 1 36 26 37
157 1 16 27 17
158 1 16 27 26
159 1 17 27 28
160 1 26 27 37
161 1 28 27 38
162 1 37 27 38
163 1 17 28 18
164 1 17 28 27
165 1 18 28 29
166 1 27 28 38
167 1 29 28 39
168 1 38 28 39
169 1 18 29 19
170 1 18 29 28
171 1 19 29 30
172 1 28 29 39
173 1 30 29 40
174 1 39 29 40
175 1 19 30 20
176 1 19 30 29
177 1 20 30 21
178 1 21 30 31
179 1 29 30 40
180 1 31 30 40
181 1 21 31 30
182 1 21 31 32
183 1 30 31 40
184 1 32 31 42
185 1 40 31 41
186 1 41 31 42
187 1 21 32 22
188 1 21 32 31
189 1 22 32 33
190 1 31 32 42
191 1 33 32 43
192 1 42 32 43
193 1 22 33 23
194 1 22 33 32
195 1 23 33 34
196 1 32 33 43
197 1 34 33 44
198 1 43 33 44
199 1 23 34 24
200 1 23 34 33
201 1 24 34 35
202 1 33 34 44
203 1 35 34 45
204 1 44 34 45
205 1 24 35 25
206 1 24 35 34
207 1 25 35 36
208 1 34 35 45
209 1 36 35 46
210 1 45 35 46
211 1 25 36 26
212 1 25 36 35
213 1 26 36 37
214 1 35 36 46
215 1 37 36 47
216 1 46 36 47
217 1 26 37 27
218 1 26 37 36
219 1 27 37 38
220 1 36 37 47
221 1 38 37 48
222 1 47 37 48
223 1 27 38 28
224 1 27 38 37
225 1 28 38 39
226 1 37 38 48
227 1 39 38 49
228 1 48 38 49
229 1 28 39 29
230 1 28 39 38
231 1 29 39 40
232 1 38 39 49
233 1 40 39 50
234 1 49 39 50
235 1 29 40 30
236 1 29 40 39
237 1 30 40 31
238 1 31 40 41
239 1 39 40 50
240 1 41 40 50
241 1 31 41 40
242 1 31 41 42
243 1 40 41 50
244 1 42 41 52
245 1 50 41 51
246 1 51 41 52
247 1 31 42 32
248 1 31 42 41
249 1 32 42 43
250 1 41 42 52
251 1 43 42 53
252 1 52 42 53
253 1 32 43 33
254 1 32 43 42
255 1 33 43 44
256 1 42 43 53
257 1 44 43 54
258 1 53 43 54
259 1 33 44 34
260 1 33 44 43
261 1 34 44 45
262 1 43 44 54
263 1 45 44 55
264 1 54 44 55
265 1 34 45 35
266 1 34 45 44
267 1 35 45 46
268 1 44 45 55
269 1 46 45 56
270 1 55 45 56
271 1 35 46 36
272 1 35 46 45
273 1 36 46 47
274 1 45 46 56
275 1 47 46 57
276 1 56 46 57
277 1 36 47 37
278 1 36 47 46
279 1 37 47 48
280 1 46 47 57
281 1 48 47 58
282 1 57 47 58
283 1 37 48 38
284 1 37 48 47
285 1 38 48 49
286 1 47 48 58
287 1 49 48 59
288 1 58 48 59
289 1 38 49 39
290 1 38 49 48
291 1 39 49 50
292 1 48 49 59
293 1 50 49 60
294 1 59 49 60
295 1 39 50 40
296 1 39 50 49
297 1 40 50 41
298 1 41 50 51
299 1 49 50 60
300 1 51 50 60
301 1 41 51 50
302 1 41 51 52
303 1 50 51 60
304 1 52 51 62
305 1 60 51 61
306 1 61 51 62
307 1 41 52 42
308 1 41 52 51
309 1 42 52 53
310 1 51 52 62
