main_MD> Reading input file read_input> Process type: melting Read_input> Process caloric with a T-change of 100.00000000000000 [K] and a rate of 3.9999999999999997E+023 [K/ns] read_input> Input for metadynamics has been read read_input> Metadynamics has not been chosen. read_input> Reading initial positions fromtoMelt_67.xyz read_input> Finish reading initial positions read_input> Validating positions read_input> Initializing random number generator read_input> Checking program read_rgl> START READING FILE ../pot.pot read_rgl>> END READING FILE ../pot.pot READ_RGL>> atomic speciesAgAg imet1 4 imet2 4 READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999 read_rgl> PARAMETERS SELECTION FOR IMET1 :: Ag 4 ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999 p :: 10.850000000000000 q :: 3.1800000000000002 ATOMIC RADIUS :: 1.4450000999999999 choice_pot> values: frac = 0.12062503764379931 arete = 4.0870774781009569 choice_pot> mass is== 108.00000000000000 for elem1= read_input> ntipo1 = 67 ntipo2 = 0 read_input> Finish reading input main_MD> Allocating global variables main_MD> Number of outputs that will be created: 450 main_MD> Size of nv and nvoiz: 67 6700 main_MD> Size of nv and nvoiz: 67 6700 main_MD> Number of time-steps (npas) = 50000 main_MD> Number of CVs (num_cv) = 1 main_MD> Max allowed number of atoms = 2900 main_MD> Max number of atoms = 67 main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance main_MD> collvar_wanted = F main_MD> INPUT AND POTENTIAL FILE READING IS DONE main_MD> THERMALIZATION IS STARTING init> 4.1111954140767605E-002 3.2943984947152991E-002 8.7695215531945966E-003 initial drift of cluster / NP1 for coalescence init> 0.32844871692458294 0.35392681991473340 0.29131781613734065 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8502944150906549E-003 preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084 preparo> END t=0 TIME STEP force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.86065 2.73900 0.16980 force_rgl> df(natom) -1.89530 -0.77395 -0.43176 preparo> THERMALIZATION PROCESS AT 296.94226103833597 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -168.45464992342463 2.7863714611881627 -171.24102138461279 3.7692995985848281E-004 preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE main_MD> Time-loop is starting for melting main_MD> Now the computation of EXECUTION TIME starts main_MD> Running from loop 1 to 9 MELTING PROCESS: loop number 1 T-loop= 397.00000000000000 main_MD> interactions number 1 at Temperature= 397.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.90387 -1.68326 -1.73205 force_rgl> df(natom) -1.68010 -1.05078 -0.39098 5.0000 -170.59040 -167.61544 2.97496 1.81118 -167.77242 365.20269 10.0000 -170.50566 -167.28827 3.21739 1.85274 -167.08689 395.58218 15.0000 -170.61449 -167.41384 3.20065 1.83972 -167.30164 384.25535 20.0000 -170.79361 -167.52781 3.26580 1.82998 -167.46233 372.56948 25.0000 -170.82216 -167.36786 3.45429 1.80586 -167.86014 357.23662 30.0000 -171.09752 -167.63276 3.46476 1.84364 -167.23700 384.73599 35.0000 -171.30735 -167.84140 3.46596 1.83185 -167.43152 376.11692 40.0000 -170.85569 -167.63101 3.22468 1.81866 -167.64900 368.02750 45.0000 -170.74083 -167.06727 3.67356 1.84309 -167.24600 393.60845 50.0000 -170.23793 -166.75381 3.48412 1.84979 -167.13562 391.78226 55.0000 -170.29249 -167.13867 3.15381 1.87140 -166.77902 406.80983 60.0000 -170.55805 -167.19491 3.36313 1.86635 -166.86237 397.48787 65.0000 -170.78793 -167.77106 3.01687 1.82234 -167.58830 372.11346 70.0000 -171.15337 -167.96665 3.18672 1.79552 -168.03073 346.79292 75.0000 -170.61542 -167.20103 3.41439 1.83301 -167.41239 382.53781 80.0000 -171.19385 -167.71359 3.48026 1.84409 -167.22964 390.10560 85.0000 -170.17095 -166.88194 3.28900 1.84094 -167.28161 386.09228 90.0000 -170.91952 -167.06503 3.85449 1.86934 -166.81298 412.69168 95.0000 -170.98728 -167.78615 3.20113 1.84451 -167.22272 389.38171 100.0000 -170.89852 -167.64162 3.25690 1.81919 -167.64026 364.41484 105.0000 -170.10324 -166.26408 3.83916 1.86958 -166.80905 414.33075 110.0000 -170.09320 -166.41557 3.67764 1.91230 -166.10440 422.46775 115.0000 -169.92899 -167.06364 2.86535 1.90065 -166.29648 416.63070 120.0000 -170.03449 -167.19330 2.84119 1.86250 -166.92586 388.85255 125.0000 -169.56904 -166.26712 3.30193 1.90208 -166.27297 408.93090 130.0000 -170.35584 -166.63279 3.72305 1.90944 -166.15158 415.21985 135.0000 -169.50899 -165.99640 3.51259 1.89744 -166.34943 