main_MD> Reading input file read_input> Process type: growth read_input> Input for metadynamics has been read read_input> Metadynamics has not been chosen. read_input> Reading initial positions from../seed.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 = 13 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> -0.18779741415291248 -7.2309709439152839E-002 -0.33065212796004317 initial drift of cluster / NP1 for coalescence init> 0.32097234152523996 0.46444329609342205 0.22154599519134066 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8596158565290337E-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) 0.00000 0.00000 0.00000 force_rgl> df(natom) 0.00000 4.66620 2.88387 preparo> THERMALIZATION PROCESS AT 301.73544676879908 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -30.034586546084892 0.34204598451045759 -30.376632530595348 3.6899159870043725E-004 preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE main_MD> Time-loop is starting for growth main_MD> Now the computation of EXECUTION TIME starts force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.08466 -0.67414 -0.80208 force_rgl> df(natom) 0.00000 0.00000 0.00000 5.0000 14 0 -29.68092 0.50013 1.98783 -29.75314 310.28769 10.0000 14 0 -30.86575 0.89920 1.94447 -30.00496 712.03764 15.0000 14 0 -31.57792 0.72286 1.68717 -31.49957 419.54431 20.0000 14 0 -31.70167 0.71232 1.65434 -31.69027 371.86672 25.0000 14 0 -31.91330 0.63341 1.63209 -31.81952 336.98155 30.0000 14 0 -31.71786 0.39684 1.61896 -31.89580 305.19781 35.0000 14 0 -31.78610 0.48627 1.65286 -31.69888 359.03081 40.0000 14 0 -31.88253 0.59239 1.62634 -31.85297 323.00104 45.0000 14 0 -32.04812 0.55213 1.59609 -32.02864 284.99767 50.0000 14 0 -31.90963 0.60326 1.61204 -31.93602 320.68157 55.0000 14 0 -31.74780 0.55976 1.61650 -31.91010 332.20126 60.0000 14 0 -31.82209 0.58817 1.64569 -31.74053 350.18615 65.0000 14 0 -31.91815 0.43240 1.61432 -31.92279 285.47392 70.0000 14 0 -31.97494 0.64257 1.62078 -31.88521 341.35725 75.0000 14 0 -31.94319 0.34965 1.61045 -31.94524 290.63961 80.0000 14 0 -31.86679 0.63498 1.64119 -31.76666 370.37489 85.0000 14 0 -31.84981 0.60435 1.62025 -31.88833 313.82809 90.0000 14 0 -32.22484 0.38348 1.60073 -32.00171 301.65232 95.0000 14 0 -31.89485 0.76668 1.60204 -31.99410 301.77065 100.0000 14 0 -31.82867 0.52475 1.63054 -31.82856 350.06908 105.0000 14 0 -32.00958 0.44372 1.61182 -31.93731 310.78538 110.0000 14 0 -32.22969 0.36976 1.58244 -32.10793 261.96931 115.0000 14 0 -32.24941 0.33912 1.57406 -32.15665 268.84887 120.0000 14 0 -32.05430 0.32564 1.56110 -32.23191 233.05186 125.0000 14 0 -31.91480 0.64109 1.60337 -31.98638 293.83403 130.0000 14 0 -32.10887 0.31060 1.60364 -31.98482 293.60822 135.0000 14 0 -31.96090 0.55231 1.61439 -31.92237 325.37428 140.0000 14 0 -32.07633 0.40119 1.59508 -32.03453 278.89544 145.0000 14 0 -32.20361 0.49009 1.57223 -32.16724 246.78224 150.0000 14 0 -32.05791 0.41170 1.58106 -32.11595 267.56395 155.0000 14 0 -31.86855 0.61199 1.58428 -32.09724 274.75943 160.0000 14 0 -31.75518 0.58512 1.62752 -31.84606 343.59297 165.0000 14 0 -31.70296 0.66821 1.64656 -31.73546 355.32959 170.0000 14 0 -31.71836 0.59697 1.70038 -31.42287 458.38427 175.0000 14 0 -31.90764 0.51530 1.63448 -31.80565 322.88748 180.0000 14 0 -32.11179 0.42697 1.61080 -31.94321 310.37307 185.0000 14 0 -31.70299 0.78162 1.62576 -31.85628 316.42688 190.0000 14 0 -31.67331 0.57753 1.65284 -31.69903 371.17862 195.0000 14 0 -31.90357 0.52583 1.65184 -31.70483 357.01773 200.0000 14 0 -31.68270 0.69401 1.64648 -31.73598 352.47593 205.0000 14 0 -31.74921 0.66901 1.65930 -31.66147 384.61372 210.0000 14 0 -31.80544 0.52356 1.64131 -31.76599 359.69734 215.0000 14 0 -31.81041 0.52854 1.63104 -31.82563 383.40380 220.0000 14 0 -32.04876 0.51008 1.61890 -31.89614 329.94884 225.0000 14 0 -31.97273 0.37955 1.59690 -32.02394 262.22833 230.0000 14 0 -31.93782 0.34060 1.60315 -31.98764 257.56633 235.0000 14 0 -31.75330 0.31177 1.62148 -31.88115 298.96201 240.0000 14 0 -31.57540 0.75517 1.65278 -31.69938 353.88914 245.0000 14 0 -31.79863 0.63136 1.62985 -31.83253 343.28176 250.0000 14 0 -31.70341 0.59514 1.64847 -31.72437 373.55153 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 1.56102 3.40860 -0.07332 force_rgl> df(natom) 0.00000 0.00000 0.00000 255.0000 15 0 -31.73913 1.22947 2.06344 -31.69977 423.42357 260.0000 15 0 -33.63506 0.98734 1.88375 -32.79264 665.05921 265.0000 15 0 -34.22924 0.67740 1.70711 -33.86700 472.58708 270.0000 15 0 -34.37938 0.75555 1.64688 -34.23333 366.93205 275.0000 15 0 -34.33228 0.66528 1.62499 -34.36646 324.76374 280.0000 15 0 -34.35706 0.51585 1.62301 -34.37850 324.84748 285.0000 15 0 -34.32932 0.75022 1.63385 -34.31259 334.75876 290.0000 15 0 -34.24787 0.54212 1.64831 -34.22464 357.56334 295.0000 15 0 -33.97462 0.69653 1.68293 -34.01408 423.84695 300.0000 15 0 -34.34907 0.59170 1.64588 -34.23942 348.09395 305.0000 15 0 -34.46025 0.53107 1.59874 -34.52615 268.78949 310.0000 15 0 -34.54020 0.47703 1.58934 -34.58333 262.13650 315.0000 15 0 -34.26670 0.56821 1.62376 -34.37396 321.24916 320.0000 15 0 -34.45780 0.57295 1.62488 -34.36716 336.27615 325.0000 15 0 -34.40977 0.54039 1.60283 -34.50128 288.75539 330.0000 15 0 -34.14977 0.90420 1.63545 -34.30289 348.76383 335.0000 15 0 -34.83658 0.29556 1.60451 -34.49105 298.22655 340.0000 15 0 -34.55598 0.49899 1.58231 -34.62606 254.81138 345.0000 15 0 -34.55972 0.45066 1.58636 -34.60144 259.97496 350.0000 15 0 -34.58513 0.44345 1.60212 -34.50556 283.83181 355.0000 15 0 -34.56605 0.51911 1.59734 -34.53465 278.18928 360.0000 15 0 -34.40794 0.54195 1.60932 -34.46179 306.03951 365.0000 15 0 -34.40200 0.48090 1.61535 -34.42513 302.39171 370.0000 15 0 -33.81611 0.88610 1.66649 -34.11405 395.68160 375.0000 15 0 -34.69762 0.45274 1.65144 -34.20559 352.11137 380.0000 15 0 -34.76539 0.34882 1.56463 -34.73361 223.65542 385.0000 15 0 -34.60162 0.50315 1.56982 -34.70204 225.23159 390.0000 15 0 -34.48171 0.53718 1.59878 -34.52590 281.24523 395.0000 15 0 -34.37967 0.67031 1.63986 -34.27602 348.45628 400.0000 15 0 -34.28299 0.70201 1.62280 -34.37980 328.88570 405.0000 15 0 -34.59096 0.59682 1.62296 -34.37884 332.88888 410.0000 15 0 -34.51623 0.50162 1.59733 -34.53473 287.35417 415.0000 15 0 -34.35857 0.48498 1.62885 -34.34301 328.41844 420.0000 15 0 -34.15940 0.63154 1.65062 -34.21061 385.75380 425.0000 15 0 -34.14052 0.77121 1.66449 -34.12625 388.23681 430.0000 15 0 -34.23464 0.61096 1.64964 -34.21658 363.39280 435.0000 15 0 -34.30577 0.53239 1.64681 -34.23378 366.52730 440.0000 15 0 -34.45329 0.53049 1.62774 -34.34977 316.84622 445.0000 15 0 -34.70180 0.52112 