1 Start reading THETA_PDB
3 ====================MD calculation start====================
4 Momenta zeroed out, time 199.80
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7 Momenta zeroed out, time 799.80
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13 Velocities reset to random values, time 1999.80
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24 Velocities reset to random values, time 3999.80
25 Momenta zeroed out, time 3999.80
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35 Velocities reset to random values, time 5999.80
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46 Velocities reset to random values, time 7999.80
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56 Momenta zeroed out, time 9799.80
57 Velocities reset to random values, time 9999.80
58 Momenta zeroed out, time 9999.80
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68 Velocities reset to random values, time 11999.80
69 Momenta zeroed out, time 11999.80
70 Momenta zeroed out, time 12199.80
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74 Momenta zeroed out, time 12999.80
75 Momenta zeroed out, time 13199.80
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78 Momenta zeroed out, time 13799.80
79 Velocities reset to random values, time 13999.80
80 Momenta zeroed out, time 13999.80
81 Momenta zeroed out, time 14199.80
82 Momenta zeroed out, time 14399.80
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85 Momenta zeroed out, time 14999.80
86 Momenta zeroed out, time 15199.80
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90 Velocities reset to random values, time 15999.80
91 Momenta zeroed out, time 15999.80
92 Momenta zeroed out, time 16199.80
93 Momenta zeroed out, time 16399.80
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95 Momenta zeroed out, time 16799.80
96 Momenta zeroed out, time 16999.80
97 Momenta zeroed out, time 17199.80
98 Momenta zeroed out, time 17399.80
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100 Momenta zeroed out, time 17799.80
101 Velocities reset to random values, time 17999.80
102 Momenta zeroed out, time 17999.80
103 Momenta zeroed out, time 18199.80
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107 Momenta zeroed out, time 18999.80
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110 Momenta zeroed out, time 19599.80
111 Momenta zeroed out, time 19799.80
112 Velocities reset to random values, time 19999.80
113 Momenta zeroed out, time 19999.80
114 Momenta zeroed out, time 20199.80
115 Momenta zeroed out, time 20399.80
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120 Momenta zeroed out, time 21399.80
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122 Momenta zeroed out, time 21799.80
123 Velocities reset to random values, time 21999.80
124 Momenta zeroed out, time 21999.80
125 Momenta zeroed out, time 22199.80
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133 Momenta zeroed out, time 23799.80
134 Velocities reset to random values, time 23999.80
135 Momenta zeroed out, time 23999.80
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144 Momenta zeroed out, time 25799.80
145 Velocities reset to random values, time 25999.80
146 Momenta zeroed out, time 25999.80
147 Momenta zeroed out, time 26199.80
148 Momenta zeroed out, time 26399.80
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154 Momenta zeroed out, time 27599.80
155 Momenta zeroed out, time 27799.80
156 Velocities reset to random values, time 27999.80
157 Momenta zeroed out, time 27999.80
158 Momenta zeroed out, time 28199.80
159 Momenta zeroed out, time 28399.80
160 Momenta zeroed out, time 28599.80
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162 Momenta zeroed out, time 28999.80
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166 Momenta zeroed out, time 29799.80
167 Velocities reset to random values, time 29999.80
168 Momenta zeroed out, time 29999.80
169 Momenta zeroed out, time 30199.80
170 Momenta zeroed out, time 30399.80
171 Momenta zeroed out, time 30599.80
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175 Momenta zeroed out, time 31399.80
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177 Momenta zeroed out, time 31799.80
178 Velocities reset to random values, time 31999.80
179 Momenta zeroed out, time 31999.80
180 Momenta zeroed out, time 32199.80
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184 Momenta zeroed out, time 32999.80
185 Momenta zeroed out, time 33199.80
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188 Momenta zeroed out, time 33799.80
189 Velocities reset to random values, time 33999.80
190 Momenta zeroed out, time 33999.80
191 Momenta zeroed out, time 34199.80
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196 Momenta zeroed out, time 35199.80
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198 Momenta zeroed out, time 35599.80
199 Momenta zeroed out, time 35799.80
200 Velocities reset to random values, time 35999.80
201 Momenta zeroed out, time 35999.80
202 Momenta zeroed out, time 36199.80
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206 Momenta zeroed out, time 36999.80
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210 Momenta zeroed out, time 37799.80
