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: 50 main_MD> Size of nv and nvoiz: 14 1400 main_MD> Size of nv and nvoiz: 14 1400 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 = 14 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 main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 1.4836941 [s]. main_MD> Deallocating global variables