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_21.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 = 21 ntipo2 = 0 read_input> Finish reading input main_MD> Allocating global variables main_MD> Number of outputs that will be created: 400 main_MD> Size of nv and nvoiz: 21 2100 main_MD> Size of nv and nvoiz: 21 2100 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 = 21 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> 4.3978135189462024E-002 8.8543717395582450E-002 -0.13644537965967526 initial drift of cluster / NP1 for coalescence init> 0.35913328453530696 0.31472018405139707 0.31184017442189227 scaling for velocity /for coalescence NP1 init.f90 > facguy = 2.0143454181749156E-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) -0.28989 3.97910 -2.29384 force_rgl> df(natom) -0.23597 0.30925 0.02481 preparo> THERMALIZATION PROCESS AT 351.97069874978985 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -48.555383360034064 1.1111663873406050 -49.666549747374667 4.0539209877623337E-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 8 MELTING PROCESS: loop number 1 T-loop= 452.00000000000000 main_MD> interactions number 1 at Temperature= 452.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.32452 -0.72292 -0.23463 force_rgl> df(natom) 0.31251 1.24202 2.16232 5.0000 -49.48877 -48.65794 0.83083 1.73686 -48.72964 410.98191 10.0000 -49.65126 -47.85092 1.80034 1.77977 -48.40298 473.87982 15.0000 -49.68256 -48.17901 1.50356 1.81750 -48.11579 519.52589 20.0000 -49.77281 -48.31446 1.45835 1.77034 -48.47473 459.47838 25.0000 -48.97829 -47.50229 1.47600 1.81569 -48.12958 503.55216 30.0000 -49.23371 -47.84094 1.39277 1.84940 -47.87296 501.42609 35.0000 -49.18415 -47.93800 1.24616 1.83184 -48.00664 497.15068 40.0000 -49.49217 -48.19006 1.30212 1.80477 -48.21267 490.07056 45.0000 -49.68116 -48.32547 1.35569 1.78634 -48.35297 447.09933 50.0000 -49.57242 -48.26320 1.30922 1.80297 -48.22637 465.96352 55.0000 -49.29788 -47.75162 1.54626 1.83722 -47.96570 530.86834 60.0000 -49.52563 -48.42732 1.09831 1.84093 -47.93743 496.45394 65.0000 -49.81072 -48.42479 1.38593 1.79045 -48.32168 474.44360 70.0000 -49.68970 -48.50030 1.18940 1.77049 -48.47363 454.43404 75.0000 -49.92732 -48.98363 0.94370 1.74786 -48.64586 415.56362 80.0000 -49.66838 -48.52690 1.14148 1.75861 -48.56405 451.93583 85.0000 -49.97564 -48.80455 1.17109 1.72534 -48.81733 394.75874 90.0000 -49.82174 -48.86096 0.96078 1.71020 -48.93254 382.12080 95.0000 -49.75889 -48.82713 0.93176 1.72246 -48.83924 393.50902 100.0000 -49.28907 -48.29446 0.99461 1.77703 -48.42384 451.51998 105.0000 -49.65848 -48.27782 1.38066 1.80080 -48.24289 463.26536 110.0000 -49.64172 -48.36456 1.27717 1.82731 -48.04112 536.03888 115.0000 -49.90235 -48.65272 1.24963 1.74170 -48.69277 431.21334 120.0000 -50.06689 -48.98257 1.08432 1.73555 -48.73956 405.42180 125.0000 -49.87190 -48.99973 0.87218 1.68718 -49.10778 334.82292 130.0000 -49.75500 -48.75912 0.99588 1.73478 -48.74546 399.37528 135.0000 -49.27444 -47.95150 1.32295 1.79728 -48.26969 467.32864 140.0000 -49.90164 -48.71190 1.18974 1.76527 -48.51337 450.99816 145.0000 -49.93903 -48.91033 1.02870 1.72153 -48.84632 391.69046 150.0000 -50.17039 -48.72589 1.44451 1.70254 -48.99080 388.68588 155.0000 -49.80132 -48.79861 1.00271 1.69523 -49.04647 362.49293 160.0000 -49.62132 -48.70306 0.91826 1.73201 -48.76654 404.56995 165.0000 -49.97919 -48.82805 1.15114 1.72024 -48.85609 370.92983 170.0000 -49.80397 -48.84674 0.95723 1.70592 -48.96508 364.08492 175.0000 -49.09909 -47.91743 1.18166 1.78972 -48.32725 463.43460 180.0000 -49.81995 -48.55078 1.26918 1.79991 -48.24971 500.23768 185.0000 -49.92140 -48.64243 1.27897 1.75160 -48.61744 436.52030 190.0000 -49.25962 -47.76956 1.49006 1.79207 -48.30936 501.86555 195.0000 -49.97430 -48.48570 1.48860 1.81135 -48.16259 507.62166 200.0000 -49.72742 -48.39713 1.33029 1.78622 -48.35388 463.63332 205.0000 -49.88829 -48.63271 1.25558 1.79788 -48.26515 478.54897 210.0000 -49.74991 -48.31614 1.43377 1.75659 -48.57941 442.93475 215.0000 -49.42772 -48.36950 1.05822 1.77467 -48.44178 458.81316 220.0000 -49.43123 -48.27882 1.15241 1.79147 -48.31392 473.12932 225.0000 -49.27422 -47.97500 1.29922 1.81720 -48.11809 525.82918 230.0000 -49.58280 -48.24026 1.34254 1.80725 -48.19381 481.76818 235.0000 -50.11402 -48.92833 1.18569 1.76093 -48.54637 441.97927 240.0000 -50.01569 -48.80803 1.20766 1.73948 -48.70970 416.67308 245.0000 -49.68904 -48.45782 1.23122 1.73049 -48.77809 402.30247 250.0000 -50.21314 -48.76953 1.44361 1.74978 -48.63125 410.90008 MELTING PROCESS: loop number 2 T-loop= 552.00000000000000 main_MD> interactions number 2 at Temperature= 552.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -3.70671 -4.61775 -0.79950 force_rgl> df(natom) -0.72377 -0.14234 -1.48140 255.0000 -49.38748 -48.14728 1.24019 1.80234 -48.23122 487.11236 260.0000 -49.01845 -47.60573 1.41271 1.80569 -48.20571 484.46364 265.0000 -49.48280 -47.80683 1.67596 1.88080 -47.63400 580.25410 270.0000 -49.29607 -47.78182 1.51425 1.85322 -47.84393 572.85526 275.0000 -49.40987 -47.77186 1.63801 1.86502 -47.75406 560.21842 280.0000 -48.99828 -47.22317 1.77511 1.89162 -47.55161 610.65584 285.0000 -49.43484 -47.99919 1.43566 1.89843 -47.49976 613.27434 290.0000 -49.65995 -48.49067 1.16929 1.81232 -48.15521 520.28894 295.0000 -48.98370 -47.57734 1.40637 1.79769 -48.26659 464.65773 300.0000 -49.50867 -47.96328 1.54538 1.88685 -47.58793 587.98696 305.0000 -49.55887 -48.21573 1.34314 1.85165 -47.85586 547.36565 310.0000 -49.45344 -48.52406 0.92938 1.81512 -48.13389 480.21438 315.0000 -49.59533 -48.20691 1.38841 1.80160 -48.23682 483.00109 320.0000 -49.76146 -48.50136 1.26010 1.77413 -48.44593 448.92066 325.0000 -48.96195 -47.77717 1.18478 1.83544 -47.97928 506.89772 330.0000 -49.01391 -47.70216 1.31175 1.87828 -47.65314 538.14457 335.0000 -49.42978 -48.37803 1.05175 1.83307 -47.99725 540.13803 340.0000 -49.53639 -48.44306 1.09332 1.77036 -48.47461 456.96258 345.0000 -49.31465 -47.96163 1.35302 1.77861 -48.41180 481.61561 350.0000 -49.60964 -47.95782 1.65182 1.84581 -47.90031 524.70702 355.0000 -49.30593 -48.07926 1.22667 1.85506 -47.82990 543.43580 360.0000 -49.36290 -47.81251 1.55039 1.83200 -48.00543 525.98896 365.0000 -49.04748 -47.73024 1.31723 1.86102 -47.78451 528.81659 370.0000 -49.15851 -47.87454 1.28397 1.87835 -47.65265 596.89320 375.0000 -49.42202 -47.29689 2.12513 1.88153 -47.62840 559.63356 380.0000 -49.32614 -47.91603 1.41010 1.89121 -47.55476 596.08218 385.0000 -49.51615 -47.69857 1.81758 1.83849 -47.95603 537.18640 390.0000 -48.66755 -47.44492 1.22264 1.85056 -47.86420 541.69905 395.0000 -48.96163 -47.42390 1.53773 1.90457 -47.45302 589.10867 400.0000 -49.91616 -48.07960 1.83656 1.87369 -47.68814 586.65339 405.0000 -49.56296 -48.26475 1.29821 1.78510 -48.36241 496.14359 410.0000 -49.80262 -48.23383 1.56879 1.81296 -48.15034 507.92816 415.0000 -49.39978 -48.20642 1.19336 1.82684 -48.04474 506.31131 420.0000 -49.66997 -48.21144 1.45853 1.82795 -48.03628 522.92302 425.0000 -49.54993 -47.94208 1.60786 1.85551 -47.82650 567.09361 430.0000 -49.12572 -47.71995 1.40577 1.85897 -47.80019 529.46732 435.0000 -49.59050 -47.41517 2.17533 1.88284 -47.61848 560.21227 440.0000 -49.28450 -47.61974 1.66476 1.92913 -47.26614 626.13462 445.0000 -49.04918 -47.43684 1.61234 1.89482 -47.52729 660.41382 450.0000 -49.64163 -48.74503 0.89660 