410.51541 140.0000 -169.52390 -166.72629 2.79760 1.92487 -165.89707 435.01376 145.0000 -170.02304 -166.46179 3.56126 1.87310 -166.75106 390.79409 150.0000 -169.01025 -165.80244 3.20782 1.89946 -166.31624 407.19041 155.0000 -169.81840 -166.60765 3.21075 1.91053 -166.13359 418.00672 160.0000 -169.55462 -166.32344 3.23118 1.88915 -166.48628 396.29626 165.0000 -169.96305 -166.14363 3.81942 1.91633 -166.03781 426.75915 170.0000 -169.85050 -166.17982 3.67068 1.88803 -166.50470 404.09332 175.0000 -170.15506 -166.83538 3.31968 1.90293 -166.25892 408.94316 180.0000 -170.54786 -166.62784 3.92003 1.85849 -166.99206 374.80808 185.0000 -170.22523 -167.01962 3.20561 1.87480 -166.72296 394.37563 190.0000 -169.94699 -166.54287 3.40412 1.87738 -166.68049 387.94199 195.0000 -170.04547 -166.68005 3.36542 1.87317 -166.74987 384.15746 200.0000 -170.83711 -166.80357 4.03354 1.87342 -166.74572 392.13261 205.0000 -169.93808 -166.53894 3.39914 1.87451 -166.72771 394.65492 210.0000 -169.84820 -166.80274 3.04545 1.87802 -166.66987 403.45485 215.0000 -170.31281 -167.24384 3.06897 1.86912 -166.81662 401.04436 220.0000 -170.03242 -166.47354 3.55888 1.85131 -167.11040 382.80213 225.0000 -170.32833 -167.24142 3.08690 1.85906 -166.98270 385.83750 230.0000 -169.83556 -166.66274 3.17282 1.85943 -166.97651 383.91719 235.0000 -170.32761 -167.19582 3.13178 1.85595 -167.03399 380.22219 240.0000 -170.57802 -167.32345 3.25457 1.84599 -167.19826 378.02522 245.0000 -170.47768 -166.88635 3.59134 1.83648 -167.35514 367.95740 250.0000 -169.79823 -166.51906 3.27917 1.87321 -166.74914 397.67257 MELTING PROCESS: loop number 2 T-loop= 497.00000000000000 main_MD> interactions number 2 at Temperature= 497.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 1.89866 -1.32040 -0.75552 force_rgl> df(natom) 3.93429 1.02879 1.02560 255.0000 -169.01116 -164.52420 4.48696 1.93517 -165.72709 454.93057 260.0000 -169.50734 -165.12296 4.38438 2.00334 -164.60253 500.66734 265.0000 -168.29238 -164.08976 4.20262 1.99440 -164.75008 461.56418 270.0000 -167.88244 -162.95827 4.92418 2.06383 -163.60473 520.85598 275.0000 -169.77662 -165.59410 4.18252 2.03392 -164.09813 499.45488 280.0000 -169.62063 -165.48969 4.13094 1.96084 -165.30370 444.14422 285.0000 -169.84176 -165.43742 4.40434 1.94698 -165.53223 448.64494 290.0000 -169.51596 -165.07163 4.44432 1.98644 -164.88127 481.96982 295.0000 -168.77039 -164.13025 4.64014 2.00431 -164.58659 490.48631 300.0000 -168.28102 -163.81298 4.46804 2.05150 -163.80818 516.72048 305.0000 -168.53843 -164.16868 4.36974 2.06196 -163.63547 539.21921 310.0000 -168.29033 -163.88304 4.40729 2.04666 -163.88795 496.75217 315.0000 -168.79177 -164.79554 3.99623 2.01023 -164.48885 483.01440 320.0000 -167.50802 -163.24189 4.26613 2.04170 -163.96982 499.50322 325.0000 -167.76437 -163.01053 4.75384 2.07125 -163.48231 489.88351 330.0000 -168.06643 -162.95478 5.11164 2.12158 -162.65208 549.67277 335.0000 -168.54126 -164.44576 4.09550 2.04231 -163.95963 486.44701 340.0000 -167.38679 -163.60445 3.78233 2.04294 -163.94925 501.17945 345.0000 -167.80041 -163.62604 4.17437 2.04814 -163.86358 504.00767 350.0000 -167.37713 -163.29515 4.08198 2.04624 -163.89491 491.20479 355.0000 -167.98732 -163.38631 4.60101 2.11160 -162.81661 525.30224 360.0000 -167.35253 -162.73786 4.61467 2.08331 -163.28343 497.96378 365.0000 -167.35598 -162.49040 4.86557 2.16125 -161.99770 557.42896 370.0000 -167.86680 -162.87945 4.98735 2.12410 -162.61046 559.40011 375.0000 -167.63464 -163.06630 4.56834 2.09076 -163.16044 535.75101 380.0000 -168.63530 -163.41275 5.22255 2.09782 -163.04393 536.51029 385.0000 -168.65658 -164.06489 4.59169 2.07541 -163.41369 523.83907 390.0000 -168.51989 -163.40901 5.11088 2.04784 -163.86849 510.14887 395.0000 -168.29067 -163.70345 4.58721 2.06173 -163.63928 548.89368 400.0000 -168.35204 -163.81546 4.53658 2.04993 -163.83394 553.60738 405.0000 -168.00509 -163.76711 4.23798 2.03239 -164.12333 550.82219 410.0000 -168.92764 -164.04833 4.87931 2.03584 -164.06637 548.65143 415.0000 -168.95015 -165.30338 3.64677 2.01640 -164.38706 529.61562 420.0000 -170.11854 -166.07470 4.04385 1.92422 -165.90778 451.40167 425.0000 -170.63348 -166.23500 4.39848 1.92622 -165.87477 462.55645 430.0000 -169.34024 -164.82692 4.51332 1.96062 -165.30731 489.60362 435.0000 -168.68655 -164.21742 4.46913 1.99309 -164.77165 505.93636 440.0000 -168.80508 -164.11644 4.68864 2.01060 -164.48282 514.60120 445.0000 -168.65354 -163.75419 4.89936 2.04359 -163.93857 532.16793 