1.59112 -34.57250 277.43403 450.0000 15 0 -34.45096 0.54272 1.60028 -34.51680 296.83670 455.0000 15 0 -34.44770 0.53781 1.61533 -34.42524 317.20114 460.0000 15 0 -34.39569 0.55861 1.63368 -34.31363 342.54735 465.0000 15 0 -34.47361 0.61128 1.62327 -34.37692 331.65797 470.0000 15 0 -34.39985 0.62816 1.59909 -34.52401 287.76333 475.0000 15 0 -34.53561 0.44429 1.60217 -34.50530 280.00461 480.0000 15 0 -34.47232 0.57110 1.60882 -34.46486 307.76948 485.0000 15 0 -34.23318 0.66936 1.64201 -34.26294 345.91662 490.0000 15 0 -34.34781 0.48094 1.63131 -34.32803 323.96394 495.0000 15 0 -34.49226 0.50948 1.61145 -34.44882 298.68744 500.0000 15 0 -34.50821 0.53510 1.59102 -34.57312 270.54666 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -2.64537 -1.77327 -0.11240 force_rgl> df(natom) 0.00000 0.00000 0.00000 505.0000 16 0 -34.36975 1.56859 2.01677 -34.39433 322.45868 510.0000 16 0 -35.90198 1.00214 1.87597 -35.28835 691.43024 515.0000 16 0 -36.57966 0.62819 1.74896 -36.09483 486.74988 520.0000 16 0 -36.74216 0.71636 1.65205 -36.71011 374.50102 525.0000 16 0 -36.91067 0.75726 1.64380 -36.76253 333.17610 530.0000 16 0 -36.86480 0.62723 1.62476 -36.88344 316.49311 535.0000 16 0 -36.84358 0.65798 1.63217 -36.83639 333.10001 540.0000 16 0 -36.85462 0.58117 1.64240 -36.77140 337.97015 545.0000 16 0 -36.55932 0.66637 1.62981 -36.85134 322.43370 550.0000 16 0 -36.79090 0.59346 1.63066 -36.84595 316.60131 555.0000 16 0 -36.77151 0.67848 1.63895 -36.79330 325.41412 560.0000 16 0 -36.90867 0.65050 1.62689 -36.86989 309.51737 565.0000 16 0 -36.92659 0.71853 1.60583 -37.00364 277.12277 570.0000 16 0 -36.73892 0.86821 1.61881 -36.92118 299.47763 575.0000 16 0 -37.09236 0.60534 1.61186 -36.96531 299.58257 580.0000 16 0 -36.79747 0.69108 1.59037 -37.10176 260.06420 585.0000 16 0 -36.70384 0.55712 1.65678 -36.68007 360.00525 590.0000 16 0 -36.76727 0.66559 1.64971 -36.72497 339.68445 595.0000 16 0 -36.47551 0.82434 1.67490 -36.56504 400.48892 600.0000 16 0 -36.51495 0.62262 1.69106 -36.46247 410.97886 605.0000 16 0 -36.83520 0.66806 1.66485 -36.62883 359.66819 610.0000 16 0 -36.83717 0.62796 1.64599 -36.74861 332.16855 615.0000 16 0 -36.55073 0.64281 1.66292 -36.64111 369.82728 620.0000 16 0 -36.85816 0.65654 1.64909 -36.72895 342.55709 625.0000 16 0 -36.87372 0.65433 1.62769 -36.86480 302.84853 630.0000 16 0 -36.94708 0.52805 1.61076 -36.97230 291.89439 635.0000 16 0 -36.97081 0.58754 1.61641 -36.93641 303.93682 640.0000 16 0 -37.18403 0.44400 1.59879 -37.04829 275.59980 645.0000 16 0 -37.12651 0.52408 1.58771 -37.11865 262.27130 650.0000 16 0 -36.75551 0.63355 1.60446 -37.01230 278.06986 655.0000 16 0 -36.78629 0.64897 1.65651 -36.68181 357.53146 660.0000 16 0 -36.83872 0.73261 1.64357 -36.76399 347.97732 665.0000 16 0 -36.99911 0.64601 1.62077 -36.90875 313.16147 670.0000 16 0 -37.13370 0.40253 1.58609 -37.12894 250.42729 675.0000 16 0 -36.66140 0.77272 1.61553 -36.94201 290.16584 680.0000 16 0 -36.66151 0.84045 1.64547 -36.75190 344.72422 685.0000 16 0 -36.80249 0.46823 1.65556 -36.68787 369.25359 690.0000 16 0 -36.78681 0.71273 1.62770 -36.86473 320.69718 695.0000 16 0 -36.45138 0.84994 1.65053 -36.71981 352.30675 700.0000 16 0 -37.04000 0.53567 1.64163 -36.77628 331.58454 705.0000 16 0 -37.04427 0.57685 1.59678 -37.06108 276.76745 710.0000 16 0 -37.37920 0.33816 1.57059 -37.22735 225.72194 715.0000 16 0 -37.01272 0.57601 1.56717 -37.24911 209.86426 720.0000 16 0 -36.81597 0.70530 1.62816 -36.86185 315.39438 725.0000 16 0 -37.20619 0.53492 1.62284 -36.89559 311.08760 730.0000 16 0 -36.85311 0.63394 1.61265 -36.96031 296.70507 735.0000 16 0 -36.87354 0.51868 1.63361 -36.82723 340.44298 740.0000 16 0 -37.09324 0.53140 1.61358 -36.95438 286.71187 745.0000 16 0 -37.05130 0.56256 1.60187 -37.02874 286.13960 750.0000 16 0 -36.82765 0.68881 1.62926 -36.85483 322.65388 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 4.04745 1.40698 -1.29998 force_rgl> df(natom) 0.00000 0.00000 0.00000 755.0000 17 0 -36.47761 1.76128 2.03582 -36.69020 379.93839 760.0000 17 0 -38.04630 1.23089 1.91386 -37.49655 639.17397 765.0000 17 0 -38.86550 0.88047 1.76091 -38.50778 462.12667 770.0000 17 0 -38.71839 1.22536 1.73142 -38.70274 468.12554 775.0000 17 0 -39.29548 0.71665 1.68156 -39.03236 388.93983 780.0000 17 0 -39.10921 0.55849 1.66265 -39.15738 335.72086 785.0000 17 0 -39.19519 0.70874 1.66175 -39.16338 333.78805 790.0000 17 0 -39.27682 0.76820 1.65496 -39.20828 323.89777 795.0000 17 0 -39.09371 0.66789 1.66900 -39.11545 355.48551 800.0000 17 0 -39.30792 0.75020 1.64058 -39.30330 331.67708 805.0000 17 0 -39.23145 0.93377 1.64352 -39.28391 325.68506 810.0000 17 0 -38.82657 0.69870 1.69770 -38.92568 390.33581 815.0000 17 0 -39.20760 0.80105 1.69070 -38.97196 393.26129 820.0000 17 0 -39.05821 0.61336 1.66060 -39.17093 349.96561 825.0000 17 0 -39.10854 0.74232 1.66808 -39.12151 356.62783 830.0000 17 0 -39.27627 0.60450 1.64206 -39.29352 315.26532 835.0000 17 0 -39.58545 0.42844 1.63793 -39.32083 318.01184 840.0000 17 0 -39.49777 0.55731 1.62437 -39.41051 297.00103 845.0000 17 0 -39.58404 0.61974 1.62037 -39.43695 297.28079 850.0000 17 0 -39.49843 0.43380 1.61825 -39.45095 292.07663 855.0000 17 0 -39.34020 0.55752 1.63142 -39.36388 316.58949 860.0000 17 0 -39.04560 0.76448 1.66844 -39.11912 368.71650 865.0000 17 0 -38.82079 0.85560 1.69552 -38.94008 403.14970 870.0000 17 0 -38.90359 1.02365 1.72454 -38.74821 422.03266 875.0000 17 0 -39.41003 0.76907 1.67363 -39.08479 387.27143 880.0000 17 0 -39.48134 0.68878 1.61094 -39.49930 285.72913 885.0000 17 0 -39.37582 0.69121 1.61081 -39.50016 275.43859 890.0000 17 0 -39.24024 0.74911 1.65283 -39.22236 342.58565 895.0000 17 0 -39.12680 0.87095 1.64003 -39.30696 319.86149 900.0000 17 0 -39.23591 0.90353 1.65160 -39.23049 342.91171 905.0000 17 0 -39.13026 0.88065 1.66606 -39.13489 359.24956 910.0000 17 0 -39.14698 0.78506 1.66945 -39.11242 376.23930 915.0000 17 0 -39.17208 0.64164 1.65531 -39.20593 344.51974 920.0000 17 0 -39.08304 0.84999 1.65582 -39.20260 338.17279 925.0000 17 0 -39.06624 0.76285 1.65540 -39.20537 350.91224 930.0000 17 0 -39.67914 0.53775 1.62812 -39.38571 309.78726 935.0000 17 0 -39.34685 0.58193 1.62202 -39.42603 294.48866 940.0000 17 0 -39.47354 0.67763 1.64738 -39.25836 329.82833 945.0000 17 0 -39.47941 0.66041 1.62679 -39.39450 306.26905 950.0000 17 0 -39.49205 0.45533 1.61637 -39.46340 284.53970 955.0000 17 0 -39.62435 0.61660 1.60908 -39.51156 271.47672 960.0000 17 0 -39.36413 0.59230 1.60887 -39.51300 272.12059 965.0000 17 0 -39.23737 0.76099 1.62954 -39.37629 342.21042 970.0000 17 0 -39.37916 0.65278 1.65068 -39.23654 352.58331 