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_70.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 = 70 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: 70 7000 main_MD> Size of nv and nvoiz: 70 7000 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 = 70 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> 3.6776731256121714E-002 1.5852985089127410E-002 8.2681466732998799E-003 initial drift of cluster / NP1 for coalescence init> 0.34013930377566737 0.35009144723991964 0.29132356301390555 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8029644660455620E-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) 1.43819 -1.51449 0.11940 force_rgl> df(natom) -0.83415 -0.37378 -1.14823 preparo> THERMALIZATION PROCESS AT 281.48679645901780 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -175.54644659956386 2.7984410185763267 -178.34488761814018 3.8666475102944534E-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= 382.00000000000000 main_MD> interactions number 1 at Temperature= 382.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -3.60576 -3.47768 -3.01159 force_rgl> df(natom) 1.89572 1.78153 1.46960 5.0000 -177.93728 -174.73938 3.19790 1.88535 -174.47740 394.92787 10.0000 -178.90195 -175.12611 3.77584 1.84976 -175.08186 364.83241 15.0000 -179.00609 -175.69700 3.30909 1.83819 -175.27835 359.44486 20.0000 -178.38977 -175.24629 3.14348 1.83451 -175.34094 350.60907 25.0000 -178.23426 -174.40245 3.83181 1.85418 -175.00681 369.59439 30.0000 -177.85728 -173.55666 4.30063 1.92246 -173.84699 421.42309 35.0000 -177.91209 -174.63143 3.28066 1.89827 -174.25787 403.85232 40.0000 -177.88101 -174.31136 3.56965 1.88153 -174.54216 385.69652 45.0000 -177.79243 -174.25758 3.53486 1.88166 -174.53996 389.27547 50.0000 -178.25864 -174.42753 3.83111 1.87275 -174.69134 386.67419 55.0000 -178.30189 -175.32049 2.98140 1.85834 -174.93604 375.38971 60.0000 -179.02794 -175.43235 3.59559 1.83738 -175.29212 353.08201 65.0000 -178.98233 -175.65813 3.32420 1.81270 -175.71135 337.91796 70.0000 -178.07920 -174.61392 3.46528 1.83683 -175.30146 358.98547 75.0000 -177.95321 -174.22036 3.73285 1.90325 -174.17329 409.88293 80.0000 -177.27346 -173.92559 3.34786 1.90593 -174.12777 406.48195 85.0000 -177.98074 -174.88463 3.09611 1.91041 -174.05162 401.18879 90.0000 -178.60778 -175.42480 3.18298 1.86718 -174.78601 370.68000 95.0000 -177.57349 -173.11719 4.45630 1.88312 -174.51519 392.19942 100.0000 -178.27273 -173.82808 4.44465 1.94332 -173.49271 442.35757 105.0000 -178.73538 -175.32793 3.40745 1.90691 -174.11116 410.12627 110.0000 -178.60278 -174.69712 3.90566 1.86119 -174.88766 382.41629 115.0000 -177.82256 -174.23762 3.58494 1.87720 -174.61575 384.39981 120.0000 -177.76011 -174.55921 3.20090 1.90429 -174.15571 409.32184 125.0000 -177.23407 -173.87476 3.35931 1.90808 -174.09128 413.16104 130.0000 -178.15166 -174.51300 3.63865 1.90793 -174.09379 410.54370 135.0000 -178.15992 -174.75687 3.40305 1.88209 -174.53279 395.25531 140.0000 -178.29893 -174.64510 3.65384 1.88812 -174.43026 392.64261 145.0000 -177.85117 -174.48209 3.36908 1.88155 -174.54187 388.76431 150.0000 -178.33630 -174.23675 4.09955 1.86981 -174.74137 375.87666 155.0000 -178.26731 -174.76489 3.50242 1.87267 -174.69267 394.39521 160.0000 -178.50049 -175.10354 3.39694 1.84662 -175.13514 377.92349 165.0000 -178.45903 -175.71298 2.74606 1.83332 -175.36107 366.74989 170.0000 -178.59670 -175.27960 3.31710 1.82212 -175.55137 363.53958 175.0000 -178.87057 -175.79065 3.07992 1.81420 -175.68581 348.68256 180.0000 -178.70581 -175.22931 3.47650 1.83419 -175.34629 359.42891 185.0000 -178.61120 -175.34899 3.26221 1.84492 -175.16412 375.18763 190.0000 -178.93561 -175.64973 3.28587 1.80180 -175.89643 337.22801 195.0000 -178.75606 -175.43558 3.32048 1.80833 -175.78546 343.50691 200.0000 -178.80751 -175.20660 3.60091 1.83954 -175.25549 370.52939 205.0000 -178.22114 -174.43724 3.78391 1.86330 -174.85189 391.38628 210.0000 -178.73704 -175.77104 2.96600 1.83959 -175.25464 366.28161 215.0000 -178.10114 -174.51948 3.58166 1.83009 -175.41596 359.65320 220.0000 -178.57515 -175.69157 2.88358 1.82721 -175.46477 359.72816 225.0000 -178.75828 -175.36433 3.39395 1.83089 -175.40236 368.04962 230.0000 -179.04593 -175.65439 3.39153 1.80630 -175.81994 349.51225 235.0000 -178.85179 -175.07634 3.77545 1.83112 -175.39848 369.04989 240.0000 -178.21234 -174.25646 3.95588 1.87419 -174.66685 402.64749 245.0000 -178.74767 -175.41142 3.33626 1.83715 -175.29598 375.50237 250.0000 -178.36657 -174.60114 3.76543 1.85817 -174.93907 394.73990 MELTING PROCESS: loop number 2 T-loop= 482.00000000000000 main_MD> interactions number 2 at Temperature= 482.