diff --git a/examples/reax/bonds.reax.tatb b/examples/reax/bonds.reax.tatb new file mode 100644 index 0000000000..d54baa51af --- /dev/null +++ b/examples/reax/bonds.reax.tatb @@ -0,0 +1,784 @@ +# Timestep 0 +# +# Number of particles 384 +# +# Max.number of bonds per atom 3 with coarse bond order cutoff 0.300 +# Particle connection table and bond orders +# id type nb id_1...id_nb mol bo_1...bo_nb abo nlp q + 1 1 3 2 6 13 0 1.324 1.332 1.109 3.767 0.000 -0.073 + 2 1 3 1 3 14 0 1.324 1.345 1.300 3.969 0.000 0.193 + 3 1 3 2 4 15 0 1.345 1.336 1.083 3.767 0.000 -0.060 + 4 1 3 3 5 16 0 1.336 1.306 1.324 3.967 0.000 0.196 + 5 1 3 4 6 17 0 1.306 1.317 1.143 3.769 0.000 -0.063 + 6 1 3 1 5 18 0 1.332 1.317 1.318 3.967 0.000 0.191 + 7 2 1 14 0 0.873 1.075 0.000 0.366 + 8 2 1 14 0 0.897 1.056 0.000 0.386 + 9 2 1 16 0 0.905 1.051 0.000 0.379 + 10 2 2 16 23 0 0.838 0.267 1.105 0.000 0.385 + 11 2 2 18 24 0 0.868 0.216 1.083 0.000 0.377 + 12 2 1 18 0 0.881 1.069 0.000 0.386 + 13 4 3 1 20 19 0 1.109 1.198 1.197 3.504 0.165 0.344 + 14 4 3 2 7 8 0 1.300 0.873 0.897 3.070 0.966 -0.469 + 15 4 3 3 21 22 0 1.083 1.211 1.214 3.508 0.160 0.371 + 16 4 3 4 9 10 0 1.324 0.905 0.838 3.068 0.968 -0.443 + 17 4 3 5 23 24 0 1.143 1.171 1.190 3.504 0.165 0.341 + 18 4 3 6 11 12 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 19 3 1 13 0 1.197 1.393 2.000 -0.381 + 20 3 1 13 0 1.198 1.407 2.000 -0.413 + 21 3 1 15 0 1.211 1.378 2.000 -0.375 + 22 3 1 15 0 1.214 1.368 2.000 -0.399 + 23 3 2 10 17 0 0.267 1.171 1.446 2.000 -0.388 + 24 3 2 11 17 0 0.216 1.190 1.413 2.000 -0.411 + 25 1 3 30 26 37 0 1.332 1.324 1.109 3.767 0.000 -0.073 + 26 1 3 25 27 38 0 1.324 1.345 1.300 3.969 0.000 0.193 + 27 1 3 26 28 39 0 1.345 1.336 1.083 3.767 0.000 -0.060 + 28 1 3 27 29 40 0 1.336 1.306 1.324 3.967 0.000 0.196 + 29 1 3 28 30 41 0 1.306 1.317 1.143 3.769 0.000 -0.063 + 30 1 3 25 29 42 0 1.332 1.317 1.318 3.967 0.000 0.191 + 31 2 1 38 0 0.873 1.075 0.000 0.366 + 32 2 1 38 0 0.897 1.056 0.000 0.386 + 33 2 1 40 0 0.905 1.051 0.000 0.379 + 34 2 2 47 40 0 0.267 0.838 1.105 0.000 0.385 + 35 2 2 42 48 0 0.868 0.216 1.083 0.000 0.377 + 36 2 1 42 0 0.881 1.069 0.000 0.386 + 37 4 3 25 43 44 0 1.109 1.197 1.198 3.504 0.165 0.344 + 38 4 3 26 32 31 0 1.300 0.897 0.873 3.070 0.966 -0.469 + 39 4 3 27 45 46 0 1.083 1.211 1.214 3.508 0.160 0.371 + 40 4 3 28 33 34 0 1.324 0.905 0.838 3.068 0.968 -0.443 + 41 4 3 29 47 48 0 1.143 1.171 1.190 3.504 0.165 0.341 + 42 4 3 30 35 36 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 43 3 1 37 0 1.197 1.393 2.000 -0.381 + 44 3 1 37 0 1.198 1.407 2.000 -0.413 + 45 3 1 39 0 1.211 1.378 2.000 -0.375 + 46 3 1 39 0 1.214 1.368 2.000 -0.399 + 47 3 2 34 41 0 0.267 1.171 1.446 2.000 -0.388 + 48 3 2 35 41 0 0.216 1.190 1.413 2.000 -0.411 + 49 1 3 50 54 61 0 1.324 1.332 1.109 3.767 0.000 -0.073 + 50 1 3 49 51 62 0 1.324 1.345 1.300 3.969 0.000 0.193 + 51 1 3 50 52 63 0 1.345 1.336 1.083 3.767 0.000 -0.060 + 52 1 3 51 53 64 0 1.336 1.306 1.324 3.967 0.000 0.196 + 53 1 3 52 54 65 0 1.306 1.317 1.143 3.769 0.000 -0.063 + 54 1 3 49 53 66 0 1.332 1.317 1.318 3.967 0.000 0.191 + 55 2 1 62 0 0.873 1.075 0.000 0.366 + 56 2 1 62 0 0.897 1.056 0.000 0.386 + 57 2 1 64 0 0.905 1.051 0.000 0.379 + 58 2 2 64 71 0 0.838 0.267 1.105 0.000 0.385 + 59 2 2 66 72 0 0.868 0.216 1.083 0.000 0.377 + 60 2 1 66 0 0.881 1.069 0.000 0.386 + 61 4 3 49 68 67 0 1.109 1.198 1.197 3.504 0.165 0.344 + 62 4 3 50 55 56 0 1.300 0.873 0.897 3.070 0.966 -0.469 + 63 4 3 51 69 70 0 1.083 1.211 1.214 3.508 0.160 0.371 + 64 4 3 52 57 58 0 1.324 0.905 0.838 3.068 0.968 -0.443 + 65 4 3 53 71 72 0 1.143 1.171 1.190 3.504 0.165 0.341 + 66 4 3 54 59 60 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 67 3 1 61 0 1.197 1.393 2.000 -0.381 + 68 3 1 61 0 1.198 1.407 2.000 -0.413 + 69 3 1 63 0 1.211 1.378 2.000 -0.375 + 70 3 1 63 0 1.214 1.368 2.000 -0.399 + 71 3 2 58 65 0 0.267 1.171 1.446 2.000 -0.388 + 72 3 2 59 65 0 0.216 1.190 1.413 2.000 -0.411 + 73 1 3 78 74 85 0 1.332 1.324 1.109 3.767 0.000 -0.073 + 74 1 3 73 75 86 0 1.324 1.345 1.300 3.969 0.000 0.193 + 75 1 3 74 76 87 0 1.345 1.336 1.083 3.767 0.000 -0.060 + 76 1 3 75 77 88 0 1.336 1.306 1.324 3.967 0.000 0.196 + 77 1 3 76 78 89 0 1.306 1.317 1.143 3.769 0.000 -0.063 + 78 1 3 73 77 90 0 1.332 1.317 1.318 3.967 0.000 0.191 + 79 2 1 86 0 0.873 1.075 0.000 0.366 + 80 2 1 86 0 0.897 1.056 0.000 0.386 + 81 2 1 88 0 0.905 1.051 0.000 0.379 + 82 2 2 95 88 0 0.267 0.838 1.105 0.000 0.385 + 83 2 2 90 96 0 0.868 0.216 1.083 0.000 0.377 + 84 2 1 90 0 0.881 1.069 0.000 0.386 + 85 4 3 73 91 92 0 1.109 1.197 1.198 3.504 0.165 0.344 + 86 4 3 74 80 79 0 1.300 0.897 0.873 3.070 0.966 -0.469 + 87 4 3 75 93 94 0 1.083 1.211 1.214 3.508 0.160 0.371 + 88 4 3 76 81 82 0 1.324 0.905 0.838 3.068 0.968 -0.443 + 89 4 3 77 95 96 0 1.143 1.171 1.190 3.504 0.165 0.341 + 90 4 3 78 83 84 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 91 3 1 85 0 1.197 1.393 2.000 -0.381 + 92 3 1 85 0 1.198 1.407 2.000 -0.413 + 93 3 1 87 0 1.211 1.378 2.000 -0.375 + 94 3 1 87 0 1.214 1.368 2.000 -0.399 + 95 3 2 82 89 0 0.267 1.171 1.446 2.000 -0.388 + 96 3 2 83 89 0 0.216 1.190 1.413 2.000 -0.411 + 97 1 3 98 102 109 0 1.324 1.332 1.109 3.767 0.000 -0.073 + 98 1 3 97 99 110 0 1.324 1.345 1.300 3.969 0.000 0.193 + 99 1 3 98 100 111 0 1.345 1.337 1.083 3.767 0.000 -0.060 + 100 1 3 99 101 112 0 1.337 1.306 1.324 3.967 0.000 0.196 + 101 1 3 100 113 102 0 1.306 1.143 1.317 3.769 0.000 -0.063 + 102 1 3 97 101 114 0 1.332 1.317 1.318 3.967 0.000 0.191 + 103 2 1 110 0 0.873 1.075 0.000 0.366 + 104 2 1 110 0 0.897 1.056 0.000 0.386 + 105 2 1 112 0 0.905 1.051 0.000 0.379 + 106 2 2 119 112 0 0.267 0.838 1.105 0.000 0.385 + 107 2 2 114 120 0 0.868 0.216 