311 1 53 52 63
312 1 62 52 63
313 1 42 53 43
314 1 42 53 52
315 1 43 53 54
316 1 52 53 63
317 1 54 53 64
318 1 63 53 64
319 1 43 54 44
320 1 43 54 53
321 1 44 54 55
322 1 53 54 64
323 1 55 54 65
324 1 64 54 65
325 1 44 55 45
326 1 44 55 54
327 1 45 55 56
328 1 54 55 65
329 1 56 55 66
330 1 65 55 66
331 1 45 56 46
332 1 45 56 55
333 1 46 56 57
334 1 55 56 66
335 1 57 56 67
336 1 66 56 67
337 1 46 57 47
338 1 46 57 56
339 1 47 57 58
340 1 56 57 67
341 1 58 57 68
342 1 67 57 68
343 1 47 58 48
344 1 47 58 57
345 1 48 58 59
346 1 57 58 68
347 1 59 58 69
348 1 68 58 69
349 1 48 59 49
350 1 48 59 58
351 1 49 59 60
352 1 58 59 69
353 1 60 59 70
354 1 69 59 70
355 1 49 60 50
356 1 49 60 59
357 1 50 60 51
358 1 51 60 61
359 1 59 60 70
360 1 61 60 70
361 1 51 61 60
362 1 51 61 62
363 1 60 61 70
364 1 62 61 72
365 1 70 61 71
366 1 71 61 72
367 1 51 62 52
368 1 51 62 61
369 1 52 62 63
370 1 61 62 72
371 1 63 62 73
372 1 72 62 73
373 1 52 63 53
374 1 52 63 62
375 1 53 63 64
376 1 62 63 73
377 1 64 63 74
378 1 73 63 74
379 1 53 64 54
380 1 53 64 63
381 1 54 64 65
382 1 63 64 74
383 1 65 64 75
384 1 74 64 75
385 1 54 65 55
386 1 54 65 64
387 1 55 65 66
388 1 64 65 75
389 1 66 65 76
390 1 75 65 76
391 1 55 66 56
392 1 55 66 65
393 1 56 66 67
394 1 65 66 76
395 1 67 66 77
396 1 76 66 77
397 1 56 67 57
398 1 56 67 66
399 1 57 67 68
400 1 66 67 77
401 1 68 67 78
402 1 77 67 78
403 1 57 68 58
404 1 57 68 67
405 1 58 68 69
406 1 67 68 78
407 1 69 68 79
408 1 78 68 79
409 1 58 69 59
410 1 58 69 68
411 1 59 69 70
412 1 68 69 79
413 1 70 69 80
414 1 79 69 80
415 1 59 70 60
416 1 59 70 69
417 1 60 70 61
418 1 61 70 71
419 1 69 70 80
420 1 71 70 80
421 1 61 71 70
422 1 61 71 72
423 1 70 71 80
424 1 72 71 82
425 1 80 71 81
426 1 81 71 82
427 1 61 72 62
428 1 61 72 71
429 1 62 72 73
430 1 71 72 82
431 1 73 72 83
432 1 82 72 83
433 1 62 73 63
434 1 62 73 72
435 1 63 73 74
436 1 72 73 83
437 1 74 73 84
438 1 83 73 84
439 1 63 74 64
440 1 63 74 73
441 1 64 74 75
442 1 73 74 84
443 1 75 74 85
444 1 84 74 85
445 1 64 75 65
446 1 64 75 74
447 1 65 75 76
448 1 74 75 85
449 1 76 75 86
450 1 85 75 86
451 1 65 76 66
452 1 65 76 75
453 1 66 76 77
454 1 75 76 86
455 1 77 76 87
456 1 86 76 87
457 1 66 77 67
458 1 66 77 76
459 1 67 77 78
460 1 76 77 87
461 1 78 77 88
462 1 87 77 88
463 1 67 78 68
464 1 67 78 77
