I have solved the above problem, thank you  again! 

在2021年4月20日星期二 UTC+8 上午9:30:00<Christoph Junghans> 写道:

> 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 
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> .
> >>
> >> --
> >> Christoph Junghans
> >> Web: http://www.compphys.de
> >
> > --
> > Join us on Slack: https://join.slack.com/t/votca/signup
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> > You received this message because you are subscribed to the Google 
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> .
>
>
>
> -- 
> Christoph Junghans
> Web: http://www.compphys.de
>

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