1.083 0.000 0.377 + 108 2 1 114 0 0.881 1.069 0.000 0.386 + 109 4 3 116 97 115 0 1.198 1.109 1.197 3.504 0.165 0.344 + 110 4 3 103 104 98 0 0.873 0.897 1.300 3.070 0.966 -0.469 + 111 4 3 99 117 118 0 1.083 1.211 1.214 3.508 0.160 0.371 + 112 4 3 100 105 106 0 1.324 0.905 0.838 3.068 0.968 -0.443 + 113 4 3 101 119 120 0 1.143 1.171 1.190 3.504 0.165 0.341 + 114 4 3 102 107 108 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 115 3 1 109 0 1.197 1.393 2.000 -0.381 + 116 3 1 109 0 1.198 1.407 2.000 -0.413 + 117 3 1 111 0 1.211 1.378 2.000 -0.375 + 118 3 1 111 0 1.214 1.368 2.000 -0.399 + 119 3 2 106 113 0 0.267 1.171 1.446 2.000 -0.388 + 120 3 2 107 113 0 0.216 1.190 1.413 2.000 -0.411 + 121 1 3 126 122 133 0 1.332 1.324 1.109 3.767 0.000 -0.073 + 122 1 3 121 123 134 0 1.324 1.345 1.300 3.969 0.000 0.193 + 123 1 3 122 124 135 0 1.345 1.336 1.083 3.767 0.000 -0.060 + 124 1 3 123 125 136 0 1.336 1.306 1.324 3.967 0.000 0.196 + 125 1 3 124 126 137 0 1.306 1.317 1.143 3.769 0.000 -0.063 + 126 1 3 121 125 138 0 1.332 1.317 1.318 3.967 0.000 0.191 + 127 2 1 134 0 0.873 1.075 0.000 0.366 + 128 2 1 134 0 0.897 1.056 0.000 0.386 + 129 2 1 136 0 0.905 1.051 0.000 0.379 + 130 2 2 143 136 0 0.267 0.838 1.105 0.000 0.385 + 131 2 2 138 144 0 0.868 0.216 1.083 0.000 0.377 + 132 2 1 138 0 0.881 1.069 0.000 0.386 + 133 4 3 121 139 140 0 1.109 1.197 1.198 3.504 0.165 0.344 + 134 4 3 122 127 128 0 1.300 0.873 0.897 3.070 0.966 -0.469 + 135 4 3 123 141 142 0 1.083 1.211 1.214 3.508 0.160 0.371 + 136 4 3 124 129 130 0 1.324 0.905 0.838 3.068 0.968 -0.443 + 137 4 3 125 143 144 0 1.143 1.171 1.190 3.504 0.165 0.341 + 138 4 3 126 131 132 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 139 3 1 133 0 1.197 1.393 2.000 -0.381 + 140 3 1 133 0 1.198 1.407 2.000 -0.413 + 141 3 1 135 0 1.211 1.378 2.000 -0.375 + 142 3 1 135 0 1.214 1.368 2.000 -0.399 + 143 3 2 130 137 0 0.267 1.171 1.446 2.000 -0.388 + 144 3 2 131 137 0 0.216 1.190 1.413 2.000 -0.411 + 145 1 3 146 150 157 0 1.324 1.332 1.109 3.767 0.000 -0.073 + 146 1 3 145 147 158 0 1.324 1.345 1.300 3.969 0.000 0.193 + 147 1 3 146 148 159 0 1.345 1.337 1.083 3.767 0.000 -0.060 + 148 1 3 147 149 160 0 1.337 1.306 1.324 3.967 0.000 0.196 + 149 1 3 148 161 150 0 1.306 1.143 1.317 3.769 0.000 -0.063 + 150 1 3 145 149 162 0 1.332 1.317 1.318 3.967 0.000 0.191 + 151 2 1 158 0 0.873 1.075 0.000 0.366 + 152 2 1 158 0 0.897 1.056 0.000 0.386 + 153 2 1 160 0 0.905 1.051 0.000 0.379 + 154 2 2 167 160 0 0.267 0.838 1.105 0.000 0.385 + 155 2 2 168 162 0 0.216 0.868 1.083 0.000 0.377 + 156 2 1 162 0 0.881 1.069 0.000 0.386 + 157 4 3 164 145 163 0 1.198 1.109 1.197 3.504 0.165 0.344 + 158 4 3 151 152 146 0 0.873 0.897 1.300 3.070 0.966 -0.469 + 159 4 3 147 165 166 0 1.083 1.211 1.214 3.508 0.160 0.371 + 160 4 3 148 153 154 0 1.324 0.905 0.838 3.068 0.968 -0.443 + 161 4 3 149 167 168 0 1.143 1.171 1.190 3.504 0.165 0.341 + 162 4 3 150 155 156 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 163 3 1 157 0 1.197 1.393 2.000 -0.381 + 164 3 1 157 0 1.198 1.407 2.000 -0.413 + 165 3 1 159 0 1.211 1.378 2.000 -0.375 + 166 3 1 159 0 1.214 1.368 2.000 -0.399 + 167 3 2 154 161 0 0.267 1.171 1.446 2.000 -0.388 + 168 3 2 155 161 0 0.216 1.190 1.413 2.000 -0.411 + 169 1 3 174 170 181 0 1.332 1.324 1.109 3.767 0.000 -0.073 + 170 1 3 169 171 182 0 1.324 1.345 1.300 3.969 0.000 0.193 + 171 1 3 170 172 183 0 1.345 1.336 1.083 3.767 0.000 -0.060 + 172 1 3 171 173 184 0 1.336 1.306 1.324 3.967 0.000 0.196 + 173 1 3 172 174 185 0 1.306 1.317 1.143 3.769 0.000 -0.063 + 174 1 3 169 173 186 0 1.332 1.317 1.318 3.967 0.000 0.191 + 175 2 1 182 0 0.873 1.075 0.000 0.366 + 176 2 1 182 0 0.897 1.056 0.000 0.386 + 177 2 1 184 0 0.905 1.051 0.000 0.379 + 178 2 2 191 184 0 0.267 0.838 1.105 0.000 0.385 + 179 2 2 186 192 0 0.868 0.216 1.083 0.000 0.377 + 180 2 1 186 0 0.881 1.069 0.000 0.386 + 181 4 3 169 187 188 0 1.109 1.197 1.198 3.504 0.165 0.344 + 182 4 3 170 175 176 0 1.300 0.873 0.897 3.070 0.966 -0.469 + 183 4 3 171 189 190 0 1.083 1.211 1.214 3.508 0.160 0.371 + 184 4 3 172 177 178 0 1.324 0.905 0.838 3.068 0.968 -0.443 + 185 4 3 173 191 192 0 1.143 1.171 1.190 3.504 0.165 0.341 + 186 4 3 174 179 180 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 187 3 1 181 0 1.197 1.393 2.000 -0.381 + 188 3 1 181 0 1.198 1.407 2.000 -0.413 + 189 3 1 183 0 1.211 1.378 2.000 -0.375 + 190 3 1 183 0 1.214 1.368 2.000 -0.399 + 191 3 2 178 185 0 0.267 1.171 1.446 2.000 -0.388 + 192 3 2 179 185 0 0.216 1.190 1.413 2.000 -0.411 + 193 1 3 194 198 205 0 1.324 1.332 1.109 3.767 0.000 -0.073 + 194 1 3 193 195 206 0 1.324 1.345 1.300 3.969 0.000 0.193 + 195 1 3 194 196 207 0 1.345 1.336 1.083 3.767 0.000 -0.060 + 196 1 3 195 197 208 0 1.336 1.306 1.324 3.967 0.000 0.196 + 197 1 3 196 198 209 0 1.306 1.317 1.143 3.769 0.000 -0.063 + 198 1 3 193 197 210 0 1.332 1.317 1.318 3.967 0.000 0.191 + 199 2 1 206 0 0.873 1.075 0.000 0.366 + 200 2 1 206 0 0.897 1.056 0.000 0.386 + 201 2 1 208 0 0.905 1.051 0.000 0.379 + 202 2 2 208 215 0 0.838 0.267 1.105 0.000 0.385 + 203 2 2 210 216 0 0.868 0.216 1.083 0.000 0.377 + 204 2 1 210 0 0.881 1.069 0.000 0.386 + 205 4 3 212 193 211 0 1.198 1.109 1.197 3.504 0.165 0.344 + 206 4 3 199 200 194 0 0.873 0.897 1.300 3.070 0.966 -0.469 + 207 4 3 195 213 214 0 1.083 1.211 1.214 3.508 0.160 0.371 + 208 4 3 196 201 202 0 1.324 0.905 0.838 3.068 0.968 -0.443 + 209 4 3 197 215 216 0 1.143 1.171 1.190 3.504 0.165 0.341 + 210 4 3 198 203 204 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 211 3 1 205 0 1.197 1.393 2.000 -0.381 + 212 3 1 205 0 1.198 1.407 2.000 -0.413 + 213 3 1 207 0 1.211 1.378 2.000 -0.375 + 214 3 1 207 0 1.214 1.368 2.000 -0.399 + 215 3 2 202 209 0 0.267 1.171 1.446 