1 Start reading THETA_PDB
3 ====================MD calculation start====================
4 Momenta zeroed out, time 99.90
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13 Velocities reset to random values, time 999.90
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24 Velocities reset to random values, time 1999.90
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35 Velocities reset to random values, time 2999.90
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46 Velocities reset to random values, time 3999.90
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57 Velocities reset to random values, time 4999.90
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68 Velocities reset to random values, time 5999.90
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79 Velocities reset to random values, time 6999.90
80 Momenta zeroed out, time 6999.90
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90 Velocities reset to random values, time 7999.90
91 Momenta zeroed out, time 7999.90
92 Momenta zeroed out, time 8099.90
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100 Momenta zeroed out, time 8899.90
101 Velocities reset to random values, time 8999.90
102 Momenta zeroed out, time 8999.90
103 Momenta zeroed out, time 9099.90
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111 Momenta zeroed out, time 9899.90
112 Velocities reset to random values, time 9999.90
113 Momenta zeroed out, time 9999.90
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123 Velocities reset to random values, time 10999.90
124 Momenta zeroed out, time 10999.90
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134 Velocities reset to random values, time 11999.90
135 Momenta zeroed out, time 11999.90
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145 Velocities reset to random values, time 12999.90
146 Momenta zeroed out, time 12999.90
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156 Velocities reset to random values, time 13999.90
157 Momenta zeroed out, time 13999.90
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167 Velocities reset to random values, time 14999.90
168 Momenta zeroed out, time 14999.90
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170 Momenta zeroed out, time 15199.90
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178 Velocities reset to random values, time 15999.90
179 Momenta zeroed out, time 15999.90
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189 Velocities reset to random values, time 16999.90
190 Momenta zeroed out, time 16999.90
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192 Momenta zeroed out, time 17199.90
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200 Velocities reset to random values, time 17999.90
201 Momenta zeroed out, time 17999.90
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211 Velocities reset to random values, time 18999.90
212 Momenta zeroed out, time 18999.90
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222 Velocities reset to random values, time 19999.90
223 Momenta zeroed out, time 19999.90
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233 Velocities reset to random values, time 20999.90
234 Momenta zeroed out, time 20999.90
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244 Velocities reset to random values, time 21999.90
245 Momenta zeroed out, time 21999.90
246 Momenta zeroed out, time 22099.90
247 Momenta zeroed out, time 22199.90
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255 Velocities reset to random values, time 22999.90
256 Momenta zeroed out, time 22999.90
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266 Velocities reset to random values, time 23999.90
267 Momenta zeroed out, time 23999.90
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270 Momenta zeroed out, time 24299.90
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277 Velocities reset to random values, time 24999.90
278 Momenta zeroed out, time 24999.90
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281 Momenta zeroed out, time 25299.90
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288 Velocities reset to random values, time 25999.90