211 Velocities reset to random values, time 37999.80
212 Momenta zeroed out, time 37999.80
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214 Momenta zeroed out, time 38399.80
215 Momenta zeroed out, time 38599.80
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217 Momenta zeroed out, time 38999.80
218 Momenta zeroed out, time 39199.80
219 Momenta zeroed out, time 39399.80
220 Momenta zeroed out, time 39599.80
221 Momenta zeroed out, time 39799.80
222 Velocities reset to random values, time 39999.80
223 Momenta zeroed out, time 39999.80
224 Momenta zeroed out, time 40199.80
225 Momenta zeroed out, time 40399.80
226 Momenta zeroed out, time 40599.80
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228 Momenta zeroed out, time 40999.80
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230 Momenta zeroed out, time 41399.80
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232 Momenta zeroed out, time 41799.80
233 Velocities reset to random values, time 41999.80
234 Momenta zeroed out, time 41999.80
235 Momenta zeroed out, time 42199.80
236 Momenta zeroed out, time 42399.80
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239 Momenta zeroed out, time 42999.80
240 Momenta zeroed out, time 43199.80
241 Momenta zeroed out, time 43399.80
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243 Momenta zeroed out, time 43799.80
244 Velocities reset to random values, time 43999.80
245 Momenta zeroed out, time 43999.80
246 Momenta zeroed out, time 44199.80
247 Momenta zeroed out, time 44399.80
248 Momenta zeroed out, time 44599.80
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250 Momenta zeroed out, time 44999.80
251 Momenta zeroed out, time 45199.80
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254 Momenta zeroed out, time 45799.80
255 Velocities reset to random values, time 45999.80
256 Momenta zeroed out, time 45999.80
257 Momenta zeroed out, time 46199.80
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260 Momenta zeroed out, time 46799.80
261 Momenta zeroed out, time 46999.80
262 Momenta zeroed out, time 47199.80
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264 Momenta zeroed out, time 47599.80
265 Momenta zeroed out, time 47799.80
266 Velocities reset to random values, time 47999.80
267 Momenta zeroed out, time 47999.80
268 Momenta zeroed out, time 48199.80
269 Momenta zeroed out, time 48399.80
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276 Momenta zeroed out, time 49799.80
277 Velocities reset to random values, time 49999.80
278 Momenta zeroed out, time 49999.80
279 Momenta zeroed out, time 50199.80
280 Momenta zeroed out, time 50399.80
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287 Momenta zeroed out, time 51799.80
288 Velocities reset to random values, time 51999.80
289 Momenta zeroed out, time 51999.80
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295 Momenta zeroed out, time 53199.80
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297 Momenta zeroed out, time 53599.80
298 Momenta zeroed out, time 53799.80
299 Velocities reset to random values, time 53999.80
300 Momenta zeroed out, time 53999.80
301 Momenta zeroed out, time 54199.80
302 Momenta zeroed out, time 54399.80
303 Momenta zeroed out, time 54599.80
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305 Momenta zeroed out, time 54999.80
306 Momenta zeroed out, time 55199.80
307 Momenta zeroed out, time 55399.80
308 Momenta zeroed out, time 55599.80
309 Momenta zeroed out, time 55799.80
310 Velocities reset to random values, time 55999.80
311 Momenta zeroed out, time 55999.80
312 Momenta zeroed out, time 56199.80
313 Momenta zeroed out, time 56399.80
314 Momenta zeroed out, time 56599.80
315 Momenta zeroed out, time 56799.80
316 Momenta zeroed out, time 56999.80
317 Momenta zeroed out, time 57199.80
318 Momenta zeroed out, time 57399.80
319 Momenta zeroed out, time 57599.80
320 Momenta zeroed out, time 57799.80
321 Velocities reset to random values, time 57999.80
322 Momenta zeroed out, time 57999.80
323 Momenta zeroed out, time 58199.80
324 Momenta zeroed out, time 58399.80
325 Momenta zeroed out, time 58599.80
326 Momenta zeroed out, time 58799.80
327 Momenta zeroed out, time 58999.80
328 Momenta zeroed out, time 59199.80
329 Momenta zeroed out, time 59399.80
330 Momenta zeroed out, time 59599.80
331 Momenta zeroed out, time 59799.80
332 Velocities reset to random values, time 59999.80
333 Momenta zeroed out, time 59999.80
334 Momenta zeroed out, time 60199.80
335 Momenta zeroed out, time 60399.80
336 Momenta zeroed out, time 60599.80
337 Momenta zeroed out, time 60799.80
338 Momenta zeroed out, time 60999.80
339 Momenta zeroed out, time 61199.80
340 Momenta zeroed out, time 61399.80
341 Momenta zeroed out, time 61599.80
342 Momenta zeroed out, time 61799.80
343 Velocities reset to random values, time 61999.80
344 Momenta zeroed out, time 61999.80
345 Momenta zeroed out, time 62199.80
346 Momenta zeroed out, time 62399.80
347 Momenta zeroed out, time 62599.80
348 Momenta zeroed out, time 62799.80
349 Momenta zeroed out, time 62999.80
350 Momenta zeroed out, time 63199.80
351 Momenta zeroed out, time 63399.80
352 Momenta zeroed out, time 63599.80