1.81150 -48.16145 518.90565 455.0000 -49.59605 -48.49048 1.10558 1.72365 -48.83012 387.04839 460.0000 -49.61742 -48.02084 1.59659 1.78990 -48.32587 480.17945 465.0000 -49.40228 -47.83677 1.56551 1.83724 -47.96553 549.11452 470.0000 -48.93443 -47.95948 0.97495 1.85160 -47.85623 548.45409 475.0000 -49.45740 -47.98629 1.47111 1.82043 -48.09353 495.68534 480.0000 -48.93181 -47.48496 1.44685 1.86126 -47.78275 564.44046 485.0000 -49.69244 -48.07434 1.61810 1.84244 -47.92598 538.52329 490.0000 -49.70186 -48.48659 1.21526 1.78677 -48.34974 448.23181 495.0000 -49.45834 -48.00256 1.45578 1.80121 -48.23980 486.27331 500.0000 -49.62977 -48.18830 1.44147 1.83218 -48.00410 530.62485 MELTING PROCESS: loop number 3 T-loop= 652.00000000000000 main_MD> interactions number 3 at Temperature= 652.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.53862 -3.89862 2.65382 force_rgl> df(natom) 0.97776 -0.76294 -0.96138 505.0000 -48.99284 -47.40221 1.59063 1.83019 -48.01922 525.21381 510.0000 -48.95267 -47.40576 1.54690 1.90519 -47.44834 647.47901 515.0000 -48.87585 -47.46801 1.40783 1.95321 -47.08282 688.72072 520.0000 -49.28079 -47.47053 1.81025 1.89424 -47.53171 583.16561 525.0000 -48.38804 -46.60203 1.78602 1.98695 -46.82599 689.12007 530.0000 -48.66793 -46.87325 1.79468 2.00716 -46.67219 665.36236 535.0000 -48.78989 -47.24913 1.54076 1.90464 -47.45255 610.98839 540.0000 -48.60249 -46.90197 1.70052 1.96105 -47.02314 679.95660 545.0000 -48.04022 -46.18456 1.85566 2.02621 -46.52715 712.71903 550.0000 -48.11163 -46.67796 1.43367 2.02136 -46.56412 696.99080 555.0000 -48.90947 -47.52744 1.38203 1.97978 -46.88058 643.82296 560.0000 -48.50279 -46.86451 1.63827 1.96131 -47.02121 624.58530 565.0000 -48.66867 -46.92129 1.74738 1.93622 -47.21215 569.17405 570.0000 -48.82300 -46.91349 1.90951 1.95492 -47.06983 626.62168 575.0000 -49.07753 -47.39182 1.68571 1.98427 -46.84643 694.92945 580.0000 -49.25252 -47.65258 1.59994 1.88243 -47.62159 590.81114 585.0000 -49.67536 -48.10373 1.57163 1.86696 -47.73931 562.19589 590.0000 -49.15812 -47.48896 1.66916 1.85430 -47.83569 557.83469 595.0000 -49.31815 -47.88367 1.43448 1.84379 -47.91566 555.87557 600.0000 -49.02237 -47.51683 1.50554 1.92219 -47.31894 680.30684 605.0000 -49.12415 -47.75786 1.36629 1.85980 -47.79386 552.03869 610.0000 -48.01706 -46.35761 1.65944 1.97760 -46.89720 678.29272 615.0000 -48.41243 -45.99949 2.41294 2.05053 -46.34203 756.38319 620.0000 -48.49686 -47.03273 1.46413 2.02602 -46.52859 736.15595 625.0000 -48.77751 -46.89497 1.88254 1.98795 -46.81842 702.47495 630.0000 -48.63773 -46.83355 1.80418 1.99106 -46.79475 744.14268 635.0000 -49.53080 -47.53402 1.99679 1.92034 -47.33299 653.57893 640.0000 -49.40916 -47.86470 1.54445 1.90784 -47.42820 607.26750 645.0000 -49.21814 -47.65164 1.56650 1.83384 -47.99141 529.49705 650.0000 -49.22566 -47.85215 1.37351 1.89285 -47.54224 614.68687 655.0000 -48.43320 -46.43943 1.99378 1.92330 -47.31050 645.97764 660.0000 -49.46962 -47.22753 2.24209 1.98302 -46.85594 692.88618 665.0000 -48.01203 -46.33302 1.67902 2.00409 -46.69558 726.34998 670.0000 -48.51078 -46.57260 1.93817 2.01446 -46.61661 724.01157 675.0000 -49.01996 -46.67574 2.34422 1.96433 -46.99819 635.15076 680.0000 -47.78704 -45.89646 1.89058 2.03440 -46.46481 679.63680 685.0000 -48.29653 -46.26995 2.02658 2.08130 -46.10781 746.76086 690.0000 -48.32425 -46.73893 1.58532 2.02975 -46.50021 680.72760 695.0000 -48.59180 -46.80902 1.78279 1.97232 -46.93740 645.58480 700.0000 -49.01491 -47.10316 1.91175 1.94426 -47.15095 617.38940 705.0000 -48.67001 -46.44673 2.22328 2.01277 -46.62947 733.18097 710.0000 -49.11819 -47.33865 1.77954 1.94347 -47.15700 701.35136 715.0000 -49.16443 -47.70144 