289 Momenta zeroed out, time 25999.90
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299 Velocities reset to random values, time 26999.90
300 Momenta zeroed out, time 26999.90
301 Momenta zeroed out, time 27099.90
302 Momenta zeroed out, time 27199.90
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310 Velocities reset to random values, time 27999.90
311 Momenta zeroed out, time 27999.90
312 Momenta zeroed out, time 28099.90
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314 Momenta zeroed out, time 28299.90
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321 Velocities reset to random values, time 28999.90
322 Momenta zeroed out, time 28999.90
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325 Momenta zeroed out, time 29299.90
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331 Momenta zeroed out, time 29899.90
332 Velocities reset to random values, time 29999.90
333 Momenta zeroed out, time 29999.90
334 Momenta zeroed out, time 30099.90
335 Momenta zeroed out, time 30199.90
336 Momenta zeroed out, time 30299.90
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343 Velocities reset to random values, time 30999.90
344 Momenta zeroed out, time 30999.90
345 Momenta zeroed out, time 31099.90
346 Momenta zeroed out, time 31199.90
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350 Momenta zeroed out, time 31599.90
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354 Velocities reset to random values, time 31999.90
355 Momenta zeroed out, time 31999.90
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357 Momenta zeroed out, time 32199.90
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365 Velocities reset to random values, time 32999.90
366 Momenta zeroed out, time 32999.90
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376 Velocities reset to random values, time 33999.90
377 Momenta zeroed out, time 33999.90
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386 Momenta zeroed out, time 34899.90
387 Velocities reset to random values, time 34999.90
388 Momenta zeroed out, time 34999.90
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390 Momenta zeroed out, time 35199.90
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398 Velocities reset to random values, time 35999.90
399 Momenta zeroed out, time 35999.90
400 Momenta zeroed out, time 36099.90
401 Momenta zeroed out, time 36199.90
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408 Momenta zeroed out, time 36899.90
409 Velocities reset to random values, time 36999.90
410 Momenta zeroed out, time 36999.90
411 Momenta zeroed out, time 37099.90
412 Momenta zeroed out, time 37199.90
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419 Momenta zeroed out, time 37899.90
420 Velocities reset to random values, time 37999.90
421 Momenta zeroed out, time 37999.90
422 Momenta zeroed out, time 38099.90
423 Momenta zeroed out, time 38199.90
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427 Momenta zeroed out, time 38599.90
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430 Momenta zeroed out, time 38899.90
431 Velocities reset to random values, time 38999.90
432 Momenta zeroed out, time 38999.90
433 Momenta zeroed out, time 39099.90
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442 Velocities reset to random values, time 39999.90
443 Momenta zeroed out, time 39999.90
444 Momenta zeroed out, time 40099.90
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446 Momenta zeroed out, time 40299.90
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451 Momenta zeroed out, time 40799.90
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453 Velocities reset to random values, time 40999.90
454 Momenta zeroed out, time 40999.90
455 Momenta zeroed out, time 41099.90
456 Momenta zeroed out, time 41199.90
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463 Momenta zeroed out, time 41899.90
464 Velocities reset to random values, time 41999.90
465 Momenta zeroed out, time 41999.90
466 Momenta zeroed out, time 42099.90
467 Momenta zeroed out, time 42199.90
468 Momenta zeroed out, time 42299.90
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471 Momenta zeroed out, time 42599.90