353 Momenta zeroed out, time 63799.80
354 Velocities reset to random values, time 63999.80
355 Momenta zeroed out, time 63999.80
356 Momenta zeroed out, time 64199.80
357 Momenta zeroed out, time 64399.80
358 Momenta zeroed out, time 64599.80
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360 Momenta zeroed out, time 64999.80
361 Momenta zeroed out, time 65199.80
362 Momenta zeroed out, time 65399.80
363 Momenta zeroed out, time 65599.80
364 Momenta zeroed out, time 65799.80
365 Velocities reset to random values, time 65999.80
366 Momenta zeroed out, time 65999.80
367 Momenta zeroed out, time 66199.80
368 Momenta zeroed out, time 66399.80
369 Momenta zeroed out, time 66599.80
370 Momenta zeroed out, time 66799.80
371 Momenta zeroed out, time 66999.80
372 Momenta zeroed out, time 67199.80
373 Momenta zeroed out, time 67399.80
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375 Momenta zeroed out, time 67799.80
376 Velocities reset to random values, time 67999.80
377 Momenta zeroed out, time 67999.80
378 Momenta zeroed out, time 68199.80
379 Momenta zeroed out, time 68399.80
380 Momenta zeroed out, time 68599.80
381 Momenta zeroed out, time 68799.80
382 Momenta zeroed out, time 68999.80
383 Momenta zeroed out, time 69199.80
384 Momenta zeroed out, time 69399.80
385 Momenta zeroed out, time 69599.80
386 Momenta zeroed out, time 69799.80
387 Velocities reset to random values, time 69999.80
388 Momenta zeroed out, time 69999.80
389 Momenta zeroed out, time 70199.80
390 Momenta zeroed out, time 70399.80
391 Momenta zeroed out, time 70599.80
392 Momenta zeroed out, time 70799.80
393 Momenta zeroed out, time 70999.80
394 Momenta zeroed out, time 71199.80
395 Momenta zeroed out, time 71399.80
396 Momenta zeroed out, time 71599.80
397 Momenta zeroed out, time 71799.80
398 Velocities reset to random values, time 71999.80
399 Momenta zeroed out, time 71999.80
400 Momenta zeroed out, time 72199.80
401 Momenta zeroed out, time 72399.80
402 Momenta zeroed out, time 72599.80
403 Momenta zeroed out, time 72799.80
404 Momenta zeroed out, time 72999.80
405 Momenta zeroed out, time 73199.80
406 Momenta zeroed out, time 73399.80
407 Momenta zeroed out, time 73599.80
408 Momenta zeroed out, time 73799.80
409 Velocities reset to random values, time 73999.80
410 Momenta zeroed out, time 73999.80
411 Momenta zeroed out, time 74199.80
412 Momenta zeroed out, time 74399.80
413 Momenta zeroed out, time 74599.80
414 Momenta zeroed out, time 74799.80
415 Momenta zeroed out, time 74999.80
416 Momenta zeroed out, time 75199.80
417 Momenta zeroed out, time 75399.80
418 Momenta zeroed out, time 75599.80
419 Momenta zeroed out, time 75799.80
420 Velocities reset to random values, time 75999.80
421 Momenta zeroed out, time 75999.80
422 Momenta zeroed out, time 76199.80
423 Momenta zeroed out, time 76399.80
424 Momenta zeroed out, time 76599.80
425 Momenta zeroed out, time 76799.80
426 Momenta zeroed out, time 76999.80
427 Momenta zeroed out, time 77199.80
428 Momenta zeroed out, time 77399.80
429 Momenta zeroed out, time 77599.80
430 Momenta zeroed out, time 77799.80
431 Velocities reset to random values, time 77999.80
432 Momenta zeroed out, time 77999.80
433 Momenta zeroed out, time 78199.80
434 Momenta zeroed out, time 78399.80
435 Momenta zeroed out, time 78599.80
436 Momenta zeroed out, time 78799.80
437 Momenta zeroed out, time 78999.80
438 Momenta zeroed out, time 79199.80
439 Momenta zeroed out, time 79399.80
440 Momenta zeroed out, time 79599.80
441 Momenta zeroed out, time 79799.80
442 Velocities reset to random values, time 79999.80
443 Momenta zeroed out, time 79999.80
444 Momenta zeroed out, time 80199.80
445 Momenta zeroed out, time 80399.80
446 Momenta zeroed out, time 80599.80
447 Momenta zeroed out, time 80799.80
448 Momenta zeroed out, time 80999.80
449 Momenta zeroed out, time 81199.80
450 Momenta zeroed out, time 81399.80
451 Momenta zeroed out, time 81599.80
452 Momenta zeroed out, time 81799.80
453 Velocities reset to random values, time 81999.80
454 Momenta zeroed out, time 81999.80
455 Momenta zeroed out, time 82199.80
456 Momenta zeroed out, time 82399.80
457 Momenta zeroed out, time 82599.80
458 Momenta zeroed out, time 82799.80
459 Momenta zeroed out, time 82999.80
460 Momenta zeroed out, time 83199.80
461 Momenta zeroed out, time 83399.80
462 Momenta zeroed out, time 83599.80
463 Momenta zeroed out, time 83799.80
464 Velocities reset to random values, time 83999.80
465 Momenta zeroed out, time 83999.80
466 Momenta zeroed out, time 84199.80
467 Momenta zeroed out, time 84399.80
468 Momenta zeroed out, time 84599.80
469 Momenta zeroed out, time 84799.80
470 Momenta zeroed out, time 84999.80
471 Momenta zeroed out, time 85199.80
472 Momenta zeroed out, time 85399.80
473 Momenta zeroed out, time 85599.80
474 Momenta zeroed out, time 85799.80
475 Velocities reset to random values, time 85999.80
476 Momenta zeroed out, time 85999.80
477 Momenta zeroed out, time 86199.80
478 Momenta zeroed out, time 86399.80
479 Momenta zeroed out, time 86599.80
480 Momenta zeroed out, time 86799.80
481 Momenta zeroed out, time 86999.80
482 Momenta zeroed out, time 87199.80
483 Momenta zeroed out, time 87399.80
484 Momenta zeroed out, time 87599.80
