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_16.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 = 16 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: 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> 7.4907141388464993E-003 -7.5714522314306976E-002 -0.25227465305129471 initial drift of cluster / NP1 for coalescence init> 0.52261328603731472 0.42940994210105432 0.31316333829670401 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8471768148725833E-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) -1.78211 -0.09609 1.49486 force_rgl> df(natom) 1.96190 0.51966 -0.52019 preparo> THERMALIZATION PROCESS AT 298.14068013102838 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -36.859515893873734 0.37851678902926311 -37.238032682902997 3.8769196286640451E-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) 0.00899 -0.93828 -0.79211 force_rgl> df(natom) -0.51203 1.06440 1.02358 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -36.8603229 -37.4779358 0.6176130 -36.8602747 1.6284 290.9980 10.0000 -36.8602874 -37.4277651 0.5674777 -36.8602712 1.6284 292.9972 15.0000 -36.8607500 -37.5168042 0.6560542 -36.8602361 1.6284 286.5883 20.0000 -36.8597712 -37.3605745 0.5008033 -36.8602352 1.6284 284.9147 25.0000 -36.8600619 -37.4087788 0.5487169 -36.8602878 1.6284 289.6786 30.0000 -36.8601748 -37.3735854 0.5134106 -36.8602620 1.6284 288.9181 35.0000 -36.8599362 -37.4164132 0.5564770 -36.8602644 1.6284 287.9902 40.0000 -36.8599442 -37.4278770 0.5679328 -36.8602207 1.6284 293.2647 45.0000 -36.8604571 -37.4125390 0.5520819 -36.8602012 1.6284 285.8206 50.0000 -36.8605225 -37.5221160 0.6615934 -36.8602785 1.6284 292.5650 55.0000 -38.0735649 -38.0735649 0.0000000 -38.0441148 1.4420 3.0899 60.0000 -38.0735649 -38.0735649 0.0000000 -38.0735649 1.4373 0.0000 60.000000000000000 QUENCHING END FOR TPAR