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473 Momenta zeroed out, time 42799.90
474 Momenta zeroed out, time 42899.90
475 Velocities reset to random values, time 42999.90
476 Momenta zeroed out, time 42999.90
477 Momenta zeroed out, time 43099.90
478 Momenta zeroed out, time 43199.90
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484 Momenta zeroed out, time 43799.90
485 Momenta zeroed out, time 43899.90
486 Velocities reset to random values, time 43999.90
487 Momenta zeroed out, time 43999.90
488 Momenta zeroed out, time 44099.90
489 Momenta zeroed out, time 44199.90
490 Momenta zeroed out, time 44299.90
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492 Momenta zeroed out, time 44499.90
493 Momenta zeroed out, time 44599.90
494 Momenta zeroed out, time 44699.90
495 Momenta zeroed out, time 44799.90
496 Momenta zeroed out, time 44899.90
497 Velocities reset to random values, time 44999.90
498 Momenta zeroed out, time 44999.90
499 Momenta zeroed out, time 45099.90
500 Momenta zeroed out, time 45199.90
501 Momenta zeroed out, time 45299.90
502 Momenta zeroed out, time 45399.90
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505 Momenta zeroed out, time 45699.90
506 Momenta zeroed out, time 45799.90
507 Momenta zeroed out, time 45899.90
508 Velocities reset to random values, time 45999.90
509 Momenta zeroed out, time 45999.90
510 Momenta zeroed out, time 46099.90
511 Momenta zeroed out, time 46199.90
512 Momenta zeroed out, time 46299.90
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515 Momenta zeroed out, time 46599.90
516 Momenta zeroed out, time 46699.90
517 Momenta zeroed out, time 46799.90
518 Momenta zeroed out, time 46899.90
519 Velocities reset to random values, time 46999.90
520 Momenta zeroed out, time 46999.90
521 Momenta zeroed out, time 47099.90
522 Momenta zeroed out, time 47199.90
523 Momenta zeroed out, time 47299.90
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526 Momenta zeroed out, time 47599.90
527 Momenta zeroed out, time 47699.90
528 Momenta zeroed out, time 47799.90
529 Momenta zeroed out, time 47899.90
530 Velocities reset to random values, time 47999.90
531 Momenta zeroed out, time 47999.90
532 Momenta zeroed out, time 48099.90
533 Momenta zeroed out, time 48199.90
534 Momenta zeroed out, time 48299.90
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538 Momenta zeroed out, time 48699.90
539 Momenta zeroed out, time 48799.90
540 Momenta zeroed out, time 48899.90
541 Velocities reset to random values, time 48999.90
542 Momenta zeroed out, time 48999.90
543 Momenta zeroed out, time 49099.90
544 Momenta zeroed out, time 49199.90
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550 Momenta zeroed out, time 49799.90
551 Momenta zeroed out, time 49899.90
552 Velocities reset to random values, time 49999.90
553 Momenta zeroed out, time 49999.90
554 Momenta zeroed out, time 50099.90
555 Momenta zeroed out, time 50199.90
556 Momenta zeroed out, time 50299.90
557 Momenta zeroed out, time 50399.90
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559 Momenta zeroed out, time 50599.90
560 Momenta zeroed out, time 50699.90
561 Momenta zeroed out, time 50799.90
562 Momenta zeroed out, time 50899.90
563 Velocities reset to random values, time 50999.90
564 Momenta zeroed out, time 50999.90
565 Momenta zeroed out, time 51099.90
566 Momenta zeroed out, time 51199.90
567 Momenta zeroed out, time 51299.90
568 Momenta zeroed out, time 51399.90
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570 Momenta zeroed out, time 51599.90
571 Momenta zeroed out, time 51699.90
572 Momenta zeroed out, time 51799.90
573 Momenta zeroed out, time 51899.90
574 Velocities reset to random values, time 51999.90
575 Momenta zeroed out, time 51999.90
576 Momenta zeroed out, time 52099.90
577 Momenta zeroed out, time 52199.90
578 Momenta zeroed out, time 52299.90
579 Momenta zeroed out, time 52399.90
580 Momenta zeroed out, time 52499.90
581 Momenta zeroed out, time 52599.90
582 Momenta zeroed out, time 52699.90
583 Momenta zeroed out, time 52799.90
584 Momenta zeroed out, time 52899.90
585 Velocities reset to random values, time 52999.90
