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_30.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 = 30 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: 30 3000 main_MD> Size of nv and nvoiz: 30 3000 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 = 30 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> 4.9230739144486314E-003 -0.17052169624685737 -0.14880971728716047 initial drift of cluster / NP1 for coalescence init> 0.33514848706663269 0.36954856829248933 0.34522901806361689 scaling for velocity /for coalescence NP1 init.f90 > facguy = 2.0286014022686937E-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) 1.82839 -1.89535 -0.80421 force_rgl> df(natom) 0.34593 -2.17150 1.08378 preparo> THERMALIZATION PROCESS AT 358.05570858352536 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -71.288477817111527 1.1702308029886994 -72.458708620100225 3.9888946145366579E-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) -1.66076 -1.20204 -1.01234 force_rgl> df(natom) 0.33007 0.93405 -0.42159 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -71.2901137 -73.0268638 1.7367501 -71.2893048 1.7826 406.5689 10.0000 -71.2901407 -72.9042866 1.6141458 -71.2893173 1.7826 413.7608 15.0000 -71.2896533 -72.7931821 1.5035288 -71.2893499 1.7826 401.9964 20.0000 -71.2898590 -72.7771129 1.4872539 -71.2893218 1.7826 413.7268 25.0000 -71.2901780 -72.9989900 1.7088119 -71.2892837 1.7826 405.9601 30.0000 -71.2889520 -72.6399726 1.3510206 -71.2892690 1.7826 395.2231 35.0000 -71.2908240 -73.1968118 1.9059878 -71.2892864 1.7826 394.6830 40.0000 -71.2903711 -72.8849754 1.5946043 -71.2892823 1.7826 398.2819 45.0000 -71.2885988 -72.7288746 1.4402757 -71.2893830 1.7826 400.1628 50.0000 -71.2887291 -72.5279370 1.2392079 -71.2893203 1.7826 397.1107 55.0000 -74.5055549 -74.5055549 0.0000000 -74.4498932 1.4552 5.2250 60.0000 -74.5055549 -74.5055549 0.0000000 -74.5055549 1.4495 0.0000 60.000000000000000 QUENCHING END FOR TPAR