1.46299 1.95363 -47.07960 640.58312 720.0000 -49.24777 -48.00748 1.24028 1.86142 -47.78146 564.53193 725.0000 -48.88465 -47.39839 1.48626 1.86488 -47.75515 568.48225 730.0000 -48.45008 -46.37420 2.07588 1.96563 -46.98826 670.10090 735.0000 -48.77764 -46.05428 2.72336 2.01718 -46.59591 702.56452 740.0000 -49.13367 -46.96279 2.17088 2.03787 -46.43843 749.78577 745.0000 -48.56721 -47.17835 1.38886 2.00157 -46.71476 686.42606 750.0000 -47.91762 -46.34437 1.57326 2.00116 -46.71785 680.34629 MELTING PROCESS: loop number 4 T-loop= 752.00000000000000 main_MD> interactions number 4 at Temperature= 752.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -2.16540 1.05030 0.13206 force_rgl> df(natom) 1.38779 -0.84803 1.91381 755.0000 -48.82049 -47.20485 1.61564 2.02868 -46.50835 721.09861 760.0000 -48.21928 -46.06575 2.15353 2.00983 -46.65188 700.55132 765.0000 -49.27159 -46.46970 2.80189 2.00062 -46.72197 733.93855 770.0000 -48.58992 -46.31897 2.27095 2.04845 -46.35791 776.72201 775.0000 -48.26667 -46.17370 2.09297 2.09758 -45.98393 754.22760 780.0000 -49.35753 -47.22763 2.12990 1.99921 -46.73271 732.29368 785.0000 -49.09613 -46.80594 2.29019 1.92578 -47.29161 674.05204 790.0000 -48.03613 -46.07392 1.96221 2.01932 -46.57964 731.68074 795.0000 -49.10904 -47.64277 1.46627 2.08356 -46.09062 817.48629 800.0000 -48.40222 -46.84430 1.55791 1.92392 -47.30575 621.05229 805.0000 -48.95041 -47.28737 1.66304 1.92766 -47.27729 637.23738 810.0000 -47.76895 -45.97579 1.79316 2.00485 -46.68973 716.91614 815.0000 -47.94142 -45.92988 2.01154 2.06185 -46.25591 763.22132 820.0000 -48.09026 -46.21764 1.87262 2.07309 -46.17032 749.73548 825.0000 -48.38814 -46.60280 1.78534 2.03330 -46.47321 750.52441 830.0000 -48.36436 -46.99619 1.36817 2.04464 -46.38688 715.78182 835.0000 -48.41425 -46.98243 1.43182 2.07663 -46.14342 720.76848 840.0000 -49.53452 -47.09340 2.44112 1.99069 -46.79754 652.71173 845.0000 -48.79565 -46.89301 1.90265 1.98126 -46.86933 717.17888 850.0000 -48.41681 -46.74640 1.67041 1.94890 -47.11562 654.53891 855.0000 -48.24352 -46.00498 2.23855 2.08155 -46.10592 753.58974 860.0000 -48.22979 -46.18990 2.03990 2.07563 -46.15099 795.18918 865.0000 -48.48731 -46.20375 2.28355 2.07030 -46.19161 734.92117 870.0000 -49.06351 -46.98715 2.07636 2.04999 -46.34617 721.19290 875.0000 -48.35397 -45.78089 2.57308 2.04517 -46.38287 723.04122 880.0000 -48.63744 -46.16114 2.47630 2.13880 -45.67016 874.46695 885.0000 -47.93432 -44.80866 3.12567 2.11758 -45.83166 800.90664 890.0000 -48.79894 -46.99922 1.79972 2.08954 -46.04509 760.81598 895.0000 -48.19678 -46.17729 2.01949 2.01984 -46.57570 752.87131 900.0000 -48.47021 -46.70018 1.77003 2.01294 -46.62818 758.73938 905.0000 -48.62874 -46.58896 2.03978 2.01064 -46.64572 676.87436 910.0000 -48.81313 -46.63071 2.18242 2.00463 -46.69142 730.91015 915.0000 -48.89433 -47.00780 1.88653 2.02892 -46.50657 743.19465 920.0000 -48.76050 -47.25495 1.50556 1.93762 -47.20150 674.22953 925.0000 -48.84519 -46.68125 2.16395 2.05535 -46.30537 800.68486 930.0000 -48.75348 -46.86581 1.88767 2.00063 -46.72189 692.57631 935.0000 -48.27186 -46.78189 1.48997 1.99826 -46.73992 682.59339 940.0000 -48.16617 -46.51259 1.65358 2.00721 -46.67176 684.62540 945.0000 -48.82999 -46.62177 2.20822 2.03831 -46.43506 764.88357 950.0000 -48.49211 -46.64431 1.84779 2.00416 -46.69499 694.23607 955.0000 -48.82082 -46.37614 2.44467 1.95730 -47.05168 697.58437 960.0000 -48.72361 -46.57356 2.15005 2.04336 -46.39664 749.69769 965.0000 -48.88029 -46.95422 1.92607 1.99301 -46.77984 696.72815 970.0000 -49.04225 -46.61310 2.42916 1.99103 -46.79497 714.77258 975.0000 -47.83831 -46.05262 1.78570 2.01377 -46.62190 730.02034 980.0000 -48.15623 -46.80225 1.35398 2.05085 -46.33960 764.98607 985.0000 -49.09474 -46.71997 2.37477 1.98266 -46.85866 686.75506 990.0000 -48.77131 -46.69577 2.07554 1.96851 -46.96634 704.65771 995.0000 -48.37918 -46.79508 1.58409 2.01590 -46.60569 686.07459 1000.0000 -49.68505 -47.47457 2.21048 1.98197 -46.86394 709.54404 MELTING PROCESS: loop number 5 T-loop= 852.00000000000000 main_MD> interactions number 5 at Temperature= 852.