450.0000 -168.40226 -163.64551 4.75676 2.06464 -163.59134 537.87578 455.0000 -169.45454 -164.57992 4.87462 2.05453 -163.75808 526.56178 460.0000 -169.84315 -164.96274 4.88041 1.98979 -164.82616 484.25640 465.0000 -168.63512 -164.14302 4.49211 2.02666 -164.21791 507.49412 470.0000 -168.45215 -163.34003 5.11212 2.05972 -163.67252 533.61289 475.0000 -168.30923 -163.47820 4.83103 2.07892 -163.35578 536.21985 480.0000 -167.11471 -162.85990 4.25481 2.09853 -163.03221 556.82817 485.0000 -167.41575 -163.29815 4.11759 2.11701 -162.72750 544.47065 490.0000 -167.88180 -163.43040 4.45139 2.10172 -162.97959 545.89426 495.0000 -167.85703 -163.32805 4.52898 2.07930 -163.34945 535.74722 500.0000 -168.95932 -163.69022 5.26910 2.05924 -163.68050 529.61692 MELTING PROCESS: loop number 3 T-loop= 597.00000000000000 main_MD> interactions number 3 at Temperature= 597.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.78949 0.42377 -3.95299 force_rgl> df(natom) 1.27382 2.88551 0.74492 505.0000 -165.09122 -159.99582 5.09540 2.15175 -162.15438 578.90914 510.0000 -166.55834 -160.95007 5.60827 2.26930 -160.21528 629.05078 515.0000 -166.63695 -161.91105 4.72590 2.19219 -161.48733 576.26050 520.0000 -166.55697 -161.46796 5.08901 2.18712 -161.57090 588.68002 525.0000 -167.19412 -161.61361 5.58051 2.18566 -161.59505 598.31257 530.0000 -167.19679 -162.01548 5.18132 2.16139 -161.99531 565.20785 535.0000 -166.81613 -161.66652 5.14961 2.16243 -161.97826 549.03483 540.0000 -166.54886 -162.36700 4.18186 2.17337 -161.79777 560.18516 545.0000 -166.28433 -160.87734 5.40699 2.18581 -161.59258 572.50626 550.0000 -166.98427 -162.14929 4.83497 2.21715 -161.07549 618.03058 555.0000 -166.84762 -162.77333 4.07429 2.14450 -162.27398 577.26514 560.0000 -166.39391 -162.06143 4.33248 2.14033 -162.34268 543.78162 565.0000 -167.02520 -161.99134 5.03385 2.18349 -161.63084 594.98368 570.0000 -166.49191 -161.89772 4.59419 2.19846 -161.38390 586.05368 575.0000 -166.63090 -160.62019 6.01071 2.21521 -161.10746 629.59343 580.0000 -165.53872 -160.89083 4.64788 2.25974 -160.37294 650.34416 585.0000 -166.82233 -161.83883 4.98349 2.16276 -161.97279 550.90059 590.0000 -166.85293 -162.49287 4.36007 2.15166 -162.15583 563.36230 595.0000 -167.70457 -162.50834 5.19624 2.12494 -162.59668 557.84029 600.0000 -167.24731 -160.92989 6.31742 2.16329 -161.96398 577.53254 605.0000 -166.68822 -162.07580 4.61242 2.20041 -161.35168 599.96733 610.0000 -167.59611 -162.11696 5.47915 2.16878 -161.87348 578.72217 615.0000 -166.82292 -161.93001 4.89291 2.16926 -161.86556 592.26738 620.0000 -167.27637 -162.33142 4.94495 2.15778 -162.05490 566.73981 625.0000 -167.22285 -161.45169 5.77115 2.15728 -162.06320 591.90608 630.0000 -166.87347 -161.35612 5.51735 2.22791 -160.89802 635.99390 635.0000 -166.34254 -161.08282 5.25972 2.20127 -161.33742 602.25961 640.0000 -166.81399 -162.08418 4.72981 2.18853 -161.54763 586.49532 645.0000 -166.98277 -160.56674 6.41603 2.20915 -161.20750 651.91464 650.0000 -165.52995 -159.62556 5.90439 2.24696 -160.58371 635.87666 655.0000 -165.66769 -160.12204 5.54565 2.28141 -160.01539 654.68273 660.0000 -166.50380 -161.11224 5.39156 2.22142 -161.00504 574.40746 665.0000 -166.01509 -161.60486 4.41024 2.22162 -161.00185 618.84228 670.0000 -166.43145 -162.18283 4.24862 2.16201 -161.98516 572.72439 675.0000 -166.85704 -161.95280 4.90424 2.12876 -162.53367 535.37472 680.0000 -166.41339 -162.09223 4.32116 2.17993 -161.68953 582.64178 685.0000 -166.08680 -160.17223 5.91458 2.22101 -161.01180 612.69328 690.0000 -166.43616 -160.71179 5.72437 2.23981 -160.70176 620.11572 695.0000 -166.22229 -161.31922 4.90307 2.21304 -161.14326 607.31852 700.0000 -166.52150 -161.97218 4.54932 2.17969 -161.69348 573.72275 705.0000 -166.25525 -160.71742 5.53783 2.21818 -161.05854 593.50614 710.0000 -166.55496 -161.22807 5.32690 2.20351 -161.30058 626.14218 715.0000 -166.57258 -161.25523 5.31735 2.18900 -161.53991 582.80581 720.0000 -165.02806 -159.91779 5.11027 2.22967 -160.86902 613.28717 725.0000 -166.34141 -160.81817 5.52323 2.25567 -160.44007 621.96487 730.0000 -166.34529 -161.07716 5.26813 2.22521 -160.94253 614.75971 735.0000 -166.19285 -159.99765 6.19520 2.24105 -160.68120 617.63239 740.0000 -165.50546 -161.08998 4.41549 2.29422 -159.80414 671.60879 745.0000 -166.70111 -161.43982 5.26129 2.21112 -161.17505 586.47852 750.0000 -166.07902 -159.99124 6.08778 2.27170 -160.17560 659.09091 MELTING PROCESS: loop number 4 T-loop= 697.00000000000000 main_MD> interactions number 4 at Temperature= 697.