What command are you running exactly? And can you zip up all the inputs and attach?
Also from looking at this block: ITEM: BOX BOUNDS pp pp pp -8.1913882339999997e+00 4.6483830779000002e+01 -6.4119649000000001e+00 4.9306763662000002e+01 -1.0036178788000001e+01 6.3180167243000000e+01 aren't there supposed to be 3 numbers? Christoph On Mon, Apr 19, 2021 at 7:07 PM mengyy zhou <[email protected]> wrote: > > > 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. >> >> -- >> 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/8dbb6cf7-eab2-4ffc-ab36-d87d453e5f5cn%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- 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