465 1 68 78 79
466 1 77 78 88
467 1 79 78 89
468 1 88 78 89
469 1 68 79 69
470 1 68 79 78
471 1 69 79 80
472 1 78 79 89
473 1 80 79 90
474 1 89 79 90
475 1 69 80 70
476 1 69 80 79
477 1 70 80 71
478 1 71 80 81
479 1 79 80 90
480 1 81 80 90
481 1 71 81 80
482 1 71 81 82
483 1 80 81 90
484 1 82 81 92
485 1 90 81 91
486 1 91 81 92
487 1 71 82 72
488 1 71 82 81
489 1 72 82 83
490 1 81 82 92
491 1 83 82 93
492 1 92 82 93
493 1 72 83 73
494 1 72 83 82
495 1 73 83 84
496 1 82 83 93
497 1 84 83 94
498 1 93 83 94
499 1 73 84 74
500 1 73 84 83
501 1 74 84 85
502 1 83 84 94
503 1 85 84 95
504 1 94 84 95
505 1 74 85 75
506 1 74 85 84
507 1 75 85 86
508 1 84 85 95
509 1 86 85 96
510 1 95 85 96
511 1 75 86 76
512 1 75 86 85
513 1 76 86 87
514 1 85 86 96
515 1 87 86 97
516 1 96 86 97
517 1 76 87 77
518 1 76 87 86
519 1 77 87 88
520 1 86 87 97
521 1 88 87 98
522 1 97 87 98
523 1 77 88 78
524 1 77 88 87
525 1 78 88 89
526 1 87 88 98
527 1 89 88 99
528 1 98 88 99
529 1 78 89 79
530 1 78 89 88
531 1 79 89 90
532 1 88 89 99
533 1 90 89 100
534 1 99 89 100
535 1 79 90 80
536 1 79 90 89
537 1 80 90 81
538 1 81 90 91
539 1 89 90 100
540 1 91 90 100
541 1 1 91 2
542 1 1 91 100
543 1 2 91 92
544 1 81 91 90
545 1 81 91 92
546 1 90 91 100
547 1 2 92 3
548 1 2 92 91
549 1 3 92 93
550 1 81 92 82
551 1 81 92 91
552 1 82 92 93
553 1 3 93 4
554 1 3 93 92
555 1 4 93 94
556 1 82 93 83
557 1 82 93 92
558 1 83 93 94
559 1 4 94 5
560 1 4 94 93
561 1 5 94 95
562 1 83 94 84
563 1 83 94 93
564 1 84 94 95
565 1 5 95 6
566 1 5 95 94
567 1 6 95 96
568 1 84 95 85
569 1 84 95 94
570 1 85 95 96
571 1 6 96 7
572 1 6 96 95
573 1 7 96 97
574 1 85 96 86
575 1 85 96 95
576 1 86 96 97
577 1 7 97 8
578 1 7 97 96
579 1 8 97 98
580 1 86 97 87
581 1 86 97 96
582 1 87 97 98
583 1 8 98 9
584 1 8 98 97
585 1 9 98 99
586 1 87 98 88
587 1 87 98 97
588 1 88 98 99
589 1 9 99 10
590 1 9 99 98
591 1 10 99 100
592 1 88 99 89
593 1 88 99 98
594 1 89 99 100
595 1 1 100 10
596 1 1 100 91
597 1 10 100 99
598 1 89 100 90
599 1 89 100 99
600 1 90 100 91
Impropers
1 1 1 2 11 100
2 1 1 10 91 12
3 1 2 1 92 13
4 1 2 3 12 91
5 1 3 2 93 14
6 1 3 92 4 13
7 1 4 3 94 15
8 1 4 5 14 93
9 1 5 4 95 16
10 1 5 94 6 15
11 1 6 17 5 96
12 1 6 95 7 16
13 1 7 97 18 6
14 1 7 17 96 8
15 1 8 98 19 7
16 1 8 9 18 97
17 1 9 99 20 8
18 1 9 10 19 98
19 1 10 1 99 20
20 1 10 9 11 100
