main_MD> Reading input file read_input> Process type: quenching read_input> Input for metadynamics has been read read_input> Metadynamics has not been chosen. read_input> Reading initial positions fromtoQuench_55.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: 50 main_MD> Size of nv and nvoiz: 55 5500 main_MD> Size of nv and nvoiz: 55 5500 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 = 55 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> 2.3317128476643682E-002 -0.11175967530629936 -0.10831892605322947 initial drift of cluster / NP1 for coalescence init> 0.37129816737594412 0.35681608458227732 0.33797269700575039 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8719722439997878E-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) -2.33694 -1.12918 -1.20194 force_rgl> df(natom) 1.41484 -1.32698 0.52619 preparo> THERMALIZATION PROCESS AT 304.40339679802412 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -137.49208185824168 2.1457340436671162 -139.63781590190879 3.6817261905663961E-004 preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE main_MD> Time-loop is starting for quenching main_MD> Now the computation of EXECUTION TIME starts force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.54868 0.55154 -0.19106 force_rgl> df(natom) 0.24896 0.23881 0.91950 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -137.4923027 -139.6912911 2.1989884 -137.4926186 1.7118 333.8596 10.0000 -137.4921617 -139.8789681 2.3868064 -137.4925193 1.7118 332.4400 15.0000 -137.4923218 -139.7862613 2.2939396 -137.4926400 1.7118 333.7631 20.0000 -137.4916965 -139.7795763 2.2878798 -137.4926350 1.7118 332.9013 25.0000 -137.4938647 -140.0743138 2.5804491 -137.4926832 1.7118 334.1048 30.0000 -137.4931841 -139.8942408 2.4010567 -137.4926355 1.7118 334.4855 35.0000 -137.4923247 -139.6251317 2.1328069 -137.4926468 1.7118 334.0350 40.0000 -137.4932767 -140.1315605 2.6382839 -137.4926810 1.7118 334.1918 45.0000 -137.4917580 -139.8170291 2.3252712 -137.4926999 1.7118 333.3892 50.0000 -137.4939987 -140.0815966 2.5875978 -137.4925818 1.7118 332.2947 55.0000 -142.3655715 -142.3655715 0.0000000 -142.3142079 1.3785 3.4382 60.0000 -142.3655715 -142.3655715 0.0000000 -142.3655715 1.3749 0.0000 60.000000000000000 QUENCHING END FOR TPAR