975.0000 17 0 -39.09720 0.87753 1.65775 -39.18982 351.10659 980.0000 17 0 -39.30129 0.93585 1.66657 -39.13149 377.10543 985.0000 17 0 -39.48681 0.56048 1.62196 -39.42645 291.84609 990.0000 17 0 -39.17608 0.80364 1.62052 -39.43594 292.45721 995.0000 17 0 -39.50222 0.72479 1.65551 -39.20462 357.84475 1000.0000 17 0 -39.59536 0.49695 1.63466 -39.34243 317.16220 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -0.25193 1.25117 2.46640 force_rgl> df(natom) 0.00000 0.00000 0.00000 1005.0000 18 0 -39.43900 0.56491 1.98872 -39.44091 281.02860 1010.0000 18 0 -40.59664 1.42354 1.93667 -39.79838 567.82575 1015.0000 18 0 -41.14912 0.94249 1.77523 -40.90719 476.22324 1020.0000 18 0 -41.82019 0.70066 1.66979 -41.63141 337.04556 1025.0000 18 0 -41.60697 0.69169 1.65867 -41.70778 337.57594 1030.0000 18 0 -41.28833 1.03599 1.68455 -41.53003 360.60530 1035.0000 18 0 -41.26095 1.01139 1.73508 -41.18295 415.88397 1040.0000 18 0 -41.46811 0.70369 1.67304 -41.60911 341.26923 1045.0000 18 0 -41.53872 0.84725 1.69086 -41.48668 373.10609 1050.0000 18 0 -41.24370 0.80005 1.69398 -41.46523 378.68645 1055.0000 18 0 -41.73968 0.60595 1.67046 -41.62677 329.29332 1060.0000 18 0 -41.69223 0.65377 1.65817 -41.71124 331.40311 1065.0000 18 0 -41.72599 0.73071 1.65585 -41.72713 322.11164 1070.0000 18 0 -41.86100 0.54828 1.65412 -41.73905 318.40166 1075.0000 18 0 -42.08280 0.53475 1.62525 -41.93729 277.78897 1080.0000 18 0 -41.59805 0.72434 1.63035 -41.90227 272.18683 1085.0000 18 0 -41.63231 0.71536 1.66659 -41.65341 346.92102 1090.0000 18 0 -41.15965 0.87674 1.70608 -41.38217 393.53114 1095.0000 18 0 -41.70435 0.80276 1.68038 -41.55868 353.43807 1100.0000 18 0 -41.66335 0.68387 1.66458 -41.66721 335.32783 1105.0000 18 0 -41.39592 0.80624 1.68064 -41.55687 383.08054 1110.0000 18 0 -41.48075 0.62954 1.70180 -41.41159 398.92738 1115.0000 18 0 -41.39696 0.97016 1.68185 -41.54856 371.00425 1120.0000 18 0 -41.59502 0.80259 1.70817 -41.36783 416.22370 1125.0000 18 0 -41.59576 0.65083 1.69218 -41.47761 364.09072 1130.0000 18 0 -41.42088 0.84135 1.68832 -41.50412 356.95076 1135.0000 18 0 -41.17449 1.17433 1.71836 -41.29785 405.24731 1140.0000 18 0 -41.60846 0.70257 1.70653 -41.37904 401.37795 1145.0000 18 0 -41.44780 0.82450 1.66541 -41.66150 340.04949 1150.0000 18 0 -41.51086 0.94450 1.68686 -41.51419 372.30814 1155.0000 18 0 -41.61377 0.82030 1.66688 -41.65141 343.55311 1160.0000 18 0 -42.04160 0.52016 1.63440 -41.87449 278.07342 1165.0000 18 0 -41.85596 0.83475 1.63771 -41.85173 293.49168 1170.0000 18 0 -41.58518 0.76778 1.65734 -41.71693 317.01522 1175.0000 18 0 -41.49188 1.02087 1.67429 -41.60050 357.84070 1180.0000 18 0 -41.91993 0.49646 1.66446 -41.66799 336.21934 1185.0000 18 0 -41.94757 0.58980 1.61979 -41.97479 274.18189 1190.0000 18 0 -41.84779 0.56978 1.63363 -41.87975 297.07905 1195.0000 18 0 -41.87184 0.68715 1.64534 -41.79937 318.64257 1200.0000 18 0 -41.89302 0.47267 1.61767 -41.98937 275.22850 1205.0000 18 0 -41.96244 0.61132 1.64379 -41.80996 314.38891 1210.0000 18 0 -41.83998 0.62892 1.62072 -41.96840 267.15099 1215.0000 18 0 -42.13900 0.45311 1.63024 -41.90303 287.01430 1220.0000 18 0 -41.84412 0.68415 1.60504 -42.07612 245.88236 1225.0000 18 0 -41.54291 0.69177 1.67121 -41.62164 327.65276 1230.0000 18 0 -41.64913 0.83115 1.68908 -41.49891 376.10356 