21 1 11 1 20 22
22 1 11 10 12 21
23 1 12 1 13 22
24 1 12 2 11 23
25 1 13 2 14 23
26 1 13 3 12 24
27 1 14 3 15 24
28 1 14 25 4 13
29 1 15 25 4 16
30 1 15 26 5 14
31 1 16 17 26 5
32 1 16 27 6 15
33 1 17 18 27 6
34 1 17 28 7 16
35 1 18 19 28 7
36 1 18 17 29 8
37 1 19 20 29 8
38 1 19 9 18 30
39 1 20 9 11 30
40 1 20 10 19 21
41 1 21 11 30 32
42 1 21 20 22 31
43 1 22 11 23 32
44 1 22 33 12 21
45 1 23 33 12 24
46 1 23 34 13 22
47 1 24 25 34 13
48 1 24 35 14 23
49 1 25 26 35 14
50 1 25 36 15 24
51 1 26 27 36 15
52 1 26 25 37 16
53 1 27 28 37 16
54 1 27 17 26 38
55 1 28 17 29 38
56 1 28 18 27 39
57 1 29 18 30 39
58 1 29 19 28 40
59 1 30 19 21 40
60 1 30 20 29 31
61 1 31 42 21 40
62 1 31 41 30 32
63 1 32 33 42 21
64 1 32 43 22 31
65 1 33 34 43 22
66 1 33 44 23 32
67 1 34 35 44 23
68 1 34 33 45 24
69 1 35 36 45 24
70 1 35 25 34 46
71 1 36 25 37 46
72 1 36 26 35 47
73 1 37 26 38 47
74 1 37 27 36 48
75 1 38 27 39 48
76 1 38 49 28 37
77 1 39 49 28 40
78 1 39 50 29 38
79 1 40 50 29 31
80 1 40 41 30 39
81 1 41 50 52 31
82 1 41 42 51 40
83 1 42 43 52 31
84 1 42 41 53 32
85 1 43 44 53 32
86 1 43 33 42 54
87 1 44 33 45 54
88 1 44 34 43 55
89 1 45 34 46 55
90 1 45 35 44 56
91 1 46 35 47 56
92 1 46 57 36 45
93 1 47 57 36 48
94 1 47 58 37 46
95 1 48 49 58 37
96 1 48 59 38 47
97 1 49 50 59 38
98 1 49 60 39 48
99 1 50 41 60 39
100 1 50 49 51 40
101 1 51 41 60 62
102 1 51 50 52 61
103 1 52 41 53 62
104 1 52 42 51 63
105 1 53 42 54 63
106 1 53 43 52 64
107 1 54 43 55 64
108 1 54 65 44 53
109 1 55 65 44 56
110 1 55 66 45 54
111 1 56 57 66 45
112 1 56 67 46 55
113 1 57 58 67 46
114 1 57 68 47 56
115 1 58 59 68 47
116 1 58 57 69 48
117 1 59 60 69 48
118 1 59 49 58 70
119 1 60 49 51 70
120 1 60 50 59 61
121 1 61 51 70 72
122 1 61 60 62 71
123 1 62 51 63 72
124 1 62 73 52 61
125 1 63 73 52 64
126 1 63 74 53 62
127 1 64 65 74 53
128 1 64 75 54 63
129 1 65 66 75 54
130 1 65 76 55 64
131 1 66 67 76 55
132 1 66 65 77 56
133 1 67 68 77 56
134 1 67 57 66 78
135 1 68 57 69 78
136 1 68 58 67 79
137 1 69 58 70 79
138 1 69 59 68 80
139 1 70 59 61 80
140 1 70 60 69 71
141 1 71 82 61 80
142 1 71 81 70 72
143 1 72 73 82 61
144 1 72 83 62 71
145 1 73 74 83 62
146 1 73 84 63 72
147 1 74 75 84 63
148 1 74 73 85 64
149 1 75 76 85 64
150 1 75 65 74 86
151 1 76 65 77 86
152 1 76 66 75 87
153 1 77 66 78 87
154 1 77 67 76 88