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.39235 0.95974 -0.60194 force_rgl> df(natom) -3.43728 1.09594 0.09364 1005.0000 -48.55920 -46.38030 2.17890 2.01464 -46.61526 764.40670 1010.0000 -47.01043 -44.91233 2.09811 2.16822 -45.44621 924.59770 1015.0000 -47.60273 -45.56640 2.03633 2.16605 -45.46273 841.76277 1020.0000 -48.42820 -46.46695 1.96125 2.07577 -46.14991 708.81475 1025.0000 -48.30013 -46.58300 1.71713 2.05213 -46.32987 764.18682 1030.0000 -48.54778 -46.13027 2.41751 2.05138 -46.33560 789.10877 1035.0000 -47.10329 -45.43516 1.66813 2.10634 -45.91722 851.82182 1040.0000 -48.75870 -46.59960 2.15910 2.08160 -46.10557 810.73329 1045.0000 -48.06006 -46.07135 1.98871 2.08981 -46.04307 792.05078 1050.0000 -47.16183 -45.80470 1.35713 2.11172 -45.87632 751.71098 1055.0000 -47.43469 -45.41163 2.02306 2.12246 -45.79455 810.05489 1060.0000 -47.43645 -44.97599 2.46045 2.22954 -44.97947 945.74648 1065.0000 -47.40707 -45.03820 2.36886 2.21924 -45.05787 891.35777 1070.0000 -48.07322 -45.30812 2.76510 2.10388 -45.93595 740.68226 1075.0000 -47.34548 -45.39124 1.95424 2.22510 -45.01327 900.99753 1080.0000 -48.10639 -45.81771 2.28868 2.16511 -45.46993 883.68733 1085.0000 -47.73590 -45.36529 2.37061 2.12775 -45.75426 890.03428 1090.0000 -48.60949 -45.12360 3.48589 2.25767 -44.76535 934.96548 1095.0000 -48.19822 -46.07767 2.12055 2.19100 -45.27288 910.82543 1100.0000 -47.99811 -45.96898 2.02912 2.09728 -45.98623 768.77825 1105.0000 -47.82960 -45.82916 2.00044 2.09690 -45.98911 786.61104 1110.0000 -46.67619 -44.88525 1.79094 2.14900 -45.59255 810.47458 1115.0000 -47.21315 -44.90679 2.30636 2.27632 -44.62340 935.68129 1120.0000 -47.27095 -44.98092 2.29003 2.27135 -44.66122 978.62905 1125.0000 -46.92132 -43.99816 2.92316 2.28734 -44.53957 956.08710 1130.0000 -47.73377 -44.62060 3.11318 2.34776 -44.07966 1091.13901 1135.0000 -47.36377 -44.32974 3.03403 2.25600 -44.77812 927.05001 1140.0000 -47.61550 -44.31750 3.29800 2.32403 -44.26027 1089.60729 1145.0000 -48.34473 -44.95735 3.38738 2.25572 -44.78019 978.34839 1150.0000 -46.67376 -44.76654 1.90722 2.23500 -44.93793 899.99574 1155.0000 -48.36568 -45.34391 3.02177 2.18879 -45.28970 923.88417 1160.0000 -48.89371 -46.44947 2.44423 2.05368 -46.31808 738.07725 1165.0000 -47.82045 -45.70489 2.11557 2.09120 -46.03250 801.24475 1170.0000 -48.29013 -45.92994 2.36019 2.07728 -46.13844 767.95402 1175.0000 -48.57994 -46.58410 1.99584 2.08274 -46.09689 818.03703 1180.0000 -48.31163 -46.47243 1.83920 2.02690 -46.52193 761.49649 1185.0000 -48.88878 -46.85165 2.03713 2.06292 -46.24774 812.08900 1190.0000 -48.25267 -45.92122 2.33145 2.04217 -46.40569 774.94573 1195.0000 -48.39442 -45.88496 2.50946 2.12836 -45.74961 865.74392 1200.0000 -47.49443 -45.61812 1.87631 2.08010 -46.11699 786.33798 1205.0000 -47.58686 -45.23762 2.34924 2.16485 -45.47191 832.79220 1210.0000 -46.68715 -44.79683 1.89032 2.20433 -45.17135 855.12532 1215.0000 -47.06624 -44.00440 3.06184 2.33918 -44.14496 1059.41593 1220.0000 -47.57209 -45.25706 2.31503 2.26565 -44.70460 969.97714 1225.0000 -47.66174 -44.84100 2.82073 2.18371 -45.32836 835.12947 1230.0000 -47.99647 -46.21337 1.78311 2.17131 -45.42274 863.18968 1235.0000 -47.75718 -45.32403 2.43315 2.12906 -45.74435 854.33811 1240.0000 -48.47385 -45.47655 