1235.0000 18 0 -41.67279 0.73841 1.67743 -41.57891 347.26476 1240.0000 18 0 -41.95711 0.64582 1.64643 -41.79185 304.00281 1245.0000 18 0 -41.69326 0.60540 1.63346 -41.88095 284.63587 1250.0000 18 0 -41.61229 0.85818 1.68333 -41.53839 353.86899 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.48733 0.05369 -1.23708 force_rgl> df(natom) 0.00000 0.00000 0.00000 1255.0000 19 0 -42.02288 1.55206 2.00614 -41.76555 335.35906 1260.0000 19 0 -42.93819 1.10757 1.89649 -42.54631 598.65153 1265.0000 19 0 -43.20033 0.84794 1.82087 -43.08471 510.07548 1270.0000 19 0 -43.79580 1.09672 1.76213 -43.50299 489.36629 1275.0000 19 0 -44.37140 0.92392 1.65821 -44.24293 373.25955 1280.0000 19 0 -44.58910 0.61799 1.62900 -44.45094 322.78288 1285.0000 19 0 -44.75819 0.63394 1.59044 -44.72547 274.18909 1290.0000 19 0 -44.42454 0.77710 1.61153 -44.57532 295.48831 1295.0000 19 0 -44.49384 0.61883 1.62866 -44.45334 319.47643 1300.0000 19 0 -44.23197 0.71618 1.61455 -44.55380 297.94925 1305.0000 19 0 -44.25088 0.53544 1.69148 -44.00605 414.07105 1310.0000 19 0 -44.30082 0.87011 1.64273 -44.35317 349.04726 1315.0000 19 0 -44.36868 0.69541 1.64396 -44.34443 342.38299 1320.0000 19 0 -44.75962 0.40253 1.60851 -44.59679 291.52346 1325.0000 19 0 -44.90230 0.61706 1.61309 -44.56420 297.56687 1330.0000 19 0 -44.93553 0.54792 1.58037 -44.79720 249.31887 1335.0000 19 0 -44.20087 0.93157 1.63728 -44.39197 340.52524 1340.0000 19 0 -44.25373 0.97759 1.66743 -44.17726 395.94701 1345.0000 19 0 -44.62239 0.75389 1.61892 -44.52268 305.70681 1350.0000 19 0 -44.83727 0.52806 1.57871 -44.80901 248.64279 1355.0000 19 0 -44.39598 0.77648 1.58904 -44.73546 268.16249 1360.0000 19 0 -44.17515 1.00074 1.64642 -44.32687 347.95192 1365.0000 19 0 -44.51851 0.77658 1.64678 -44.32434 351.27257 1370.0000 19 0 -44.46520 0.69038 1.60274 -44.63787 282.31922 1375.0000 19 0 -44.40752 0.97800 1.64148 -44.36208 340.64805 1380.0000 19 0 -44.39731 0.88742 1.62000 -44.51498 305.68959 1385.0000 19 0 -44.65373 0.63361 1.58091 -44.79331 244.62539 1390.0000 19 0 -44.53711 0.66762 1.61565 -44.54594 301.36696 1395.0000 19 0 -44.18989 1.01903 1.64795 -44.31601 352.65817 1400.0000 19 0 -44.41749 0.83322 1.64735 -44.32028 357.77939 1405.0000 19 0 -44.25544 1.10537 1.63777 -44.38851 344.76640 1410.0000 19 0 -44.55060 0.60483 1.61928 -44.52013 304.40162 1415.0000 19 0 -44.76325 0.59956 1.59585 -44.68693 269.86325 1420.0000 19 0 -44.75153 0.65131 1.59975 -44.65916 276.08626 1425.0000 19 0 -44.56913 0.74918 1.59364 -44.70270 276.07978 1430.0000 19 0 -44.52336 0.50715 1.60916 -44.59216 299.50397 1435.0000 19 0 -44.55550 0.63958 1.60864 -44.59589 291.50219 1440.0000 19 0 -44.34189 0.80005 1.61567 -44.54580 310.97621 1445.0000 19 0 -44.34574 0.82132 1.62213 -44.49981 306.98174 1450.0000 19 0 -44.61111 0.69708 1.61280 -44.56628 304.49710 1455.0000 19 0 -44.41026 0.82212 1.61486 -44.55162 301.13085 1460.0000 19 0 -44.53336 0.83297 1.62092 -44.50846 311.71450 1465.0000 19 0 -44.19180 1.06306 1.63945 -44.37648 334.45204 1470.0000 19 0 -44.34084 0.81877 1.63174 -44.43138 325.41108 1475.0000 19 0 -44.48269 0.68085 1.63600 -44.40108 332.56764 1480.0000 19 0 -44.72996 0.74238 1.62249 -44.49724 309.19927 1485.0000 19 0 -44.34162 0.77531 1.62454 -44.48271 334.38305 1490.0000 19 0 -44.62629 0.73775 1.61247 -44.56866 315.39841 