155 1 78 67 79 88
156 1 78 89 68 77
157 1 79 89 68 80
158 1 79 90 69 78
159 1 80 90 69 71
160 1 80 81 70 79
161 1 81 90 92 71
162 1 81 82 91 80
163 1 82 83 92 71
164 1 82 81 93 72
165 1 83 84 93 72
166 1 83 73 82 94
167 1 84 73 85 94
168 1 84 74 83 95
169 1 85 74 86 95
170 1 85 75 84 96
171 1 86 75 87 96
172 1 86 97 76 85
173 1 87 97 76 88
174 1 87 98 77 86
175 1 88 89 98 77
176 1 88 99 78 87
177 1 89 90 99 78
178 1 89 100 79 88
179 1 90 81 100 79
180 1 90 89 91 80
181 1 91 1 90 92
182 1 91 81 2 100
183 1 92 81 2 93
184 1 92 82 3 91
185 1 93 82 3 94
186 1 93 92 83 4
187 1 94 83 4 95
188 1 94 84 5 93
189 1 95 84 5 96
190 1 95 94 85 6
191 1 96 97 85 6
192 1 96 95 86 7
193 1 97 98 86 7
194 1 97 96 87 8
195 1 98 99 87 8
196 1 98 9 97 88
197 1 99 9 100 88
198 1 99 89 10 98
199 1 100 1 90 99
200 1 100 89 10 91
Raw
in.minimal
units real
comm_modify cutoff 125
dimension 3
boundary p p fm
#box tilt large
atom_style molecular
pair_style lj/cut 30
bond_style harmonic
angle_style harmonic
improper_style harmonic
neighbor 30 bin
read_data 10x10.dat
pair_coeff 1 1 473 2.98
bond_coeff 1 470 24.6
angle_coeff 1 16870 60
improper_coeff 1 144.9 0
timestep 1
# EQUILIBRATION
thermo 100
min_style cg
fix relax all box/relax x 0 y 0
minimize 1.0e-6 1.0e-8 1000 10000
unfix relax
#Equilibration run
reset_timestep 0
velocity all create 4 2021 # Liquid Helium
thermo 100
fix nvt_equil all nvt temp 4 4 $(10.0 * dt)
run 10000
unfix nvt_equil
write_data post_nvt.dat
fix npt_equil all npt temp 4 4 $(10.0*dt) x 0 0 $(50.0 * dt) y 0 0 $(100.0 * dt)
run 10000
unfix npt_equil
write_data post_npt.dat
undump equil_traj
Raw
log.lammps
LAMMPS (29 Oct 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units real
comm_modify cutoff 125
dimension 3
boundary p p fm
#box tilt large
atom_style molecular
pair_style lj/cut 30
bond_style harmonic
angle_style harmonic
improper_style harmonic
neighbor 30 bin
read_data 10x10.dat
Reading data file ...
triclinic box = (0.0000000 0.0000000 0.0000000) to (246.00000 213.04225 3.7500000) with tilt (-123.00000 0.0000000 0.0000000)
1 by 1 by 1 MPI processor grid
reading atoms ...
100 atoms
scanning bonds ...
6 = max bonds/atom
scanning angles ...
6 = max angles/atom
scanning impropers ...
6 = max impropers/atom
reading bonds ...
300 bonds
reading angles ...
600 angles
reading impropers ...