2.99730 2.12722 -45.75830 807.72662 1245.0000 -47.36487 -45.19628 2.16859 2.19831 -45.21723 865.48838 1250.0000 -47.64768 -45.60452 2.04316 2.15974 -45.51080 872.58229 MELTING PROCESS: loop number 6 T-loop= 952.00000000000000 main_MD> interactions number 6 at Temperature= 952.00000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -4.48690 -1.72650 5.58641 force_rgl> df(natom) -0.39262 -3.03722 -1.55203 1255.0000 -47.58303 -44.56757 3.01545 2.19136 -45.27012 894.95865 1260.0000 -46.51814 -44.54617 1.97197 2.27579 -44.62745 1007.28653 1265.0000 -46.81709 -44.60484 2.21225 2.33912 -44.14538 1023.13569 1270.0000 -46.86247 -44.25769 2.60478 2.30602 -44.39737 989.30375 1275.0000 -47.59017 -44.98154 2.60863 2.25627 -44.77606 900.08788 1280.0000 -47.73411 -44.76400 2.97011 2.29293 -44.49700 992.35467 1285.0000 -46.61239 -44.48644 2.12595 2.27950 -44.59924 989.42609 1290.0000 -47.47777 -44.81959 2.65819 2.32868 -44.22484 1018.80802 1295.0000 -47.92265 -45.53525 2.38740 2.22537 -45.01121 956.09828 1300.0000 -46.88794 -44.42213 2.46581 2.20995 -45.12863 885.98110 1305.0000 -47.43889 -44.85527 2.58362 2.24716 -44.84541 941.61033 1310.0000 -47.75415 -44.80374 2.95041 2.25976 -44.74946 985.50225 1315.0000 -48.14581 -44.67655 3.46925 2.24326 -44.87510 998.35789 1320.0000 -47.35344 -44.88510 2.46835 2.31698 -44.31395 1068.53228 1325.0000 -47.88595 -45.24395 2.64200 2.16763 -45.45073 851.47780 1330.0000 -47.00429 -44.95172 2.05257 2.27073 -44.66596 894.28158 1335.0000 -47.43070 -45.60267 1.82804 2.21410 -45.09703 905.57025 1340.0000 -47.57910 -44.88586 2.69325 2.25443 -44.79004 931.95002 1345.0000 -47.13667 -44.83083 2.30584 2.22211 -45.03606 945.36651 1350.0000 -47.35128 -44.05944 3.29183 2.30320 -44.41879 1012.05562 1355.0000 -46.40484 -43.56568 2.83917 2.37376 -43.88178 1075.60635 1360.0000 -46.47971 -44.34533 2.13437 2.39128 -43.74836 1111.74043 1365.0000 -47.95712 -44.79529 3.16183 2.34999 -44.06266 1065.11476 1370.0000 -47.47646 -44.44836 3.02810 2.35615 -44.01577 1006.10629 1375.0000 -47.27101 -44.37677 2.89423 2.30505 -44.40475 997.48508 1380.0000 -47.94497 -46.23543 1.70954 2.14203 -45.64560 832.33174 1385.0000 -48.12073 -44.86493 3.25580 2.18163 -45.34420 915.08426 1390.0000 -46.91589 -43.54813 3.36776 2.34300 -44.11591 1056.97127 1395.0000 -46.94414 -43.76379 3.18035 2.45006 -43.30097 1184.56155 1400.0000 -47.15343 -44.46205 2.69138 2.36038 -43.98355 1102.31915 1405.0000 -47.76625 -45.25723 2.50903 2.19704 -45.22691 856.33352 1410.0000 -47.61787 -45.01608 2.60179 2.20410 -45.17311 907.91891 1415.0000 -47.30982 -44.68860 2.62121 2.12722 -45.75835 802.74979 1420.0000 -47.56029 -45.41997 2.14032 2.20526 -45.16429 883.71489 1425.0000 -47.26466 -44.50954 2.75512 2.17371 -45.40448 884.26661 1430.0000 -47.12196 -44.68335 2.43861 2.26704 -44.69405 936.34465 1435.0000 -48.60014 -45.71448 2.88566 2.21550 -45.08637 900.19993 1440.0000 -47.46861 -45.72502 1.74358 2.17841 -45.36871 909.06455 1445.0000 -47.22352 -44.26762 2.95591 2.23602 -44.93016 907.78051 1450.0000 -47.80938 -45.39706 2.41231 2.26001 -44.74754 953.47774 1455.0000 -47.77956 -44.86601 2.91355 2.26680 -44.69587 1020.65675 1460.0000 -47.78178 -44.56705 3.21473 2.29089 -44.51248 945.67721 1465.0000 -47.56300 -44.79581 2.76719 2.20721 -45.14946 883.81942 1470.0000 -46.85023 -42.73538 4.11485 2.42564 -43.48686 1138.18149 1475.0000 -46.32909 -43.18183 3.14726 2.55346 -42.51392 1191.22433 1480.0000 -46.24318 -43.21759 3.02560 2.42436 -43.49660 1129.83218 1485.0000 -46.59119 -43.38336 3.20783 2.42939 -43.45829 1119.41853 1490.0000 -47.06843 -44.86250 2.20593 2.39043 -43.75488 1084.19887 1495.0000 -47.82616 -44.70308 3.12308 2.30339 -44.41739 1026.80135 1500.0000 -47.44344 -44.83978 2.60365 2.23447 -44.94200 938.94710 MELTING PROCESS: loop number 7 T-loop= 1052.0000000000000 main_MD> interactions number 7 at Temperature= 1052.0000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.44474 1.79366 -0.28345 force_rgl> df(natom) -2.95928 -0.57092 0.54140 1505.0000 -47.74634 -44.36785 3.37849 2.24050 -44.89607 1013.88437 1510.0000 -46.82212 -43.58705 3.23507 2.38798 -43.77347 1106.50189 1515.0000 -46.36335 -43.24396 3.11940 2.43205 -43.43803 1127.93576 1520.0000 -45.32095 -42.42292 2.89803 2.58146 -42.30077 1370.85472 1525.0000 -46.38843 -43.87895 2.50949 2.47819 -43.08683 1159.37473 1530.0000 -47.10650 -43.88699 3.21951 2.48150 -43.06163 1144.34668 1535.0000 -47.80511 -45.42052 2.38460 2.33397 -44.18460 1107.51671 1540.0000 -47.18982 -44.91084 2.27898 2.22557 -45.00971 925.60864 1545.0000 -46.62889 -43.72377 2.90512 2.33606 -44.16871 1039.12367 1550.0000 -47.02415 -44.24571 2.77843 2.41575 -43.56214 1111.00852 1555.0000 -46.70629 -44.06715 2.63914 2.28037 -44.59258 974.13160 1560.0000 -46.66901 -43.41959 3.24942 2.37538 -43.86938 1075.36189 1565.0000 -47.15613 -43.51756 3.63857 2.36782 -43.92695 1058.81908 1570.0000 -47.22571 -43.53424 3.69147 2.45209 -43.28550 1152.67383 1575.0000 -47.49703 -43.72128 3.77576 2.40391 -43.65226 1208.07800 1580.0000 -46.52934 -42.57156 3.95779 2.42382 -43.50067 1094.75873 1585.0000 -46.08992 -42.56942 3.52050 2.55083 -42.53393 1244.86672 1590.0000 -45.55309 -42.14215 3.41095 2.50415 -42.88924 1243.49378 1595.0000 -45.63182 -43.40153 2.23028 2.51402 -42.81411 1053.79054 1600.0000 -47.21028 -44.50826 2.70201 2.39126 -43.74852 1066.35253 1605.0000 -47.07782 -43.45130 3.62652 2.32755 -44.23348 1013.86640 1610.0000 -47.65148 -45.03248 2.61900 2.30171 -44.43013 950.38674 1615.0000 -46.64658 -44.19923 2.44736 2.20552 -45.16235 919.61392 1620.0000 -47.95056 -44.74542 3.20514 2.28633 -44.54722 1000.78993 1625.0000 -46.97154 -44.53856 2.43298 2.23164 -44.96353 966.80377 1630.0000 -47.06497 -43.62456 3.44041 2.34821 -44.07622 1023.77391 1635.0000 -47.15005 -44.41314 2.73691 2.32527 -44.25083 1054.67883 1640.0000 -46.96104 -43.42117 3.53987 2.36040 -43.98341 1049.48615 1645.0000 -45.85117 -43.44732 2.40385 2.42440 -43.49631 1135.63213 1650.0000 -47.24698 -44.42398 2.82301 2.39837 -43.69443 1061.36246 1655.0000 -47.02089 -43.62381 3.39708 2.35635 -44.01429 1064.02477 1660.0000 -43.93226 -41.71289 2.21937 2.54033 -42.61386 1249.20858 1665.0000 -46.28335 -42.63269 3.65067 2.58756 -42.25439 1263.70908 1670.0000 -45.85258 -42.19199 3.66059 2.47431 -43.11636 1136.03295 1675.0000 -46.92862 -43.31184 3.61679 2.52326 -42.74377 1298.01851 1680.0000 -46.41959 -43.89169 2.52790 2.41369 -43.57780 1162.96715 1685.0000 -45.86579 -43.19845 2.66733 2.41052 -43.60194 1128.67985 1690.0000 -46.74392 -43.59194 3.15198 2.48714 -43.01872 1223.33092 1695.0000 -47.39981 -43.75847 3.64135 2.38611 -43.78776 1103.11328 1700.0000 -46.16539 -43.06981 3.09559 2.40454 -43.64745 1086.87553 1705.0000 -46.00626 -42.90658 3.09968 2.44998 -43.30160 1186.57280 1710.0000 -46.18041 -44.31393 1.86648 2.36316 -43.96245 1093.22250 1715.0000 -46.85687 -43.79265 3.06422 2.46525 -43.18534 1098.39123 1720.0000 -47.95950 -45.01064 2.94886 2.30526 -44.40312 1026.64066 1725.0000 -46.70486 -44.64446 2.06040 2.22150 -45.04067 955.16264 1730.0000 -47.89587 -44.80199 3.09388 2.25057 -44.81938 1039.82837 1735.0000 -47.87277 -44.57372 3.29904 2.21638 -45.07967 989.27089 1740.0000 -48.06238 -44.24426 3.81812 2.28450 -44.56115 1039.00721 1745.0000 -47.83261 -45.06038 2.77223 2.28542 -44.55418 1061.26127 1750.0000 -47.60979 -45.44963 2.16016 2.19789 -45.22039 877.66219 MELTING PROCESS: loop number 8 T-loop= 