1495.0000 19 0 -44.65703 0.63950 1.60110 -44.64960 289.56054 1500.0000 19 0 -44.55759 0.57836 1.61192 -44.57254 298.57495 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.73620 2.46448 -0.15718 force_rgl> df(natom) 0.00000 0.00000 0.00000 1505.0000 20 0 -44.57990 0.77634 1.95630 -44.58583 296.21956 1510.0000 20 0 -45.99421 1.23508 1.86062 -45.29086 545.12614 1515.0000 20 0 -46.27559 0.90830 1.72291 -46.30548 415.74061 1520.0000 20 0 -46.79278 0.77555 1.68673 -46.57210 367.46363 1525.0000 20 0 -46.96728 0.74121 1.63255 -46.97126 293.23620 1530.0000 20 0 -46.82419 0.48888 1.66555 -46.72812 351.71308 1535.0000 20 0 -46.73893 0.78006 1.65004 -46.84237 337.18166 1540.0000 20 0 -47.04570 0.58150 1.63596 -46.94613 300.73580 1545.0000 20 0 -46.96837 0.76210 1.64389 -46.88775 324.18739 1550.0000 20 0 -47.04126 0.83763 1.62572 -47.02156 292.19228 1555.0000 20 0 -47.19841 0.59067 1.63444 -46.95738 296.04638 1560.0000 20 0 -46.76250 0.95977 1.63294 -46.96842 298.71634 1565.0000 20 0 -46.88521 0.57712 1.63926 -46.92184 307.64861 1570.0000 20 0 -46.96677 0.69237 1.65098 -46.83545 323.38748 1575.0000 20 0 -47.01288 0.79533 1.63133 -46.98027 295.07403 1580.0000 20 0 -47.05412 0.89157 1.62636 -47.01691 298.52876 1585.0000 20 0 -46.85013 0.72456 1.63278 -46.96956 293.87804 1590.0000 20 0 -47.06803 0.59490 1.63418 -46.95927 296.43946 1595.0000 20 0 -46.79639 0.72362 1.64790 -46.85814 312.92866 1600.0000 20 0 -46.76819 0.78947 1.66383 -46.74076 334.87643 1605.0000 20 0 -46.66878 0.76558 1.65857 -46.77958 329.25913 1610.0000 20 0 -46.81045 0.81864 1.65429 -46.81109 314.57843 1615.0000 20 0 -46.83712 0.79214 1.65983 -46.77028 333.05984 1620.0000 20 0 -46.54906 0.96602 1.66488 -46.73309 339.32509 1625.0000 20 0 -46.49141 0.93100 1.69839 -46.48617 397.70716 1630.0000 20 0 -46.71975 0.73280 1.68303 -46.59930 378.85810 1635.0000 20 0 -46.55811 0.88997 1.68357 -46.59533 358.14879 1640.0000 20 0 -46.72862 0.69845 1.67625 -46.64930 328.01273 1645.0000 20 0 -46.62406 0.86475 1.67357 -46.66905 337.93728 1650.0000 20 0 -46.72829 0.52671 1.69318 -46.52457 382.85450 1655.0000 20 0 -47.01728 0.60248 1.64492 -46.88014 308.29348 1660.0000 20 0 -47.22278 0.62776 1.61394 -47.10836 263.93852 1665.0000 20 0 -46.69579 0.84072 1.62831 -47.00250 291.94506 1670.0000 20 0 -46.59526 0.70081 1.66253 -46.75035 336.38835 1675.0000 20 0 -46.78217 0.59390 1.67424 -46.66412 353.03647 1680.0000 20 0 -46.79615 0.57396 1.64914 -46.84903 305.50728 1685.0000 20 0 -46.65832 0.75048 1.68700 -46.57005 361.55691 1690.0000 20 0 -46.73074 1.01478 1.66943 -46.69950 341.83441 1695.0000 20 0 -46.84567 0.61017 1.66267 -46.74931 318.64305 1700.0000 20 0 -47.16433 0.53944 1.63984 -46.91754 303.15553 1705.0000 20 0 -46.67287 0.82554 1.63355 -46.96394 289.94933 1710.0000 20 0 -46.79958 0.73798 1.64907 -46.84956 318.06243 1715.0000 20 0 -47.03966 0.63197 1.64256 -46.89754 295.72582 1720.0000 20 0 -46.92451 0.86774 1.62300 -47.04161 267.78981 1725.0000 20 0 -46.75262 0.75069 1.65771 -46.78590 336.23168 1730.0000 20 0 -46.53349 0.89893 1.68282 -46.60088 372.90865 1735.0000 20 0 -46.44959 0.94345 1.70035 -46.47172 385.34404 1740.0000 20 0 -46.67847 0.75741 1.67716 -46.64255 348.88847 1745.0000 20 0 -46.68225 1.06254 1.68362 -46.59499 360.79664 1750.0000 20 0 -47.05394 0.68497 1.63463 -46.95598 291.34818 