485 Momenta zeroed out, time 87799.80
486 Velocities reset to random values, time 87999.80
487 Momenta zeroed out, time 87999.80
488 Momenta zeroed out, time 88199.80
489 Momenta zeroed out, time 88399.80
490 Momenta zeroed out, time 88599.80
491 Momenta zeroed out, time 88799.80
492 Momenta zeroed out, time 88999.80
493 Momenta zeroed out, time 89199.80
494 Momenta zeroed out, time 89399.80
495 Momenta zeroed out, time 89599.80
496 Momenta zeroed out, time 89799.80
497 Velocities reset to random values, time 89999.80
498 Momenta zeroed out, time 89999.80
499 Momenta zeroed out, time 90199.80
500 Momenta zeroed out, time 90399.80
501 Momenta zeroed out, time 90599.80
502 Momenta zeroed out, time 90799.80
503 Momenta zeroed out, time 90999.80
504 Momenta zeroed out, time 91199.80
505 Momenta zeroed out, time 91399.80
506 Momenta zeroed out, time 91599.80
507 Momenta zeroed out, time 91799.80
508 Velocities reset to random values, time 91999.80
509 Momenta zeroed out, time 91999.80
510 Momenta zeroed out, time 92199.80
511 Momenta zeroed out, time 92399.80
512 Momenta zeroed out, time 92599.80
513 Momenta zeroed out, time 92799.80
514 Momenta zeroed out, time 92999.80
515 Momenta zeroed out, time 93199.80
516 Momenta zeroed out, time 93399.80
517 Momenta zeroed out, time 93599.80
518 Momenta zeroed out, time 93799.80
519 Velocities reset to random values, time 93999.80
520 Momenta zeroed out, time 93999.80
521 Momenta zeroed out, time 94199.80
522 Momenta zeroed out, time 94399.80
523 Momenta zeroed out, time 94599.80
524 Momenta zeroed out, time 94799.80
525 Momenta zeroed out, time 94999.80
526 Momenta zeroed out, time 95199.80
527 Momenta zeroed out, time 95399.80
528 Momenta zeroed out, time 95599.80
529 Momenta zeroed out, time 95799.80
530 Velocities reset to random values, time 95999.80
531 Momenta zeroed out, time 95999.80
532 Momenta zeroed out, time 96199.80
533 Momenta zeroed out, time 96399.80
534 Momenta zeroed out, time 96599.80
535 Momenta zeroed out, time 96799.80
536 Momenta zeroed out, time 96999.80
537 Momenta zeroed out, time 97199.80
538 Momenta zeroed out, time 97399.80
539 Momenta zeroed out, time 97599.80
540 Momenta zeroed out, time 97799.80
541 Velocities reset to random values, time 97999.80
542 Momenta zeroed out, time 97999.80
543 Momenta zeroed out, time 98199.80
544 Momenta zeroed out, time 98399.80
545 Momenta zeroed out, time 98599.80
546 Momenta zeroed out, time 98799.80
547 Momenta zeroed out, time 98999.80
548 Momenta zeroed out, time 99199.80
549 Momenta zeroed out, time 99399.80
550 Momenta zeroed out, time 99599.80
551 Momenta zeroed out, time 99799.80
552 Velocities reset to random values, time 99999.80
553 Momenta zeroed out, time 99999.80
554 Momenta zeroed out, time 100199.80
555 Momenta zeroed out, time 100399.80
556 Momenta zeroed out, time 100599.80
557 Momenta zeroed out, time 100799.80
558 Momenta zeroed out, time 100999.80
559 Momenta zeroed out, time 101199.80
560 Momenta zeroed out, time 101399.80
561 Momenta zeroed out, time 101599.80
562 Momenta zeroed out, time 101799.80
563 Velocities reset to random values, time 101999.80
564 Momenta zeroed out, time 101999.80
565 Momenta zeroed out, time 102199.80
566 Momenta zeroed out, time 102399.80
567 Momenta zeroed out, time 102599.80
568 Momenta zeroed out, time 102799.80
569 Momenta zeroed out, time 102999.80
570 Momenta zeroed out, time 103199.80
571 Momenta zeroed out, time 103399.80
572 Momenta zeroed out, time 103599.80
573 Momenta zeroed out, time 103799.80
574 Velocities reset to random values, time 103999.80
575 Momenta zeroed out, time 103999.80
576 Momenta zeroed out, time 104199.80
577 Momenta zeroed out, time 104399.80
578 Momenta zeroed out, time 104599.80
579 Momenta zeroed out, time 104799.80
580 Momenta zeroed out, time 104999.80
581 Momenta zeroed out, time 105199.80
582 Momenta zeroed out, time 105399.80
583 Momenta zeroed out, time 105599.80
584 Momenta zeroed out, time 105799.80
585 Velocities reset to random values, time 105999.80
586 Momenta zeroed out, time 105999.80
587 Momenta zeroed out, time 106199.80
588 Momenta zeroed out, time 106399.80
589 Momenta zeroed out, time 106599.80
590 Momenta zeroed out, time 106799.80
591 Momenta zeroed out, time 106999.80
592 Momenta zeroed out, time 107199.80
593 Momenta zeroed out, time 107399.80
594 Momenta zeroed out, time 107599.80
595 Momenta zeroed out, time 107799.80
596 Velocities reset to random values, time 107999.80
597 Momenta zeroed out, time 107999.80
598 Momenta zeroed out, time 108199.80
599 Momenta zeroed out, time 108399.80
600 Momenta zeroed out, time 108599.80
601 Momenta zeroed out, time 108799.80
602 Momenta zeroed out, time 108999.80
603 Momenta zeroed out, time 109199.80
604 Momenta zeroed out, time 109399.80
605 Momenta zeroed out, time 109599.80
606 Momenta zeroed out, time 109799.80
607 Velocities reset to random values, time 109999.80
608 Momenta zeroed out, time 109999.80
609 Momenta zeroed out, time 110199.80
610 Momenta zeroed out, time 110399.80
611 Momenta zeroed out, time 110599.80
612 Momenta zeroed out, time 110799.80
613 Momenta zeroed out, time 110999.80
614 Momenta zeroed out, time 111199.80