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -0.41527 -0.72994 -1.61157 force_rgl> df(natom) 1.83403 1.06802 3.80723 255.0000 -177.28592 -173.50774 3.77819 1.90739 -174.10294 421.92161 260.0000 -177.46326 -173.88100 3.58226 1.95021 -173.37566 447.32233 265.0000 -177.81684 -174.47684 3.34000 1.92793 -173.75415 432.78592 270.0000 -177.38957 -173.16998 4.21959 1.91297 -174.00828 422.76392 275.0000 -176.69389 -173.02022 3.67368 1.95896 -173.22700 454.80308 280.0000 -176.75382 -172.56080 4.19302 2.00649 -172.41986 492.88687 285.0000 -177.33585 -172.52928 4.80658 2.02142 -172.16627 500.87041 290.0000 -176.27262 -172.06750 4.20512 2.01052 -172.35131 512.24122 295.0000 -177.44268 -172.92974 4.51293 2.02091 -172.17489 520.39112 300.0000 -177.20761 -172.64051 4.56710 1.96763 -173.07981 471.60505 305.0000 -177.33578 -173.06044 4.27535 1.98438 -172.79526 492.05301 310.0000 -177.29229 -173.04700 4.24529 1.97490 -172.95635 467.35344 315.0000 -177.30691 -173.50831 3.79860 1.95730 -173.25520 447.55130 320.0000 -177.44595 -172.55147 4.89447 1.97768 -172.90913 463.30793 325.0000 -177.02619 -172.52894 4.49725 2.01555 -172.26582 496.37907 330.0000 -177.05718 -172.29189 4.76529 1.99261 -172.65555 481.44490 335.0000 -176.48155 -171.92789 4.55367 2.02368 -172.12780 505.67232 340.0000 -177.06535 -173.24875 3.81660 1.97686 -172.92296 464.07663 345.0000 -177.59836 -173.83515 3.76321 1.92635 -173.78101 427.53143 350.0000 -177.01258 -173.01379 3.99878 1.93827 -173.57844 438.70926 355.0000 -177.11970 -172.27718 4.84252 2.00947 -172.36910 488.87468 360.0000 -176.04179 -171.13667 4.90512 2.03886 -171.87004 488.42889 365.0000 -175.85634 -171.20996 4.64638 2.06299 -171.46019 493.56476 370.0000 -175.75929 -171.38319 4.37610 2.09859 -170.85546 540.64016 375.0000 -175.87852 -171.26129 4.61723 2.08358 -171.11044 519.46418 380.0000 -177.11698 -172.19789 4.91909 2.04977 -171.68469 513.05582 385.0000 -176.62827 -172.54378 4.08449 2.02688 -172.07344 502.77563 390.0000 -176.74401 -172.47196 4.27205 2.01954 -172.19806 498.49218 395.0000 -177.98357 -173.27534 4.70823 1.95434 -173.30557 445.80288 400.0000 -177.50521 -172.94706 4.55815 1.95367 -173.31692 453.57363 405.0000 -177.57302 -173.14428 4.42874 1.95002 -173.37890 444.68173 410.0000 -176.31784 -172.50001 3.81783 1.97473 -172.95917 479.88125 415.0000 -176.55479 -172.81626 3.73852 1.97386 -172.97404 479.62259 420.0000 -176.01929 -171.70768 4.31162 2.03403 -171.95209 525.88230 425.0000 -177.02356 -172.41902 4.60454 2.02305 -172.13844 502.82526 430.0000 -176.91011 -172.31993 4.59018 2.02689 -172.07323 502.59372 435.0000 -177.70796 -173.64923 4.05872 1.96727 -173.08589 471.15188 440.0000 -177.24702 -172.26499 4.98203 1.96311 -173.15654 462.05220 445.0000 -176.43590 -172.61153 3.82437 2.03355 -171.96018 516.36821 450.0000 -176.47556 -172.98719 3.48837 1.98986 -172.70225 466.84713 455.0000 -176.28426 -171.80255 4.48170 1.99821 -172.56047 460.59871 460.0000 -176.68619 -172.06419 4.62201 2.03224 -171.98250 488.06713 465.0000 -175.84215 -171.35879 4.48336 2.06429 -171.43810 515.48540 470.0000 -174.87347 -171.08346 3.79001 2.10297 -170.78104 520.85488 475.0000 -175.37132 -170.83288 4.53844 2.08937 -171.01211 504.90661 480.0000 -175.26333 -169.49008 5.77324 2.13158 -170.29520 557.18017 485.0000 -175.79831 -171.13549 4.66281 2.10322 -170.77683 526.78624 490.0000 -176.30311 -171.43728 4.86583 2.05301 -171.62960 481.91285 495.0000 -175.79608 -171.50243 4.29365 2.06125 -171.48967 488.93906 500.0000 -176.49805 -171.89885 4.59921 2.05590 -171.58054 508.02768 MELTING PROCESS: loop number 3 T-loop= 582.00000000000000 main_MD> interactions number 3 at Temperature= 582.