1152.0000000000000 main_MD> interactions number 8 at Temperature= 1152.0000000000000 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 3.80055 -1.48072 0.70829 force_rgl> df(natom) 3.17768 -1.71910 1.55695 1755.0000 -46.95883 -44.01305 2.94577 2.29107 -44.51112 1018.55283 1760.0000 -45.98658 -43.62943 2.35715 2.43099 -43.44615 1098.19106 1765.0000 -45.69848 -42.50814 3.19034 2.48719 -43.01836 1180.56479 1770.0000 -46.02088 -42.16664 3.85424 2.55621 -42.49298 1252.89863 1775.0000 -47.88404 -44.07681 3.80724 2.52064 -42.76372 1225.33446 1780.0000 -47.26444 -44.43042 2.83402 2.31654 -44.31728 1014.07810 1785.0000 -46.33907 -43.84570 2.49337 2.26587 -44.70300 930.01990 1790.0000 -46.63039 -43.42023 3.21016 2.40259 -43.66226 1115.39324 1795.0000 -46.33335 -43.05184 3.28151 2.45093 -43.29433 1155.15762 1800.0000 -45.83918 -42.09966 3.73952 2.48573 -43.02948 1096.70550 1805.0000 -46.08639 -42.25118 3.83521 2.61709 -42.02958 1263.83648 1810.0000 -45.47120 -41.86043 3.61077 2.60600 -42.11401 1259.79220 1815.0000 -45.60675 -42.37583 3.23092 2.65447 -41.74506 1384.91499 1820.0000 -45.98893 -42.88755 3.10138 2.44885 -43.31020 1156.51385 1825.0000 -48.35127 -45.45381 2.89747 2.35660 -44.01239 1034.89679 1830.0000 -46.38072 -42.44467 3.93605 2.34800 -44.07782 1090.52977 1835.0000 -46.03197 -42.88383 3.14814 2.48307 -43.04970 1173.12168 1840.0000 -46.08739 -42.91278 3.17462 2.43531 -43.41325 1207.88956 1845.0000 -46.01771 -42.92176 3.09595 2.42995 -43.45403 1142.70833 1850.0000 -46.03968 -42.15168 3.88800 2.49566 -42.95388 1176.82384 1855.0000 -45.75570 -41.76465 3.99105 2.63853 -41.86642 1346.54003 1860.0000 -46.32913 -42.21480 4.11433 2.58929 -42.24122 1316.12993 1865.0000 -45.84998 -41.98381 3.86617 2.57035 -42.38536 1319.85692 1870.0000 -46.21285 -43.34807 2.86478 2.50006 -42.92036 1241.29326 1875.0000 -45.61271 -42.63191 2.98080 2.51201 -42.82946 1256.37005 1880.0000 -46.01388 -42.42061 3.59327 2.58807 -42.25047 1262.21627 1885.0000 -45.62369 -42.39199 3.23170 2.51776 -42.78564 1151.97569 1890.0000 -44.79493 -41.81240 2.98253 2.69348 -41.44813 1412.90870 1895.0000 -45.73264 -42.46380 3.26884 2.64142 -41.84438 1333.15629 1900.0000 -45.09700 -42.76100 2.33600 2.55422 -42.50813 1234.44752 1905.0000 -47.47521 -43.99719 3.47802 2.46272 -43.20460 1156.58262 1910.0000 -45.04633 -42.22691 2.81942 2.46961 -43.15218 1195.60586 1915.0000 -46.84001 -43.45439 3.38562 2.51157 -42.83275 1184.88362 1920.0000 -46.49310 -43.75436 2.73875 2.47648 -43.09987 1205.44032 1925.0000 -46.91219 -44.18741 2.72477 2.34246 -44.11997 1026.48018 1930.0000 -47.04894 -43.74756 3.30137 2.34037 -44.13591 1036.35261 1935.0000 -47.37980 -43.58653 3.79328 2.37508 -43.87167 1017.17452 1940.0000 -47.15982 -44.95577 2.20405 2.32305 -44.26774 1070.06097 1945.0000 -47.23338 -44.55517 2.67821 2.31764 -44.30893 1005.42083 1950.0000 -47.32331 -45.10732 2.21598 2.31219 -44.35039 1027.81519 1955.0000 -46.91989 -43.83696 3.08293 2.28829 -44.53229 1004.18801 1960.0000 -47.04399 -44.24792 2.79607 2.37689 -43.85795 1065.36743 1965.0000 -47.03893 -43.56419 3.47474 2.38304 -43.81108 1013.48768 1970.0000 -46.23899 -44.32354 1.91546 2.50035 -42.91814 1135.88608 1975.0000 -46.19656 -42.64323 3.55334 2.44040 -43.37449 1051.06422 1980.0000 -46.36017 -43.54671 2.81346 2.49431 -42.96412 1143.42338 1985.0000 -46.76496 -43.08946 3.67549 2.39889 -43.69044 1158.07227 1990.0000 -47.69439 -44.62683 3.06756 2.35756 -44.00501 1102.99282 1995.0000 -47.91117 -43.81870 4.09247 2.25504 -44.78541 862.72957 2000.0000 -46.82042 -44.41400 2.40642 2.28309 -44.57187 982.29200 main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 52.0908009 [s]. main_MD> Deallocating global variables