615 Momenta zeroed out, time 111399.80
616 Momenta zeroed out, time 111599.80
617 Momenta zeroed out, time 111799.80
618 Velocities reset to random values, time 111999.80
619 Momenta zeroed out, time 111999.80
620 Momenta zeroed out, time 112199.80
621 Momenta zeroed out, time 112399.80
622 Momenta zeroed out, time 112599.80
623 Momenta zeroed out, time 112799.80
624 Momenta zeroed out, time 112999.80
625 Momenta zeroed out, time 113199.80
626 Momenta zeroed out, time 113399.80
627 Momenta zeroed out, time 113599.80
628 Momenta zeroed out, time 113799.80
629 Velocities reset to random values, time 113999.80
630 Momenta zeroed out, time 113999.80
631 Momenta zeroed out, time 114199.80
632 Momenta zeroed out, time 114399.80
633 Momenta zeroed out, time 114599.80
634 Momenta zeroed out, time 114799.80
635 Momenta zeroed out, time 114999.80
636 Momenta zeroed out, time 115199.80
637 Momenta zeroed out, time 115399.80
638 Momenta zeroed out, time 115599.80
639 Momenta zeroed out, time 115799.80
640 Velocities reset to random values, time 115999.80
641 Momenta zeroed out, time 115999.80
642 Momenta zeroed out, time 116199.80
643 Momenta zeroed out, time 116399.80
644 Momenta zeroed out, time 116599.80
645 Momenta zeroed out, time 116799.80
646 Momenta zeroed out, time 116999.80
647 Momenta zeroed out, time 117199.80
648 Momenta zeroed out, time 117399.80
649 Momenta zeroed out, time 117599.80
650 Momenta zeroed out, time 117799.80
651 Velocities reset to random values, time 117999.80
652 Momenta zeroed out, time 117999.80
653 Momenta zeroed out, time 118199.80
654 Momenta zeroed out, time 118399.80
655 Momenta zeroed out, time 118599.80
656 Momenta zeroed out, time 118799.80
657 Momenta zeroed out, time 118999.80
658 Momenta zeroed out, time 119199.80
659 Momenta zeroed out, time 119399.80
660 Momenta zeroed out, time 119599.80
661 Momenta zeroed out, time 119799.80
662 Velocities reset to random values, time 119999.80
663 Momenta zeroed out, time 119999.80
664 Momenta zeroed out, time 120199.80
665 Momenta zeroed out, time 120399.80
666 Momenta zeroed out, time 120599.80
667 Momenta zeroed out, time 120799.80
668 Momenta zeroed out, time 120999.80
669 Momenta zeroed out, time 121199.80
670 Momenta zeroed out, time 121399.80
671 Momenta zeroed out, time 121599.80
672 Momenta zeroed out, time 121799.80
673 Velocities reset to random values, time 121999.80
674 Momenta zeroed out, time 121999.80
675 Momenta zeroed out, time 122199.80
676 Momenta zeroed out, time 122399.80
677 Momenta zeroed out, time 122599.80
678 Momenta zeroed out, time 122799.80
679 Momenta zeroed out, time 122999.80
680 Momenta zeroed out, time 123199.80
681 Momenta zeroed out, time 123399.80
682 Momenta zeroed out, time 123599.80
683 Momenta zeroed out, time 123799.80
684 Velocities reset to random values, time 123999.80
685 Momenta zeroed out, time 123999.80
686 Momenta zeroed out, time 124199.80
687 Momenta zeroed out, time 124399.80
688 Momenta zeroed out, time 124599.80
689 Momenta zeroed out, time 124799.80
690 Momenta zeroed out, time 124999.80
691 Momenta zeroed out, time 125199.80
692 Momenta zeroed out, time 125399.80
693 Momenta zeroed out, time 125599.80
694 Momenta zeroed out, time 125799.80
695 Velocities reset to random values, time 125999.80
696 Momenta zeroed out, time 125999.80
697 Momenta zeroed out, time 126199.80
698 Momenta zeroed out, time 126399.80
699 Momenta zeroed out, time 126599.80
700 Momenta zeroed out, time 126799.80
701 Momenta zeroed out, time 126999.80
702 Momenta zeroed out, time 127199.80
703 Momenta zeroed out, time 127399.80
704 Momenta zeroed out, time 127599.80
705 Momenta zeroed out, time 127799.80
706 Velocities reset to random values, time 127999.80
707 Momenta zeroed out, time 127999.80
708 Momenta zeroed out, time 128199.80
709 Momenta zeroed out, time 128399.80
710 Momenta zeroed out, time 128599.80
711 Momenta zeroed out, time 128799.80
712 Momenta zeroed out, time 128999.80
713 Momenta zeroed out, time 129199.80
714 Momenta zeroed out, time 129399.80
715 Momenta zeroed out, time 129599.80
716 Momenta zeroed out, time 129799.80
717 Velocities reset to random values, time 129999.80
718 Momenta zeroed out, time 129999.80
719 Momenta zeroed out, time 130199.80
720 Momenta zeroed out, time 130399.80
721 Momenta zeroed out, time 130599.80
722 Momenta zeroed out, time 130799.80
723 Momenta zeroed out, time 130999.80
724 Momenta zeroed out, time 131199.80
725 Momenta zeroed out, time 131399.80
726 Momenta zeroed out, time 131599.80
727 Momenta zeroed out, time 131799.80
728 Velocities reset to random values, time 131999.80
729 Momenta zeroed out, time 131999.80
730 Momenta zeroed out, time 132199.80
731 Momenta zeroed out, time 132399.80
732 Momenta zeroed out, time 132599.80
733 Momenta zeroed out, time 132799.80
734 Momenta zeroed out, time 132999.80
735 Momenta zeroed out, time 133199.80
736 Momenta zeroed out, time 133399.80
737 Momenta zeroed out, time 133599.80
738 Momenta zeroed out, time 133799.80
739 Velocities reset to random values, time 133999.80
740 Momenta zeroed out, time 133999.80
741 Momenta zeroed out, time 134199.80
742 Momenta zeroed out, time 134399.80
743 Momenta zeroed out, time 134599.80
