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 = 55 ntipo2 = 0 read_input> Finish reading input main_MD> Allocating global variables main_MD> Number of outputs that will be created: 200 main_MD> Size of nv and nvoiz: 59 5900 main_MD> Size of nv and nvoiz: 59 5900 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 = 59 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> 0.17360185607051037 7.6367816392796842E-002 -0.10302275578301499 initial drift of cluster / NP1 for coalescence init> 0.32436222945668236 0.32810190917016085 0.28141299377379403 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 0.00000 2.88576 preparo> THERMALIZATION PROCESS AT 299.38168639311766 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -137.57732320016254 2.5632352971624148 -140.14055849732495 3.6564285253000721E-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) 1.18740 0.30435 0.66987 force_rgl> df(natom) 0.00000 0.00000 0.00000 5.0000 56 0 -137.80577 3.26362 1.85856 -137.99591 312.56267 10.0000 56 0 -139.87443 2.23350 1.80722 -138.74727 402.63599 15.0000 56 0 -140.19038 2.00192 1.72689 -139.92309 336.65621 20.0000 56 0 -139.83298 2.23923 1.72011 -140.02234 321.03142 25.0000 56 0 -140.49106 1.85929 1.69884 -140.33370 298.74733 30.0000 56 0 -139.88946 2.23597 1.70518 -140.24090 309.20481 35.0000 56 0 -139.71902 2.33893 1.73550 -139.79703 337.14759 40.0000 56 0 -140.21220 2.32082 1.73339 -139.82805 328.60301 45.0000 56 0 -140.27278 2.07695 1.68661 -140.51264 287.82385 50.0000 56 0 -140.01474 1.77818 1.70756 -140.20603 307.28256 55.0000 56 0 -140.32485 2.18477 1.70377 -140.26155 304.00254 60.0000 56 0 -139.87745 2.15202 1.70673 -140.21816 308.21876 65.0000 56 0 -140.10617 2.48531 1.72638 -139.93058 327.40971 70.0000 56 0 -140.13280 2.46977 1.70465 -140.24866 304.50452 75.0000 56 0 -140.48809 2.08610 1.71117 -140.15329 314.64077 80.0000 56 0 -139.78903 2.16550 1.71328 -140.12232 316.11480 85.0000 56 0 -140.57404 1.90417 1.71868 -140.04323 319.21860 90.0000 56 0 -140.62236 1.97931 1.67230 -140.72215 276.22128 95.0000 56 0 -140.58439 2.60661 1.69010 -140.46163 292.93443 100.0000 56 0 -140.60166 1.90935 1.67890 -140.62560 279.71089 105.0000 56 0 -140.44672 2.19800 1.67554 -140.67471 278.93081 110.0000 56 0 -140.42786 2.10082 1.68149 -140.58765 289.70163 115.0000 56 0 -140.49930 1.82150 1.70027 -140.31278 304.87165 120.0000 56 0 -139.35525 2.59373 1.72814 -139.90487 326.73212 125.0000 56 0 -140.56511 2.09752 1.71451 -140.10427 315.18159 130.0000 56 0 -139.85450 2.28991 1.70428 -140.25413 305.49361 135.0000 56 0 -139.88444 2.48332 1.73753 -139.76746 338.12921 140.0000 56 0 -139.63085 2.54385 1.72600 -139.93615 326.68141 145.0000 56 0 -140.02023 2.19072 1.73662 -139.78077 330.33691 150.0000 56 0 -140.13472 2.08978 1.73134 -139.85795 333.36985 155.0000 56 0 -139.80853 2.44969 1.71342 -140.12035 314.14444 160.0000 56 0 -139.82217 2.13248 1.70727 -140.21028 309.19681 165.0000 56 0 -140.37968 2.51674 1.71056 -140.16211 314.57131 170.0000 56 0 -140.49323 2.06651 1.69382 -140.40713 295.16981 175.0000 56 0 -140.34167 2.42729 1.70224 -140.28395 303.52732 180.0000 56 0 -140.57223 2.01362 1.69152 -140.44079 292.03579 185.0000 56 0 -140.34245 2.43192 1.68285 -140.56777 285.79494 190.0000 56 0 -140.31841 2.45764 1.71242 -140.13492 317.95893 195.0000 56 0 -140.36594 1.96525 1.70224 -140.28397 304.95775 200.0000 56 0 -140.19342 2.26299 1.70627 -140.22492 312.03443 205.0000 56 0 -140.23863 2.04982 1.71312 -140.12472 