200 impropers
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0.0 0.0 0.0
special bond factors coul: 0.0 0.0 0.0
6 = max # of 1-2 neighbors
30 = max # of 1-3 neighbors
180 = max # of 1-4 neighbors
36 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.004 seconds
pair_coeff 1 1 473 2.98
bond_coeff 1 470 24.6
angle_coeff 1 16870 60
improper_coeff 1 144.9 0
timestep 1
# EQUILIBRATION
thermo 100
min_style cg
fix relax all box/relax x 0 y 0
minimize 1.0e-6 1.0e-8 1000 10000
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/src/min.cpp:187)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 60
ghost atom cutoff = 125
binsize = 30, bins = 13 8 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/src/domain.cpp:963)
WARNING: Inconsistent image flags (src/src/domain.cpp:812)
Per MPI rank memory allocation (min/avg/max) = 13.49 | 13.49 | 13.49 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 0 1.788889e-11 1.788889e-11 1.4713455e-09 196531.48
1 0 0 1.811411e-11 1.811411e-11 9.4586498e-10 196531.48
Loop time of 0.000312805 on 1 procs for 1 steps with 100 atoms
69.1% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
1.78888903693916e-11 1.78888903693916e-11 1.81141102121663e-11
Force two-norm initial, final = 9.1060440e-09 6.0442491e-09
Force max component initial, final = 6.7321144e-09 4.7380212e-09
Final line search alpha, max atom move = 0.5 2.3690106e-09
Iterations, force evaluations = 1 2
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 2.13
Bond | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 83.54
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 2.21
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 3.791e-05 | | | 12.12
Nlocal: 100.000 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 341.000 ave 341 max 341 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0.0000000
Ave special neighs/atom = 36.000000
Neighbor list builds = 0
Dangerous builds = 0
unfix relax
#Equilibration run
reset_timestep 0
velocity all create 4 2021 # Liquid Helium
thermo 100
fix nvt_equil all nvt temp 4 4 $(10.0 * dt)
fix nvt_equil all nvt temp 4 4 10
run 10000
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/src/domain.cpp:963)
WARNING: Inconsistent image flags (src/src/domain.cpp:812)
Per MPI rank memory allocation (min/avg/max) = 12.37 | 12.37 | 12.37 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 4 0 2.0012392e-11 1.1804008 0.27455555 196531.48
100 3.9054422 0 0.5701068 1.7226036 -1.5203955 196531.48
200 4.4797221 0 0.59976098 1.9217278 -6.3704735 196531.48
300 4.1490595 0 0.71002731 1.9344156 -14.290603 196531.48
400 3.2888202 0 0.70195512 1.6724866 -24.868684 196531.48
500 4.0853272 0 1.206412 2.4119928 -37.699294 196531.48
600 3.5152871 0 1.1321518 2.1695137 -52.117911 196531.48
700 3.4163816 0 1.1858317 2.1940066 -67.590765 196531.48
800 3.9433678 0 1.2521437 2.4158323 -83.940197 196531.48
900 4.3274075 0 1.7969998 3.0740186 -98.956367 196531.48
1000 4.0432744 0 1.5764938 2.7696648 -112.0761 196531.48
1100 3.9745337 0 1.7357458 2.9086314 -121.53448 196531.48