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -0.03642 0.13702 0.52389 force_rgl> df(natom) -0.52392 0.17443 -1.02640 505.0000 -175.14495 -170.48578 4.65917 2.11633 -170.55417 551.73625 510.0000 -175.41065 -170.94422 4.46644 2.12573 -170.39443 546.85247 515.0000 -174.01341 -169.64712 4.36629 2.12338 -170.43444 523.17816 520.0000 -174.61858 -169.70944 4.90914 2.18103 -169.45518 573.44216 525.0000 -175.00175 -169.53650 5.46525 2.16977 -169.64639 574.22410 530.0000 -175.29327 -170.29123 5.00204 2.16417 -169.74156 582.32088 535.0000 -174.49869 -169.16366 5.33503 2.18068 -169.46114 582.95529 540.0000 -174.64222 -168.75935 5.88287 2.20210 -169.09727 597.68302 545.0000 -175.59580 -169.36252 6.23328 2.22135 -168.77037 607.02034 550.0000 -174.96747 -170.34228 4.62518 2.19993 -169.13422 616.50642 555.0000 -175.46259 -170.89264 4.56994 2.13114 -170.30265 573.95573 560.0000 -175.84139 -171.04608 4.79531 2.08364 -171.10943 520.32309 565.0000 -176.45522 -171.47656 4.97866 2.09675 -170.88669 535.73240 570.0000 -176.07798 -170.77681 5.30117 2.09815 -170.86296 537.57932 575.0000 -175.05629 -170.50528 4.55101 2.09535 -170.91053 530.67532 580.0000 -175.24214 -169.89886 5.34328 2.12935 -170.33303 566.88460 585.0000 -174.20438 -169.09267 5.11171 2.17494 -169.55861 608.41708 590.0000 -175.58300 -170.24964 5.33337 2.17623 -169.53675 627.63914 595.0000 -174.41046 -169.15601 5.25445 2.17655 -169.53126 611.30965 600.0000 -174.70080 -169.21953 5.48126 2.20670 -169.01920 618.78898 605.0000 -173.71868 -169.03031 4.68837 2.22120 -168.77286 613.88485 610.0000 -173.68965 -168.47913 5.21052 2.20825 -168.99287 586.02026 615.0000 -174.40409 -169.33953 5.06456 2.23873 -168.47512 621.72856 620.0000 -175.18404 -169.44553 5.73851 2.20254 -169.08980 620.30170 625.0000 -175.09186 -170.09628 4.99557 2.17172 -169.61343 583.80607 630.0000 -174.65280 -169.70261 4.95019 2.15476 -169.90144 562.78737 635.0000 -174.61829 -169.64676 4.97154 2.15699 -169.86359 564.96948 640.0000 -175.98238 -170.77275 5.20962 2.16401 -169.74423 575.16702 645.0000 -175.16876 -169.78970 5.37906 2.11814 -170.52346 554.36491 650.0000 -174.02604 -168.57606 5.44998 2.19065 -169.29190 583.13088 655.0000 -174.85051 -169.00472 5.84579 2.19547 -169.20999 605.41715 660.0000 -173.53284 -168.85369 4.67916 2.21211 -168.92731 609.52946 665.0000 -174.26707 -169.21561 5.05146 2.23839 -168.48098 606.26139 670.0000 -174.22394 -169.82518 4.39876 2.18447 -169.39687 574.32935 675.0000 -175.14378 -169.30832 5.83546 2.17336 -169.58548 580.88847 680.0000 -175.07460 -170.04655 5.02805 2.15953 -169.82034 558.80174 685.0000 -174.84557 -168.86856 5.97702 2.18794 -169.33781 594.83380 690.0000 -174.62646 -168.49569 6.13078 2.24228 -168.41489 623.35376 695.0000 -174.46229 -169.45411 5.00818 2.18031 -169.46748 565.89554 700.0000 -174.75718 -169.28041 5.47678 2.18731 -169.34860 570.49341 705.0000 -175.17030 -169.75177 5.41853 2.17736 -169.51757 563.47078 710.0000 -174.79962 -169.50827 5.29135 2.18074 -169.46020 584.12059 715.0000 -175.28254 -170.21519 5.06735 2.20083 -169.11888 597.70691 720.0000 -175.77197 -170.58325 5.18872 2.14505 -170.06641 545.20854 725.0000 -176.14856 -170.84833 5.30023 2.11663 -170.54903 545.07848 730.0000 -175.01000 -169.46576 5.54425 2.14816 -170.01354 564.85753 735.0000 -174.71008 -170.10026 4.60981 2.14906 -169.99818 550.44826 740.0000 -175.72450 -170.63325 5.09126 2.11101 -170.64453 531.48655 745.0000 -176.03883 -170.79110 5.24773 2.11414 -170.59138 531.49617 750.0000 -173.80330 -168.34430 5.45900 2.15222 -169.94453 556.29763 MELTING PROCESS: loop number 4 T-loop= 682.00000000000000 main_MD> interactions number 4 at Temperature= 682.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -0.11986 1.33796 2.66313 force_rgl> df(natom) -0.72458 0.83229 -1.14082 755.0000 -174.12972 -168.29369 5.83603 2.23338 -168.56602 631.82637 760.0000 -173.82284 -166.68883 7.13401 2.29354 -167.54432 638.60758 765.0000 -172.40311 -166.91431 5.48880 2.36402 -166.34721 705.16584 770.0000 -173.51971 -166.14149 7.37822 2.33094 -166.90893 682.96617 775.0000 -171.89379 -166.10652 5.78727 2.35499 -166.50043 730.34646 780.0000 -172.74738 -165.90306 6.84433 2.37755 -166.11728 732.61533 785.0000 -171.26985 -164.57111 6.69875 2.41126 -165.54484 750.33190 790.0000 -171.79555 -165.27978 6.51577 2.43972 -165.06135 755.23946 795.0000 -172.69815 -166.28133 6.41682 2.38483 -165.99375 667.21632 800.0000 -173.93211 -167.64732 6.28479 2.33860 -166.77897 670.54259 805.0000 -173.35064 -166.90067 6.44997 2.30751 -167.30699 663.90204 810.0000 -173.88354 -167.91951 5.96403 2.29608 -167.50116 638.50847 815.0000 -173.09368 -166.97735 6.11633 2.29199 -167.57057 637.47726 820.0000 -173.62768 -166.90360 6.72408 2.32697 -166.97639 673.49609 825.0000 -173.02362 -166.81355 6.21007 2.35745 -166.45876 703.77595 830.0000 -171.95679 -166.06568 5.89110 2.36634 -166.30777 710.59717 835.0000 -171.92705 -165.59105 6.33600 2.39664 -165.79300 725.60440 840.0000 -170.37105 -163.97774 6.39331 2.43235 -165.18649 734.97697 845.0000 -171.91879 -165.24196 6.67683 2.44035 -165.05076 766.38364 850.0000 -173.17050 -166.47111 6.69940 2.37419 -166.17446 690.34804 855.0000 -172.84584 -167.36841 5.47743 2.31351 -167.20498 644.53951 860.0000 -173.57773 -167.48284 6.09489 2.32478 -167.01355 650.23826 865.0000 -172.99769 -165.77629 7.22141 2.38343 -166.01741 723.44050 870.0000 -172.46133 -165.94616 6.51517 2.39305 -165.85400 713.77061 875.0000 -172.70877 -166.13289 6.57588 2.37997 -166.07615 719.36195 880.0000 -173.73203 -168.54033 5.19170 2.29940 -167.44470 635.80188 885.0000 -174.17429 -168.92969 5.24461 2.21770 -168.83233 602.53262 890.0000 -173.94148 -168.26284 5.67863 2.22767 -168.66301 605.03676 895.0000 -172.16435 -166.53981 5.62454 2.30615 -167.33003 650.81410 900.0000 -172.92086 -165.77765 7.14321 2.35036 -166.57910 688.16729 905.0000 -172.63840 -166.85618 5.78222 2.34998 -166.58557 672.13581 910.0000 -171.86867 -166.26340 5.60527 2.37676 -166.13081 681.91557 915.0000 -172.83479 -166.32151 6.51329 2.40796 -165.60080 724.19022 920.0000 -173.17291 -166.98837 6.18454 2.30815 -167.29605 662.60398 925.0000 -172.48211 -165.80129 6.68082 2.38136 -166.05262 726.78845 930.0000 -173.15618 -166.53787 6.61831 2.37512 -166.15865 697.31205 935.0000 -173.06988 -168.04769 5.02219 2.32928 -166.93715 666.85628 940.0000 -171.48405 -165.12967 6.35438 2.35766 -166.45524 690.50356 945.0000 -170.88714 -164.93207 5.95507 2.45288 -164.83781 754.03539 950.0000 -172.69766 -166.10239 6.59527 2.39648 -165.79587 730.23560 955.0000 -172.16351 -165.01021 7.15330 2.42154 -165.37017 719.00239 960.0000 -172.24572 -166.23250 6.01321 2.42581 -165.29770 718.53099 965.0000 -172.68282 -165.72502 6.95780 2.40025 -165.73184 726.85490 970.0000 -173.22204 -166.11623 7.10581 2.34973 -166.58978 680.30588 975.0000 -172.77300 -166.52499 6.24801 2.36211 -166.37956 674.71974 980.0000 -173.69623 -167.74144 5.95479 2.32807 -166.95770 668.25752 985.0000 -172.42258 -166.68581 5.73677 2.30381 -167.36977 653.59010 990.0000 -172.24675 -166.58808 5.65867 2.35861 -166.43894 689.02596 995.0000 -172.63104 -166.14707 6.48397 2.36910 -166.26081 703.21785 1000.0000 -172.57304 -167.31074 5.26230 2.33816 -166.78640 692.85742 MELTING PROCESS: loop number 5 T-loop= 782.00000000000000 main_MD> interactions number 5 at Temperature= 782.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.22285 -1.10303 0.99346 force_rgl> df(natom) 2.19020 -3.05222 1.02355 1005.0000 -170.80319 -163.39379 7.40940 2.41871 -165.41826 748.52521 1010.0000 -170.89614 -163.93895 6.95719 2.50154 -164.01141 806.12108 1015.0000 -172.21360 -164.44150 7.77210 2.46885 -164.56653 771.08249 1020.0000 -172.31637 -164.87905 7.43732 2.49669 -164.09379 787.15447 1025.0000 -171.66921 -165.36148 6.30773 2.38987 -165.90812 721.01539 1030.0000 -170.50459 -165.20189 5.30270 2.45171 -164.85770 761.60214 1035.0000 -171.77993 -162.93613 8.84380 2.53702 -163.40879 809.17923 1040.0000 -171.80290 -165.24746 6.55543 2.51849 -163.72355 822.69688 1045.0000 -173.53733 -167.75167 5.78565 2.39521 -165.81735 735.76846 1050.0000 -173.22829 -166.04438 7.18391 2.34766 -166.62495 710.38624 1055.0000 -172.06955 -165.30349 6.76606 2.39018 -165.90278 730.49683 1060.0000 -170.40781 -163.74033 6.66747 2.48995 -164.20828 766.89770 1065.0000 -170.50330 -162.88775 7.61556 2.55913 -163.03327 826.21407 1070.0000 -170.13596 -163.03371 7.10225 2.56751 -162.89083 819.39822 1075.0000 -170.57000 -163.36062 7.20938 2.54895 -163.20618 803.87266 1080.0000 -169.90740 -162.70250 7.20489 2.54724 -163.23507 815.64167 1085.0000 -172.25952 -163.83259 8.42692 2.51189 -163.83557 785.56138 1090.0000 -169.92545 -163.37082 6.55463 2.50655 -163.92635 807.72624 1095.0000 -171.61402 -163.14509 8.46893 2.54990 -163.18993 808.48371 1100.0000 -171.13851 -164.14324 6.99527 2.52385 -163.63248 809.01015 1105.0000 -172.15831 -165.61959 