586 Momenta zeroed out, time 52999.90
587 Momenta zeroed out, time 53099.90
588 Momenta zeroed out, time 53199.90
589 Momenta zeroed out, time 53299.90
590 Momenta zeroed out, time 53399.90
591 Momenta zeroed out, time 53499.90
592 Momenta zeroed out, time 53599.90
593 Momenta zeroed out, time 53699.90
594 Momenta zeroed out, time 53799.90
595 Momenta zeroed out, time 53899.90
596 Velocities reset to random values, time 53999.90
597 Momenta zeroed out, time 53999.90
598 Momenta zeroed out, time 54099.90
599 Momenta zeroed out, time 54199.90
600 Momenta zeroed out, time 54299.90
601 Momenta zeroed out, time 54399.90
602 Momenta zeroed out, time 54499.90
603 Momenta zeroed out, time 54599.90
604 Momenta zeroed out, time 54699.90
605 Momenta zeroed out, time 54799.90
606 Momenta zeroed out, time 54899.90
607 Velocities reset to random values, time 54999.90
608 Momenta zeroed out, time 54999.90
609 Momenta zeroed out, time 55099.90
610 Momenta zeroed out, time 55199.90
611 Momenta zeroed out, time 55299.90
612 Momenta zeroed out, time 55399.90
613 Momenta zeroed out, time 55499.90
614 Momenta zeroed out, time 55599.90
615 Momenta zeroed out, time 55699.90
616 Momenta zeroed out, time 55799.90
617 Momenta zeroed out, time 55899.90
618 Velocities reset to random values, time 55999.90
619 Momenta zeroed out, time 55999.90
620 Momenta zeroed out, time 56099.90
621 Momenta zeroed out, time 56199.90
622 Momenta zeroed out, time 56299.90
623 Momenta zeroed out, time 56399.90
624 Momenta zeroed out, time 56499.90
625 Momenta zeroed out, time 56599.90
626 Momenta zeroed out, time 56699.90
627 Momenta zeroed out, time 56799.90
628 Momenta zeroed out, time 56899.90
629 Velocities reset to random values, time 56999.90
630 Momenta zeroed out, time 56999.90
631 Momenta zeroed out, time 57099.90
632 Momenta zeroed out, time 57199.90
633 Momenta zeroed out, time 57299.90
634 Momenta zeroed out, time 57399.90
635 Momenta zeroed out, time 57499.90
636 Momenta zeroed out, time 57599.90
637 Momenta zeroed out, time 57699.90
638 Momenta zeroed out, time 57799.90
639 Momenta zeroed out, time 57899.90
640 Velocities reset to random values, time 57999.90
641 Momenta zeroed out, time 57999.90
642 Momenta zeroed out, time 58099.90
643 Momenta zeroed out, time 58199.90
644 Momenta zeroed out, time 58299.90
645 Momenta zeroed out, time 58399.90
646 Momenta zeroed out, time 58499.90
647 Momenta zeroed out, time 58599.90
648 Momenta zeroed out, time 58699.90
649 Momenta zeroed out, time 58799.90
650 Momenta zeroed out, time 58899.90
651 Velocities reset to random values, time 58999.90
652 Momenta zeroed out, time 58999.90
653 Momenta zeroed out, time 59099.90
654 Momenta zeroed out, time 59199.90
655 Momenta zeroed out, time 59299.90
656 Momenta zeroed out, time 59399.90
657 Momenta zeroed out, time 59499.90
658 Momenta zeroed out, time 59599.90
659 Momenta zeroed out, time 59699.90
660 Momenta zeroed out, time 59799.90
661 Momenta zeroed out, time 59899.90
662 Velocities reset to random values, time 59999.90
663 Momenta zeroed out, time 59999.90
664 Momenta zeroed out, time 60099.90
665 Momenta zeroed out, time 60199.90
666 Momenta zeroed out, time 60299.90
667 Momenta zeroed out, time 60399.90
668 Momenta zeroed out, time 60499.90
669 Momenta zeroed out, time 60599.90
670 Momenta zeroed out, time 60699.90
671 Momenta zeroed out, time 60799.90
672 Momenta zeroed out, time 60899.90
673 Velocities reset to random values, time 60999.90
674 Momenta zeroed out, time 60999.90
675 Momenta zeroed out, time 61099.90
676 Momenta zeroed out, time 61199.90
677 Momenta zeroed out, time 61299.90
678 Momenta zeroed out, time 61399.90
679 Momenta zeroed out, time 61499.90
680 Momenta zeroed out, time 61599.90
681 Momenta zeroed out, time 61699.90
682 Momenta zeroed out, time 61799.90
683 Momenta zeroed out, time 61899.90
684 Velocities reset to random values, time 61999.90
685 Momenta zeroed out, time 61999.90
686 Momenta zeroed out, time 62099.90
687 Momenta zeroed out, time 62199.90
688 Momenta zeroed out, time 62299.90
689 Momenta zeroed out, time 62399.90
690 Momenta zeroed out, time 62499.90
691 Momenta zeroed out, time 62599.90
692 Momenta zeroed out, time 62699.90