744 Momenta zeroed out, time 134799.80
745 Momenta zeroed out, time 134999.80
746 Momenta zeroed out, time 135199.80
747 Momenta zeroed out, time 135399.80
748 Momenta zeroed out, time 135599.80
749 Momenta zeroed out, time 135799.80
750 Velocities reset to random values, time 135999.80
751 Momenta zeroed out, time 135999.80
752 Momenta zeroed out, time 136199.80
753 Momenta zeroed out, time 136399.80
754 Momenta zeroed out, time 136599.80
755 Momenta zeroed out, time 136799.80
756 Momenta zeroed out, time 136999.80
757 Momenta zeroed out, time 137199.80
758 Momenta zeroed out, time 137399.80
759 Momenta zeroed out, time 137599.80
760 Momenta zeroed out, time 137799.80
761 Velocities reset to random values, time 137999.80
762 Momenta zeroed out, time 137999.80
763 Momenta zeroed out, time 138199.80
764 Momenta zeroed out, time 138399.80
765 Momenta zeroed out, time 138599.80
766 Momenta zeroed out, time 138799.80
767 Momenta zeroed out, time 138999.80
768 Momenta zeroed out, time 139199.80
769 Momenta zeroed out, time 139399.80
770 Momenta zeroed out, time 139599.80
771 Momenta zeroed out, time 139799.80
772 Velocities reset to random values, time 139999.80
773 Momenta zeroed out, time 139999.80
774 Momenta zeroed out, time 140199.80
775 Momenta zeroed out, time 140399.80
776 Momenta zeroed out, time 140599.80
777 Momenta zeroed out, time 140799.80
778 Momenta zeroed out, time 140999.80
779 Momenta zeroed out, time 141199.80
780 Momenta zeroed out, time 141399.80
781 Momenta zeroed out, time 141599.80
782 Momenta zeroed out, time 141799.80
783 Velocities reset to random values, time 141999.80
784 Momenta zeroed out, time 141999.80
785 Momenta zeroed out, time 142199.80
786 Momenta zeroed out, time 142399.80
787 Momenta zeroed out, time 142599.80
788 Momenta zeroed out, time 142799.80
789 Momenta zeroed out, time 142999.80
790 Momenta zeroed out, time 143199.80
791 Momenta zeroed out, time 143399.80
792 Momenta zeroed out, time 143599.80
793 Momenta zeroed out, time 143799.80
794 Velocities reset to random values, time 143999.80
795 Momenta zeroed out, time 143999.80
796 Momenta zeroed out, time 144199.80
797 Momenta zeroed out, time 144399.80
798 Momenta zeroed out, time 144599.80
799 Momenta zeroed out, time 144799.80
800 Momenta zeroed out, time 144999.80
801 Momenta zeroed out, time 145199.80
802 Momenta zeroed out, time 145399.80
803 Momenta zeroed out, time 145599.80
804 Momenta zeroed out, time 145799.80
805 Velocities reset to random values, time 145999.80
806 Momenta zeroed out, time 145999.80
807 Momenta zeroed out, time 146199.80
808 Momenta zeroed out, time 146399.80
809 Momenta zeroed out, time 146599.80
810 Momenta zeroed out, time 146799.80
811 Momenta zeroed out, time 146999.80
812 Momenta zeroed out, time 147199.80
813 Momenta zeroed out, time 147399.80
814 Momenta zeroed out, time 147599.80
815 Momenta zeroed out, time 147799.80
816 Velocities reset to random values, time 147999.80
817 Momenta zeroed out, time 147999.80
818 Momenta zeroed out, time 148199.80
819 Momenta zeroed out, time 148399.80
820 Momenta zeroed out, time 148599.80
821 Momenta zeroed out, time 148799.80
822 Momenta zeroed out, time 148999.80
823 Momenta zeroed out, time 149199.80
824 Momenta zeroed out, time 149399.80
825 Momenta zeroed out, time 149599.80
826 Momenta zeroed out, time 149799.80
827 Velocities reset to random values, time 149999.80
828 Momenta zeroed out, time 149999.80
829 Momenta zeroed out, time 150199.80
830 Momenta zeroed out, time 150399.80
831 Momenta zeroed out, time 150599.80
832 Momenta zeroed out, time 150799.80
833 Momenta zeroed out, time 150999.80
834 Momenta zeroed out, time 151199.80
835 Momenta zeroed out, time 151399.80
836 Momenta zeroed out, time 151599.80
837 Momenta zeroed out, time 151799.80
838 Velocities reset to random values, time 151999.80
839 Momenta zeroed out, time 151999.80
840 Momenta zeroed out, time 152199.80
841 Momenta zeroed out, time 152399.80
842 Momenta zeroed out, time 152599.80
843 Momenta zeroed out, time 152799.80
844 Momenta zeroed out, time 152999.80
845 Momenta zeroed out, time 153199.80
846 Momenta zeroed out, time 153399.80
847 Momenta zeroed out, time 153599.80
848 Momenta zeroed out, time 153799.80
849 Velocities reset to random values, time 153999.80
850 Momenta zeroed out, time 153999.80
851 Momenta zeroed out, time 154199.80
852 Momenta zeroed out, time 154399.80
853 Momenta zeroed out, time 154599.80
854 Momenta zeroed out, time 154799.80
855 Momenta zeroed out, time 154999.80
856 Momenta zeroed out, time 155199.80
857 Momenta zeroed out, time 155399.80
858 Momenta zeroed out, time 155599.80
859 Momenta zeroed out, time 155799.80
860 Velocities reset to random values, time 155999.80
861 Momenta zeroed out, time 155999.80
862 Momenta zeroed out, time 156199.80
863 Momenta zeroed out, time 156399.80
864 Momenta zeroed out, time 156599.80
865 Momenta zeroed out, time 156799.80
866 Momenta zeroed out, time 156999.80
867 Momenta zeroed out, time 157199.80
868 Momenta zeroed out, time 157399.80
869 Momenta zeroed out, time 157599.80
870 Momenta zeroed out, time 157799.80
871 Velocities reset to random values, time 157999.80
872 Momenta zeroed out, time 157999.80