6.53872 2.46960 -164.55383 784.02336 1110.0000 -169.97985 -164.40478 5.57507 2.43974 -165.06106 752.37490 1115.0000 -169.64979 -162.71348 6.93630 2.55270 -163.14234 813.39396 1120.0000 -171.33991 -165.77025 5.56965 2.54911 -163.20336 803.64894 1125.0000 -171.12458 -163.23465 7.88993 2.49646 -164.09764 759.54404 1130.0000 -171.20344 -164.33258 6.87086 2.51185 -163.83630 775.83316 1135.0000 -171.31971 -165.33634 5.98337 2.50802 -163.90130 790.21996 1140.0000 -172.46723 -165.78438 6.68285 2.43955 -165.06422 749.83001 1145.0000 -172.67991 -165.42412 7.25579 2.41877 -165.41727 754.31461 1150.0000 -171.36416 -164.58008 6.78409 2.44775 -164.92494 766.69974 1155.0000 -171.24008 -163.98543 7.25465 2.50487 -163.95484 795.92330 1160.0000 -170.73356 -164.41630 6.31726 2.49813 -164.06930 788.98821 1165.0000 -170.60752 -164.43463 6.17289 2.49417 -164.13652 768.16754 1170.0000 -171.25491 -163.79809 7.45681 2.48495 -164.29312 763.93591 1175.0000 -170.41379 -164.03714 6.37665 2.57801 -162.71254 811.12213 1180.0000 -171.33283 -163.57177 7.76107 2.50512 -163.95053 770.98238 1185.0000 -171.12594 -163.64693 7.47901 2.55368 -163.12584 812.59504 1190.0000 -171.01930 -163.48491 7.53439 2.50411 -163.96765 800.52352 1195.0000 -171.16678 -164.16703 6.99975 2.52986 -163.53034 814.13176 1200.0000 -172.14400 -164.19368 7.95032 2.46785 -164.58359 749.78852 1205.0000 -171.34517 -165.52268 5.82249 2.44945 -164.89613 732.25991 1210.0000 -170.81706 -164.21087 6.60619 2.42808 -165.25907 711.34822 1215.0000 -170.13862 -162.72618 7.41244 2.53729 -163.40416 829.46838 1220.0000 -169.24701 -161.89173 7.35528 2.61474 -162.08869 863.49639 1225.0000 -171.50001 -163.90149 7.59852 2.58254 -162.63559 806.50367 1230.0000 -171.70227 -164.82041 6.88186 2.53094 -163.51203 787.14649 1235.0000 -172.37068 -165.03545 7.33523 2.46735 -164.59211 763.33965 1240.0000 -173.18589 -166.30016 6.88573 2.40843 -165.59292 728.08890 1245.0000 -172.44901 -166.08417 6.36484 2.39348 -165.84678 723.86051 1250.0000 -173.55878 -166.68367 6.87511 2.34949 -166.59386 686.95946 MELTING PROCESS: loop number 6 T-loop= 882.00000000000000 main_MD> interactions number 6 at Temperature= 882.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.36726 -1.24787 -1.77824 force_rgl> df(natom) 1.71001 -0.93684 0.27526 1255.0000 -170.37213 -163.23669 7.13544 2.47301 -164.49599 772.74231 1260.0000 -170.46674 -162.85984 7.60691 2.56895 -162.86641 845.73974 1265.0000 -169.34076 -161.10926 8.23151 2.64401 -161.59145 859.55660 1270.0000 -168.02525 -161.42937 6.59588 2.67656 -161.03862 904.01449 1275.0000 -168.96876 -159.71267 9.25608 2.66286 -161.27140 900.46898 1280.0000 -170.07491 -162.75051 7.32440 2.65033 -161.48414 881.34531 1285.0000 -168.10929 -159.63240 8.47689 2.64058 -161.64984 894.10122 1290.0000 -168.00520 -159.65028 8.35491 2.74521 -159.87271 958.13740 1295.0000 -169.65336 -161.62257 8.03079 2.71266 -160.42543 945.59034 1300.0000 -170.30274 -162.11063 8.19212 2.65901 -161.33681 899.06564 1305.0000 -168.28512 -160.50253 7.78259 2.65473 -161.40945 896.08885 1310.0000 -167.49192 -159.72224 7.76968 2.73709 -160.01058 930.62227 1315.0000 -169.28774 -159.84974 9.43800 2.70204 -160.60579 928.41794 1320.0000 -167.05129 -159.08573 7.96556 2.80903 -158.78860 971.26035 1325.0000 -168.29533 -160.56617 7.72916 2.74393 -159.89442 935.22618 1330.0000 -169.15903 -161.63611 7.52292 2.67597 -161.04865 859.61174 1335.0000 -169.92566 -162.57339 7.35227 2.66132 -161.29755 890.81534 1340.0000 -170.18057 -162.51056 7.67001 2.63048 -161.82127 857.98599 1345.0000 -169.56600 -161.82797 7.73803 2.62055 -161.98993 865.73533 1350.0000 -169.29175 -162.21696 7.07479 2.62418 -161.92831 888.34958 1355.0000 -169.44356 -159.89786 9.54570 2.66986 -161.15250 906.98907 1360.0000 -169.25812 -161.72549 7.53263 2.69371 -160.74742 914.87757 1365.0000 -169.55141 -162.53200 7.01941 2.63874 -161.68100 886.74220 1370.0000 -169.96797 -162.10497 7.86300 2.60615 -162.23464 846.53406 1375.0000 -170.08542 -161.59868 8.48673 2.66887 -161.16922 886.13617 1380.0000 -168.08717 -160.89303 7.19414 2.70217 -160.60362 917.29623 1385.0000 -169.24900 -161.04320 8.20580 2.65246 -161.44793 862.51920 1390.0000 -168.05299 -160.66137 7.39162 2.66645 -161.21039 879.86709 1395.0000 -168.46451 -159.52182 8.94269 2.70732 -160.51613 