693 Momenta zeroed out, time 62799.90
694 Momenta zeroed out, time 62899.90
695 Velocities reset to random values, time 62999.90
696 Momenta zeroed out, time 62999.90
697 Momenta zeroed out, time 63099.90
698 Momenta zeroed out, time 63199.90
699 Momenta zeroed out, time 63299.80
700 Momenta zeroed out, time 63399.80
701 Momenta zeroed out, time 63499.80
702 Momenta zeroed out, time 63599.80
703 Momenta zeroed out, time 63699.80
704 Momenta zeroed out, time 63799.80
705 Momenta zeroed out, time 63899.80
706 Velocities reset to random values, time 63999.80
707 Momenta zeroed out, time 63999.80
708 Momenta zeroed out, time 64099.80
709 Momenta zeroed out, time 64199.80
710 Momenta zeroed out, time 64299.80
711 Momenta zeroed out, time 64399.80
712 Momenta zeroed out, time 64499.80
713 Momenta zeroed out, time 64599.80
714 Momenta zeroed out, time 64699.80
715 Momenta zeroed out, time 64799.80
716 Momenta zeroed out, time 64899.80
717 Velocities reset to random values, time 64999.80
718 Momenta zeroed out, time 64999.80
719 Momenta zeroed out, time 65099.80
720 Momenta zeroed out, time 65199.80
721 Momenta zeroed out, time 65299.80
722 Momenta zeroed out, time 65399.80
723 Momenta zeroed out, time 65499.80
724 Momenta zeroed out, time 65599.80
725 Momenta zeroed out, time 65699.80
726 Momenta zeroed out, time 65799.80
727 Momenta zeroed out, time 65899.80
728 Velocities reset to random values, time 65999.80
729 Momenta zeroed out, time 65999.80
730 Momenta zeroed out, time 66099.80
731 Momenta zeroed out, time 66199.80
732 Momenta zeroed out, time 66299.80
733 Momenta zeroed out, time 66399.80
734 Momenta zeroed out, time 66499.80
735 Momenta zeroed out, time 66599.80
736 Momenta zeroed out, time 66699.80
737 Momenta zeroed out, time 66799.80
738 Momenta zeroed out, time 66899.80
739 Velocities reset to random values, time 66999.80
740 Momenta zeroed out, time 66999.80
741 Momenta zeroed out, time 67099.80
742 Momenta zeroed out, time 67199.80
743 Momenta zeroed out, time 67299.80
744 Momenta zeroed out, time 67399.80
745 Momenta zeroed out, time 67499.80
746 Momenta zeroed out, time 67599.80
747 Momenta zeroed out, time 67699.80
748 Momenta zeroed out, time 67799.80
749 Momenta zeroed out, time 67899.80
750 Velocities reset to random values, time 67999.80
751 Momenta zeroed out, time 67999.80
752 Momenta zeroed out, time 68099.80
753 Momenta zeroed out, time 68199.80
754 Momenta zeroed out, time 68299.80
755 Momenta zeroed out, time 68399.80
756 Momenta zeroed out, time 68499.80
757 Momenta zeroed out, time 68599.80
758 Momenta zeroed out, time 68699.80
759 Momenta zeroed out, time 68799.80
760 Momenta zeroed out, time 68899.80
761 Velocities reset to random values, time 68999.80
762 Momenta zeroed out, time 68999.80
763 Momenta zeroed out, time 69099.80
764 Momenta zeroed out, time 69199.80
765 Momenta zeroed out, time 69299.80
766 Momenta zeroed out, time 69399.80
767 Momenta zeroed out, time 69499.80
768 Momenta zeroed out, time 69599.80
769 Momenta zeroed out, time 69699.80
770 Momenta zeroed out, time 69799.80
771 Momenta zeroed out, time 69899.80
772 Velocities reset to random values, time 69999.80
773 Momenta zeroed out, time 69999.80
774 Momenta zeroed out, time 70099.80
775 Momenta zeroed out, time 70199.80
776 Momenta zeroed out, time 70299.80
777 Momenta zeroed out, time 70399.80
778 Momenta zeroed out, time 70499.80
779 Momenta zeroed out, time 70599.80
780 Momenta zeroed out, time 70699.80
781 Momenta zeroed out, time 70799.80
782 Momenta zeroed out, time 70899.80
783 Velocities reset to random values, time 70999.80
784 Momenta zeroed out, time 70999.80
785 Momenta zeroed out, time 71099.80
786 Momenta zeroed out, time 71199.80
787 Momenta zeroed out, time 71299.80
788 Momenta zeroed out, time 71399.80
789 Momenta zeroed out, time 71499.80
790 Momenta zeroed out, time 71599.80
791 Momenta zeroed out, time 71699.80
792 Momenta zeroed out, time 71799.80
793 Momenta zeroed out, time 71899.80
794 Velocities reset to random values, time 71999.80
795 Momenta zeroed out, time 71999.80
796 Momenta zeroed out, time 72099.80
797 Momenta zeroed out, time 72199.80
798 Momenta zeroed out, time 72299.80
