Can you attach your inverse.log? Thanks,
Christoph On Mon, Apr 19, 2021 at 10:17 mengyy zhou <[email protected]> wrote: > The trajectory file cannot be uploaded normally, so I paste the text > ，thanks！ > > > ITEM: TIMESTEP > 0 > ITEM: NUMBER OF ATOMS > 420 > ITEM: BOX BOUNDS pp pp pp > -8.1913882339999997e+00 4.6483830779000002e+01 > -6.4119649000000001e+00 4.9306763662000002e+01 > -1.0036178788000001e+01 6.3180167243000000e+01 > ITEM: ATOMS id type xu yu zu > 1 1 5.07717 1.82999 25.4 > 2 1 5.78731 3.05999 25.4 > 5 1 7.20759 3.05999 25.4 > 7 1 10.0482 3.05999 25.4 > 8 1 12.1786 1.82999 25.4 > 15 1 11.4684 3.05999 25.4 > 17 1 13.5989 1.82999 25.4 > 18 1 14.309 3.05999 25.4 > 29 1 15.7293 3.05999 25.4 > 31 1 18.5698 3.05999 25.4 > 3 1 5.07717 4.28999 25.4 > 4 1 5.78731 5.51999 25.4 > 6 1 7.91773 4.28999 25.4 > 9 1 5.07717 6.74999 25.4 > 10 1 5.78731 7.97999 25.4 > 11 1 7.20759 5.51999 25.4 > 12 1 7.91773 6.74999 25.4 > 19 1 5.07717 9.20999 25.4 > 21 1 7.20759 7.97999 25.4 > 22 1 7.91773 9.20999 25.4 > 13 1 9.33801 4.28999 25.4 > 14 1 10.0482 5.51999 25.4 > 16 1 12.1786 4.28999 25.4 > 23 1 9.33801 6.74999 25.4 > 24 1 10.0482 7.97999 25.4 > 25 1 11.4684 5.51999 25.4 > 26 1 12.1786 6.74999 25.4 > 27 1 13.5989 4.28999 25.4 > 37 1 9.33801 9.20999 25.4 > 39 1 11.4684 7.97999 25.4 > 40 1 12.1786 9.20999 25.4 > 41 1 13.5989 6.74999 25.4 > 59 1 13.5989 9.20999 25.4 > 28 1 14.309 5.51999 25.4 > 30 1 16.4394 4.28999 25.4 > 42 1 14.309 7.97999 25.4 > 43 1 15.7293 5.51999 25.4 > 44 1 16.4394 6.74999 25.4 > 45 1 17.8597 4.28999 25.4 > 46 1 18.5698 5.51999 25.4 > 61 1 15.7293 7.97999 25.4 > 62 1 16.4394 9.20999 25.4 > 63 1 17.8597 6.74999 25.4 > 64 1 18.5698 7.97999 25.4 > 85 1 17.8597 9.20999 25.4 > 20 1 5.78731 10.44 25.4 > 33 1 5.07717 11.67 25.4 > 35 1 7.20759 10.44 25.4 > 36 1 7.91773 11.67 25.4 > 54 1 7.91773 14.13 25.4 > 53 1 7.20759 12.9 25.4 > 51 1 5.07717 14.13 25.4 > 34 1 5.78731 12.9 25.4 > 38 1 10.0482 10.44 25.4 > 55 1 9.33801 11.67 25.4 > 57 1 11.4684 10.44 25.4 > 58 1 12.1786 11.67 25.4 > 81 1 13.5989 11.67 25.4 > 107 1 13.5989 14.13 25.4 > 80 1 12.1786 14.13 25.4 > 79 1 11.4684 12.9 25.4 > 77 1 9.33801 14.13 25.4 > 56 1 10.0482 12.9 25.4 > 60 1 14.309 10.44 25.4 > 83 1 15.7293 10.44 25.4 > 84 1 16.4394 11.67 25.4 > 86 1 18.5698 10.44 25.4 > 111 1 17.8597 11.67 25.4 > 139 1 17.8597 14.13 25.4 > 112 1 18.5698 12.9 25.4 > 110 1 16.4394 14.13 25.4 > 109 1 15.7293 12.9 25.4 > 82 1 14.309 12.9 25.4 > 52 1 5.78731 