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: 150 main_MD> Size of nv and nvoiz: 16 1600 main_MD> Size of nv and nvoiz: 16 1600 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 = 16 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> 0.14160910866603216 7.2760212100439828E-002 -0.27572795104222192 initial drift of cluster / NP1 for coalescence init> 0.47210193855839289 0.40714409844045824 0.27800810784800767 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 303.60637567937596 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -30.045371942864332 0.36223467075618809 -30.407606613620519 3.6774386012987847E-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) -0.11280 1.82887 1.34160 force_rgl> df(natom) 0.00000 0.00000 0.00000 5.0000 14 0 -29.76244 0.63209 1.95904 -29.92034 260.79820 10.0000 14 0 -30.38561 1.66873 1.93891 -30.03728 790.99705 15.0000 14 0 -30.81995 1.06976 1.83257 -30.65501 674.64161 20.0000 14 0 -31.67198 0.64820 1.71867 -31.31662 485.67855 25.0000 14 0 -31.60802 0.90030 1.67801 -31.55281 420.44216 30.0000 14 0 -31.48149 0.75394 1.69032 -31.48132 446.44643 35.0000 14 0 -31.74470 0.62337 1.67207 -31.58730 432.40981 40.0000 14 0 -32.03701 0.45228 1.63190 -31.82065 352.47197 45.0000 14 0 -31.89534 0.54092 1.60710 -31.96467 305.39923 50.0000 14 0 -31.88771 0.49592 1.61440 -31.92229 306.33079 55.0000 14 0 -31.77315 0.60853 1.62283 -31.87332 303.77947 60.0000 14 0 -31.92068 0.62388 1.64908 -31.72087 388.43090 65.0000 14 0 -31.93494 0.53258 1.60262 -31.99070 281.34415 70.0000 14 0 -31.66153 0.59473 1.64072 -31.76940 350.46787 75.0000 14 0 -31.87025 0.62416 1.63067 -31.82778 345.21697 80.0000 14 0 -31.88070 0.52753 1.62437 -31.86439 330.98399 85.0000 14 0 -31.88266 0.57014 1.63795 -31.78553 363.99771 90.0000 14 0 -31.80300 0.59297 1.65061 -31.71197 379.61890 95.0000 14 0 -31.94669 0.44940 1.61914 -31.89479 296.08123 100.0000 14 0 -31.84667 0.48468 1.65182 -31.70491 349.23376 105.0000 14 0 -31.99042 0.40093 1.62409 -31.86600 315.27031 110.0000 14 0 -32.02844 0.46983 1.62990 -31.83225 344.97029 115.0000 14 0 -31.95627 0.44021 1.61170 -31.93799 302.12896 120.0000 14 0 -32.17036 0.32465 1.60593 -31.97151 285.11639 125.0000 14 0 -31.66839 0.66820 1.61782 -31.90246 308.55652 130.0000 14 0 -31.87186 0.55125 1.61619 -31.91189 332.24095 135.0000 14 0 -31.79746 0.47124 1.63084 -31.82682 360.47270 140.0000 14 0 -31.86467 0.43490 1.61529 -31.91711 323.49690 145.0000 14 0 -31.83350 0.59393 1.61698 -31.90729 328.75195 150.0000 14 0 -31.74269 0.59599 1.65911 -31.66259 372.18746 155.0000 14 0 -31.92293 0.57262 1.62954 -31.83436 332.77190 160.0000 14 0 -31.95114 0.54001 1.62677 -31.85046 313.95480 165.0000 14 0 -31.77348 0.52251 1.63511 -31.80201 341.95260 170.0000 14 0 -31.86184 0.51655 1.61734 -31.90523 301.04244 175.0000 14 0 -31.50822 0.73630 1.66227 -31.64424 380.38366 180.0000 14 0 -31.73781 0.63665 1.67520 -31.56914 406.51789 185.0000 14 0 -31.75768 0.48996 1.62809 -31.84277 297.66524 190.0000 14 0 -32.04824 0.56332 1.60997 -31.94801 292.64955 195.0000 14 0 -32.04722 0.34424 1.60856 -31.95624 306.68541 200.0000 14 0 -31.97032 0.37456 1.61055 -31.94465 300.21419 205.0000 14 0 -31.96472 0.42436 1.60679 -31.96649 291.69632 210.0000 14 0 -31.82436 0.61987 1.62387 -31.86728 332.56353 215.0000 14 0 -32.05123 0.57424 1.61299 -31.93051 318.24273 220.0000 14 0 -31.78037 0.47093 1.64480 -31.74570 