918.91741 1400.0000 -169.13269 -161.17117 7.96152 2.73701 -160.01194 950.70022 1405.0000 -167.54103 -160.19841 7.34262 2.68102 -160.96281 894.42934 1410.0000 -169.86811 -161.54170 8.32641 2.64466 -161.58055 880.75458 1415.0000 -170.34241 -162.52311 7.81929 2.64254 -161.61651 882.03156 1420.0000 -168.74249 -161.02199 7.72051 2.64682 -161.54380 890.88208 1425.0000 -168.65543 -161.44036 7.21507 2.63575 -161.73177 834.85000 1430.0000 -168.98411 -160.58536 8.39876 2.64464 -161.58073 889.92092 1435.0000 -170.02259 -162.93513 7.08746 2.65325 -161.43452 889.26034 1440.0000 -171.30333 -163.85186 7.45148 2.54420 -163.28686 808.47101 1445.0000 -170.20406 -162.31692 7.88714 2.58523 -162.58987 880.68744 1450.0000 -168.64290 -160.64282 8.00007 2.66638 -161.21150 896.45475 1455.0000 -167.52981 -159.01715 8.51266 2.72430 -160.22781 927.47999 1460.0000 -169.65277 -162.39149 7.26128 2.67238 -161.10969 908.99283 1465.0000 -167.89046 -159.97559 7.91486 2.67465 -161.07104 894.25682 1470.0000 -169.53445 -160.95485 8.57960 2.76838 -159.47905 971.76134 1475.0000 -170.96326 -163.17743 7.78583 2.64502 -161.57430 899.28220 1480.0000 -170.78257 -162.72277 8.05981 2.56209 -162.98298 833.21128 1485.0000 -170.01136 -162.46728 7.54408 2.58413 -162.60865 862.85452 1490.0000 -169.72686 -163.39005 6.33681 2.55433 -163.11471 836.92442 1495.0000 -168.35956 -161.65079 6.70876 2.59766 -162.37883 856.33968 1500.0000 -167.29048 -158.80587 8.48461 2.76335 -159.56446 980.69528 MELTING PROCESS: loop number 7 T-loop= 982.00000000000000 main_MD> interactions number 7 at Temperature= 982.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 3.62563 4.03577 -1.80560 force_rgl> df(natom) 1.66931 1.40024 1.31603 1505.0000 -169.27877 -159.27761 10.00116 2.78937 -159.12265 959.07928 1510.0000 -168.28504 -159.57732 8.70772 2.75020 -159.78794 948.60229 1515.0000 -167.42210 -158.51211 8.90999 2.85257 -158.04907 1005.83680 1520.0000 -168.35956 -157.15718 11.20238 2.89777 -157.28146 1042.99975 1525.0000 -167.90147 -159.09179 8.80968 2.85612 -157.98887 1023.49447 1530.0000 -167.64486 -158.64099 9.00388 2.82005 -158.60151 996.72050 1535.0000 -168.03612 -160.47153 7.56459 2.77252 -159.40879 964.17620 1540.0000 -167.49429 -158.33499 9.15930 2.73621 -160.02549 958.89032 1545.0000 -166.64051 -158.53245 8.10807 2.85891 -157.94146 1024.92339 1550.0000 -167.27538 -158.06255 9.21283 2.77533 -159.36096 928.26485 1555.0000 -168.72020 -159.33804 9.38216 2.76137 -159.59819 962.86726 1560.0000 -168.17971 -159.52488 8.65483 2.77522 -159.36290 936.47863 1565.0000 -167.87397 -159.84367 8.03030 2.77110 -159.43293 949.84749 1570.0000 -168.73971 -160.15238 8.58733 2.74074 -159.94863 955.23737 1575.0000 -168.05966 -159.48875 8.57091 2.74097 -159.94457 934.58781 1580.0000 -167.89138 -158.30014 9.59123 2.78879 -159.13246 961.73745 1585.0000 -166.88888 -157.97027 8.91862 2.85090 -158.07745 1024.77204 1590.0000 -166.99894 -158.56304 8.43590 2.77933 -159.29307 968.50609 1595.0000 -169.97103 -161.23344 8.73759 2.76470 -159.54152 982.24835 1600.0000 -167.71758 -158.97403 8.74355 2.70954 -160.47841 943.05191 1605.0000 -166.33304 -157.24624 9.08680 2.83963 -158.26892 1019.83117 1610.0000 -167.04442 -157.65431 9.39011 2.86821 -157.78351 1026.47138 1615.0000 -168.82440 -160.83110 7.99329 2.78825 -159.14154 982.00708 1620.0000 -166.93372 -159.75736 7.17636 2.75575 -159.69359 960.83749 1625.0000 -168.90200 -160.62803 8.27397 2.71970 -160.30584 957.57685 1630.0000 -166.92651 -157.46960 9.45690 2.80153 -158.91597 992.77976 1635.0000 -168.46085 -159.84782 8.61303 2.87778 -157.62098 1045.00258 1640.0000 -169.30638 -160.85367 8.45271 2.73720 -160.00867 951.73340 1645.0000 -167.73762 -158.75842 8.97921 2.71542 -160.37864 915.46852 1650.0000 -168.43679 -159.25723 9.17956 2.77050 -159.44309 941.98276 1655.0000 -167.25189 -158.34696 8.90492 2.85731 -157.96862 1027.79576 1660.0000 -167.00920 -157.50486 9.50434 2.83693 -158.31478 1042.34770 1665.0000 -167.55290 -158.41091 9.14199 2.84644 -158.15326 1017.64201 1670.0000 -169.57301 -161.83185 7.74117 2.69415 -160.73993 905.64143 1675.0000 -169.33567 -159.30705 10.02862 2.76859 -159.47558 973.10343 1680.0000 -169.67824 -160.55848 9.11976 2.70866 -160.49351 930.87142 1685.0000 -169.54372 -160.51745 9.02626 2.74482 -159.87929 968.26113 1690.0000 -168.79215 -161.14575 7.64641 2.70547 -160.54754 920.18951 1695.0000 -168.64058 -159.35310 9.28748 2.75710 -159.67065 932.87224 1700.0000 -167.29021 -158.82069 8.46952 2.81288 -158.72318 978.66256 1705.0000 -166.80541 -158.46316 8.34225 2.82635 -158.49439 971.36583 1710.0000 -167.15286 -156.77543 10.37743 2.87005 -157.75223 1039.38860 1715.0000 -167.56711 -157.34230 10.22481 2.89544 -157.32103 1089.56283 1720.0000 -168.05277 -158.87408 9.17868 2.86139 -157.89923 1038.01771 1725.0000 -168.21552 -157.84979 10.36573 2.80456 -158.86454 961.27702 1730.0000 -166.23627 -156.99663 9.23964 2.86073 -157.91046 1043.47130 1735.0000 -168.05491 -157.75889 10.29603 2.84161 -158.23536 1014.33178 1740.0000 -168.00284 -158.92768 9.07516 2.83040 -158.42563 1002.12345 1745.0000 -167.49017 -160.00463 7.48554 2.78343 -159.22349 967.20079 1750.0000 -168.97530 -160.24995 8.72535 2.76275 -159.57476 929.95085 MELTING PROCESS: loop number 8 T-loop= 1082.0000000000000 main_MD> interactions number 8 at Temperature= 1082.0000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -0.99030 5.78170 -3.84677 force_rgl> df(natom) -4.02440 -0.07675 -1.63763 1755.0000 -165.88058 -156.64772 9.23286 2.84531 -158.17248 1009.01655 1760.0000 -163.80234 -153.26426 10.53807 3.04413 -154.79539 1119.26030 1765.0000 -165.69806 -155.87003 9.82803 3.01406 -155.30619 1104.79302 1770.0000 -167.23990 -156.72096 10.51894 2.99706 -155.59498 1109.45327 1775.0000 -166.32544 -157.85116 8.47428 2.85465 -158.01382 1012.90433 1780.0000 -166.37346 -157.05531 9.31815 2.97804 -155.91799 1088.13769 1785.0000 -166.06172 -157.06947 8.99224 2.93470 -156.65419 1098.86869 1790.0000 -166.81408 -156.36087 10.45321 2.96057 -156.21469 1079.91711 1795.0000 -167.65861 -157.26832 10.39029 2.88140 -157.55949 995.58473 1800.0000 -167.53338 -156.96653 10.56684 2.87493 -157.66938 1024.53618 1805.0000 -168.83914 -159.36482 9.47432 2.84873 -158.11430 999.28725 1810.0000 -166.24212 -157.22382 9.01831 2.83756 -158.30409 1041.71314 1815.0000 -166.05390 -154.58640 11.46750 2.94625 -156.45791 1099.14319 1820.0000 -166.60667 -157.99547 8.61119 2.95701 -156.27516 1082.86211 1825.0000 -166.46201 -156.36395 10.09807 2.91184 -157.04247 1066.25434 1830.0000 -166.64707 -156.57190 10.07517 2.92659 -156.79184 1053.01040 1835.0000 -166.78127 -157.66122 9.12004 2.91039 -157.06705 1056.00603 1840.0000 -167.59883 -158.11528 9.48355 2.89701 -157.29429 1042.55895 1845.0000 -166.11828 -156.04822 10.07006 2.91347 -157.01477 1066.33917 1850.0000 -167.01274 -158.10234 8.91041 2.98015 -155.88218 1109.52681 1855.0000 -165.87452 -157.68876 8.18576 2.83819 -158.29336 1011.89660 1860.0000 -167.63926 -158.92872 8.71054 2.82013 -158.60008 1008.53586 1865.0000 -168.47674 -160.55896 7.91779 2.78580 -159.18317 981.04421 1870.0000 -170.06984 -162.09366 7.97617 2.71979 -160.30432 909.86429 1875.0000 -167.59373 -159.86644 7.72729 2.68849 -160.83609 886.94607 1880.0000 -165.58736 -155.85967 9.72770 2.89467 -157.33400 1040.77755 1885.0000 -168.24309 -159.75236 8.49073 2.89345 -157.35483 1055.29261 1890.0000 -167.16811 -157.50398 9.66413 2.87663 -157.64043 1039.25821 1895.0000 -164.27947 -154.65628 9.62319 3.01480 -155.29363 1120.61867 1900.0000 -166.41882 -154.56281 11.85601 3.13962 -153.17363 1229.45231 1905.0000 -167.76667 -158.05495 9.71171 2.89719 -157.29132 1073.90138 1910.0000 -167.76978 -157.85293 9.91685 2.91096 -157.05741 1083.72228 1915.0000 -167.24013 -156.83250 10.40763 2.88969 -157.41867 1057.95744 1920.0000 -166.62002 -157.53080 9.08922 2.93199 -156.70024 1066.78079 1925.0000 -167.12128 -156.89076 10.23052 2.94147 -156.53918 1084.20091 1930.0000 -168.16371 -159.10465 9.05906 2.87768 -157.62257 1050.08310 1935.0000 -166.88882 -156.48131 10.40752 2.88945 -157.42270 1070.33883 1940.0000 -167.02100 -155.60469 11.41632 2.96658 -156.11261 1089.39069 1945.0000 -166.25422 -157.71413 8.54009 2.94071 -156.55198 1080.27835 1950.0000 -166.30707 -157.08213 9.22494 2.91792 -156.93918 1062.85762 1955.0000 -166.32220 -155.73559 10.58661 2.91151 -157.04805 1063.75578 1960.0000 -167.23279 -156.06048 11.17232 2.94421 -156.49264 1083.43280 1965.0000 -165.72514 -154.71050 11.01463 3.00054 -155.53581 1133.43834 1970.0000 -163.89865 -153.43199 10.46666 3.07681 -154.24045 1163.04653 1975.0000 -163.44934 -151.46162 11.98772 