15.36 25.4 > 73 1 5.07717 16.59 25.4 > 74 1 5.78731 17.82 25.4 > 75 1 7.20759 15.36 25.4 > 76 1 7.91773 16.59 25.4 > 99 1 5.07717 19.05 25.4 > 100 1 5.78731 20.28 25.4 > 101 1 7.20759 17.82 25.4 > 102 1 7.91773 19.05 25.4 > 129 1 7.20759 20.28 25.4 > 78 1 10.0482 15.36 25.4 > 103 1 9.33801 16.59 25.4 > 104 1 10.0482 17.82 25.4 > 105 1 11.4684 15.36 25.4 > 106 1 12.1786 16.59 25.4 > 131 1 9.33801 19.05 25.4 > 132 1 10.0482 20.28 25.4 > 133 1 11.4684 17.82 25.4 > 134 1 12.1786 19.05 25.4 > 135 1 13.5989 16.59 25.4 > 161 1 11.4684 20.28 25.4 > 163 1 13.5989 19.05 25.4 > 108 1 14.309 15.36 25.4 > 136 1 14.309 17.82 25.4 > 137 1 15.7293 15.36 25.4 > 138 1 16.4394 16.59 25.4 > 140 1 18.5698 15.36 25.4 > 164 1 14.309 20.28 25.4 > 165 1 15.7293 17.82 25.4 > 166 1 16.4394 19.05 25.4 > 167 1 17.8597 16.59 25.4 > 168 1 18.5698 17.82 25.4 > 193 1 15.7293 20.28 25.4 > 195 1 17.8597 19.05 25.4 > 196 1 18.5698 20.28 25.4 > 127 1 5.07717 21.51 25.4 > 128 1 5.78731 22.74 25.4 > 130 1 7.91773 21.51 25.4 > 155 1 5.07717 23.97 25.4 > 156 1 5.78731 25.2 25.4 > 157 1 7.20759 22.74 25.4 > 158 1 7.91773 23.97 25.4 > 183 1 5.07717 26.43 25.4 > 185 1 7.20759 25.2 25.4 > 186 1 7.91773 26.43 25.4 > 159 1 9.33801 21.51 25.4 > 160 1 10.0482 22.74 25.4 > 162 1 12.1786 21.51 25.4 > 187 1 9.33801 23.97 25.4 > 188 1 10.0482 25.2 25.4 > 189 1 11.4684 22.74 25.4 > 190 1 12.1786 23.97 25.4 > 191 1 13.5989 21.51 25.4 > 215 1 9.33801 26.43 25.4 > 217 1 11.4684 25.2 25.4 > 218 1 12.1786 26.43 25.4 > 219 1 13.5989 23.97 25.4 > 247 1 13.5989 26.43 25.4 > 192 1 14.309 22.74 25.4 > 194 1 16.4394 21.51 25.4 > 220 1 14.309 25.2 25.4 > 221 1 15.7293 22.74 25.4 > 222 1 16.4394 23.97 25.4 > 223 1 17.8597 21.51 25.4 > 224 1 18.5698 22.74 25.4 > 249 1 15.7293 25.2 25.4 > 250 1 16.4394 26.43 25.4 > 251 1 17.8597 23.97 25.4 > 252 1 18.5698 25.2 25.4 > 279 1 17.8597 26.43 25.4 > 239 1 5.07717 31.35 25.4 > 240 1 5.78731 32.58 25.4 > 242 1 7.91773 31.35 25.4 > 269 1 7.20759 32.58 25.4 > 241 1 7.20759 30.12 25.4 > 214 1 7.91773 28.89 25.4 > 213 1 7.20759 27.66 25.4 > 212 1 5.78731 30.12 25.4 > 211 1 5.07717 28.89 25.4 > 184 1 5.78731 27.66 25.4 > 271 1 9.33801 31.35 25.4 > 272 1 10.0482 32.58 25.4 > 274 1 12.1786 31.35 25.4 > 301 1 11.4684 32.58 25.4 > 303 1 13.5989 31.35 25.4 > 275 1 13.5989 28.89 25.4 > 273 1 11.4684 30.12 25.4 > 246 1 12.1786 28.89 25.4 > 245 1 11.4684 27.66 25.4 > 244 1 10.0482 30.12 25.4 > 243 1 9.33801 28.89 25.4 > 216 1 10.0482 27.66 25.4 > 304 1 14.309 32.58 25.4 > 306 1 16.4394 31.35 25.4 > 331 1 15.7293 32.58 25.4 > 333 1 17.8597 31.35 25.4 > 334 1 18.5698 32.58 25.4 > 308 1 18.5698 30.12 25.4 > 307 1 17.8597 28.89 25.4 > 305 1 15.7293 30.12 25.4 > 280 1 18.5698 27.66 25.4 > 278 1 16.4394 28.89 25.4 > 277 1 15.7293 27.66 25.4 > 276 1 14.309 30.12 25.4 > 248 1 14.309 27.66 25.4 > 267 1 5.07717 33.81 25.4 > 268 1 5.78731 35.04 25.4 > 270 1 7.91773 33.81 25.4 > 295 1 5.07717 36.27 25.4 > 296 1 5.78731 37.5 25.4 > 297 1 7.20759 35.04 25.4 > 298 1 7.91773 36.27 25.4 > 324 1 7.20759 37.5 25.4 > 299 1 9.33801 33.81 25.4 > 300 1 10.0482 35.04 25.4 > 302 1 12.1786 33.81 25.4 > 325 1 9.33801 36.27 25.4 > 326 1 10.0482 37.5 25.4 > 327 1 11.4684 35.04 25.4 > 328 1 12.1786 36.27 25.4 > 329 1 13.5989 33.81 25.4 > 349 1 11.4684 37.5 25.4 > 351 1 13.5989 36.27 25.4 > 330 1 14.309 35.04 25.4 > 332 1 16.4394 33.81 25.4 > 352 1 14.309 37.5 25.4 > 353 1 15.7293 35.04 25.4 > 354 1 16.4394 36.27 25.4 > 355 1 17.8597 33.81 25.4 > 356 1 18.5698 35.04 25.4 > 372 1 15.7293 37.5 25.4 > 373 1 17.8597 36.27 25.4 > 374 1 18.5698 37.5 25.4 > 323 1 5.07717 38.73 25.4 > 350 1 12.1786 38.73 25.4 > 371 1 13.5989 38.73 25.4 > 32 1 20.7003 1.82999 25.4 > 47 1 19.9901 3.05999 25.4 > 49 1 22.1205 1.82999 25.4 > 50 1 22.8307 3.05999 25.4 > 69 1 24.251 3.05999 25.4 > 71 1 27.0915 3.05999 25.4 > 72 1 29.2219 1.82999 25.4 > 95 1 28.5118 3.05999 25.4 > 97 1 30.6422 1.82999 25.4 > 98 1 31.3524 3.05999 25.4 > 125 1 32.7727 3.05999 25.4 > 48 1 20.7003 4.28999 25.4 > 65 1 19.9901 5.51999 25.4 > 66 1 20.7003 6.74999 25.4 > 67 1 22.1205 4.28999 25.4 > 68 1 22.8307 5.51999 25.4 > 70 1 24.9611 4.28999 25.4 > 87 1 19.9901 7.97999 25.4 > 88 1 20.7003 9.20999 25.4 > 89 1 22.1205 6.74999 25.4 > 90 1 22.8307 7.97999 25.4 > 91 1 24.251 5.51999 25.4 > 92 1 24.9611 6.74999 25.4 > 115 1 22.1205 9.20999 25.4 > 117 1 24.251 7.97999 25.4 > 118 1 24.9611 9.20999 25.4 > 93 1 26.3814 4.28999 25.4 > 94 1 27.0915 5.51999 25.4 > 96 1 29.2219 4.28999 25.4 > 119 1 26.3814 6.74999 25.4 > 120 1 27.0915 7.97999 25.4 > 121 1 28.5118 5.51999 25.4 > 122 1 29.2219 6.74999 25.4 > 147 1 26.3814 9.20999 25.4 > 149 1 28.5118 7.97999 25.4 > 150 1 29.2219 9.20999 25.4 > 123 1 30.6422 4.28999 25.4 > 124 1 31.3524 5.51999 25.4 > 126 1 33.4828 4.28999 25.4 > 151 1 30.6422 6.74999 25.4 > 152 1 31.3524 7.97999 25.4 > 153 1 32.7727 5.51999 25.4 > 154 1 33.4828 6.74999 25.4 > 179 1 30.6422 9.20999 25.4 > 181 1 32.7727 7.97999 