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_52.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 = 52 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: 52 5200 main_MD> Size of nv and nvoiz: 52 5200 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 = 52 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> -8.2767422647380007E-003 -2.8263191410001279E-002 -2.4823772652865179E-002 initial drift of cluster / NP1 for coalescence init> 0.28996912465978320 0.30379666276382811 0.30499072739749916 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8315092136919719E-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) -1.67206 -3.28677 0.61085 force_rgl> df(natom) -1.75973 1.41644 0.49591 preparo> THERMALIZATION PROCESS AT 290.58819822250143 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -130.05475927556301 1.9770441810912904 -132.03180345665430 3.6045341505536253E-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) 0.00733 0.13966 0.00778 force_rgl> df(natom) -0.63210 -0.18429 -0.23609 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -130.0554902 -131.8674159 1.8119257 -130.0553453 1.6757 278.4091 10.0000 -130.0550265 -131.7394436 1.6844171 -130.0553084 1.6757 277.4444 15.0000 -130.0544800 -131.8812950 1.8268150 -130.0553766 1.6757 277.7491 20.0000 -130.0556423 -131.8609117 1.8052694 -130.0553312 1.6757 277.9647 25.0000 -130.0557253 -131.8062329 1.7505076 -130.0554202 1.6757 278.1317 30.0000 -130.0558483 -131.8930685 1.8372202 -130.0553930 1.6757 277.3707 35.0000 -130.0544033 -131.7014602 1.6470568 -130.0553133 1.6757 279.1671 40.0000 -130.0549007 -131.8878262 1.8329255 -130.0553196 1.6757 278.8482 45.0000 -130.0558508 -132.0894139 2.0335631 -130.0553546 1.6757 277.7781 50.0000 -130.0550413 -131.7752382 1.7201969 -130.0553331 1.6757 279.1305 55.0000 -133.7681449 -133.7681449 0.0000000 -133.7242518 1.4123 3.0881 60.0000 -133.7681449 -133.7681449 0.0000000 -133.7681449 1.4092 0.0000 60.000000000000000 QUENCHING END FOR TPAR