1200 3.7832184 0 1.8843109 3.0007393 -128.21232 196531.48
1300 4.0802054 0 1.6626682 2.8667376 -130.91434 196531.48
1400 4.0664448 0 1.3540005 2.5540092 -130.42793 196531.48
1500 3.9936647 0 1.5696352 2.7481664 -127.38671 196531.48
1600 3.7308676 0 1.3087491 2.4097289 -122.35016 196531.48
1700 4.0757335 0 1.3112114 2.5139612 -116.38628 196531.48
1800 4.1830528 0 1.2556952 2.4901149 -109.67113 196531.48
1900 3.9475396 0 1.3678581 2.5327778 -103.60278 196531.48
2000 4.4190662 0 0.96123549 2.2653028 -97.812583 196531.48
2100 3.9133829 0 0.91790185 2.0727419 -93.13363 196531.48
2200 3.8460766 0 1.0177093 2.1526872 -89.769744 196531.48
2300 4.1879687 0 1.3313803 2.5672507 -87.780173 196531.48
2400 4.0507982 0 0.88344666 2.078838 -86.887021 196531.48
2500 3.7156358 0 1.0184673 2.1149522 -87.471228 196531.48
2600 4.41963 0 1.1150414 2.4192751 -89.294251 196531.48
2700 4.2980349 0 1.07507 2.343421 -92.167547 196531.48
2800 4.0544899 0 0.72289413 1.9193749 -96.397192 196531.48
2900 4.0399458 0 0.93745534 2.1296441 -101.61592 196531.48
3000 4.2680618 0 0.9945849 2.2540908 -108.03598 196531.48
3100 4.3412451 0 1.1405428 2.4216451 -114.74125 196531.48
3200 4.4847121 0 1.3439781 2.6674175 -122.8602 196531.48
3300 4.1626627 0 1.5025798 2.7309824 -130.85985 196531.48
3400 4.0604334 0 1.4102211 2.6084558 -139.00517 196531.48
3500 3.835056 0 1.470167 2.6018928 -146.68311 196531.48
3600 3.9994652 0 1.4536327 2.6338756 -154.49389 196531.48
3700 3.622358 0 1.6108699 2.6798285 -160.56124 196531.48
3800 3.7613905 0 1.6964006 2.8063876 -165.17045 196531.48
3900 4.4065938 0 1.8153631 3.1157498 -167.44888 196531.48
4000 4.3220397 0 2.016281 3.2917157 -167.29452 196531.48
4100 3.9607983 0 1.5872341 2.7560665 -164.61101 196531.48
4200 3.7006044 0 1.4449962 2.5370453 -159.25922 196531.48
4300 3.7656727 0 1.5627697 2.6740205 -151.60483 196531.48
4400 4.0093162 0 1.4516925 2.6348425 -142.15386 196531.48
4500 3.5478507 0 1.1741039 2.2210754 -131.88618 196531.48
4600 3.6833074 0 1.1965428 2.2834876 -120.57601 196531.48
4700 3.806903 0 1.2146876 2.3381054 -110.34477 196531.48
4800 3.9466698 0 1.1992786 2.3639416 -100.85806 196531.48
4900 3.8413586 0 0.90401328 2.037599 -92.496863 196531.48
5000 3.9772288 0 0.75184965 1.9255306 -85.865404 196531.48
5100 3.4165699 0 1.0224605 2.0306909 -81.876185 196531.48
5200 3.7283679 0 0.82860327 1.9288454 -79.905628 196531.48
5300 4.1570817 0 0.8627603 2.0895159 -80.301456 196531.48
5400 4.1541267 0 0.84141817 2.0673018 -83.048278 196531.48
5500 4.1224891 0 0.97857368 2.195121 -87.491207 196531.48
5600 3.2953276 0 0.89553556 1.8679874 -93.778576 196531.48
5700 3.4893795 0 0.92126009 1.9509767 -101.29569 196531.48
5800 3.8946381 0 0.96468619 2.1139947 -109.61357 196531.48
5900 3.9503391 0 1.2618705 2.4276163 -117.33598 196531.48
6000 4.1499792 0 1.460947 2.6856066 -125.18232 196531.48
6100 3.9534148 0 1.3357831 2.5024366 -131.22905 196531.48
6200 3.960945 0 1.6968091 2.8656848 -135.60356 196531.48
6300 3.7655587 0 1.4989092 2.6101263 -137.69178 196531.48
6400 3.9074171 0 1.5914533 2.7445329 -137.44682 196531.48
6500 4.1198438 0 1.24559 2.4613567 -134.98679 196531.48