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.95350 0.45291 -0.44647 force_rgl> df(natom) -2.97998 -1.89986 0.72278 755.0000 -164.64563 -158.59884 6.04678 2.33132 -159.19210 714.54591 760.0000 -165.20696 -158.89046 6.31650 2.35111 -158.86569 698.92073 765.0000 -165.65077 -159.83887 5.81190 2.34145 -159.02511 672.37797 770.0000 -165.10102 -159.55027 5.55074 2.33719 -159.09531 679.21493 775.0000 -165.74203 -160.44200 5.30003 2.30516 -159.62376 679.14500 780.0000 -165.54596 -160.03678 5.50918 2.23507 -160.77987 613.20626 785.0000 -164.99185 -159.62325 5.36859 2.27854 -160.06288 654.83560 790.0000 -165.19667 -158.57930 6.61737 2.36611 -158.61827 706.50975 795.0000 -165.25385 -158.62169 6.63216 2.34982 -158.88691 685.24619 800.0000 -164.63341 -158.07613 6.55728 2.35871 -158.74033 677.56066 805.0000 -164.37211 -159.02838 5.34373 2.34309 -158.99799 702.94578 810.0000 -165.36430 -159.72030 5.64400 2.31952 -159.38672 675.50932 815.0000 -165.47020 -159.38448 6.08573 2.29297 -159.82472 670.36060 820.0000 -166.07111 -159.66527 6.40584 2.32033 -159.37343 684.42543 825.0000 -164.66855 -158.33237 6.33618 2.34091 -159.03394 705.50868 830.0000 -164.60054 -158.56118 6.03936 2.39587 -158.12738 723.64975 835.0000 -164.28455 -159.07024 5.21431 2.35880 -158.73887 713.51922 840.0000 -165.56212 -160.05895 5.50317 2.32461 -159.30281 683.96317 845.0000 -166.03287 -160.84268 5.19020 2.26369 -160.30785 655.70009 850.0000 -165.76078 -159.93577 5.82501 2.28426 -159.96844 671.83962 855.0000 -164.54987 -159.80831 4.74156 2.27933 -160.04978 637.58545 860.0000 -165.08227 -159.93010 5.15217 2.30735 -159.58752 666.27769 865.0000 -165.02565 -159.22046 5.80519 2.31146 -159.51974 689.37746 870.0000 -164.63523 -158.70592 5.92930 2.33554 -159.12248 687.93319 875.0000 -164.21942 -157.97137 6.24805 2.39149 -158.19955 723.20266 880.0000 -164.10367 -157.05627 7.04739 2.42603 -157.62972 737.09183 885.0000 -163.06596 -157.24673 5.81923 2.47321 -156.85148 797.71726 890.0000 -163.96006 -158.53810 5.42196 2.41621 -157.79173 742.68626 895.0000 -165.80444 -160.17032 5.63412 2.33989 -159.05082 686.98290 900.0000 -165.13547 -159.58814 5.54733 2.30151 -159.68385 670.01279 905.0000 -165.07629 -158.78626 6.29003 2.32418 -159.31000 704.62874 910.0000 -164.81602 -157.39771 7.41831 2.40737 -157.93763 759.57844 915.0000 -163.69559 -156.88251 6.81308 2.44428 -157.32877 779.54380 920.0000 -164.06480 -157.35792 6.70688 2.42985 -157.56670 746.24515 925.0000 -165.92911 -160.51937 5.40974 2.33208 -159.17967 652.03852 930.0000 -165.97552 -161.11691 4.85861 2.24806 -160.56558 615.77643 935.0000 -166.45189 -160.86449 5.58740 2.23271 -160.81882 614.99539 940.0000 -165.69478 -159.40658 6.28820 2.31028 -159.53916 686.58727 945.0000 -165.81057 -159.64594 6.16463 2.28881 -159.89344 657.03720 950.0000 -165.70513 -160.01181 5.69333 2.29209 -159.83929 652.75402 955.0000 -165.05889 -158.65473 6.40417 2.34728 -158.92890 672.26284 960.0000 -164.32130 -157.60080 6.72050 2.40847 -157.91943 720.74441 965.0000 -165.32989 -159.04891 6.28097 2.38274 -158.34393 714.01743 970.0000 -165.97911 -158.87033 7.10878 2.35188 -158.85300 730.84882 975.0000 -166.30946 -160.62399 5.68547 2.27993 -160.03994 671.93094 980.0000 -166.34252 -161.25225 5.09027 2.23582 -160.76756 668.21863 985.0000 -166.44314 -160.25170 6.19144 2.22083 -161.01472 635.77109 990.0000 -164.48885 -159.00034 5.48850 2.31365 -159.48371 684.97645 995.0000 -164.62077 -158.45552 6.16525 2.38387 -158.32533 726.23558 1000.0000 -164.53668 -158.44641 6.09027 2.37838 -158.41584 729.01541 MELTING PROCESS: loop number 5 T-loop= 797.00000000000000 main_MD> interactions number 5 at Temperature= 797.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -2.94655 0.62045 0.89426 force_rgl> df(natom) -0.72152 -1.89719 -1.82983 1005.0000 -163.77362 -157.88792 5.88571 2.41273 -157.84920 762.99311 1010.0000 -163.61900 -156.73700 6.88200 2.46809 -156.93599 783.29760 1015.0000 -163.93036 -156.32645 7.60391 2.51839 -156.10628 823.83487 1020.0000 -162.76739 -156.36643 6.40096 2.50825 -156.27342 804.47790 1025.0000 -163.13473 -156.35985 6.77488 2.45831 -157.09734 786.18999 1030.0000 -163.34387 -156.51944 6.82443 2.47636 -156.79951 766.74648 1035.0000 -162.41151 -155.89823 6.51328 2.48570 -156.64550 773.44790 1040.0000 -163.59694 -156.19657 7.40038 2.52370 -156.01859 795.27485 1045.0000 -162.75337 -156.22862 6.52476 2.51279 -156.19864 808.06097 1050.0000 -163.39200 -156.96910 6.42291 