2.000 -0.388 + 216 3 2 203 209 0 0.216 1.190 1.413 2.000 -0.411 + 217 1 3 218 222 229 0 1.324 1.332 1.109 3.767 0.000 -0.073 + 218 1 3 217 219 230 0 1.324 1.345 1.300 3.969 0.000 0.193 + 219 1 3 218 220 231 0 1.345 1.336 1.083 3.767 0.000 -0.060 + 220 1 3 219 221 232 0 1.336 1.306 1.324 3.967 0.000 0.196 + 221 1 3 220 222 233 0 1.306 1.317 1.143 3.769 0.000 -0.063 + 222 1 3 217 221 234 0 1.332 1.317 1.318 3.967 0.000 0.191 + 223 2 1 230 0 0.873 1.075 0.000 0.366 + 224 2 1 230 0 0.897 1.056 0.000 0.386 + 225 2 1 232 0 0.905 1.051 0.000 0.379 + 226 2 2 239 232 0 0.267 0.838 1.105 0.000 0.385 + 227 2 2 234 240 0 0.868 0.216 1.083 0.000 0.377 + 228 2 1 234 0 0.881 1.069 0.000 0.386 + 229 4 3 217 235 236 0 1.109 1.197 1.198 3.504 0.165 0.344 + 230 4 3 218 223 224 0 1.300 0.873 0.897 3.070 0.966 -0.469 + 231 4 3 219 237 238 0 1.083 1.211 1.214 3.508 0.160 0.371 + 232 4 3 225 226 220 0 0.905 0.838 1.324 3.068 0.968 -0.443 + 233 4 3 221 239 240 0 1.143 1.171 1.190 3.504 0.165 0.341 + 234 4 3 222 227 228 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 235 3 1 229 0 1.197 1.393 2.000 -0.381 + 236 3 1 229 0 1.198 1.407 2.000 -0.413 + 237 3 1 231 0 1.211 1.378 2.000 -0.375 + 238 3 1 231 0 1.214 1.368 2.000 -0.399 + 239 3 2 233 226 0 1.171 0.267 1.446 2.000 -0.388 + 240 3 2 227 233 0 0.216 1.190 1.413 2.000 -0.411 + 241 1 3 242 246 253 0 1.324 1.332 1.109 3.767 0.000 -0.073 + 242 1 3 241 243 254 0 1.324 1.345 1.300 3.969 0.000 0.193 + 243 1 3 242 244 255 0 1.345 1.336 1.083 3.767 0.000 -0.060 + 244 1 3 243 245 256 0 1.336 1.306 1.324 3.967 0.000 0.196 + 245 1 3 244 246 257 0 1.306 1.317 1.143 3.769 0.000 -0.063 + 246 1 3 241 245 258 0 1.332 1.317 1.318 3.967 0.000 0.191 + 247 2 1 254 0 0.873 1.075 0.000 0.366 + 248 2 1 254 0 0.897 1.056 0.000 0.386 + 249 2 1 256 0 0.905 1.051 0.000 0.379 + 250 2 2 256 263 0 0.838 0.267 1.105 0.000 0.385 + 251 2 2 258 264 0 0.868 0.216 1.083 0.000 0.377 + 252 2 1 258 0 0.881 1.069 0.000 0.386 + 253 4 3 260 241 259 0 1.198 1.109 1.197 3.504 0.165 0.344 + 254 4 3 247 248 242 0 0.873 0.897 1.300 3.070 0.966 -0.469 + 255 4 3 243 261 262 0 1.083 1.211 1.214 3.508 0.160 0.371 + 256 4 3 244 249 250 0 1.324 0.905 0.838 3.068 0.968 -0.443 + 257 4 3 245 263 264 0 1.143 1.171 1.190 3.504 0.165 0.341 + 258 4 3 246 251 252 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 259 3 1 253 0 1.197 1.393 2.000 -0.381 + 260 3 1 253 0 1.198 1.407 2.000 -0.413 + 261 3 1 255 0 1.211 1.378 2.000 -0.375 + 262 3 1 255 0 1.214 1.368 2.000 -0.399 + 263 3 2 250 257 0 0.267 1.171 1.446 2.000 -0.388 + 264 3 2 251 257 0 0.216 1.190 1.413 2.000 -0.411 + 265 1 3 266 270 277 0 1.324 1.332 1.109 3.767 0.000 -0.073 + 266 1 3 265 267 278 0 1.324 1.345 1.300 3.969 0.000 0.193 + 267 1 3 266 268 279 0 1.345 1.336 1.083 3.767 0.000 -0.060 + 268 1 3 267 269 280 0 1.336 1.306 1.324 3.967 0.000 0.196 + 269 1 3 268 270 281 0 1.306 1.317 1.143 3.769 0.000 -0.063 + 270 1 3 265 269 282 0 1.332 1.317 1.318 3.967 0.000 0.191 + 271 2 1 278 0 0.873 1.075 0.000 0.366 + 272 2 1 278 0 0.897 1.056 0.000 0.386 + 273 2 1 280 0 0.905 1.051 0.000 0.379 + 274 2 2 287 280 0 0.267 0.838 1.105 0.000 0.385 + 275 2 2 282 288 0 0.868 0.216 1.083 0.000 0.377 + 276 2 1 282 0 0.881 1.069 0.000 0.386 + 277 4 3 265 283 284 0 1.109 1.197 1.198 3.504 0.165 0.344 + 278 4 3 266 271 272 0 1.300 0.873 0.897 3.070 0.966 -0.469 + 279 4 3 267 285 286 0 1.083 1.211 1.214 3.508 0.160 0.371 + 280 4 3 273 274 268 0 0.905 0.838 1.324 3.068 0.968 -0.443 + 281 4 3 269 287 288 0 1.143 1.171 1.190 3.504 0.165 0.341 + 282 4 3 270 275 276 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 283 3 1 277 0 1.197 1.393 2.000 -0.381 + 284 3 1 277 0 1.198 1.407 2.000 -0.413 + 285 3 1 279 0 1.211 1.378 2.000 -0.375 + 286 3 1 279 0 1.214 1.368 2.000 -0.399 + 287 3 2 281 274 0 1.171 0.267 1.446 2.000 -0.388 + 288 3 2 275 281 0 0.216 1.190 1.413 2.000 -0.411 + 289 1 3 290 294 301 0 1.324 1.332 1.109 3.767 0.000 -0.073 + 290 1 3 289 291 302 0 1.324 1.345 1.300 3.969 0.000 0.193 + 291 1 3 290 303 292 0 1.345 1.083 1.337 3.767 0.000 -0.060 + 292 1 3 291 293 304 0 1.337 1.306 1.324 3.967 0.000 0.196 + 293 1 3 292 294 305 0 1.306 1.317 1.143 3.769 0.000 -0.063 + 294 1 3 289 293 306 0 1.332 1.317 1.318 3.967 0.000 0.191 + 295 2 1 302 0 0.873 1.075 0.000 0.366 + 296 2 1 302 0 0.897 1.056 0.000 0.386 + 297 2 1 304 0 0.905 1.051 0.000 0.379 + 298 2 2 311 304 0 0.267 0.838 1.105 0.000 0.385 + 299 2 2 312 306 0 0.216 0.868 1.083 0.000 0.377 + 300 2 1 306 0 0.881 1.069 0.000 0.386 + 301 4 3 289 308 307 0 1.109 1.198 1.197 3.504 0.165 0.344 + 302 4 3 290 295 296 0 1.300 0.873 0.897 3.070 0.966 -0.469 + 303 4 3 291 309 310 0 1.083 1.211 1.214 3.508 0.160 0.371 + 304 4 3 292 297 298 0 1.324 0.905 0.838 3.068 0.968 -0.443 + 305 4 3 293 311 312 0 1.143 1.171 1.190 3.504 0.165 0.341 + 306 4 3 294 299 300 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 307 3 1 301 0 1.197 1.393 2.000 -0.381 + 308 3 1 301 0 1.198 1.407 2.000 -0.413 + 309 3 1 303 0 1.211 1.378 2.000 -0.375 + 310 3 1 303 0 1.214 1.368 2.000 -0.399 + 311 3 2 298 305 0 0.267 1.171 1.446 2.000 -0.388 + 312 3 2 299 305 0 0.216 1.190 1.413 2.000 -0.411 + 313 1 3 314 318 325 0 1.324 1.332 1.109 3.767 0.000 -0.073 + 314 1 3 313 315 326 0 1.324 1.345 1.300 3.969 0.000 0.193 + 315 1 3 314 316 327 0 1.345 1.336 1.083 3.767 0.000 -0.060 + 316 1 3 315 317 328 0 1.336 1.306 1.324 3.967 0.000 0.196 + 317 1 3 316 318 329 0 1.306 1.317 1.143 3.769 0.000 -0.063 + 318 1 3 313 317 330 0 1.332 1.317 1.318 3.967 0.000 0.191 + 319 2 1 326 0 0.873 1.075 0.000 0.366 + 320 2 1 326 0 0.897 1.056 0.000 0.386 + 321 2 1 328 0 0.905 1.051 0.000 0.379 + 322 2 2 335 328 0 0.267 0.838 1.105 0.000 0.385 + 323 2 2 330 336 0 0.868 0.216 1.083 