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> 0.14160910866603216 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 main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 2.9424865 [s]. main_MD> Deallocating global variables