2.46461 -156.99336 739.74443 1055.0000 -161.77666 -155.48154 6.29511 2.53535 -155.82642 801.25484 1060.0000 -162.28604 -156.68396 5.60208 2.51524 -156.15815 797.70192 1065.0000 -163.25697 -156.90892 6.34805 2.45625 -157.13119 753.37632 1070.0000 -163.49801 -156.13352 7.36449 2.50570 -156.31548 779.99398 1075.0000 -163.21368 -155.69954 7.51414 2.53801 -155.78257 843.46105 1080.0000 -161.54248 -154.87498 6.66750 2.56534 -155.33176 857.49370 1085.0000 -163.26335 -155.63918 7.62417 2.55447 -155.51107 857.58085 1090.0000 -163.25047 -155.63444 7.61603 2.50567 -156.31605 799.77832 1095.0000 -163.18581 -156.86622 6.31959 2.47302 -156.85462 775.68612 1100.0000 -164.20483 -158.24014 5.96469 2.44262 -157.35613 767.83476 1105.0000 -165.02222 -159.42343 5.59879 2.39448 -158.15029 749.11016 1110.0000 -164.38954 -155.76359 8.62595 2.42841 -157.59055 792.84527 1115.0000 -161.83322 -154.27749 7.55574 2.54054 -155.74077 851.98686 1120.0000 -162.47936 -155.65492 6.82444 2.59241 -154.88516 861.31058 1125.0000 -162.08087 -156.11907 5.96180 2.55204 -155.55105 814.50122 1130.0000 -162.51234 -156.67280 5.83955 2.50419 -156.34042 799.31914 1135.0000 -162.97689 -156.17232 6.80458 2.51485 -156.16461 814.43091 1140.0000 -164.19155 -157.86217 6.32938 2.42721 -157.61029 743.07060 1145.0000 -163.77963 -157.35355 6.42608 2.44238 -157.36004 742.95210 1150.0000 -164.13622 -157.51409 6.62212 2.44577 -157.30409 746.47594 1155.0000 -163.64131 -156.78059 6.86072 2.43359 -157.50502 747.20738 1160.0000 -164.14844 -157.70595 6.44249 2.46629 -156.96573 779.38369 1165.0000 -163.53987 -157.89117 5.64869 2.46737 -156.94780 780.78594 1170.0000 -164.09543 -155.80702 8.28840 2.49089 -156.55980 817.27637 1175.0000 -162.64826 -155.63411 7.01415 2.57564 -155.16175 826.89116 1180.0000 -163.36888 -156.17424 7.19464 2.55340 -155.52859 816.87574 1185.0000 -162.47473 -155.52971 6.94502 2.53333 -155.85969 812.96010 1190.0000 -162.07136 -154.43258 7.63878 2.58882 -154.94443 834.92002 1195.0000 -163.83960 -156.64316 7.19644 2.53214 -155.87937 799.47802 1200.0000 -164.10246 -156.80218 7.30028 2.47604 -156.80476 790.32114 1205.0000 -162.77162 -156.11025 6.66137 2.53208 -155.88045 812.44511 1210.0000 -162.79962 -155.45935 7.34027 2.54005 -155.74890 818.01821 1215.0000 -163.80136 -157.52396 6.27740 2.54676 -155.63824 802.92177 1220.0000 -164.24856 -156.90334 7.34523 2.45893 -157.08714 768.13682 1225.0000 -163.31281 -156.98682 6.32599 2.48072 -156.72758 790.66223 1230.0000 -163.09094 -156.11495 6.97599 2.51373 -156.18304 821.74363 1235.0000 -163.49386 -156.57902 6.91485 2.53606 -155.81476 848.05579 1240.0000 -162.14295 -154.97973 7.16322 2.53940 -155.75969 834.68872 1245.0000 -162.45432 -155.82236 6.63196 2.55682 -155.47226 842.54928 1250.0000 -164.11331 -157.28491 6.82841 2.50184 -156.37922 807.08500 MELTING PROCESS: loop number 6 T-loop= 897.00000000000000 main_MD> interactions number 6 at Temperature= 897.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -0.42552 1.84427 -4.09329 force_rgl> df(natom) 2.72396 -3.22730 -1.09895 1255.0000 -161.57058 -153.67255 7.89803 2.58975 -154.92897 848.20065 1260.0000 -162.87867 -154.43703 8.44164 2.63696 -154.15033 879.22057 1265.0000 -162.33029 -154.71237 7.61792 2.63374 -154.20341 884.42936 1270.0000 -161.62879 -154.40069 7.22810 2.58736 -154.96848 852.02769 1275.0000 -161.53077 -153.70620 7.82457 2.65188 -153.90410 876.59980 1280.0000 -160.69291 -152.50699 8.18592 2.70561 -153.01777 897.51314 1285.0000 -163.63652 -155.54515 8.09137 2.67823 -153.46949 908.78323 1290.0000 -161.98014 -154.03017 7.94997 2.63857 -154.12362 895.69768 1295.0000 -163.11916 -154.68236 8.43680 2.64510 -154.01599 895.38202 1300.0000 -162.91148 -156.41017 6.50131 2.60155 -154.73433 855.50776 1305.0000 -162.72876 -155.83437 6.89439 2.52036 -156.07373 822.35236 1310.0000 -164.64673 -159.13811 5.50862 2.44280 -157.35318 763.39402 1315.0000 -164.07266 -156.98381 7.08885 2.36798 -158.58742 706.76798 1320.0000 -162.22671 -155.24750 6.97921 2.48321 -156.68652 803.32297 1325.0000 -160.06739 -151.60792 8.45947 2.65470 -153.85755 889.87500 1330.0000 -160.09943 -151.63650 8.46292 2.80258 -151.41816 1029.80534 1335.0000 -160.95277 -153.76077 7.19200 2.72955 -152.62281 947.09308 1340.0000 -163.07188 -154.53076 8.54113 2.64374 -154.03840 883.30795 1345.0000 -160.89257 -153.45216 7.44041 2.58758 -154.96485 888.47237 1350.0000 -161.46630 -153.72190 7.74440 2.71001 -152.94526 908.22813 1355.0000 -161.12526 -154.02838 7.09688 2.68414 -153.37192 