318.24346 210.0000 56 0 -140.37413 2.25700 1.69547 -140.38300 298.96279 215.0000 56 0 -140.02889 2.36573 1.70016 -140.31432 300.50088 220.0000 56 0 -139.84562 2.50471 1.72862 -139.89775 330.22339 225.0000 56 0 -140.17659 2.26837 1.72114 -140.00734 322.68277 230.0000 56 0 -140.13120 2.37416 1.71273 -140.13046 314.33357 235.0000 56 0 -139.66852 2.54735 1.72790 -139.90834 327.01305 240.0000 56 0 -140.19304 2.35475 1.72500 -139.95073 319.51270 245.0000 56 0 -140.71687 1.95098 1.69226 -140.42994 293.22004 250.0000 56 0 -140.60266 1.81847 1.69640 -140.36938 292.39182 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -0.28402 0.19591 -2.13798 force_rgl> df(natom) 0.00000 0.00000 0.00000 255.0000 57 0 -140.23752 2.48616 1.88936 -140.16673 309.82598 260.0000 57 0 -141.85914 2.66530 1.84698 -140.79442 413.38344 265.0000 57 0 -142.10688 2.62331 1.76448 -142.01636 340.22852 270.0000 57 0 -142.04957 2.63192 1.74595 -142.29081 320.05370 275.0000 57 0 -142.32784 1.93757 1.74752 -142.26757 317.45741 280.0000 57 0 -142.24337 2.27656 1.74760 -142.26630 318.33278 285.0000 57 0 -142.56706 2.15443 1.74899 -142.24576 317.13066 290.0000 57 0 -142.41357 2.23376 1.73055 -142.51886 306.01422 295.0000 57 0 -142.15153 2.60540 1.73567 -142.44310 313.58244 300.0000 57 0 -142.48803 2.24184 1.74480 -142.30791 321.80167 305.0000 57 0 -143.04261 1.84457 1.70526 -142.89347 285.54301 310.0000 57 0 -142.78173 1.78547 1.69963 -142.97686 283.84187 315.0000 57 0 -142.39032 1.98531 1.70998 -142.82358 299.16162 320.0000 57 0 -142.68607 2.27955 1.72584 -142.58868 312.82917 325.0000 57 0 -142.34498 2.17701 1.73391 -142.46911 321.95570 330.0000 57 0 -142.14904 2.76014 1.75331 -142.18185 326.34712 335.0000 57 0 -142.99084 2.07484 1.73150 -142.50485 312.30923 340.0000 57 0 -142.58333 2.43610 1.71653 -142.72658 295.45041 345.0000 57 0 -142.95104 2.31902 1.71291 -142.78014 286.73250 350.0000 57 0 -142.66777 2.14571 1.72383 -142.61838 304.39016 355.0000 57 0 -142.48880 2.05348 1.72501 -142.60098 301.12712 360.0000 57 0 -143.00394 2.18514 1.72329 -142.62648 300.88615 365.0000 57 0 -142.30361 2.35659 1.71724 -142.71599 294.94586 370.0000 57 0 -142.28070 2.53491 1.75021 -142.22765 323.89671 375.0000 57 0 -142.75778 2.09241 1.72369 -142.62042 300.59332 380.0000 57 0 -142.75481 2.33898 1.71122 -142.80524 298.13360 385.0000 57 0 -142.57656 2.30039 1.71754 -142.71165 312.62728 390.0000 57 0 -142.98086 2.04188 1.72345 -142.62403 310.34651 395.0000 57 0 -143.10557 2.24860 1.70135 -142.95131 290.23940 400.0000 57 0 -142.87072 2.31859 1.69969 -142.97595 294.30377 405.0000 57 0 -142.93740 1.99996 1.69731 -143.01121 286.96288 410.0000 57 0 -142.88658 2.13393 1.71233 -142.78877 308.04496 415.0000 57 0 -142.58654 1.91726 1.71513 -142.74735 305.83015 420.0000 57 0 -143.41364 1.75127 1.68202 -143.23772 274.94116 425.0000 57 0 -143.08719 1.88699 1.68971 -143.12382 284.12711 430.0000 57 0 -143.33113 2.16994 1.67403 -143.35601 262.32336 435.0000 57 0 -142.46658 2.33617 1.70905 -142.83732 296.12712 440.0000 57 0 -142.44611 2.70076 1.73281 -142.48539 319.74813 445.0000 57 0 -142.37309 2.42774 1.71823 -142.70139 309.42527 450.0000 57 0 -142.30725 2.22402 1.73976 -142.38253 327.86134 455.0000 57 0 -142.46947 2.06885 1.72384 -142.61832 311.47296 460.0000 57 0 -142.59994 2.76227 1.71798 -142.70504 305.61516 465.0000 57 0 -142.53611 2.69345 1.74501 -142.30468 334.99114 470.0000 57 0 -142.90565 2.09821 1.71048 -142.81617 299.03609 475.0000 57 0 -143.05475 