25.4 > 182 1 33.4828 9.20999 25.4 > 113 1 19.9901 10.44 25.4 > 114 1 20.7003 11.67 25.4 > 116 1 22.8307 10.44 25.4 > 143 1 22.1205 11.67 25.4 > 145 1 24.251 10.44 25.4 > 146 1 24.9611 11.67 25.4 > 174 1 24.9611 14.13 25.4 > 173 1 24.251 12.9 25.4 > 171 1 22.1205 14.13 25.4 > 144 1 22.8307 12.9 25.4 > 142 1 20.7003 14.13 25.4 > 141 1 19.9901 12.9 25.4 > 148 1 27.0915 10.44 25.4 > 175 1 26.3814 11.67 25.4 > 177 1 28.5118 10.44 25.4 > 178 1 29.2219 11.67 25.4 > 206 1 29.2219 14.13 25.4 > 205 1 28.5118 12.9 25.4 > 203 1 26.3814 14.13 25.4 > 176 1 27.0915 12.9 25.4 > 180 1 31.3524 10.44 25.4 > 207 1 30.6422 11.67 25.4 > 209 1 32.7727 10.44 25.4 > 210 1 33.4828 11.67 25.4 > 238 1 33.4828 14.13 25.4 > 237 1 32.7727 12.9 25.4 > 235 1 30.6422 14.13 25.4 > 208 1 31.3524 12.9 25.4 > 169 1 19.9901 15.36 25.4 > 170 1 20.7003 16.59 25.4 > 172 1 22.8307 15.36 25.4 > 197 1 19.9901 17.82 25.4 > 198 1 20.7003 19.05 25.4 > 199 1 22.1205 16.59 25.4 > 200 1 22.8307 17.82 25.4 > 201 1 24.251 15.36 25.4 > 202 1 24.9611 16.59 25.4 > 225 1 19.9901 20.28 25.4 > 227 1 22.1205 19.05 25.4 > 228 1 22.8307 20.28 25.4 > 229 1 24.251 17.82 25.4 > 230 1 24.9611 19.05 25.4 > 257 1 24.251 20.28 25.4 > 204 1 27.0915 15.36 25.4 > 231 1 26.3814 16.59 25.4 > 232 1 27.0915 17.82 25.4 > 233 1 28.5118 15.36 25.4 > 234 1 29.2219 16.59 25.4 > 259 1 26.3814 19.05 25.4 > 260 1 27.0915 20.28 25.4 > 261 1 28.5118 17.82 25.4 > 262 1 29.2219 19.05 25.4 > 289 1 28.5118 20.28 25.4 > 236 1 31.3524 15.36 25.4 > 263 1 30.6422 16.59 25.4 > 264 1 31.3524 17.82 25.4 > 265 1 32.7727 15.36 25.4 > 266 1 33.4828 16.59 25.4 > 291 1 30.6422 19.05 25.4 > 292 1 31.3524 20.28 25.4 > 293 1 32.7727 17.82 25.4 > 294 1 33.4828 19.05 25.4 > 321 1 32.7727 20.28 25.4 > 226 1 20.7003 21.51 25.4 > 253 1 19.9901 22.74 25.4 > 254 1 20.7003 23.97 25.4 > 255 1 22.1205 21.51 25.4 > 256 1 22.8307 22.74 25.4 > 258 1 24.9611 21.51 25.4 > 281 1 19.9901 25.2 25.4 > 282 1 20.7003 26.43 25.4 > 283 1 22.1205 23.97 25.4 > 284 1 22.8307 25.2 25.4 > 285 1 24.251 22.74 25.4 > 286 1 24.9611 23.97 25.4 > 311 1 22.1205 26.43 25.4 > 313 1 24.251 25.2 25.4 > 314 1 24.9611 26.43 25.4 > 287 1 26.3814 21.51 25.4 > 288 1 27.0915 22.74 25.4 > 290 1 29.2219 21.51 25.4 > 315 1 26.3814 23.97 25.4 > 316 1 27.0915 25.2 25.4 > 317 1 28.5118 22.74 25.4 > 318 1 29.2219 23.97 25.4 > 341 1 26.3814 26.43 25.4 > 343 1 28.5118 25.2 25.4 > 344 1 29.2219 26.43 25.4 > 319 1 30.6422 21.51 25.4 > 320 1 31.3524 22.74 25.4 > 