347.92966 225.0000 14 0 -31.59786 0.78088 1.65926 -31.66173 394.60792 230.0000 14 0 -31.93692 0.67845 1.64039 -31.77132 373.48809 235.0000 14 0 -31.72095 0.51208 1.63093 -31.82629 354.12213 240.0000 14 0 -31.65597 0.75592 1.65102 -31.70956 401.86415 245.0000 14 0 -31.88964 0.63251 1.61866 -31.89755 328.67394 250.0000 14 0 -31.85626 0.57653 1.60699 -31.96533 299.80053 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -0.54859 1.21603 -3.50461 force_rgl> df(natom) 0.00000 0.00000 0.00000 255.0000 15 0 -31.95408 1.18606 2.07134 -31.65170 461.73595 260.0000 15 0 -33.63034 0.92944 1.82956 -33.12226 619.18507 265.0000 15 0 -34.31388 0.69943 1.68378 -34.00891 406.05154 270.0000 15 0 -34.42262 0.57516 1.62636 -34.35813 329.41942 275.0000 15 0 -34.42858 0.51702 1.61882 -34.40404 321.03241 280.0000 15 0 -34.46376 0.44678 1.60580 -34.48319 300.89236 285.0000 15 0 -34.44294 0.59768 1.60759 -34.47234 306.01134 290.0000 15 0 -34.42565 0.52958 1.61059 -34.45405 311.91309 295.0000 15 0 -34.35815 0.75863 1.61203 -34.44533 305.57611 300.0000 15 0 -34.15082 0.76160 1.63897 -34.28143 362.99586 305.0000 15 0 -34.11237 0.77971 1.66332 -34.13336 394.89425 310.0000 15 0 -34.26222 0.76909 1.64725 -34.23112 379.81918 315.0000 15 0 -34.41713 0.45576 1.62647 -34.35748 336.30971 320.0000 15 0 -33.94171 0.94648 1.65602 -34.17777 375.79468 325.0000 15 0 -34.07188 0.87049 1.66567 -34.11908 396.06562 330.0000 15 0 -34.40903 0.62653 1.65502 -34.18385 389.46105 335.0000 15 0 -34.43226 0.64008 1.61262 -34.44174 328.34130 340.0000 15 0 -34.64488 0.40657 1.60706 -34.47557 301.73120 345.0000 15 0 -34.19133 0.58685 1.62391 -34.37304 333.79348 350.0000 15 0 -34.44287 0.57768 1.62060 -34.39317 327.02880 355.0000 15 0 -34.41209 0.62748 1.62390 -34.37312 335.96188 360.0000 15 0 -34.41410 0.72279 1.61608 -34.42065 320.15625 365.0000 15 0 -34.32686 0.44169 1.64189 -34.26371 373.79015 370.0000 15 0 -34.56633 0.51891 1.63424 -34.31022 357.90071 375.0000 15 0 -34.74266 0.41660 1.57203 -34.68859 251.09761 380.0000 15 0 -34.20955 0.61682 1.60041 -34.51599 303.50234 385.0000 15 0 -34.37428 0.58217 1.64569 -34.24057 367.91496 390.0000 15 0 -34.33527 0.67465 1.65318 -34.19502 367.38886 395.0000 15 0 -34.31200 0.67430 1.60477 -34.48949 298.16387 400.0000 15 0 -34.51892 0.61042 1.60738 -34.47359 297.69869 405.0000 15 0 -34.31285 0.60405 1.61186 -34.44635 324.69836 410.0000 15 0 -34.08009 0.67538 1.65721 -34.17052 388.50702 415.0000 15 0 -34.41949 0.65098 1.62864 -34.34431 358.15085 420.0000 15 0 -34.12244 0.87795 1.63058 -34.33246 350.72254 425.0000 15 0 -34.49922 0.59549 1.62903 -34.34190 331.16261 430.0000 15 0 -34.83976 0.41512 1.59523 -34.54751 290.03064 435.0000 15 0 -34.83222 0.36170 1.55318 -34.80327 222.12883 440.0000 15 0 -34.66398 0.57926 1.55646 -34.78331 224.58805 445.0000 15 0 -34.56118 0.34769 1.57908 -34.64574 251.12308 450.0000 15 0 -34.24422 0.42431 1.62365 -34.37462 316.79503 455.0000 15 0 -34.39474 0.59907 1.63633 -34.29750 335.96651 460.0000 15 0 -34.37909 0.64970 1.61856 -34.40560 322.77593 465.0000 15 0 -34.20653 0.74140 1.63523 -34.30422 350.31657 470.0000 15 0 -34.26743 0.62256 1.65431 -34.18816 364.18572 475.0000 15 0 -34.25796 0.49907 1.64247 -34.26015 343.48295 480.0000 15 0 -34.44577 0.54086 1.63460 -34.30801 334.52363 485.0000 15 0 -34.62739 0.61607 1.60212 -34.50558 284.47600 490.0000 15 0 -34.47289 0.63636 1.59575 -34.54430 