950.11369 1360.0000 -163.18416 -155.12471 8.05945 2.61994 -154.43104 882.59375 1365.0000 -161.93994 -153.41272 8.52721 2.63063 -154.25462 879.34341 1370.0000 -160.42812 -153.33062 7.09749 2.72796 -152.64917 940.30808 1375.0000 -162.14600 -153.88107 8.26493 2.67047 -153.59741 909.34606 1380.0000 -159.04194 -150.68642 8.35552 2.72914 -152.62955 945.36173 1385.0000 -160.23238 -152.11012 8.12225 2.81692 -151.18157 1013.28227 1390.0000 -162.12356 -154.10477 8.01879 2.72329 -152.72619 956.98066 1395.0000 -162.87531 -155.96228 6.91303 2.59590 -154.82766 867.02832 1400.0000 -162.64107 -154.32872 8.31235 2.61125 -154.57435 851.06265 1405.0000 -162.31039 -154.21277 8.09762 2.65583 -153.83900 880.91278 1410.0000 -161.68214 -155.54410 6.13805 2.61128 -154.57387 890.57461 1415.0000 -161.22011 -152.63844 8.58167 2.61903 -154.44599 889.76687 1420.0000 -161.69223 -154.31339 7.37883 2.64224 -154.06308 892.22058 1425.0000 -161.69908 -154.02318 7.67590 2.64134 -154.07804 893.51164 1430.0000 -163.49237 -155.93193 7.56044 2.57956 -155.09716 845.39655 1435.0000 -162.04792 -153.01226 9.03565 2.63771 -154.13786 905.72555 1440.0000 -161.36333 -153.78526 7.57807 2.73725 -152.49583 988.95285 1445.0000 -161.34904 -153.43426 7.91478 2.65340 -153.87902 901.86501 1450.0000 -159.85530 -152.57331 7.28199 2.70549 -153.01981 920.12427 1455.0000 -161.14603 -152.86604 8.27999 2.72085 -152.76634 948.52389 1460.0000 -162.73323 -154.38061 8.35262 2.68660 -153.33146 920.22130 1465.0000 -161.54851 -153.79997 7.74854 2.60347 -154.70263 870.30140 1470.0000 -162.36520 -154.36968 7.99552 2.66232 -153.73188 917.38272 1475.0000 -161.81569 -154.53771 7.27799 2.61801 -154.46293 887.63224 1480.0000 -162.02412 -154.57696 7.44715 2.59659 -154.81627 850.94549 1485.0000 -163.66289 -155.72583 7.93706 2.59835 -154.78721 887.22111 1490.0000 -163.50640 -155.43668 8.06972 2.52203 -156.04615 853.58039 1495.0000 -162.21969 -154.16260 8.05708 2.64476 -154.02160 853.59574 1500.0000 -161.31835 -153.77198 7.54637 2.62265 -154.38633 874.92108 MELTING PROCESS: loop number 7 T-loop= 997.00000000000000 main_MD> interactions number 7 at Temperature= 997.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.26367 -2.14839 -0.95380 force_rgl> df(natom) 1.40857 -1.21592 -0.20389 1505.0000 -160.27457 -152.38982 7.88475 2.67463 -153.52884 906.40911 1510.0000 -161.72871 -151.80416 9.92455 2.72996 -152.61613 962.71450 1515.0000 -161.22072 -152.67511 8.54561 2.73834 -152.47794 993.14525 1520.0000 -159.66702 -149.22827 10.43875 2.83806 -150.83285 1058.77216 1525.0000 -159.80805 -149.66860 10.13945 2.89380 -149.91334 1072.66656 1530.0000 -159.96579 -150.22620 9.73959 2.96639 -148.71588 1149.71073 1535.0000 -161.23151 -151.26962 9.96189 2.83539 -150.87684 1044.08399 1540.0000 -158.49049 -149.45643 9.03406 2.92707 -149.36450 1113.57202 1545.0000 -160.51983 -151.28127 9.23856 2.84085 -150.78684 1054.20466 1550.0000 -162.34484 -153.97385 8.37099 2.69979 -153.11378 949.10591 1555.0000 -161.13097 -153.42440 7.70658 2.68808 -153.30694 931.33499 1560.0000 -162.73678 -153.67136 9.06543 2.65735 -153.81388 905.88180 1565.0000 -161.77545 -152.05140 9.72404 2.70528 -153.02318 958.32952 1570.0000 -158.25146 -148.84995 9.40151 2.82177 -151.10167 1021.60805 1575.0000 -159.29950 -150.81976 8.47973 2.95157 -148.96035 1069.83465 1580.0000 -159.41006 -151.24648 8.16358 2.80389 -151.39655 957.75707 1585.0000 -159.63072 -151.15863 8.47209 2.79813 -151.49161 987.03828 1590.0000 -158.70444 -150.14535 8.55910 2.86266 -150.42699 1045.83497 1595.0000 -159.56337 -151.65476 7.90861 2.81051 -151.28739 1006.05582 1600.0000 -159.46837 -149.51101 9.95736 2.81740 -151.17363 1025.88146 1605.0000 -157.96603 -149.40329 8.56275 2.95802 -148.85393 1126.40308 1610.0000 -158.61516 -150.16858 8.44658 2.89811 -149.84221 1048.00604 1615.0000 -157.89012 -148.71190 9.17821 2.90423 -149.74132 1020.67388 1620.0000 -160.11472 -149.38425 10.73047 2.92451 -149.40683 1071.58705 1625.0000 -157.79121 -149.82863 7.96258 2.89650 -149.86886 1049.25497 1630.0000 -159.63126 -150.91617 8.71510 2.83985 -150.80326 1000.10214 1635.0000 -159.89704 -151.36664 8.53039 2.82189 -151.09969 1024.56570 1640.0000 -160.26146 -153.33271 6.92875 2.74144 -152.42675 956.81260 1645.0000 -159.90805 -150.77877 9.12928 2.77475 -151.87732 977.65751 1650.0000 -161.38946 -151.32889 10.06058 2.79236 -151.58681 1004.40728 1655.0000 -158.60508 -150.89012 7.71496 2.79519 -151.54000 993.55024 1660.0000 -159.88492 -151.21795 8.66697 2.86590 -150.37361 1037.68398 1665.0000 -161.32102 -153.38350 7.93751 2.78947 -151.63436 1014.53590 1670.0000 -161.01897 -152.60796 8.41101 2.72813 -152.64622 964.20858 1675.0000 -161.39632 -153.52844 7.86788 2.65294 -153.88666 895.98574 1680.0000 -160.75823 -153.82243 6.93579 2.71025 -152.94119 959.06334 1685.0000 -161.61877 -151.02724 10.59152 2.76349 -152.06296 999.52966 1690.0000 -159.77706 -152.30621 7.47086 2.79944 -151.46998 998.33994 1695.0000 -161.01569 -153.21122 7.80446 2.73999 -152.45073 988.53274 1700.0000 -162.00983 -154.08942 7.92042 2.67334 -153.55020 922.36555 1705.0000 -159.16551 -150.24056 8.92495 2.72391 -152.71589 945.92041 1710.0000 -158.16951 -149.28789 8.88162 2.91500 -149.56371 1092.43944 1715.0000 -160.08398 -151.64904 8.43495 2.87473 -150.22800 1027.40283 1720.0000 -160.98992 -151.68488 9.30504 2.77643 -151.84952 992.37769 1725.0000 -160.08998 -151.87182 8.21816 2.77246 -151.91496 1005.98468 1730.0000 -159.49847 -150.03830 9.46017 2.84001 -150.80066 1036.34830 1735.0000 -160.29080 -151.19836 9.09244 2.88548 -150.05066 1067.33196 1740.0000 -160.02936 -150.87093 9.15844 2.87437 -150.23391 1062.25522 1745.0000 -160.35651 -151.01485 9.34166 2.82647 -151.02405 996.73968 1750.0000 -161.61689 -152.26094 9.35595 2.77111 -151.93727 995.63112 MELTING PROCESS: loop number 8 T-loop= 1097.0000000000000 main_MD> interactions number 8 at Temperature= 1097.0000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.22795 -0.03507 -4.20822 force_rgl> df(natom) -0.27376 -2.16754 -5.83602 1755.0000 -159.55200 -151.17482 8.37718 2.82918 -150.97936 1016.45944 1760.0000 -158.05593 -150.03459 8.02134 2.85315 -150.58399 1019.95596 1765.0000 -159.95920 -151.57660 8.38261 2.85938 -150.48112 1034.91960 1770.0000 -159.15874 -148.82999 10.32874 2.86811 -150.33718 1057.34965 1775.0000 -159.62416 -149.26677 10.35739 2.91952 -149.48906 1084.62321 1780.0000 -157.56633 -148.13995 9.42638 3.00492 -148.08027 1130.60359 1785.0000 -157.69353 -148.08303 9.61050 2.92872 -149.33732 1086.78553 1790.0000 -157.05315 -147.38327 9.66988 3.02322 -147.77844 1185.38145 1795.0000 -157.31482 -148.12028 9.19454 3.02672 -147.72074 1156.73137 1800.0000 -159.54554 -148.02244 11.52310 3.01706 -147.87999 1159.08672 1805.0000 -160.55144 -150.66986 9.88158 2.90189 -149.77989 1059.69008 1810.0000 -157.94324 -147.54006 10.40319 2.97260 -148.61341 1099.58887 1815.0000 -158.71200 -147.50559 11.20641 3.06693 -147.05747 1196.89551 1820.0000 -156.48984 -147.64232 8.84752 2.97283 -148.60960 1128.20456 1825.0000 -157.94462 -149.59015 8.35447 2.95791 -148.85586 1104.63373 1830.0000 -160.26170 -150.07957 10.18214 2.86937 -150.31630 1057.89224 1835.0000 -158.38724 -149.52693 8.86031 2.85699 -150.52063 1057.18010 1840.0000 -157.94568 -148.42931 9.51637 2.96270 -148.77678 1101.86207 1845.0000 -157.98332 -148.15108 9.83223 2.96121 -148.80131 1125.77108 1850.0000 -158.27571 -147.88099 10.39472 3.00495 -148.07984 1129.09581 1855.0000 -159.98016 -150.30961 9.67055 2.90909 -149.66119 1093.59608 1860.0000 -159.80907 -152.37714 7.43193 2.76804 -151.98794 981.97782 1865.0000 -160.70197 -150.69599 10.00598 2.86837 -150.33295 1072.16953 1870.0000 -160.06498 -150.13155 9.93343 2.91192 -149.61449 1120.55630 1875.0000 -162.24863 -151.77612 10.47251 2.85182 -150.60590 1071.15244 1880.0000 -159.47919 -149.44779 10.03141 2.83340 -150.90974 1060.35403 1885.0000 -157.73018 -148.33288 9.39730 2.94541 -149.06202 1099.48109 1890.0000 -158.59738 -148.41811 10.17927 3.00725 -148.04193 1152.67400 1895.0000 -158.85744 -149.07862 9.77882 2.92819 -149.34607 1088.03808 1900.0000 -157.23943 -146.85279 10.38665 3.00501 -148.07876 1159.99445 1905.0000 -155.37523 -146.21034 9.16489 3.14622 -145.74947 1246.40761 1910.0000 -158.99277 -148.55390 10.43886 2.99813 -148.19236 1149.71866 1915.0000 -158.53297 -148.64743 9.88553 2.98028 -148.48683 1115.01320 1920.0000 -158.51388 -149.56357 8.95030 2.97420 -148.58715 1109.90679 1925.0000 -158.57042 -149.24952 9.32089 3.00320 -148.10871 1121.27129 1930.0000 -157.45016 -148.87496 8.57519 2.94654 -149.04337 1108.83322 1935.0000 -157.58840 -148.46151 9.12689 2.99379 -148.26400 1172.62427 1940.0000 -160.41559 -150.33213 10.08346 2.92462 -149.40491 1091.74061 1945.0000 -158.03384 -150.28633 7.74751 2.87083 -150.29229 1014.54242 1950.0000 -157.80469 -148.54052 9.26417 2.93514 -149.23147 1048.99188 1955.0000 -157.82121 -150.21852 7.60269 2.93360 -149.25689 1087.64837 1960.0000 -159.91307 -151.11138 8.80169 2.83035 -150.96014 