322 1 33.4828 21.51 25.4 > 345 1 30.6422 23.97 25.4 > 346 1 31.3524 25.2 25.4 > 347 1 32.7727 22.74 25.4 > 348 1 33.4828 23.97 25.4 > 367 1 30.6422 26.43 25.4 > 369 1 32.7727 25.2 25.4 > 370 1 33.4828 26.43 25.4 > 336 1 20.7003 31.35 25.4 > 357 1 19.9901 32.58 25.4 > 359 1 22.1205 31.35 25.4 > 360 1 22.8307 32.58 25.4 > 362 1 24.9611 31.35 25.4 > 379 1 24.251 32.58 25.4 > 361 1 24.251 30.12 25.4 > 340 1 24.9611 28.89 25.4 > 339 1 24.251 27.66 25.4 > 338 1 22.8307 30.12 25.4 > 337 1 22.1205 28.89 25.4 > 335 1 19.9901 30.12 25.4 > 312 1 22.8307 27.66 25.4 > 310 1 20.7003 28.89 25.4 > 309 1 19.9901 27.66 25.4 > 381 1 26.3814 31.35 25.4 > 382 1 27.0915 32.58 25.4 > 384 1 29.2219 31.35 25.4 > 397 1 28.5118 32.58 25.4 > 383 1 28.5118 30.12 25.4 > 366 1 29.2219 28.89 25.4 > 365 1 28.5118 27.66 25.4 > 364 1 27.0915 30.12 25.4 > 363 1 26.3814 28.89 25.4 > 342 1 27.0915 27.66 25.4 > 399 1 30.6422 31.35 25.4 > 400 1 31.3524 32.58 25.4 > 402 1 33.4828 31.35 25.4 > 411 1 32.7727 32.58 25.4 > 401 1 32.7727 30.12 25.4 > 388 1 33.4828 28.89 25.4 > 387 1 32.7727 27.66 25.4 > 386 1 31.3524 30.12 25.4 > 385 1 30.6422 28.89 25.4 > 368 1 31.3524 27.66 25.4 > 358 1 20.7003 33.81 25.4 > 375 1 19.9901 35.04 25.4 > 376 1 20.7003 36.27 25.4 > 377 1 22.1205 33.81 25.4 > 378 1 22.8307 35.04 25.4 > 380 1 24.9611 33.81 25.4 > 389 1 19.9901 37.5 25.4 > 391 1 22.1205 36.27 25.4 > 392 1 22.8307 37.5 25.4 > 393 1 24.251 35.04 25.4 > 394 1 24.9611 36.27 25.4 > 404 1 24.251 37.5 25.4 > 395 1 26.3814 33.81 25.4 > 396 1 27.0915 35.04 25.4 > 398 1 29.2219 33.81 25.4 > 405 1 26.3814 36.27 25.4 > 406 1 27.0915 37.5 25.4 > 407 1 28.5118 35.04 25.4 > 408 1 29.2219 36.27 25.4 > 413 1 28.5118 37.5 25.4 > 409 1 30.6422 33.81 25.4 > 410 1 31.3524 35.04 25.4 > 412 1 33.4828 33.81 25.4 > 415 1 30.6422 36.27 25.4 > 416 1 31.3524 37.5 25.4 > 417 1 32.7727 35.04 25.4 > 418 1 33.4828 36.27 25.4 > 420 1 32.7727 37.5 25.4 > 390 1 20.7003 38.73 25.4 > 403 1 22.1205 38.73 25.4 > 414 1 29.2219 38.73 25.4 > 419 1 30.6422 38.73 25.4 > > The track file cannot be uploaded normally, so I paste the text > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/c47adeea-46be-48b2-b606-e6016c2e3a18n%40googlegroups.com > <https://groups.google.com/d/msgid/votca/c47adeea-46be-48b2-b606-e6016c2e3a18n%40googlegroups.com?utm_medium=email&utm_source=footer> > . > -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e7kwruXtyrrwRFQo%2Bmsim_nFVm5J9ShJHMXJeiYp4rwLA%40mail.gmail.com.