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 1.18800 0.07946 -0.34856 force_rgl> df(natom) 0.00000 0.00000 0.00000 1755.0000 21 0 -46.76735 0.72816 1.98526 -46.83884 310.83292 1760.0000 21 0 -48.50726 1.53245 1.87093 -47.70912 555.96049 1765.0000 21 0 -49.10087 0.83732 1.72688 -48.80555 411.47564 1770.0000 21 0 -49.56595 0.74781 1.64793 -49.40654 294.82755 1775.0000 21 0 -49.08123 0.69128 1.65750 -49.33363 318.46023 1780.0000 21 0 -49.10676 0.92348 1.68759 -49.10466 346.71890 1785.0000 21 0 -49.12238 0.92016 1.67897 -49.17027 347.05381 1790.0000 21 0 -49.51017 0.86744 1.65649 -49.34132 314.50415 1795.0000 21 0 -49.41516 0.73891 1.63946 -49.47101 292.00073 1800.0000 21 0 -49.35031 0.75754 1.65110 -49.38235 309.18276 1805.0000 21 0 -49.44482 0.94041 1.65286 -49.36902 313.39922 1810.0000 21 0 -49.61620 0.69531 1.63161 -49.53070 293.34197 1815.0000 21 0 -49.57175 0.76686 1.64709 -49.41292 295.56558 1820.0000 21 0 -49.37674 0.74358 1.64921 -49.39680 308.35651 1825.0000 21 0 -49.22205 0.65054 1.69044 -49.08294 361.78084 1830.0000 21 0 -49.65140 0.69515 1.63301 -49.52006 282.52907 1835.0000 21 0 -49.71720 0.61447 1.62476 -49.58285 274.69009 1840.0000 21 0 -49.21464 0.75146 1.63154 -49.53127 279.56475 1845.0000 21 0 -48.98949 1.20832 1.69358 -49.05901 373.17409 1850.0000 21 0 -48.81796 1.08682 1.71448 -48.89995 404.71732 1855.0000 21 0 -48.93069 1.27442 1.71048 -48.93043 408.82616 1860.0000 21 0 -49.09400 0.91427 1.69205 -49.07072 370.79325 1865.0000 21 0 -49.20024 0.81159 1.69268 -49.06591 345.23570 1870.0000 21 0 -49.71565 0.73831 1.65329 -49.36573 299.29759 1875.0000 21 0 -49.56452 0.62007 1.61852 -49.63041 261.91926 1880.0000 21 0 -49.65932 0.60083 1.62755 -49.56161 279.09324 1885.0000 21 0 -49.36496 0.66562 1.62848 -49.55456 282.56546 1890.0000 21 0 -49.03857 0.96057 1.67935 -49.16738 337.04023 1895.0000 21 0 -48.92800 1.05080 1.68443 -49.12867 338.67635 1900.0000 21 0 -49.21039 0.82961 1.68367 -49.13449 347.94947 1905.0000 21 0 -49.24441 0.92392 1.68167 -49.14967 352.27507 1910.0000 21 0 -49.41864 0.83254 1.66662 -49.26424 330.85039 1915.0000 21 0 -49.46528 0.76938 1.63775 -49.48400 285.46460 1920.0000 21 0 -49.27178 0.74833 1.64862 -49.40124 317.04419 1925.0000 21 0 -49.16509 0.99489 1.68195 -49.14757 345.12217 1930.0000 21 0 -49.22089 0.66418 1.67877 -49.17177 334.00365 1935.0000 21 0 -49.37239 0.75674 1.65245 -49.37209 307.96820 1940.0000 21 0 -49.35136 0.77972 1.66228 -49.29730 336.01767 1945.0000 21 0 -49.45813 0.71056 1.66616 -49.26777 331.56865 1950.0000 21 0 -49.27415 0.88445 1.64715 -49.41244 300.74243 1955.0000 21 0 -49.00477 1.00536 1.69043 -49.08304 376.75374 1960.0000 21 0 -49.07683 1.05361 1.69208 -49.07046 354.19095 1965.0000 21 0 -49.21258 0.91704 1.67630 -49.19060 306.25869 1970.0000 21 0 -48.81621 0.98028 1.68967 -49.08881 363.63897 1975.0000 21 0 -49.39567 0.84976 1.67959 -49.16551 356.33310 1980.0000 21 0 -49.22279 0.86811 1.65194 -49.37596 310.13994 1985.0000 21 0 -49.26119 0.88386 1.66284 -49.29301 308.81306 1990.0000 21 0 -49.05997 0.89740 1.68669 -49.11149 353.04285 1995.0000 21 0 -48.96630 1.12842 1.70260 -48.99036 364.33341 2000.0000 21 0 -49.53201 0.67800 1.66917 -49.24481 334.63436 main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 23.9868384 [s]. main_MD> Deallocating global variables