1.97079 1.70612 -142.88069 294.69222 480.0000 57 0 -143.20355 2.05989 1.70168 -142.94655 293.53228 485.0000 57 0 -143.09249 1.90978 1.71199 -142.79383 298.48944 490.0000 57 0 -142.37765 2.13452 1.70534 -142.89235 293.35902 495.0000 57 0 -142.34781 2.50815 1.73876 -142.39723 325.99978 500.0000 57 0 -142.02953 2.90610 1.75030 -142.22634 335.87322 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.83806 0.72996 0.72829 force_rgl> df(natom) 0.00000 0.00000 0.00000 505.0000 58 0 -142.58442 3.52740 1.94873 -141.90091 374.84875 510.0000 58 0 -144.60724 2.54448 1.82168 -143.80457 382.95387 515.0000 58 0 -145.47925 2.34320 1.73634 -145.08326 314.91168 520.0000 58 0 -145.47746 1.98726 1.70058 -145.61901 285.39486 525.0000 58 0 -145.37999 1.91453 1.70766 -145.51298 288.59626 530.0000 58 0 -145.71864 1.85175 1.70951 -145.48528 277.90714 535.0000 58 0 -145.52589 1.82769 1.69986 -145.62979 266.44530 540.0000 58 0 -144.61711 2.38837 1.73922 -145.04009 304.16452 545.0000 58 0 -144.95557 2.38379 1.76893 -144.59486 334.63680 550.0000 58 0 -144.69383 2.47204 1.75669 -144.77834 322.61572 555.0000 58 0 -144.48128 2.47710 1.76717 -144.62126 331.85476 560.0000 58 0 -145.13222 2.17028 1.75358 -144.82490 317.85609 565.0000 58 0 -145.36803 2.04023 1.71603 -145.38761 278.81927 570.0000 58 0 -145.09780 2.14829 1.70352 -145.57498 271.96808 575.0000 58 0 -144.80721 2.30994 1.75841 -144.75258 316.28063 580.0000 58 0 -145.86481 1.74217 1.72372 -145.27231 289.28925 585.0000 58 0 -144.70489 2.51933 1.71833 -145.35315 281.72390 590.0000 58 0 -144.69842 2.16207 1.76630 -144.63431 321.77854 595.0000 58 0 -145.12832 2.23535 1.76426 -144.66496 324.10889 600.0000 58 0 -145.72152 1.98713 1.71625 -145.38425 283.59450 605.0000 58 0 -145.40637 2.58137 1.70336 -145.57736 296.38275 610.0000 58 0 -145.83772 1.67948 1.71724 -145.36934 311.14693 615.0000 58 0 -145.66007 2.11407 1.70087 -145.61472 294.62544 620.0000 58 0 -145.03612 2.14643 1.71639 -145.38221 308.39899 625.0000 58 0 -145.69307 2.04631 1.71616 -145.38558 312.95281 630.0000 58 0 -145.62089 2.10917 1.70071 -145.61715 295.33640 635.0000 58 0 -145.43500 2.29104 1.70762 -145.51359 304.84754 640.0000 58 0 -146.07321 1.98267 1.69721 -145.66960 302.87516 645.0000 58 0 -145.57221 2.17120 1.70755 -145.51457 302.90086 650.0000 58 0 -145.53062 2.12945 1.70575 -145.54164 306.01196 655.0000 58 0 -145.74984 2.13757 1.68934 -145.78750 286.03962 660.0000 58 0 -145.52763 2.17895 1.69450 -145.71020 289.28904 665.0000 58 0 -145.98295 1.77035 1.69769 -145.66231 294.00867 670.0000 58 0 -145.48842 2.39298 1.68969 -145.78217 290.27795 675.0000 58 0 -145.31449 2.54268 1.72580 -145.24122 321.54493 680.0000 58 0 -145.13131 2.23894 1.73371 -145.12264 327.43734 685.0000 58 0 -144.74880 2.41665 1.76188 -144.70049 356.15621 690.0000 58 0 -144.26154 3.12457 1.76827 -144.60473 359.56752 695.0000 58 0 -145.22377 2.45368 1.74947 -144.88657 343.19364 700.0000 58 0 -145.27979 2.59061 1.73734 -145.06817 334.45992 705.0000 58 0 -145.24745 2.40097 1.72611 -145.23646 320.80697 710.0000 58 0 -145.89210 2.12193 1.70133 -145.60787 298.76314 715.0000 58 0 -145.58211 2.25246 1.70284 -145.58512 299.96539 720.0000 58 0 -145.76818 2.35233 1.70778 -145.51110 303.43855 725.0000 58 0 -145.61806 2.40859 1.69881 -145.64560 295.20831 730.0000 58 0 -145.09154 2.22094 1.71841 -145.35182 316.04631 735.0000 58 0 -145.57020 2.26954 1.71898 -145.34339 316.79744 740.0000 58 0 -145.64705 1.78426 1.70493 -145.55392 300.67933 745.0000 58 