873 Momenta zeroed out, time 158199.80
874 Momenta zeroed out, time 158399.80
875 Momenta zeroed out, time 158599.80
876 Momenta zeroed out, time 158799.80
877 Momenta zeroed out, time 158999.80
878 Momenta zeroed out, time 159199.80
879 Momenta zeroed out, time 159399.80
880 Momenta zeroed out, time 159599.80
881 Momenta zeroed out, time 159799.80
882 Velocities reset to random values, time 159999.80
883 Momenta zeroed out, time 159999.80
884 Momenta zeroed out, time 160199.80
885 Momenta zeroed out, time 160399.80
886 Momenta zeroed out, time 160599.80
887 Momenta zeroed out, time 160799.80
888 Momenta zeroed out, time 160999.80
889 Momenta zeroed out, time 161199.80
890 Momenta zeroed out, time 161399.80
891 Momenta zeroed out, time 161599.80
892 Momenta zeroed out, time 161799.80
893 Velocities reset to random values, time 161999.80
894 Momenta zeroed out, time 161999.80
895 Momenta zeroed out, time 162199.80
896 Momenta zeroed out, time 162399.80
897 Momenta zeroed out, time 162599.80
898 Momenta zeroed out, time 162799.80
899 Momenta zeroed out, time 162999.80
900 Momenta zeroed out, time 163199.80
901 Momenta zeroed out, time 163399.80
902 Momenta zeroed out, time 163599.80
903 Momenta zeroed out, time 163799.80
904 Velocities reset to random values, time 163999.80
905 Momenta zeroed out, time 163999.80
906 Momenta zeroed out, time 164199.80
907 Momenta zeroed out, time 164399.80
908 Momenta zeroed out, time 164599.80
909 Momenta zeroed out, time 164799.80
910 Momenta zeroed out, time 164999.80
911 Momenta zeroed out, time 165199.80
912 Momenta zeroed out, time 165399.80
913 Momenta zeroed out, time 165599.80
914 Momenta zeroed out, time 165799.80
915 Velocities reset to random values, time 165999.80
916 Momenta zeroed out, time 165999.80
917 Momenta zeroed out, time 166199.80
918 Momenta zeroed out, time 166399.80
919 Momenta zeroed out, time 166599.80
920 Momenta zeroed out, time 166799.80
921 Momenta zeroed out, time 166999.80
922 Momenta zeroed out, time 167199.80
923 Momenta zeroed out, time 167399.80
924 Momenta zeroed out, time 167599.80
925 Momenta zeroed out, time 167799.80
926 Velocities reset to random values, time 167999.80
927 Momenta zeroed out, time 167999.80
928 Momenta zeroed out, time 168199.80
929 Momenta zeroed out, time 168399.80
930 Momenta zeroed out, time 168599.80
931 Momenta zeroed out, time 168799.80
932 Momenta zeroed out, time 168999.80
933 Momenta zeroed out, time 169199.80
934 Momenta zeroed out, time 169399.80
935 Momenta zeroed out, time 169599.80
936 Momenta zeroed out, time 169799.80
937 Velocities reset to random values, time 169999.80
938 Momenta zeroed out, time 169999.80
939 Momenta zeroed out, time 170199.80
940 Momenta zeroed out, time 170399.80
941 Momenta zeroed out, time 170599.80
942 Momenta zeroed out, time 170799.80
943 Momenta zeroed out, time 170999.80
944 Momenta zeroed out, time 171199.80
945 Momenta zeroed out, time 171399.80
946 Momenta zeroed out, time 171599.80
947 Momenta zeroed out, time 171799.80
948 Velocities reset to random values, time 171999.80
949 Momenta zeroed out, time 171999.80
950 Momenta zeroed out, time 172199.80
951 Momenta zeroed out, time 172399.80
952 Momenta zeroed out, time 172599.80
953 Momenta zeroed out, time 172799.80
954 Momenta zeroed out, time 172999.80
955 Momenta zeroed out, time 173199.80
956 Momenta zeroed out, time 173399.80
957 Momenta zeroed out, time 173599.80
958 Momenta zeroed out, time 173799.80
959 Velocities reset to random values, time 173999.80
960 Momenta zeroed out, time 173999.80
961 Momenta zeroed out, time 174199.80
962 Momenta zeroed out, time 174399.80
963 Momenta zeroed out, time 174599.80
964 Momenta zeroed out, time 174799.80
965 Momenta zeroed out, time 174999.80
966 Momenta zeroed out, time 175199.80
967 Momenta zeroed out, time 175399.80
968 Momenta zeroed out, time 175599.80
969 Momenta zeroed out, time 175799.80
970 Velocities reset to random values, time 175999.80
971 Momenta zeroed out, time 175999.80
972 Momenta zeroed out, time 176199.80
973 Momenta zeroed out, time 176399.80
974 Momenta zeroed out, time 176599.80
975 Momenta zeroed out, time 176799.80
976 Momenta zeroed out, time 176999.80
977 Momenta zeroed out, time 177199.80
978 Momenta zeroed out, time 177399.80
979 Momenta zeroed out, time 177599.80
980 Momenta zeroed out, time 177799.80
981 Velocities reset to random values, time 177999.80
982 Momenta zeroed out, time 177999.80
983 Momenta zeroed out, time 178199.80
984 Momenta zeroed out, time 178399.80
985 Momenta zeroed out, time 178599.80
986 Momenta zeroed out, time 178799.80
987 Momenta zeroed out, time 178999.80
988 Momenta zeroed out, time 179199.80
989 Momenta zeroed out, time 179399.80
990 Momenta zeroed out, time 179599.80
991 Momenta zeroed out, time 179799.80
992 Velocities reset to random values, time 179999.80
993 Momenta zeroed out, time 179999.80
994 Momenta zeroed out, time 180199.80
995 Momenta zeroed out, time 180399.80
996 Momenta zeroed out, time 180599.80
997 Momenta zeroed out, time 180799.80
998 Momenta zeroed out, time 180999.80
999 Momenta zeroed out, time 181199.80
1000 Momenta zeroed out, time 181399.80
1001 Momenta zeroed out, time 181599.80