799 Momenta zeroed out, time 72399.80
800 Momenta zeroed out, time 72499.80
801 Momenta zeroed out, time 72599.80
802 Momenta zeroed out, time 72699.80
803 Momenta zeroed out, time 72799.80
804 Momenta zeroed out, time 72899.80
805 Velocities reset to random values, time 72999.80
806 Momenta zeroed out, time 72999.80
807 Momenta zeroed out, time 73099.80
808 Momenta zeroed out, time 73199.80
809 Momenta zeroed out, time 73299.80
810 Momenta zeroed out, time 73399.80
811 Momenta zeroed out, time 73499.80
812 Momenta zeroed out, time 73599.80
813 Momenta zeroed out, time 73699.80
814 Momenta zeroed out, time 73799.80
815 Momenta zeroed out, time 73899.80
816 Velocities reset to random values, time 73999.80
817 Momenta zeroed out, time 73999.80
818 Momenta zeroed out, time 74099.80
819 Momenta zeroed out, time 74199.80
820 Momenta zeroed out, time 74299.80
821 Momenta zeroed out, time 74399.80
822 Momenta zeroed out, time 74499.80
823 Momenta zeroed out, time 74599.80
824 Momenta zeroed out, time 74699.80
825 Momenta zeroed out, time 74799.80
826 Momenta zeroed out, time 74899.80
827 Velocities reset to random values, time 74999.80
828 Momenta zeroed out, time 74999.80
829 Momenta zeroed out, time 75099.80
830 Momenta zeroed out, time 75199.80
831 Momenta zeroed out, time 75299.80
832 Momenta zeroed out, time 75399.80
833 Momenta zeroed out, time 75499.80
834 Momenta zeroed out, time 75599.80
835 Momenta zeroed out, time 75699.80
836 Momenta zeroed out, time 75799.80
837 Momenta zeroed out, time 75899.80
838 Velocities reset to random values, time 75999.80
839 Momenta zeroed out, time 75999.80
840 Momenta zeroed out, time 76099.80
841 Momenta zeroed out, time 76199.80
842 Momenta zeroed out, time 76299.80
843 Momenta zeroed out, time 76399.80
844 Momenta zeroed out, time 76499.80
845 Momenta zeroed out, time 76599.80
846 Momenta zeroed out, time 76699.80
847 Momenta zeroed out, time 76799.80
848 Momenta zeroed out, time 76899.80
849 Velocities reset to random values, time 76999.80
850 Momenta zeroed out, time 76999.80
851 Momenta zeroed out, time 77099.80
852 Momenta zeroed out, time 77199.80
853 Momenta zeroed out, time 77299.80
854 Momenta zeroed out, time 77399.80
855 Momenta zeroed out, time 77499.80
856 Momenta zeroed out, time 77599.80
857 Momenta zeroed out, time 77699.80
858 Momenta zeroed out, time 77799.80
859 Momenta zeroed out, time 77899.80
860 Velocities reset to random values, time 77999.80
861 Momenta zeroed out, time 77999.80
862 Momenta zeroed out, time 78099.80
863 Momenta zeroed out, time 78199.80
864 Momenta zeroed out, time 78299.80
865 Momenta zeroed out, time 78399.80
866 Momenta zeroed out, time 78499.80
867 Momenta zeroed out, time 78599.80
868 Momenta zeroed out, time 78699.80
869 Momenta zeroed out, time 78799.80
870 Momenta zeroed out, time 78899.80
871 Velocities reset to random values, time 78999.80
872 Momenta zeroed out, time 78999.80
873 Momenta zeroed out, time 79099.80
874 Momenta zeroed out, time 79199.80
875 Momenta zeroed out, time 79299.80
876 Momenta zeroed out, time 79399.80
877 Momenta zeroed out, time 79499.80
878 Momenta zeroed out, time 79599.80
879 Momenta zeroed out, time 79699.80
880 Momenta zeroed out, time 79799.80
881 Momenta zeroed out, time 79899.80
882 Velocities reset to random values, time 79999.80
883 Momenta zeroed out, time 79999.80
884 Momenta zeroed out, time 80099.80
885 Momenta zeroed out, time 80199.80
886 Momenta zeroed out, time 80299.80
887 Momenta zeroed out, time 80399.80
888 Momenta zeroed out, time 80499.80
889 Momenta zeroed out, time 80599.80
890 Momenta zeroed out, time 80699.80
891 Momenta zeroed out, time 80799.80
892 Momenta zeroed out, time 80899.80
893 Velocities reset to random values, time 80999.80
894 Momenta zeroed out, time 80999.80
895 Momenta zeroed out, time 81099.80
896 Momenta zeroed out, time 81199.80
897 Momenta zeroed out, time 81299.80
898 Momenta zeroed out, time 81399.80
899 Momenta zeroed out, time 81499.80
900 Momenta zeroed out, time 81599.80
901 Momenta zeroed out, time 81699.80
902 Momenta zeroed out, time 81799.80
903 Momenta zeroed out, time 81899.80
904 Velocities reset to random values, time 81999.80