0.000 0.377 + 324 2 1 330 0 0.881 1.069 0.000 0.386 + 325 4 3 313 331 332 0 1.109 1.197 1.198 3.504 0.165 0.344 + 326 4 3 314 320 319 0 1.300 0.897 0.873 3.070 0.966 -0.469 + 327 4 3 315 333 334 0 1.083 1.211 1.214 3.508 0.160 0.371 + 328 4 3 321 322 316 0 0.905 0.838 1.324 3.068 0.968 -0.443 + 329 4 3 317 335 336 0 1.143 1.171 1.190 3.504 0.165 0.341 + 330 4 3 318 323 324 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 331 3 1 325 0 1.197 1.393 2.000 -0.381 + 332 3 1 325 0 1.198 1.407 2.000 -0.413 + 333 3 1 327 0 1.211 1.378 2.000 -0.375 + 334 3 1 327 0 1.214 1.368 2.000 -0.399 + 335 3 2 329 322 0 1.171 0.267 1.446 2.000 -0.388 + 336 3 2 323 329 0 0.216 1.190 1.413 2.000 -0.411 + 337 1 3 338 342 349 0 1.324 1.332 1.109 3.767 0.000 -0.073 + 338 1 3 337 339 350 0 1.324 1.345 1.300 3.969 0.000 0.193 + 339 1 3 338 351 340 0 1.345 1.083 1.337 3.767 0.000 -0.060 + 340 1 3 339 341 352 0 1.337 1.306 1.324 3.967 0.000 0.196 + 341 1 3 340 342 353 0 1.306 1.317 1.143 3.769 0.000 -0.063 + 342 1 3 337 341 354 0 1.332 1.317 1.318 3.967 0.000 0.191 + 343 2 1 350 0 0.873 1.075 0.000 0.366 + 344 2 1 350 0 0.897 1.056 0.000 0.386 + 345 2 1 352 0 0.905 1.051 0.000 0.379 + 346 2 2 352 359 0 0.838 0.267 1.105 0.000 0.385 + 347 2 2 360 354 0 0.216 0.868 1.083 0.000 0.377 + 348 2 1 354 0 0.881 1.069 0.000 0.386 + 349 4 3 337 356 355 0 1.109 1.198 1.197 3.504 0.165 0.344 + 350 4 3 338 343 344 0 1.300 0.873 0.897 3.070 0.966 -0.469 + 351 4 3 339 357 358 0 1.083 1.211 1.214 3.508 0.160 0.371 + 352 4 3 340 345 346 0 1.324 0.905 0.838 3.068 0.968 -0.443 + 353 4 3 341 360 359 0 1.143 1.190 1.171 3.504 0.165 0.341 + 354 4 3 342 347 348 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 355 3 1 349 0 1.197 1.393 2.000 -0.381 + 356 3 1 349 0 1.198 1.407 2.000 -0.413 + 357 3 1 351 0 1.211 1.378 2.000 -0.375 + 358 3 1 351 0 1.214 1.368 2.000 -0.399 + 359 3 2 346 353 0 0.267 1.171 1.446 2.000 -0.388 + 360 3 2 347 353 0 0.216 1.190 1.413 2.000 -0.411 + 361 1 3 362 366 373 0 1.324 1.332 1.109 3.767 0.000 -0.073 + 362 1 3 361 363 374 0 1.324 1.345 1.300 3.969 0.000 0.193 + 363 1 3 362 364 375 0 1.345 1.336 1.083 3.767 0.000 -0.060 + 364 1 3 363 365 376 0 1.336 1.306 1.324 3.967 0.000 0.196 + 365 1 3 364 366 377 0 1.306 1.317 1.143 3.769 0.000 -0.063 + 366 1 3 361 365 378 0 1.332 1.317 1.318 3.967 0.000 0.191 + 367 2 1 374 0 0.873 1.075 0.000 0.366 + 368 2 1 374 0 0.897 1.056 0.000 0.386 + 369 2 1 376 0 0.905 1.051 0.000 0.379 + 370 2 2 383 376 0 0.267 0.838 1.105 0.000 0.385 + 371 2 2 378 384 0 0.868 0.216 1.083 0.000 0.377 + 372 2 1 378 0 0.881 1.069 0.000 0.386 + 373 4 3 361 379 380 0 1.109 1.197 1.198 3.504 0.165 0.344 + 374 4 3 362 368 367 0 1.300 0.897 0.873 3.070 0.966 -0.469 + 375 4 3 363 381 382 0 1.083 1.211 1.214 3.508 0.160 0.371 + 376 4 3 369 370 364 0 0.905 0.838 1.324 3.068 0.968 -0.443 + 377 4 3 365 383 384 0 1.143 1.171 1.190 3.504 0.165 0.341 + 378 4 3 366 371 372 0 1.318 0.868 0.881 3.067 0.969 -0.438 + 379 3 1 373 0 1.197 1.393 2.000 -0.381 + 380 3 1 373 0 1.198 1.407 2.000 -0.413 + 381 3 1 375 0 1.211 1.378 2.000 -0.375 + 382 3 1 375 0 1.214 1.368 2.000 -0.399 + 383 3 2 377 370 0 1.171 0.267 1.446 2.000 -0.388 + 384 3 2 371 377 0 0.216 1.190 1.413 2.000 -0.411 +# +# Timestep 25 +# +# Number of particles 384 +# +# Max.number of bonds per atom 3 with coarse bond order cutoff 0.300 +# Particle connection table and bond orders +# id type nb id_1...id_nb mol bo_1...bo_nb abo nlp q + 1 1 3 2 6 13 0 1.321 1.328 1.129 3.783 0.000 -0.075 + 2 1 3 1 3 14 0 1.321 1.341 1.325 3.987 0.000 0.190 + 3 1 3 2 4 15 0 1.341 1.333 1.103 3.783 0.000 -0.063 + 4 1 3 3 5 16 0 1.333 1.303 1.350 3.985 0.000 0.194 + 5 1 3 4 6 17 0 1.303 1.313 1.161 3.784 0.000 -0.066 + 6 1 3 1 5 18 0 1.328 1.313 1.344 3.985 0.000 0.188 + 7 2 2 14 20 0 0.855 0.269 1.123 0.000 0.366 + 8 2 2 14 21 0 0.878 0.236 1.114 0.000 0.387 + 9 2 2 16 22 0 0.885 0.232 1.116 0.000 0.380 + 10 2 2 16 23 0 0.827 0.291 1.118 0.000 0.385 + 11 2 2 18 24 0 0.852 0.273 1.124 0.000 0.377 + 12 2 2 18 19 0 0.862 0.262 1.125 0.000 0.387 + 13 4 3 1 20 19 0 1.129 1.232 1.231 3.591 0.083 0.362 + 14 4 3 2 7 8 0 1.325 0.855 0.878 3.058 0.977 -0.457 + 15 4 3 3 21 22 0 1.103 1.245 1.247 3.595 0.081 0.390 + 16 4 3 4 9 10 0 1.350 0.885 0.827 3.061 0.974 -0.433 + 17 4 3 5 23 24 0 1.161 1.206 1.224 3.591 0.084 0.359 + 18 4 3 6 11 12 0 1.344 0.852 0.862 3.058 0.977 -0.427 + 19 3 2 12 13 0 0.262 1.231 1.504 2.000 -0.395 + 20 3 2 7 13 0 0.269 1.232 1.511 2.000 -0.426 + 21 3 2 8 15 0 0.236 1.245 1.491 2.000 -0.389 + 22 3 2 9 15 0 0.232 1.247 1.489 2.000 -0.415 + 23 3 2 10 17 0 0.291 1.206 1.508 2.000 -0.397 + 24 3 2 11 17 0 0.273 1.224 1.507 2.000 -0.422 + 25 1 3 30 26 37 0 1.328 1.321 1.129 3.783 0.000 -0.075 + 26 1 3 25 27 38 0 1.321 1.341 1.325 3.987 0.000 0.190 + 27 1 3 26 28 39 0 1.341 1.333 1.103 3.783 0.000 -0.063 + 28 1 3 27 29 40 0 1.333 1.303 1.350 3.985 0.000 0.194 + 29 1 3 28 30 41 0 1.303 1.313 1.161 3.784 0.000 -0.066 + 30 1 3 25 29 42 0 1.328 1.313 1.344 3.985 0.000 0.188 + 31 2 2 44 38 0 0.269 0.855 1.123 0.000 0.366 + 32 2 2 38 45 0 0.878 0.236 1.114 0.000 0.387 + 33 2 2 40 46 0 0.885 0.232 1.116 0.000 0.380 + 34 2 2 47 40 0 0.291 0.827 1.118 0.000 0.385 + 35 2 2 42 48 0 0.852 0.273 1.124 0.000 0.377 + 36 2 2 42 43 0 0.862 0.262 1.125 0.000 0.387 + 37 4 3 25 43 44 0 1.129 1.231 1.232 3.591 0.083 0.362 + 38 4 3 26 32 31 0 1.325 0.878 0.855 3.058 0.977 -0.457 + 39 4 3 27 45 46 0 1.103 1.245 1.247 3.595 0.081 0.390 + 40 4 3 28 33 34 0 1.350 0.885 0.827 3.061 0.974 -0.433 + 41 4 3 29 47 48 0 1.161 1.206 1.224 3.591 0.084 0.359 + 42 4 3 30 35 36 0 1.344 0.852 0.862 3.058 0.977 -0.427 + 43 3 2 36 37 0 0.262 1.231 1.504 2.000 -0.395 + 44 3 2 31 37 0 0.269 1.232 1.511 2.000 -0.426 + 45 3 2 32 39 0 0.236 1.245 1.491 2.000 -0.389 + 46 3 2 33 39 0 0.232 1.247 1.489 2.000 -0.415 + 47 3 2 34 41 0 0.291 1.206 1.508 2.000 -0.397 + 48 3 2 35 41 0 0.273 1.224 1.507 2.000 -0.422 + 49 1 3 50 54 61 0 1.321 1.328 1.129 3.783 0.000 -0.075 + 50 1 3 49 51 62 0 1.321 1.341 1.325 3.987 0.000 0.190 + 51 1 3 50 52 63 0 1.341 1.333 1.103 3.783 0.000 -0.063 + 52 1 3 51 53 64 0 1.333 1.303 1.350 3.985 0.000 0.194 + 53 1 3 52 54 65 0 1.303 1.313 1.161 3.784 0.000 -0.066 + 54 1 3 49 53 66 0 1.328 1.313 1.344 3.985 0.000 0.188 + 55 2 2 62 68 0 0.855 0.269 1.123 0.000 0.366 + 56 2 2 62 69 0 0.878 0.236 1.114 0.000 0.387 + 57 2 2 64 70 0 0.885 0.232 1.116 0.000 0.380 + 58 2 2 64 71 0 0.827 0.291 1.118 0.000 0.385 + 59 2 2 66 72 0 0.852 0.273 1.124 0.000 0.377 + 60 2 2 66 67 0 0.862 0.262 1.125 0.000 0.387 + 61 4 3 49 68 67 0 1.129 1.232 1.231 3.591 0.083 0.362 + 62 4 3 50 55 56 0 1.325 0.855 0.878 3.058 0.977 -0.457 + 63 4 3 51 69 70 0 1.103 1.245 1.247 3.595 0.081 0.390 + 64 4 3 52 57 58 0 1.350 0.885 0.827 3.061 0.974 -0.433 + 65 4 3 53 71 72 0 1.161 1.206 1.224 3.591 0.084 0.359 + 66 4 3 54 59 60 0 1.344 0.852 0.862 3.058 0.977 -0.427 + 67 3 2 60 61 0 0.262 1.231 1.504 2.000 -0.395 + 68 3 2 55 61 0 0.269 1.232 1.511 2.000 -0.426 + 69 3 2 56 63 0 0.236 1.245 1.491 2.000 -0.389 + 70 3 2 57 63 0 0.232 1.247 1.489 2.000 -0.415 + 71 3 2 58 65 0 0.291 1.206 1.508 2.000 -0.397 + 72 3 2 59 65 0 0.273 1.224 1.507 2.000 -0.422 + 73 1 3 78 74 85 0 1.328 1.321 1.129 3.783 0.000 -0.075 + 74 1 3 73 75 86 0 1.321 1.341 1.325 3.987 0.000 0.190 + 75 1 3 74 76 87 0 1.341 1.333 1.103 3.783 0.000 -0.063 + 76 1 3 75 77 88 0 1.333 1.303 1.350 3.985 0.000 0.194 + 77 1 3 76 78 89 0 1.303 1.313 1.161 3.784 0.000 -0.066 + 78 1 3 73 77 90 0 1.328 1.313 1.344 3.985 0.000 0.188 + 79 2 2 92 86 0 0.269 0.855 1.123 0.000 0.366 + 80 2 2 86 93 0 0.878 0.236 1.114 0.000 0.387 + 81 2 2 88 94 0 0.885 0.232 1.116 0.000 0.380 + 82 2 2 95 88 0 0.291 0.827 1.118 0.000 0.385 + 83 2 2 90 96 0 0.852 0.273 1.124 0.000 0.377 + 84 2 2 90 91 0 0.862 0.262 1.125 0.000 0.387 + 85 4 3 73 91 92 0 1.129 1.231 1.232 3.591 0.083 0.362 + 86 4 3 74 80 79 0 1.325 0.878 0.855 3.058 0.977 -0.457 + 87 4 3 75 93 94 0 1.103 1.245 1.247 3.595 0.081 0.390 + 88 4 3 76 81 82 0 1.350 0.885 0.827 3.061 0.974 -0.433 + 89 4 3 77 95 96 0 1.161 1.206 1.224 3.591 0.084 0.359 + 90 4 3 78 83 84 0 1.344 0.852 0.862 3.058 0.977 -0.427 + 91 3 2 84 85 0 0.262 1.231 1.504 2.000 -0.395 + 92 3 2 79 85 0 0.269 1.232 1.511 2.000 -0.426 + 93 3 2 80 87 0 0.236 1.245 1.491 2.000 -0.389 + 94 3 2 81 87 0 0.232 1.247 1.489 2.000 -0.415 + 95 3 2 82 89 0 0.291 1.206 1.508 2.000 -0.397 + 96 3 2 83 89 0 0.273 1.224 1.507 2.000 -0.422 + 97 1 3 109 98 102 0 1.129 1.321 1.328 3.783 0.000 -0.075 + 98 1 3 99 97 110 0 1.341 1.321 1.325 3.987 0.000 0.190 + 99 1 3 98 100 111 0 1.341 1.333 1.103 3.783 0.000 -0.063 + 100 1 3 99 101 112 0 1.333 1.303 1.350 3.985 0.000 0.194 + 101 1 3 100 113 102 0 1.303 1.161 1.313 3.784 0.000 -0.066 + 102 1 3 101 114 97 0 1.313 1.344 1.328 3.985 0.000 0.188 + 103 2 2 110 116 0 0.855 0.269 1.123 0.000 0.366 + 104 2 2 110 117 0 0.878 0.236 1.114 0.000 0.387 + 105 2 2 112 118 0 0.885 0.232 1.116 0.000 0.380 + 106 2 2 119 112 0 0.291 0.827 1.118 0.000 0.385 + 107 2 2 114 120 0 0.852 0.273 1.124 0.000 0.377 + 108 2 2 114 115 0 0.862 0.262 1.125 0.000 0.387 + 109 4 3 97 116 115 0 1.129 1.232 1.231 3.591 0.083 0.362 + 110 4 3 103 104 98 0 0.855 0.878 1.325 3.058 0.977 -0.457 + 111 4 3 99 117 118 0 1.103 1.245 1.247 3.595 0.081 0.390 + 112 4 3 100 105 106 0 1.350 0.885 0.827 3.061 0.974 -0.433 + 113 4 3 101 119 120 0 1.161 1.206 1.224 3.591 0.084 0.359 + 114 4 3 102 107 108 0 1.344 0.852 0.862 3.058 0.977 -0.427 + 115 3 2 109 108 0 1.231 0.262 1.504 2.000 -0.395 + 116 3 2 103 109 0 0.269 1.232 1.511 2.000 -0.426 + 117 3 2 111 104 0 1.245 0.236 1.491 2.000 -0.389 + 118 3 2 105 111 0 0.232 1.247 1.489 2.000 -0.415 + 119 3 2 106 113 0 0.291 1.206 1.508 2.000 -0.397 + 120 3 2 107 113 0 0.273 1.224 1.507 2.000 -0.422 + 121 1 3 126 122 133 0 1.328 1.321 1.129 3.783 0.000 -0.075 + 122 1 3 121 123 134 0 1.321 1.341 1.325 3.987 0.000 0.190 + 123 1 3 122 124 135 0 1.341 1.333 1.103 3.783 0.000 -0.063 + 124 1 3 123 125 136 0 1.333 1.303 1.350 3.985 0.000 0.194 + 125 1 3 124 126 137 0 1.303 1.313 1.161 3.784 0.000 -0.066 + 126 1 3 121 125 138 0 1.328 1.313 1.344 3.985 0.000 0.188 + 127 2 2 134 140 0 0.855 0.269 1.123 0.000 0.366 + 128 2 2 134 141 0 0.878 0.236 1.114 0.000 0.387 + 129 2 2 136 142 0 0.885 0.232 1.116 0.000 0.380 + 130 2 2 143 136 0 0.291 0.827 1.118 0.000 0.385 + 131 2 2 138 144 0 0.852 0.273 1.124 0.000 0.377 + 132 2 2 138 139 0 0.862 0.262 1.125 0.000 0.387 + 133 4 3 121 139 140 0 1.129 1.231 1.232 3.591 0.083 0.362 + 134 4 3 122 127 128 0 1.325 0.855 0.878 3.058 0.977 -0.457 + 135 4 3 123 141 142 0 1.103 1.245 1.247 3.595 0.081 0.390 + 136 4 3 124 129 130 0 1.350 0.885 0.827 3.061 0.974 -0.433 + 137 4 3 125 143 144 0 1.161 1.206 1.224 3.591 0.084 0.359 + 138 4 3 126 131 132 0 1.344 0.852 0.862 3.058 0.977 -0.427 + 139 3 2 132 133 0 0.262 1.231 1.504 2.000 -0.395 + 140 3 2 127 133 0 0.269 1.232 1.511 2.000 -0.426 + 141 3 2 128 135 0 0.236 1.245 1.491 2.000 -0.389 + 142 3 2 129 135 0 0.232 1.247 1.489 2.000 -0.415 + 143 3 2 130 137 0 0.291 1.206 1.508 2.000 -0.397 + 144 3 2 131 137 0 0.273 1.224 1.507 2.000 -0.422 + 145 1 3 157 146 150 0 1.129 1.321 1.328 3.783 0.000 -0.075 + 146 1 3 147 145 158 0 1.341 1.321 1.325 3.987 0.000 0.190 + 147 1 3 146 148 159 0 1.341 1.333 1.103 3.783 0.000 -0.063 + 148 1 3 147 149 160 0 1.333 1.303 1.350 3.985 0.000 0.194 + 149 1 3 148 161 150 0 1.303 1.161 1.313 3.784 0.000 -0.066 + 150 1 3 149 162 145 0 1.313 1.344 1.328 