3.14844 -153.02377 1232.81234 1980.0000 -163.41649 -153.80293 9.61356 3.18944 -152.32739 1212.56241 1985.0000 -164.07514 -153.58652 10.48862 3.08261 -154.14188 1169.43696 1990.0000 -167.66594 -156.84494 10.82100 3.02909 -155.05097 1118.57573 1995.0000 -167.22777 -157.29160 9.93617 2.91125 -157.05242 1091.97990 2000.0000 -166.28798 -157.15459 9.13339 2.92147 -156.87884 1077.99481 MELTING PROCESS: loop number 9 T-loop= 1182.0000000000000 main_MD> interactions number 9 at Temperature= 1182.0000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 1.25682 -0.44373 1.00140 force_rgl> df(natom) 0.45107 1.05287 1.62979 2005.0000 -164.05878 -154.42465 9.63413 2.94164 -156.53630 1082.62665 2010.0000 -164.55350 -154.91471 9.63879 3.04681 -154.74993 1173.63074 2015.0000 -164.67544 -155.32946 9.34598 3.03892 -154.88403 1127.70711 2020.0000 -164.14661 -152.89779 11.24882 3.09719 -153.89418 1191.87552 2025.0000 -164.81548 -153.62423 11.19125 3.15542 -152.90527 1227.27128 2030.0000 -163.44331 -153.71932 9.72399 3.14580 -153.06855 1215.59274 2035.0000 -163.65981 -152.78690 10.87291 3.15731 -152.87307 1226.53363 2040.0000 -165.49254 -155.68284 9.80970 3.06433 -154.45237 1167.83309 2045.0000 -163.33766 -151.96146 11.37620 3.13104 -153.31930 1188.44610 2050.0000 -165.19589 -155.89422 9.30167 3.09837 -153.87418 1182.60078 2055.0000 -165.52346 -153.52372 11.99973 3.09493 -153.93270 1190.94011 2060.0000 -165.44040 -153.61130 11.82910 3.10460 -153.76838 1190.92476 2065.0000 -166.88151 -154.55833 12.32319 3.13640 -153.22823 1227.99546 2070.0000 -164.63159 -155.32378 9.30781 2.98043 -155.87750 1100.23856 2075.0000 -163.93390 -153.42173 10.51217 3.04870 -154.71780 1160.77259 2080.0000 -164.06162 -154.49848 9.56315 3.08091 -154.17083 1146.56333 2085.0000 -167.50099 -157.41462 10.08637 2.97385 -155.98913 1112.06121 2090.0000 -165.82685 -154.53040 11.29645 2.99174 -155.68538 1148.16704 2095.0000 -165.96446 -155.82354 10.14091 3.03304 -154.98376 1144.85960 2100.0000 -165.83254 -154.17984 11.65270 2.99341 -155.65701 1115.11199 2105.0000 -164.31086 -151.93674 12.37412 3.06292 -154.47638 1170.37143 2110.0000 -163.42684 -152.13726 11.28958 3.22497 -151.72383 1255.49777 2115.0000 -165.52483 -152.94004 12.58480 3.21397 -151.91071 1242.87822 2120.0000 -164.92048 -154.31669 10.60379 3.16277 -152.78043 1271.79156 2125.0000 -163.24849 -152.30825 10.94024 3.09729 -153.89260 1176.59307 2130.0000 -163.83607 -152.07484 11.76123 3.23909 -151.48401 1276.75355 2135.0000 -166.62370 -156.81662 9.80708 3.07585 -154.25664 1179.14287 2140.0000 -163.22036 -153.00646 10.21390 3.08352 -154.12644 1189.68308 2145.0000 -164.35352 -153.83623 10.51729 3.22100 -151.79140 1267.82190 2150.0000 -162.07363 -150.83774 11.23589 3.13100 -153.32001 1169.08277 2155.0000 -164.95269 -152.57270 12.37999 3.26705 -151.00912 1256.89826 2160.0000 -165.19525 -155.14891 10.04635 3.13974 -153.17158 1196.44422 2165.0000 -166.18303 -156.31516 9.86787 2.97422 -155.98297 1108.64839 2170.0000 -166.18300 -156.69075 9.49225 2.92043 -156.89644 1048.32748 2175.0000 -163.52356 -152.48887 11.03470 3.05077 -154.68268 1183.64340 2180.0000 -164.30877 -153.32309 10.98568 3.11913 -153.52160 1205.53098 2185.0000 -165.28649 -155.65819 9.62829 3.12373 -153.44349 1211.77250 2190.0000 -163.48621 -151.65440 11.83180 3.12504 -153.42114 1203.07683 2195.0000 -161.82529 -150.37562 11.44967 3.22951 -151.64685 1244.34845 2200.0000 -165.86558 -155.25155 10.61404 3.17145 -152.63288 1179.66173 2205.0000 -164.45459 -153.52028 10.93431 3.07203 -154.32166 1211.18301 2210.0000 -163.91868 -154.55199 9.36668 3.06802 -154.38978 1180.78346 2215.0000 -164.14541 -152.87907 11.26633 3.09405 -153.94759 1167.23335 2220.0000 -164.37217 -151.43799 12.93418 3.18537 -152.39659 1277.62669 2225.0000 -164.34276 -154.27923 10.06354 3.10059 -153.83656 1188.75984 2230.0000 -164.33081 -153.77118 10.55963 3.02396 -155.13808 1141.68865 2235.0000 -166.25524 -156.10007 10.15516 3.12076 -153.49389 1165.28103 2240.0000 -163.97947 -153.71120 10.26827 3.11773 -153.54540 1215.62111 2245.0000 -165.97591 -155.88934 10.08657 3.11191 -153.64428 1236.73914 2250.0000 -167.31903 -156.35650 10.96252 3.01270 -155.32924 1168.62854 main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 17.0867999 [s]. main_MD> Deallocating global variables