905 Momenta zeroed out, time 81999.80
906 Momenta zeroed out, time 82099.80
907 Momenta zeroed out, time 82199.80
908 Momenta zeroed out, time 82299.80
909 Momenta zeroed out, time 82399.80
910 Momenta zeroed out, time 82499.80
911 Momenta zeroed out, time 82599.80
912 Momenta zeroed out, time 82699.80
913 Momenta zeroed out, time 82799.80
914 Momenta zeroed out, time 82899.80
915 Velocities reset to random values, time 82999.80
916 Momenta zeroed out, time 82999.80
917 Momenta zeroed out, time 83099.80
918 Momenta zeroed out, time 83199.80
919 Momenta zeroed out, time 83299.80
920 Momenta zeroed out, time 83399.80
921 Momenta zeroed out, time 83499.80
922 Momenta zeroed out, time 83599.80
923 Momenta zeroed out, time 83699.80
924 Momenta zeroed out, time 83799.80
925 Momenta zeroed out, time 83899.80
926 Velocities reset to random values, time 83999.80
927 Momenta zeroed out, time 83999.80
928 Momenta zeroed out, time 84099.80
929 Momenta zeroed out, time 84199.80
930 Momenta zeroed out, time 84299.80
931 Momenta zeroed out, time 84399.80
932 Momenta zeroed out, time 84499.80
933 Momenta zeroed out, time 84599.80
934 Momenta zeroed out, time 84699.80
935 Momenta zeroed out, time 84799.80
936 Momenta zeroed out, time 84899.80
937 Velocities reset to random values, time 84999.80
938 Momenta zeroed out, time 84999.80
939 Momenta zeroed out, time 85099.80
940 Momenta zeroed out, time 85199.80
941 Momenta zeroed out, time 85299.80
942 Momenta zeroed out, time 85399.80
943 Momenta zeroed out, time 85499.80
944 Momenta zeroed out, time 85599.80
945 Momenta zeroed out, time 85699.80
946 Momenta zeroed out, time 85799.80
947 Momenta zeroed out, time 85899.80
948 Velocities reset to random values, time 85999.80
949 Momenta zeroed out, time 85999.80
950 Momenta zeroed out, time 86099.80
951 Momenta zeroed out, time 86199.80
952 Momenta zeroed out, time 86299.80
953 Momenta zeroed out, time 86399.80
954 Momenta zeroed out, time 86499.80
955 Momenta zeroed out, time 86599.80
956 Momenta zeroed out, time 86699.80
957 Momenta zeroed out, time 86799.80
958 Momenta zeroed out, time 86899.80
959 Velocities reset to random values, time 86999.80
960 Momenta zeroed out, time 86999.80
961 Momenta zeroed out, time 87099.80
962 Momenta zeroed out, time 87199.80
963 Momenta zeroed out, time 87299.80
964 Momenta zeroed out, time 87399.80
965 Momenta zeroed out, time 87499.80
966 Momenta zeroed out, time 87599.80
967 Momenta zeroed out, time 87699.80
968 Momenta zeroed out, time 87799.80
969 Momenta zeroed out, time 87899.80
970 Velocities reset to random values, time 87999.80
971 Momenta zeroed out, time 87999.80
972 Momenta zeroed out, time 88099.80
973 Momenta zeroed out, time 88199.80
974 Momenta zeroed out, time 88299.80
975 Momenta zeroed out, time 88399.80
976 Momenta zeroed out, time 88499.80
977 Momenta zeroed out, time 88599.80
978 Momenta zeroed out, time 88699.80
979 Momenta zeroed out, time 88799.80
980 Momenta zeroed out, time 88899.80
981 Velocities reset to random values, time 88999.80
982 Momenta zeroed out, time 88999.80
983 Momenta zeroed out, time 89099.80
984 Momenta zeroed out, time 89199.80
985 Momenta zeroed out, time 89299.80
986 Momenta zeroed out, time 89399.80
987 Momenta zeroed out, time 89499.80
988 Momenta zeroed out, time 89599.80
989 Momenta zeroed out, time 89699.80
990 Momenta zeroed out, time 89799.80
991 Momenta zeroed out, time 89899.80
992 Velocities reset to random values, time 89999.80
993 Momenta zeroed out, time 89999.80
994 Momenta zeroed out, time 90099.80
995 Momenta zeroed out, time 90199.80
996 Momenta zeroed out, time 90299.80
997 Momenta zeroed out, time 90399.80
998 Momenta zeroed out, time 90499.80
999 Momenta zeroed out, time 90599.80
1000 Momenta zeroed out, time 90699.80
1001 Momenta zeroed out, time 90799.80
1002 Momenta zeroed out, time 90899.80
1003 Velocities reset to random values, time 90999.80
1004 Momenta zeroed out, time 90999.80
1005 Momenta zeroed out, time 91099.80
1006 Momenta zeroed out, time 91199.80
1007 Momenta zeroed out, time 91299.80
1008 Momenta zeroed out, time 91399.80
1009 Momenta zeroed out, time 91499.80