3.985 0.000 0.188 + 151 2 2 158 164 0 0.855 0.269 1.123 0.000 0.366 + 152 2 2 158 165 0 0.878 0.236 1.114 0.000 0.387 + 153 2 2 160 166 0 0.885 0.232 1.116 0.000 0.380 + 154 2 2 167 160 0 0.291 0.827 1.118 0.000 0.385 + 155 2 2 168 162 0 0.273 0.852 1.124 0.000 0.377 + 156 2 2 162 163 0 0.862 0.262 1.125 0.000 0.387 + 157 4 3 145 164 163 0 1.129 1.232 1.231 3.591 0.083 0.362 + 158 4 3 151 152 146 0 0.855 0.878 1.325 3.058 0.977 -0.457 + 159 4 3 147 165 166 0 1.103 1.245 1.247 3.595 0.081 0.390 + 160 4 3 148 153 154 0 1.350 0.885 0.827 3.061 0.974 -0.433 + 161 4 3 149 167 168 0 1.161 1.206 1.224 3.591 0.084 0.359 + 162 4 3 150 155 156 0 1.344 0.852 0.862 3.058 0.977 -0.427 + 163 3 2 157 156 0 1.231 0.262 1.504 2.000 -0.395 + 164 3 2 151 157 0 0.269 1.232 1.511 2.000 -0.426 + 165 3 2 159 152 0 1.245 0.236 1.491 2.000 -0.389 + 166 3 2 153 159 0 0.232 1.247 1.489 2.000 -0.415 + 167 3 2 154 161 0 0.291 1.206 1.508 2.000 -0.397 + 168 3 2 155 161 0 0.273 1.224 1.507 2.000 -0.422 + 169 1 3 174 170 181 0 1.328 1.321 1.129 3.783 0.000 -0.075 + 170 1 3 169 171 182 0 1.321 1.341 1.325 3.987 0.000 0.190 + 171 1 3 170 172 183 0 1.341 1.333 1.103 3.783 0.000 -0.063 + 172 1 3 171 173 184 0 1.333 1.303 1.350 3.985 0.000 0.194 + 173 1 3 172 174 185 0 1.303 1.313 1.161 3.784 0.000 -0.066 + 174 1 3 169 173 186 0 1.328 1.313 1.344 3.985 0.000 0.188 + 175 2 2 182 188 0 0.855 0.269 1.123 0.000 0.366 + 176 2 2 182 189 0 0.878 0.236 1.114 0.000 0.387 + 177 2 2 184 190 0 0.885 0.232 1.116 0.000 0.380 + 178 2 2 191 184 0 0.291 0.827 1.118 0.000 0.385 + 179 2 2 186 192 0 0.852 0.273 1.124 0.000 0.377 + 180 2 2 186 187 0 0.862 0.262 1.125 0.000 0.387 + 181 4 3 169 187 188 0 1.129 1.231 1.232 3.591 0.083 0.362 + 182 4 3 170 175 176 0 1.325 0.855 0.878 3.058 0.977 -0.457 + 183 4 3 171 189 190 0 1.103 1.245 1.247 3.595 0.081 0.390 + 184 4 3 172 177 178 0 1.350 0.885 0.827 3.061 0.974 -0.433 + 185 4 3 173 191 192 0 1.161 1.206 1.224 3.591 0.084 0.359 + 186 4 3 174 179 180 0 1.344 0.852 0.862 3.058 0.977 -0.427 + 187 3 2 180 181 0 0.262 1.231 1.504 2.000 -0.395 + 188 3 2 175 181 0 0.269 1.232 1.511 2.000 -0.426 + 189 3 2 176 183 0 0.236 1.245 1.491 2.000 -0.389 + 190 3 2 177 183 0 0.232 1.247 1.489 2.000 -0.415 + 191 3 2 178 185 0 0.291 1.206 1.508 2.000 -0.397 + 192 3 2 179 185 0 0.273 1.224 1.507 2.000 -0.422 + 193 1 3 205 194 198 0 1.129 1.321 1.328 3.783 0.000 -0.075 + 194 1 3 195 193 206 0 1.341 1.321 1.325 3.987 0.000 0.190 + 195 1 3 194 196 207 0 1.341 1.333 1.103 3.783 0.000 -0.063 + 196 1 3 195 197 208 0 1.333 1.303 1.350 3.985 0.000 0.194 + 197 1 3 196 198 209 0 1.303 1.313 1.161 3.784 0.000 -0.066 + 198 1 3 197 193 210 0 1.313 1.328 1.344 3.985 0.000 0.188 + 199 2 2 206 212 0 0.855 0.269 1.123 0.000 0.366 + 200 2 2 206 213 0 0.878 0.236 1.114 0.000 0.387 + 201 2 2 214 208 0 0.232 0.885 1.116 0.000 0.380 + 202 2 2 208 215 0 0.827 0.291 1.118 0.000 0.385 + 203 2 2 210 216 0 0.852 0.273 1.124 0.000 0.377 + 204 2 2 210 211 0 0.862 0.262 1.125 0.000 0.387 + 205 4 3 193 212 211 0 1.129 1.232 1.231 3.591 0.083 0.362 + 206 4 3 199 200 194 0 0.855 0.878 1.325 3.058 0.977 -0.457 + 207 4 3 195 213 214 0 1.103 1.245 1.247 3.595 0.081 0.390 + 208 4 3 196 201 202 0 1.350 0.885 0.827 3.061 0.974 -0.433 + 209 4 3 197 215 216 0 1.161 1.206 1.224 3.591 0.084 0.359 + 210 4 3 198 203 204 0 1.344 0.852 0.862 3.058 0.977 -0.427 + 211 3 2 205 204 0 1.231 0.262 1.504 2.000 -0.395 + 212 3 2 199 205 0 0.269 1.232 1.511 2.000 -0.426 + 213 3 2 207 200 0 1.245 0.236 1.491 2.000 -0.389 + 214 3 2 201 207 0 0.232 1.247 1.489 2.000 -0.415 + 215 3 2 202 209 0 0.291 1.206 1.508 2.000 -0.397 + 216 3 2 203 209 0 0.273 1.224 1.507 2.000 -0.422 + 217 1 3 218 222 229 0 1.321 1.328 1.129 3.783 0.000 -0.075 + 218 1 3 217 219 230 0 1.321 1.341 1.325 3.987 0.000 0.190 + 219 1 3 218 220 231 0 1.341 1.333 1.103 3.783 0.000 -0.063 + 220 1 3 219 221 232 0 1.333 1.303 1.350 3.985 0.000 0.194 + 221 1 3 220 222 233 0 1.303 1.313 1.161 3.784 0.000 -0.066 + 222 1 3 217 221 234 0 1.328 1.313 1.344 3.985 0.000 0.188 + 223 2 2 230 236 0 0.855 0.269 1.123 0.000 0.366 + 224 2 2 230 237 0 0.878 0.236 1.114 0.000 0.387 + 225 2 2 232 238 0 0.885 0.232 1.116 0.000 0.380 + 226 2 2 239 232 0 0.291 0.827 1.118 0.000 0.385 + 227 2 2 234 240 0 0.852 0.273 1.124 0.000 0.377 + 228 2 2 234 235 0 0.862 0.262 1.125 0.000 0.387 + 229 4 3 217 235 236 0 1.129 1.231 1.232 3.591 0.083 0.362 + 230 4 3 218 223 224 0 1.325 0.855 0.878 3.058 0.977 -0.457 + 231 4 3 219 237 238 0 1.103 1.245 1.247 3.595 0.081 0.390 + 232 4 3 225 226 220 0 0.885 0.827 1.350 3.061 0.974 -0.433 + 233 4 3 221 239 240 0 1.161 1.206 1.224 3.591 0.084 0.359 + 234 4 3 222 227 228 0 1.344 0.852 0.862 3.058 0.977 -0.427 + 235 3 2 228 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278 284 0 0.855 0.269 1.123 0.000 0.366 + 272 2 2 278 285 0 0.878 0.236 1.114 0.000 0.387 + 273 2 2 280 286 0 0.885 0.232 1.116 0.000 0.380 + 274 2 2 287 280 0 0.291 0.827 1.118 0.000 0.385 + 275 2 2 282 288 0 0.852 0.273 1.124 0.000 0.377 + 276 2 2 282 283 0 0.862 0.262 1.125 0.000 0.387 + 277 4 3 265 283 284 0 1.129 1.231 1.232 3.591 0.083 0.362 + 278 4 3 266 271 272 0 1.325 0.855 0.878 3.058 0.977 -0.457 + 279 4 3 267 285 286 0 1.103 1.245 1.247 3.595 0.081 0.390 + 280 4 3 273 274 268 0 0.885 0.827 1.350 3.061 0.974 -0.433 + 281 4 3 269 287 288 0 1.161 1.206 1.224 3.591 0.084 0.359 + 282 4 3 270 275 276 0 1.344 0.852 0.862 3.058 0.977 -0.427 + 283 3 2 276 277 0 0.262 1.231 1.504 2.000 -0.395 + 284 3 2 271 277 0 0.269 1.232 1.511 2.000 -0.426 + 285 3 2 279 272 0 1.245 0.236 1.491 2.000 -0.389 + 286 3 2 273 279 0 0.232 1.247 1.489 2.000 -0.415 + 287 3 2 281 274 0 1.206 0.291 1.508 2.000 -0.397 + 288 3 2 275 281 0 0.273 1.224 1.507 2.000 -0.422 + 289 1 3 290 294 301 0 1.321 1.328 1.129 3.783 0.000 -0.075 + 290 1 3 289 291 302 0 1.321 1.341 1.325 3.987 0.000 0.190 + 291 1 3 290 303 292 0 1.341 1.103 1.333 3.783 0.000 -0.063 + 292 1 3 291 293 304 0 1.333 1.303 1.350 3.985 0.000 0.194 + 293 1 3 292 294 305 0 1.303 1.313 1.161 3.784 0.000 -0.066 + 294 1 3 289 293 306 0 1.328 1.313 1.344 3.985 0.000 0.188 + 295 2 2 302 308 0 0.855 0.269 1.123 0.000 0.366 + 296 2 2 302 309 0 0.878 0.236 1.114 0.000 0.387 + 297 2 2 310 304 0 0.232 0.885 1.116 0.000 0.380 + 298 2 2 311 304 0 0.291 0.827 1.118 0.000 0.385 + 299 2 2 312 306 0 0.273 0.852 1.124 0.000 0.377 + 300 2 2 306 307 0 0.862 0.262 1.125 0.000 0.387 + 301 4 3 289 308 307 0 1.129 1.232 1.231 3.591 0.083 0.362 + 302 4 3 290 295 296 0 1.325 0.855 0.878 3.058 0.977 -0.457 + 303 4 3 291 309 310 0 1.103 1.245 1.247 3.595 0.081 0.390 + 304 4 3 292 297 298 0 1.350 0.885 0.827 3.061 0.974 -0.433 + 305 4 3 293 311 312 0 1.161 1.206 1.224 3.591 0.084 0.359 + 306 4 3 294 299 300 0 1.344 0.852 0.862 3.058 0.977 -0.427 + 307 3 2 300 301 0 0.262 1.231 1.504 2.000 -0.395 + 308 3 2 295 301 0 0.269 1.232 1.511 2.000 -0.426 + 309 3 2 296 303 0 0.236 1.245 1.491 2.000 -0.389 + 310 3 2 297 303 0 0.232 1.247 1.489 2.000 -0.415 + 311 3 2 298 305 0 0.291 1.206 1.508 2.000 -0.397 + 312 3 2 299 305 0 0.273 1.224 1.507 2.000 -0.422 + 313 1 3 314 318 325 0 1.321 1.328 1.129 3.783 0.000 -0.075 + 314 1 3 313 315 326 0 1.321 1.341 1.325 3.987 0.000 0.190 + 315 1 3 314 316 327 0 1.341 1.333 1.103 3.783 0.000 -0.063 + 316 1 3 315 317 328 0 1.333 1.303 1.350 3.985 0.000 0.194 + 317 1 3 316 318 329 0 1.303 1.313 1.161 3.784 0.000 -0.066 + 318 1 3 313 317 330 0 1.328 1.313 1.344 3.985 0.000 0.188 + 319 2 2 332 326 0 0.269 0.855 1.123 0.000 0.366 + 320 2 2 326 333 0 0.878 0.236 1.114 0.000 0.387 + 321 2 2 328 334 0 0.885 0.232 1.116 0.000 0.380 + 322 2 2 335 328 0 0.291 0.827 1.118 0.000 0.385 + 323 2 2 330 336 0 0.852 0.273 1.124 0.000 0.377 + 324 2 2 330 331 0 0.862 0.262 1.125 0.000 0.387 + 325 4 3 313 331 332 0 1.129 1.231 1.232 3.591 0.083 0.362 + 326 4 3 314 320 319 0 1.325 0.878 0.855 3.058 0.977 -0.457 + 327 4 3 315 333 334 0 1.103 1.245 1.247 3.595 0.081 0.390 + 328 4 3 321 322 316 0 0.885 0.827 1.350 3.061 0.974 -0.433 + 329 4 3 317 335 336 0 1.161 1.206 1.224 3.591 0.084 0.359 + 330 4 3 318 323 324 0 1.344 0.852 0.862 3.058 0.977 -0.427 + 331 3 2 324 325 0 0.262 1.231 1.504 2.000 -0.395 + 332 3 2 319 325 0 0.269 1.232 1.511 2.000 -0.426 + 333 3 2 327 320 0 1.245 0.236 1.491 2.000 -0.389 + 334 3 2 321 327 0 0.232 1.247 1.489 2.000 -0.415 + 335 3 2 329 322 0 1.206 0.291 1.508 2.000 -0.397 + 336 3 2 323 329 0 0.273 1.224 1.507 2.000 -0.422 + 337 1 3 338 342 349 0 1.321 1.328 1.129 3.783 0.000 -0.075 + 338 1 3 337 339 350 0 1.321 1.341 1.325 3.987 0.000 0.190 + 339 1 3 338 351 340 0 1.341 1.103 1.333 3.783 0.000 -0.063 + 340 1 3 339 341 352 0 1.333 1.303 1.350 3.985 0.000 0.194 + 341 1 3 340 342 353 0 1.303 1.313 1.161 3.784 0.000 -0.066 + 342 1 3 337 341 354 0 1.328 1.313 1.344 3.985 0.000 0.188 + 343 2 2 350 356 0 0.855 0.269 1.123 0.000 0.366 + 344 2 2 350 357 0 0.878 0.236 1.114 0.000 0.387 + 345 2 2 358 352 0 0.232 0.885 1.116 0.000 0.380 + 346 2 2 352 359 0 0.827 0.291 1.118 0.000 0.385 + 347 2 2 360 354 0 0.273 0.852 1.124 0.000 0.377 + 348 2 2 354 355 0 0.862 0.262 1.125 0.000 0.387 + 349 4 3 337 356 355 0 1.129 1.232 1.231 3.591 0.083 0.362 + 350 4 3 338 343 344 0 1.325 0.855 0.878 3.058 0.977 -0.457 + 351 4 3 339 357 358 0 1.103 1.245 1.247 3.595 0.081 0.390 + 352 4 3 340 345 346 0 1.350 0.885 0.827 3.061 0.974 -0.433 + 353 4 3 341 360 359 0 1.161 1.224 1.206 3.591 0.084 0.359 + 354 4 3 342 347 348 0 1.344 0.852 0.862 3.058 0.977 -0.427 + 355 3 2 348 349 0 0.262 1.231 1.504 2.000 -0.395 + 356 3 2 343 349 0 0.269 1.232 1.511 2.000 -0.426 + 357 3 2 344 351 0 0.236 1.245 1.491 2.000 -0.389 + 358 3 2 345 351 0 0.232 1.247 1.489 2.000 -0.415 + 359 3 2 346 353 0 0.291 1.206 1.508 2.000 -0.397 + 360 3 2 347 353 0 0.273 1.224 1.507 2.000 -0.422 + 361 1 3 362 366 373 0 1.321 1.328 1.129 3.783 0.000 -0.075 + 362 1 3 361 363 374 0 1.321 1.341 1.325 3.987 0.000 0.190 + 363 1 3 362 364 375 0 1.341 1.333 1.103 3.783 0.000 -0.063 + 364 1 3 363 365 376 0 1.333 1.303 1.350 3.985 0.000 0.194 + 365 1 3 364 366 377 0 1.303 1.313 1.161 3.784 0.000 -0.066 + 366 1 3 361 365 378 0 1.328 1.313 1.344 3.985 0.000 0.188 + 367 2 2 380 374 0 0.269 0.855 1.123 0.000 0.366 + 368 2 2 374 381 0 0.878 0.236 1.114 0.000 0.387 + 369 2 2 376 382 0 0.885 0.232 1.116 0.000 0.380 + 370 2 2 383 376 0 0.291 0.827 1.118 0.000 0.385 + 371 2 2 378 384 0 0.852 0.273 1.124 0.000 0.377 + 372 2 2 378 379 0 0.862 0.262 1.125 0.000 0.387 + 373 4 3 361 379 380 0 1.129 1.231 1.232 3.591 0.083 0.362 + 374 4 3 362 368 367 0 1.325 0.878 0.855 3.058 0.977 -0.457 + 375 4 3 363 381 382 0 1.103 1.245 1.247 3.595 0.081 0.390 + 376 4 3 369 370 364 0 0.885 0.827 1.350 3.061 0.974 -0.433 + 377 4 3 365 383 384 0 1.161 1.206 1.224 3.591 0.084 0.359 + 378 4 3 366 371 372 0 1.344 0.852 0.862 3.058 0.977 -0.427 + 379 3 2 372 373 0 0.262 1.231 1.504 2.000 -0.395 + 380 3 2 367 373 0 0.269 1.232 1.511 2.000 -0.426 + 381 3 2 375 368 0 1.245 0.236 1.491 2.000 -0.389 + 382 3 2 369 375 0 0.232 1.247 1.489 2.000 -0.415 + 383 3 2 377 370 0 1.206 0.291 1.508 2.000 -0.397 + 384 3 2 371 377 0 0.273 1.224 1.507 2.000 -0.422 +# diff --git a/examples/reax/data.tatb b/examples/reax/data.tatb index e2f362e683..1360d1c1f9 100644 --- a/examples/reax/data.tatb +++ b/examples/reax/data.tatb @@ -18,389 +18,388 @@ Masses Atoms - 1 1 0 -1.54861 11.25031 5.49299 - 2 1 0 -1.07764 10.65860 4.23736 - 3 1 0 -1.00861 11.47314 3.03061 - 4 1 0 -1.46778 12.85997 3.04000 - 5 1 0 -2.01189 13.43735 