6600 4.1328468 0 1.3579768 2.5775807 -130.53784 196531.48
6700 4.3958422 0 1.3148756 2.6120895 -124.78039 196531.48
6800 4.2803331 0 1.173646 2.4367731 -117.93239 196531.48
6900 4.0170028 0 1.1708263 2.3562447 -111.56881 196531.48
7000 4.3264734 0 1.0174582 2.2942014 -105.23262 196531.48
7100 3.5786023 0 0.81634526 1.8723915 -99.859219 196531.48
7200 3.6532975 0 0.817335 1.8954238 -95.826459 196531.48
7300 4.4826623 0 0.85483168 2.1776662 -93.203152 196531.48
7400 4.1608617 0 0.72763746 1.9555086 -92.409785 196531.48
7500 3.6612744 0 0.73208899 1.8125318 -93.519131 196531.48
7600 3.7171148 0 0.84079094 1.9377122 -96.593195 196531.48
7700 4.1635263 0 0.99918212 2.2278395 -101.51965 196531.48
7800 4.0953329 0 0.89102586 2.0995594 -108.59936 196531.48
7900 3.7952608 0 0.89983993 2.0198221 -117.01359 196531.48
8000 3.3986568 0 1.1228141 2.1257584 -127.80866 196531.48
8100 3.3143292 0 1.1988758 2.176935 -139.46602 196531.48
8200 4.1172039 0 1.1552961 2.3702838 -152.70586 196531.48
8300 4.1389143 0 1.1117395 2.333134 -165.84826 196531.48
8400 3.9801499 0 1.5653931 2.7399361 -180.67907 196531.48
8500 4.2273147 0 1.4821802 2.7296616 -194.2263 196531.48
8600 3.7653072 0 1.595188 2.7063309 -207.72145 196531.48
8700 3.6354259 0 1.5970825 2.6698974 -219.40833 196531.48
8800 3.9798648 0 2.2045386 3.3789975 -229.28921 196531.48
8900 3.9643199 0 1.8348484 3.00472 -235.85281 196531.48
9000 3.730163 0 1.9778295 3.0786013 -238.60901 196531.48
9100 4.2135087 0 2.083644 3.3270513 -237.50207 196531.48
9200 3.5551774 0 2.0139404 3.063074 -232.65178 196531.48
9300 4.2827793 0 1.785581 3.0494301 -224.23956 196531.48
9400 4.0398371 0 1.7289002 2.9210569 -212.91651 196531.48
9500 3.8497717 0 1.4458305 2.5818989 -199.64147 196531.48
9600 3.690824 0 1.3284971 2.41766 -186.44851 196531.48
9700 4.9907011 0 1.1748104 2.6475673 -172.65285 196531.48
9800 4.1906088 0 1.0986231 2.3352726 -159.91374 196531.48
9900 3.4631475 0 0.91406366 1.9360392 -149.04379 196531.48
10000 4.0174394 0 0.8684867 2.0540339 -139.89325 196531.48
Loop time of 0.754277 on 1 procs for 10000 steps with 100 atoms
Performance: 1145.468 ns/day, 0.021 hours/ns, 13257.729 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0045552 | 0.0045552 | 0.0045552 | 0.0 | 0.60
Bond | 0.70395 | 0.70395 | 0.70395 | 0.0 | 93.33
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 2.08
Output | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.14
Modify | 0.021039 | 0.021039 | 0.021039 | 0.0 | 2.79
Other | | 0.007991 | | | 1.06
Nlocal: 100.000 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 341.000 ave 341 max 341 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0.0000000
Ave special neighs/atom = 36.000000
Neighbor list builds = 0
Dangerous builds = 0
unfix nvt_equil
write_data post_nvt.dat
System init for write_data ...
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/src/domain.cpp:963)
ERROR: Atom count is inconsistent, cannot write data file (src/src/write_data.cpp:150)
Last command: write_data post_nvt.dat
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