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_51.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 = 51 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: 51 5100 main_MD> Size of nv and nvoiz: 51 5100 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 = 51 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> 0.17133940444081239 5.3674964689547709E-002 -0.13048032344961391 initial drift of cluster / NP1 for coalescence init> 0.32734154502782120 0.30222809887796620 0.28533433474572201 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9055392125450796E-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) 1.39517 0.61958 -0.78859 force_rgl> df(natom) -0.22048 -0.32570 -1.00354 preparo> THERMALIZATION PROCESS AT 315.62032563597131 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -126.28902982505413 2.4846663182718096 -128.77369614332594 3.7863577888531025E-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) 1.03446 2.30356 0.96145 force_rgl> df(natom) -0.57881 -1.00021 -0.84310 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -126.2868968 -128.5486524 2.2617556 -126.2868726 1.7570 333.6678 10.0000 -126.2866957 -128.2391575 1.9524618 -126.2867574 1.7570 332.6686 15.0000 -126.2868098 -128.6425185 2.3557087 -126.2868814 1.7570 337.7967 20.0000 -126.2867706 -128.4130037 2.1262331 -126.2868698 1.7570 340.9063 25.0000 -126.2857537 -128.3248751 2.0391214 -126.2867070 1.7570 331.3525 30.0000 -126.2868765 -128.8408746 2.5539982 -126.2867541 1.7570 332.1853 35.0000 -126.2874370 -128.5575740 2.2701370 -126.2868523 1.7570 333.5259 40.0000 -126.2866793 -128.3585229 2.0718437 -126.2868966 1.7570 335.8431 45.0000 -126.2866614 -128.4091390 2.1224776 -126.2868374 1.7570 330.5489 50.0000 -126.2881565 -128.8087315 2.5205750 -126.2867675 1.7570 334.8944 55.0000 -130.8371818 -130.8371864 0.0000046 -130.7464459 1.4327 3.3436 60.0000 -130.8372064 -130.8372064 0.0000000 -130.8372051 1.4261 0.0000 65.0000 -130.8372064 -130.8372064 0.0000000 -130.8372064 1.4261 0.0000 65.000000000000000 QUENCHING END FOR TPAR