4.28107 - 6 1 0 -2.02233 12.63421 5.51085 - 7 2 0 -0.73103 8.77550 5.26339 - 8 2 0 -0.19413 8.98399 3.21664 - 9 2 0 -0.98832 13.09964 0.98046 - 10 2 0 -1.85010 14.78207 2.00945 - 11 2 0 -2.92995 14.29644 6.58777 - 12 2 0 -2.59566 12.42307 7.59092 - 13 4 0 -1.49808 10.48244 6.73385 - 14 4 0 -0.69448 9.36219 4.20529 - 15 4 0 -0.51800 10.87564 1.77786 - 16 4 0 -1.41310 13.60495 1.92669 - 17 4 0 -2.54205 14.78207 4.28105 - 18 4 0 -2.48495 13.16402 6.65589 - 20 3 0 -1.91867 11.02530 7.85252 - 21 3 0 -1.06280 9.24479 6.72301 - 22 3 0 -0.12257 9.63028 1.76565 - 23 3 0 -0.48743 11.60954 0.69872 - 24 3 0 -2.53256 15.51411 3.17907 - 25 3 0 -3.02427 15.29626 5.39167 - 26 1 0 -0.08296 17.35525 4.93569 - 27 1 0 5.19923 0.83205 6.19132 - 28 1 0 5.13019 0.01751 7.39807 - 29 1 0 -0.16379 15.74559 7.38868 - 30 1 0 0.38033 15.16821 6.14761 - 31 1 0 0.39076 15.97134 4.91783 - 32 2 0 4.85261 2.71515 5.16529 - 35 2 0 4.31571 2.50664 7.21204 - 36 2 0 5.10990 -1.60900 9.44822 - 37 2 0 0.21854 13.82349 8.41923 - 38 2 0 1.29838 14.30912 3.84092 - 41 2 0 0.96410 16.18249 2.83776 - 42 4 0 -0.13348 18.12312 3.69483 - 43 4 0 4.81607 2.12845 6.22339 - 44 4 0 4.63959 0.61500 8.65082 - 47 4 0 -0.21847 15.00060 8.50199 - 48 4 0 0.91048 13.82348 6.14763 - 49 4 0 0.85339 15.44153 3.77279 - 50 3 0 0.28711 17.58026 2.57616 - 51 3 0 5.18440 2.24586 3.70568 - 52 3 0 4.24415 1.86036 8.66303 - 53 3 0 4.60901 -0.11890 9.72995 - 54 3 0 0.90099 13.09144 7.24960 - 55 3 0 1.39270 13.30929 5.03702 - 56 1 0 5.26339 11.25031 5.49299 - 57 1 0 5.73436 10.65860 4.23736 - 58 1 0 5.80339 11.47314 3.03061 - 59 1 0 5.34422 12.85997 3.04000 - 60 1 0 4.80011 13.43735 4.28107 - 61 1 0 4.78967 12.63421 5.51085 - 62 2 0 6.08097 8.77550 5.26339 - 63 2 0 6.61787 8.98399 3.21664 - 64 2 0 5.82368 13.09964 0.98046 - 65 2 0 4.96190 14.78207 2.00945 - 66 2 0 3.88205 14.29644 6.58777 - 68 2 0 4.21634 12.42307 7.59092 - 69 4 0 5.31392 10.48244 6.73385 - 70 4 0 6.11752 9.36219 4.20529 - 71 4 0 6.29400 10.87564 1.77786 - 72 4 0 5.39890 13.60495 1.92669 - 73 4 0 4.26995 14.78207 4.28105 - 74 4 0 4.32705 13.16402 6.65589 - 75 3 0 4.89333 11.02530 7.85252 - 76 3 0 5.74920 9.24479 6.72301 - 77 3 0 6.68943 9.63028 1.76565 - 78 3 0 6.32457 11.60954 0.69872 - 79 3 0 4.27944 15.51411 3.17907 - 80 3 0 3.78773 15.29626 5.39167 - 83 1 0 6.72904 17.35525 4.93569 - 84 1 0 12.01123 0.83205 6.19132 - 85 1 0 11.94219 0.01751 7.39807 - 86 1 0 6.64821 15.74559 7.38868 - 89 1 0 7.19233 15.16821 6.14761 - 90 1 0 7.20276 15.97135 4.91783 - 91 2 0 11.66461 2.71515 5.16529 - 92 2 0 11.12771 2.50664 7.21204 - 95 2 0 11.92190 -1.60900 9.44822 - 96 2 0 7.03054 13.82349 8.41923 - 97 2 0 8.11038 14.30912 3.84092 - 98 2 0 7.77610 16.18249 2.83776 - 99 4 0 6.67852 18.12312 3.69483 - 100 4 0 11.62807 2.12845 6.22339 - 101 4 0 11.45159 0.61500 8.65082 - 102 4 0 6.59353 15.00060 8.50199 - 103 4 0 7.72248 13.82348 6.14763 - 104 4 0 7.66539 15.44154 3.77279 - 105 3 0 7.09911 17.58026 2.57616 - 106 3 0 11.99640 2.24586 3.70568 - 107 3 0 11.05615 1.86036 8.66303 - 108 3 0 11.42101 -0.11890 9.72995 - 109 3 0 7.71299 13.09144 7.24960 - 110 3 0 8.20470 13.30929 5.03701 - 111 1 0 1.32797 2.69285 5.49299 - 112 1 0 1.79894 2.10114 4.23735 - 113 1 0 1.86797 2.91569 3.03061 - 114 1 0 1.40880 4.30251 3.04000 - 116 1 0 0.86468 4.87989 4.28107 - 117 1 0 0.85425 4.07676 5.51085 - 118 2 0 -3.60760 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16.24214 + 376 4 0 9.18396 1.59856 16.09331 + 377 4 0 10.31291 0.42144 13.73895 + 378 4 0 10.25581 2.03949 11.36411 + 379 3 0 9.68954 4.17822 10.16748 + 380 3 0 8.83366 5.95873 11.29699 + 381 3 0 7.89342 5.57323 16.25436 + 382 3 0 8.25828 3.59397 17.32127 + 383 3 0 10.30342 -0.31060 14.84093 + 384 3 0 10.79513 -0.09275 12.62833 diff --git a/examples/reax/dump.reax.tatb b/examples/reax/dump.reax.tatb index 471103d086..b59e9eb628 100644 --- a/examples/reax/dump.reax.tatb +++ b/examples/reax/dump.reax.tatb @@ -2,785 +2,785 @@ ITEM: TIMESTEP 0 ITEM: NUMBER OF ATOMS 384 -ITEM: BOX BOUNDS --12.0786 13.624 -0 24.5406 -0 15.1826 -ITEM: ATOMS -7 2 -0.73103 8.7755 5.26339 -8 2 -0.19413 8.98399 3.21664 -13 4 -1.49808 10.4824 6.73385 -14 4 -0.69448 9.36219 4.20529 -21 3 -1.0628 9.24479 6.72301 -32 2 4.85261 2.71515 5.16529 -51 3 5.1844 2.24586 3.70568 -62 2 6.08097 8.7755 5.26339 -63 2 6.61787 8.98399 3.21664 -69 4 5.31392 10.4824 6.73385 -70 4 6.11752 9.36219 4.20529 -76 3 5.7492 9.24479 6.72301 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-9.68937 21.295 10.1734 +380 3 -4.78826 5.95268 11.2977 +381 3 -5.15611 15.2563 1.07054 +382 3 -4.79281 13.2856 2.13271 383 3 -9.07331 16.8075 14.8352 -344 4 3.13619 14.5827 9.35682 -345 4 2.23673 17.3211 9.51227 -346 4 1.10165 18.5092 11.8725 -347 4 1.16186 16.8795 14.253 -350 3 3.52454 13.3493 9.35815 -351 3 3.16124 15.3199 8.29597 -352 3 1.11629 19.2238 10.7762 -353 3 0.627336 19.0064 12.978 -354 1 -10.0576 21.0746 12.5173 -356 1 -10.5313 21.6694 13.7829 -357 1 -10.6022 20.85 14.9995 -358 1 -10.1391 19.453 14.988 -359 1 -9.59056 18.8706 13.7389 -360 1 -9.58076 19.6804 12.5006 -362 2 -11.4154 23.3255 14.844 -365 2 -8.67158 17.999 11.4492 -366 2 -9.02455 19.9274 10.415 -367 4 -10.1084 21.8439 11.2734 -368 4 -10.9137 22.9624 13.8149 -373 4 -9.05867 17.5221 13.7388 -374 4 -9.11888 19.1518 11.3583 -377 3 -9.68937 21.295 10.1734 -19 1 -7.58802 23.5141 13.094 -214 1 -0.776023 23.5141 13.094 +384 3 -8.58437 17.0249 12.6333 diff --git a/examples/reax/in.reax.tatb b/examples/reax/in.reax.tatb index dc8f81187b..086d53fa29 100644 --- a/examples/reax/in.reax.tatb +++ b/examples/reax/in.reax.tatb @@ -21,5 +21,6 @@ timestep 0.0625 dump 1 all atom 25 dump.reax.tatb dump_modify 1 scale no +fix 2 all write/reax/bonds 25 bonds.reax.tatb run 25