1002 Momenta zeroed out, time 181799.80
1003 Velocities reset to random values, time 181999.80
1004 Momenta zeroed out, time 181999.80
1005 Momenta zeroed out, time 182199.80
1006 Momenta zeroed out, time 182399.80
1007 Momenta zeroed out, time 182599.80
1008 Momenta zeroed out, time 182799.80
1009 Momenta zeroed out, time 182999.80
1010 Momenta zeroed out, time 183199.80
1011 Momenta zeroed out, time 183399.80
1012 Momenta zeroed out, time 183599.80
1013 Momenta zeroed out, time 183799.80
1014 Velocities reset to random values, time 183999.80
1015 Momenta zeroed out, time 183999.80
1016 Momenta zeroed out, time 184199.80
1017 Momenta zeroed out, time 184399.80
1018 Momenta zeroed out, time 184599.80
1019 Momenta zeroed out, time 184799.80
1020 Momenta zeroed out, time 184999.80
1021 Momenta zeroed out, time 185199.80
1022 Momenta zeroed out, time 185399.80
1023 Momenta zeroed out, time 185599.80
1024 Momenta zeroed out, time 185799.80
1025 Velocities reset to random values, time 185999.80
1026 Momenta zeroed out, time 185999.80
1027 Momenta zeroed out, time 186199.80
1028 Momenta zeroed out, time 186399.80
1029 Momenta zeroed out, time 186599.80
1030 Momenta zeroed out, time 186799.80
1031 Momenta zeroed out, time 186999.80
1032 Momenta zeroed out, time 187199.80
1033 Momenta zeroed out, time 187399.80
1034 Momenta zeroed out, time 187599.80
1035 Momenta zeroed out, time 187799.80
1036 Velocities reset to random values, time 187999.80
1037 Momenta zeroed out, time 187999.80
1038 Momenta zeroed out, time 188199.80
1039 Momenta zeroed out, time 188399.80
1040 Momenta zeroed out, time 188599.80
1041 Momenta zeroed out, time 188799.80
1042 Momenta zeroed out, time 188999.80
1043 Momenta zeroed out, time 189199.80
1044 Momenta zeroed out, time 189399.80
1045 Momenta zeroed out, time 189599.80
1046 Momenta zeroed out, time 189799.80
1047 Velocities reset to random values, time 189999.80
1048 Momenta zeroed out, time 189999.80
1049 Momenta zeroed out, time 190199.80
1050 Momenta zeroed out, time 190399.80
1051 Momenta zeroed out, time 190599.80
1052 Momenta zeroed out, time 190799.80
1053 Momenta zeroed out, time 190999.80
1054 Momenta zeroed out, time 191199.80
1055 Momenta zeroed out, time 191399.80
1056 Momenta zeroed out, time 191599.80
1057 Momenta zeroed out, time 191799.80
1058 Velocities reset to random values, time 191999.80
1059 Momenta zeroed out, time 191999.80
1060 Momenta zeroed out, time 192199.80
1061 Momenta zeroed out, time 192399.80
1062 Momenta zeroed out, time 192599.80
1063 Momenta zeroed out, time 192799.80
1064 Momenta zeroed out, time 192999.80
1065 Momenta zeroed out, time 193199.80
1066 Momenta zeroed out, time 193399.80
1067 Momenta zeroed out, time 193599.80
1068 Momenta zeroed out, time 193799.80
1069 Velocities reset to random values, time 193999.80
1070 Momenta zeroed out, time 193999.80
1071 Momenta zeroed out, time 194199.80
1072 Momenta zeroed out, time 194399.80
1073 Momenta zeroed out, time 194599.80
1074 Momenta zeroed out, time 194799.80
1075 Momenta zeroed out, time 194999.80
1076 Momenta zeroed out, time 195199.80
1077 Momenta zeroed out, time 195399.80
1078 Momenta zeroed out, time 195599.80
1079 Momenta zeroed out, time 195799.80
1080 Velocities reset to random values, time 195999.80
1081 Momenta zeroed out, time 195999.80
1082 Momenta zeroed out, time 196199.80
1083 Momenta zeroed out, time 196399.80
1084 Momenta zeroed out, time 196599.80
1085 Momenta zeroed out, time 196799.80
1086 Momenta zeroed out, time 196999.80
1087 Momenta zeroed out, time 197199.80
1088 Momenta zeroed out, time 197399.80
1089 Momenta zeroed out, time 197599.80
1090 Momenta zeroed out, time 197799.80
1091 Velocities reset to random values, time 197999.80
1092 Momenta zeroed out, time 197999.80
1093 Momenta zeroed out, time 198199.80
1094 Momenta zeroed out, time 198399.80
1095 Momenta zeroed out, time 198599.80
1096 Momenta zeroed out, time 198799.80
1097 Momenta zeroed out, time 198999.80
1098 Momenta zeroed out, time 199199.80
1099 Momenta zeroed out, time 199399.80
1100 Momenta zeroed out, time 199599.80
1101 Momenta zeroed out, time 199799.80
1102 Velocities reset to random values, time 199999.80
1103 Momenta zeroed out, time 199999.80
1106 =================================== Timing ===================================
1108 MD calculations setup: 7.81250E-03
1109 Energy & gradient evaluation: 3.82449E+02
1110 Stochastic MD setup: 0.00000E+00
1111 Stochastic MD step setup: 0.00000E+00
1112 MD steps: 4.16242E+02
1115 ============================ End of MD calculation ===========================
1117 MD steps: 4.11590E+02
1120 ============================ End of MD calculation ===========================
1122 MD steps: 4.09656E+02
1125 ============Velocities reset to random values, time 199999.80
1126 Momenta zeroed out, time 199999.80
1129 =================================== Timing ===================================
1131 MD calculations setup: 3.90625E-03
1132 Energy & gradient evaluation: 3.76492E+02
1133 Stochastic MD setup: 0.00000E+00
1134 Stochastic MD step setup: 0.00000E+00
1135 MD steps: 4.10008E+02
1138 ============================ End of MD calculation ===========================