0 -145.39160 2.32766 1.70223 -145.59426 298.56815 750.0000 58 0 -145.26753 2.56714 1.71983 -145.33065 314.02283 force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.59982 1.66594 0.28806 force_rgl> df(natom) 0.00000 0.00000 0.00000 755.0000 59 0 -145.49033 3.13964 1.88279 -145.51552 325.75296 760.0000 59 0 -147.24685 2.68380 1.81642 -146.52134 378.21980 765.0000 59 0 -147.61538 2.24540 1.73667 -147.73000 302.95880 770.0000 59 0 -147.76180 1.90256 1.75096 -147.51342 315.86239 775.0000 59 0 -147.64821 2.30977 1.75063 -147.51847 309.73993 780.0000 59 0 -147.08104 2.26377 1.74688 -147.57524 305.10357 785.0000 59 0 -147.27874 2.83556 1.76707 -147.26925 326.19031 790.0000 59 0 -148.16617 2.31564 1.73684 -147.72742 307.06644 795.0000 59 0 -148.30468 1.99132 1.70722 -148.17643 277.15689 800.0000 59 0 -147.51851 2.44825 1.73607 -147.73918 301.79032 805.0000 59 0 -147.27005 2.32909 1.74290 -147.63556 309.18323 810.0000 59 0 -147.56194 2.15149 1.73683 -147.72761 299.82691 815.0000 59 0 -147.48207 2.50901 1.75091 -147.51423 312.84683 820.0000 59 0 -147.22765 2.16000 1.75388 -147.46917 320.18969 825.0000 59 0 -147.99259 2.30285 1.73625 -147.73641 304.77971 830.0000 59 0 -147.73698 2.21333 1.73909 -147.69332 310.04840 835.0000 59 0 -148.11630 2.16517 1.73053 -147.82312 298.56594 840.0000 59 0 -147.70986 2.51021 1.72598 -147.89197 290.77261 845.0000 59 0 -147.01406 2.20237 1.77878 -147.09184 345.15841 850.0000 59 0 -147.56235 2.26528 1.75286 -147.48466 314.89606 855.0000 59 0 -147.41838 2.32992 1.75010 -147.52646 318.03050 860.0000 59 0 -147.53164 2.25682 1.76479 -147.30390 319.71403 865.0000 59 0 -147.24858 2.35793 1.76471 -147.30501 321.34113 870.0000 59 0 -147.14597 2.36966 1.75960 -147.38251 317.72586 875.0000 59 0 -147.53386 2.25687 1.76234 -147.34093 320.53340 880.0000 59 0 -147.37288 2.47947 1.75084 -147.51523 309.90191 885.0000 59 0 -147.66626 2.08617 1.75065 -147.51815 324.47965 890.0000 59 0 -147.62974 2.58027 1.74565 -147.59399 310.92511 895.0000 59 0 -147.76729 2.07649 1.74160 -147.65524 303.16319 900.0000 59 0 -147.82328 2.42331 1.75399 -147.46756 320.77417 905.0000 59 0 -147.46224 2.43480 1.73340 -147.77966 314.30851 910.0000 59 0 -147.99411 2.57098 1.72865 -147.85158 310.58594 915.0000 59 0 -147.74661 2.80867 1.72066 -147.97272 302.47266 920.0000 59 0 -147.17929 2.80914 1.75265 -147.48786 335.13546 925.0000 59 0 -147.63253 2.23597 1.75655 -147.42872 330.79598 930.0000 59 0 -148.17614 2.17663 1.72077 -147.97106 303.03356 935.0000 59 0 -147.64180 2.54067 1.73056 -147.82268 311.31624 940.0000 59 0 -147.64950 2.26460 1.74324 -147.63040 325.60894 945.0000 59 0 -147.34384 2.36763 1.74276 -147.63770 324.06964 950.0000 59 0 -148.49076 2.03174 1.71899 -147.99794 300.27914 955.0000 59 0 -148.61113 1.78417 1.67725 -148.63058 261.54469 960.0000 59 0 -147.92217 2.26994 1.70932 -148.14448 287.92617 965.0000 59 0 -147.70514 2.51141 1.72583 -147.89431 305.54871 970.0000 59 0 -148.02682 2.09262 1.74063 -147.66997 320.46713 975.0000 59 0 -147.73106 2.19148 1.71481 -148.06129 295.39183 980.0000 59 0 -147.73714 2.40510 1.74432 -147.61415 325.07624 985.0000 59 0 -148.55626 2.13445 1.71180 -148.10698 292.66212 990.0000 59 0 -148.03178 2.24438 1.69841 -148.30996 279.82706 995.0000 59 0 -147.91352 2.06472 1.73901 -147.69458 317.63215 1000.0000 59 0 -148.22445 2.25419 1.72960 -147.83711 307.53151 main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 59.3320287 [s]. main_MD> Deallocating global variables