1034.47547 1965.0000 -161.54982 -151.25881 10.29101 2.82731 -151.01015 1026.63283 1970.0000 -156.66404 -146.19736 10.46668 3.00035 -148.15574 1147.94017 1975.0000 -158.27262 -149.74229 8.53032 3.04005 -147.50073 1151.90275 1980.0000 -158.91489 -149.32022 9.59467 2.90826 -149.67485 1082.59222 1985.0000 -156.02951 -146.19634 9.83317 3.01657 -147.88818 1151.76780 1990.0000 -157.57956 -148.17523 9.40433 3.12592 -146.08425 1217.73173 1995.0000 -156.20481 -147.33299 8.87182 3.00086 -148.14731 1076.42441 2000.0000 -158.47274 -148.93619 9.53655 3.01521 -147.91054 1141.42202 MELTING PROCESS: loop number 9 T-loop= 1197.0000000000000 main_MD> interactions number 9 at Temperature= 1197.0000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -2.12440 7.88808 -0.24981 force_rgl> df(natom) -0.08462 -0.31168 -0.12105 2005.0000 -158.93946 -150.27263 8.66684 2.90561 -149.71848 1058.07574 2010.0000 -157.96151 -147.88163 10.07988 2.99217 -148.29063 1134.33128 2015.0000 -155.59018 -145.81145 9.77872 3.07302 -146.95693 1154.28739 2020.0000 -157.17659 -144.97813 12.19845 3.14694 -145.73758 1242.71517 2025.0000 -155.30147 -143.69251 11.60896 3.18577 -145.09692 1235.04635 2030.0000 -156.11949 -143.34797 12.77153 3.25524 -143.95097 1298.51817 2035.0000 -155.35807 -144.04971 11.30836 3.25862 -143.89516 1327.15061 2040.0000 -157.50174 -145.91987 11.58187 3.22489 -144.45162 1267.82086 2045.0000 -156.22400 -146.18796 10.03603 3.19738 -144.90554 1286.73418 2050.0000 -157.35515 -148.10149 9.25366 3.04968 -147.34192 1149.25061 2055.0000 -156.39497 -145.67984 10.71513 3.00401 -148.09528 1131.62552 2060.0000 -156.45562 -146.61399 9.84163 3.08424 -146.77185 1151.22440 2065.0000 -156.84216 -147.66154 9.18062 3.03126 -147.64581 1138.03101 2070.0000 -155.80826 -144.01273 11.79553 3.19187 -144.99640 1309.78143 2075.0000 -156.33453 -145.65056 10.68397 3.08935 -146.68759 1179.01845 2080.0000 -155.70146 -145.40325 10.29822 3.12797 -146.05044 1215.76153 2085.0000 -158.77356 -149.30664 9.46692 3.11279 -146.30083 1200.14155 2090.0000 -158.20921 -146.75540 11.45381 3.03504 -147.58345 1180.70658 2095.0000 -152.22564 -143.58442 8.64121 3.20001 -144.86201 1309.85680 2100.0000 -156.49385 -144.30887 12.18499 3.21235 -144.65847 1270.54663 2105.0000 -158.61671 -147.74395 10.87276 3.11105 -146.32950 1217.37922 2110.0000 -158.17319 -146.90232 11.27087 3.01893 -147.84920 1130.16420 2115.0000 -157.17030 -146.30174 10.86856 3.04456 -147.42643 1190.15142 2120.0000 -155.30712 -146.63968 8.66743 3.10491 -146.43089 1185.61226 2125.0000 -155.10165 -146.31250 8.78915 3.06998 -147.00707 1155.92743 2130.0000 -156.64773 -143.84409 12.80364 3.12271 -146.13725 1194.39912 2135.0000 -158.90440 -147.67075 11.23365 3.13433 -145.94556 1220.05583 2140.0000 -154.48082 -144.34968 10.13114 3.11632 -146.24272 1227.74505 2145.0000 -155.69920 -146.33376 9.36544 3.19088 -145.01266 1279.22951 2150.0000 -157.32839 -147.17305 10.15534 3.08161 -146.81530 1223.13785 2155.0000 -157.35570 -146.17500 11.18071 3.05624 -147.23381 1144.30875 2160.0000 -157.77732 -146.58285 11.19447 3.14573 -145.75751 1248.16105 2165.0000 -157.06468 -147.36912 9.69556 3.05137 -147.31409 1140.47198 2170.0000 -155.84997 -144.29208 11.55789 3.13236 -145.97803 1201.01320 2175.0000 -158.20633 -146.49307 11.71326 3.12300 -146.13253 1229.06436 2180.0000 -157.03040 -146.56277 10.46763 3.11612 -146.24588 1198.59604 2185.0000 -158.79107 -149.77237 9.01870 2.98399 -148.42551 1146.90687 2190.0000 -156.53848 -146.35147 10.18700 3.09137 -146.65421 1220.75548 2195.0000 -155.84609 -145.61121 10.23487 3.11074 -146.33466 1260.22283 2200.0000 -156.61645 -147.02035 9.59611 3.10240 -146.47234 1209.45333 2205.0000 -157.30470 -146.06190 11.24280 3.09984 -146.51446 1190.74794 2210.0000 -154.63652 -143.99375 10.64277 3.20738 -144.74048 1241.31914 2215.0000 -154.92325 -143.53681 11.38644 3.28626 -143.43929 1311.93408 2220.0000 -155.07054 -142.79293 12.27761 3.32460 -142.80679 1329.92203 2225.0000 -153.57016 -141.99358 11.57658 3.28063 -143.53219 1314.73287 2230.0000 -155.50926 -144.01673 11.49253 3.34543 -142.46314 1372.88759 2235.0000 -156.01828 -146.06708 9.95120 3.18213 -145.15705 1284.54592 2240.0000 -154.95528 -145.01011 9.94518 3.08669 -146.73144 1191.59659 2245.0000 -155.39258 -143.19359 12.19899 3.26113 -143.85376 1308.88991 2250.0000 -156.58179 -144.03335 12.54844 3.24180 -144.17278 1280.09762 main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 29.7611271 [s]. main_MD> Deallocating global variables