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_46.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 = 46 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: 46 4600 main_MD> Size of nv and nvoiz: 46 4600 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 = 46 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> -2.9267553880917528E-002 -2.2925179248165350E-002 -1.5898506665771257E-002 initial drift of cluster / NP1 for coalescence init> 0.30828158695641272 0.31232850819844438 0.30171482167679370 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9562828838042127E-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) -0.59225 0.80118 0.87387 force_rgl> df(natom) 0.41035 2.16056 1.98827 preparo> THERMALIZATION PROCESS AT 332.50275798230439 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -114.20480740077107 1.8234273756501909 -116.02823477642127 3.6308826119910202E-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) -0.67292 0.37834 -0.72644 force_rgl> df(natom) 1.02012 -0.39905 0.73414 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -114.2060018 -115.9722582 1.7662564 -114.2050422 1.6743 278.4465 10.0000 -114.2038605 -115.6986669 1.4948064 -114.2050620 1.6743 277.9055 15.0000 -114.2050190 -116.0470106 1.8419916 -114.2050620 1.6743 278.5298 20.0000 -114.2068199 -116.0398090 1.8329891 -114.2050829 1.6743 278.6923 25.0000 -114.2053209 -115.9769434 1.7716225 -114.2051209 1.6743 278.7865 30.0000 -114.2050641 -115.7649982 1.5599341 -114.2050650 1.6743 277.4893 35.0000 -114.2062962 -116.0086649 1.8023687 -114.2050655 1.6743 278.8107 40.0000 -114.2053578 -115.9887937 1.7834359 -114.2051100 1.6743 279.4633 45.0000 -114.2044377 -115.7791188 1.5746811 -114.2050906 1.6743 279.9872 50.0000 -114.2051254 -115.8353015 1.6301761 -114.2050280 1.6743 278.4513 55.0000 -117.5763742 -117.5763742 0.0000000 -117.5385828 1.4146 2.9676 60.0000 -117.5763742 -117.5763742 0.0000000 -117.5763742 1.4117 0.0000 60.000000000000000 QUENCHING END FOR TPAR