276.44153 495.0000 15 0 -34.50980 0.58476 1.59609 -34.54224 272.54450 500.0000 15 0 -34.34956 0.60483 1.59453 -34.55173 285.19706 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 1.07472 -1.83473 1.61217 force_rgl> df(natom) 0.00000 0.00000 0.00000 505.0000 16 0 -34.29009 0.50345 2.03300 -34.29123 340.06113 510.0000 16 0 -35.23572 1.42326 1.94630 -34.84175 730.71911 515.0000 16 0 -36.18685 1.08888 1.76704 -35.97998 555.23008 520.0000 16 0 -36.53767 0.61886 1.69240 -36.45395 414.25066 525.0000 16 0 -36.55340 0.77228 1.66220 -36.64569 374.79085 530.0000 16 0 -36.98742 0.54360 1.65011 -36.72244 368.69534 535.0000 16 0 -36.80862 0.78823 1.60456 -37.01171 285.13634 540.0000 16 0 -36.88026 0.52734 1.61693 -36.93313 300.09104 545.0000 16 0 -36.88671 0.47262 1.63200 -36.83743 316.22306 550.0000 16 0 -37.05186 0.50732 1.62463 -36.88425 305.42818 555.0000 16 0 -36.89062 0.66373 1.61725 -36.93111 286.91729 560.0000 16 0 -36.88192 0.53057 1.61755 -36.92921 290.36856 565.0000 16 0 -36.73088 0.83048 1.61892 -36.92051 316.60957 570.0000 16 0 -36.87196 0.58049 1.62215 -36.89997 314.14127 575.0000 16 0 -36.99390 0.54589 1.60731 -36.99421 291.16605 580.0000 16 0 -36.73217 0.71323 1.61810 -36.92570 319.41448 585.0000 16 0 -36.71391 0.42632 1.64247 -36.77098 342.64216 590.0000 16 0 -36.81941 0.76120 1.64600 -36.74857 347.89918 595.0000 16 0 -37.05634 0.46102 1.61281 -36.95928 318.08960 600.0000 16 0 -36.98392 0.61920 1.59604 -37.06579 267.22532 605.0000 16 0 -36.88245 0.57020 1.61123 -36.96936 282.88345 610.0000 16 0 -36.91370 0.51114 1.61121 -36.96943 294.71612 615.0000 16 0 -36.74680 0.76139 1.64945 -36.72666 348.69125 620.0000 16 0 -36.62910 0.55124 1.64706 -36.74181 345.49086 625.0000 16 0 -36.36063 1.02256 1.69999 -36.40574 439.27585 630.0000 16 0 -36.51208 0.89977 1.69640 -36.42853 415.52160 635.0000 16 0 -36.18908 0.58554 1.69219 -36.45529 403.66044 640.0000 16 0 -36.73438 0.67208 1.68551 -36.49769 415.89436 645.0000 16 0 -36.47192 0.79515 1.66360 -36.63681 377.19839 650.0000 16 0 -36.75481 0.68136 1.65116 -36.71580 342.19756 655.0000 16 0 -36.96993 0.65443 1.63709 -36.80515 328.58922 660.0000 16 0 -36.88867 0.59271 1.63286 -36.83200 316.02505 665.0000 16 0 -36.80207 0.79552 1.62200 -36.90092 307.50628 670.0000 16 0 -36.76548 0.72722 1.64529 -36.75303 356.36707 675.0000 16 0 -36.78512 0.70751 1.63921 -36.79164 350.64841 680.0000 16 0 -37.01071 0.45199 1.61330 -36.95617 303.53551 685.0000 16 0 -36.70799 0.65522 1.63653 -36.80870 346.46141 690.0000 16 0 -36.71362 0.59556 1.64091 -36.78088 346.17289 695.0000 16 0 -36.52198 0.86090 1.65589 -36.68576 370.83588 700.0000 16 0 -36.53720 0.58199 1.67203 -36.58330 383.47935 705.0000 16 0 -36.39588 0.83132 1.69215 -36.45551 428.13402 710.0000 16 0 -36.93614 0.54301 1.64702 -36.74207 346.14069 715.0000 16 0 -36.95065 0.53624 1.61557 -36.94179 298.66048 720.0000 16 0 -37.11415 0.52580 1.59228 -37.08963 261.91576 725.0000 16 0 -36.86251 0.56280 1.61360 -36.95430 292.29698 730.0000 16 0 -37.04139 0.64380 1.61542 -36.94269 291.08796 735.0000 16 0 -36.78639 0.61309 1.61953 -36.91665 304.48687 740.0000 16 0 -36.79648 0.74733 1.64729 -36.74037 357.29189 745.0000 16 0 -37.10945 0.50284 1.61693 -36.93314 300.38436 750.0000 16 0 -36.88689 0.78934 1.58123 -37.15984 239.90561 main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 6.7492340 [s]. main_MD> Deallocating global variables