1010 Momenta zeroed out, time 91599.80
1011 Momenta zeroed out, time 91699.80
1012 Momenta zeroed out, time 91799.80
1013 Momenta zeroed out, time 91899.80
1014 Velocities reset to random values, time 91999.80
1015 Momenta zeroed out, time 91999.80
1016 Momenta zeroed out, time 92099.80
1017 Momenta zeroed out, time 92199.80
1018 Momenta zeroed out, time 92299.80
1019 Momenta zeroed out, time 92399.80
1020 Momenta zeroed out, time 92499.80
1021 Momenta zeroed out, time 92599.80
1022 Momenta zeroed out, time 92699.80
1023 Momenta zeroed out, time 92799.80
1024 Momenta zeroed out, time 92899.80
1025 Velocities reset to random values, time 92999.80
1026 Momenta zeroed out, time 92999.80
1027 Momenta zeroed out, time 93099.80
1028 Momenta zeroed out, time 93199.80
1029 Momenta zeroed out, time 93299.80
1030 Momenta zeroed out, time 93399.80
1031 Momenta zeroed out, time 93499.80
1032 Momenta zeroed out, time 93599.80
1033 Momenta zeroed out, time 93699.80
1034 Momenta zeroed out, time 93799.80
1035 Momenta zeroed out, time 93899.80
1036 Velocities reset to random values, time 93999.80
1037 Momenta zeroed out, time 93999.80
1038 Momenta zeroed out, time 94099.80
1039 Momenta zeroed out, time 94199.80
1040 Momenta zeroed out, time 94299.80
1041 Momenta zeroed out, time 94399.80
1042 Momenta zeroed out, time 94499.80
1043 Momenta zeroed out, time 94599.80
1044 Momenta zeroed out, time 94699.80
1045 Momenta zeroed out, time 94799.80
1046 Momenta zeroed out, time 94899.80
1047 Velocities reset to random values, time 94999.80
1048 Momenta zeroed out, time 94999.80
1049 Momenta zeroed out, time 95099.80
1050 Momenta zeroed out, time 95199.80
1051 Momenta zeroed out, time 95299.80
1052 Momenta zeroed out, time 95399.80
1053 Momenta zeroed out, time 95499.80
1054 Momenta zeroed out, time 95599.80
1055 Momenta zeroed out, time 95699.80
1056 Momenta zeroed out, time 95799.80
1057 Momenta zeroed out, time 95899.80
1058 Velocities reset to random values, time 95999.80
1059 Momenta zeroed out, time 95999.80
1060 Momenta zeroed out, time 96099.80
1061 Momenta zeroed out, time 96199.80
1062 Momenta zeroed out, time 96299.80
1063 Momenta zeroed out, time 96399.80
1064 Momenta zeroed out, time 96499.80
1065 Momenta zeroed out, time 96599.80
1066 Momenta zeroed out, time 96699.80
1067 Momenta zeroed out, time 96799.80
1068 Momenta zeroed out, time 96899.80
1069 Velocities reset to random values, time 96999.80
1070 Momenta zeroed out, time 96999.80
1071 Momenta zeroed out, time 97099.80
1072 Momenta zeroed out, time 97199.80
1073 Momenta zeroed out, time 97299.80
1074 Momenta zeroed out, time 97399.80
1075 Momenta zeroed out, time 97499.80
1076 Momenta zeroed out, time 97599.80
1077 Momenta zeroed out, time 97699.80
1078 Momenta zeroed out, time 97799.80
1079 Momenta zeroed out, time 97899.80
1080 Velocities reset to random values, time 97999.80
1081 Momenta zeroed out, time 97999.80
1082 Momenta zeroed out, time 98099.80
1083 Momenta zeroed out, time 98199.80
1084 Momenta zeroed out, time 98299.80
1085 Momenta zeroed out, time 98399.80
1086 Momenta zeroed out, time 98499.80
1087 Momenta zeroed out, time 98599.80
1088 Momenta zeroed out, time 98699.80
1089 Momenta zeroed out, time 98799.80
1090 Momenta zeroed out, time 98899.80
1091 Velocities reset to random values, time 98999.80
1092 Momenta zeroed out, time 98999.80
1093 Momenta zeroed out, time 99099.80
1094 Momenta zeroed out, time 99199.80
1095 Momenta zeroed out, time 99299.80
1096 Momenta zeroed out, time 99399.80
1097 Momenta zeroed out, time 99499.80
1098 Momenta zeroed out, time 99599.80
1099 Momenta zeroed out, time 99699.80
1100 Momenta zeroed out, time 99799.80
1101 Momenta zeroed out, time 99899.80
1102 Velocities reset to random values, time 99999.80
1103 Momenta zeroed out, time 99999.80
1106 =================================== Timing ===================================
1108 MD calculations setup: 3.90625E-03
1109 Energy & gradient evaluation: 2.74824E+02
1110 Stochastic MD setup: 0.00000E+00
1111 Stochastic MD step setup: 0.00000E+00
1112 MD steps: 3.08977E+02
1115 ============================ End of MD calculation ===========================
projects / unres.git / blob