Sorry there is no inverse.log file generated. 在2021年4月20日星期二 UTC+8 上午5:42:42<Christoph Junghans> 写道：
> 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: 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