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_15.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 = 15 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: 15 1500 main_MD> Size of nv and nvoiz: 15 1500 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 = 15 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> -7.5574487787505975E-003 -2.1258459893576762E-002 -0.32199150797413978 initial drift of cluster / NP1 for coalescence init> 0.55383101645802302 0.41058986782453066 0.25627385641782252 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9325694876414013E-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) -0.85055 -1.52268 1.18712 force_rgl> df(natom) -0.31808 0.39818 -0.72074 preparo> THERMALIZATION PROCESS AT 324.02348757070803 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -34.561394062704210 0.68412703932393093 -35.245521102028142 3.8055562098406829E-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) 0.24287 -0.60306 -0.76234 force_rgl> df(natom) -0.42751 -0.34038 -0.90765 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -34.5613498 -35.0848058 0.5234560 -34.5610279 1.5930 249.5260 10.0000 -34.5613551 -35.1037193 0.5423641 -34.5609997 1.5930 247.8629 15.0000 -34.5613307 -35.1020483 0.5407177 -34.5610092 1.5930 249.1628 20.0000 -34.5610948 -35.0668016 0.5057068 -34.5610367 1.5930 247.7950 25.0000 -34.5606135 -34.9847486 0.4241351 -34.5610271 1.5930 255.5844 30.0000 -34.5608709 -35.0271460 0.4662751 -34.5610327 1.5930 254.2306 35.0000 -34.5607673 -35.0163133 0.4555460 -34.5610301 1.5930 247.0815 40.0000 -34.5603658 -34.9217174 0.3613516 -34.5609768 1.5930 243.0554 45.0000 -34.5604103 -34.8574695 0.2970592 -34.5610390 1.5930 247.3459 50.0000 -34.5609261 -35.1506440 0.5897179 -34.5610521 1.5930 246.0118 55.0000 -35.4954142 -35.4954142 0.0000000 -35.4884628 1.4405 1.8173 60.0000 -35.4954142 -35.4954142 0.0000000 -35.4954142 1.4394 0.0000 60.000000000000000 QUENCHING END FOR TPAR