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_61.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 = 61 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: 61 6100 main_MD> Size of nv and nvoiz: 61 6100 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 = 61 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> 2.1445361697965359E-002 -0.10135304004196795 -0.11586184068300134 initial drift of cluster / NP1 for coalescence init> 0.35720087495514824 0.33693121699104434 0.33717597493663276 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8688908061180978E-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) 0.10605 -0.30805 -1.03419 force_rgl> df(natom) -2.77599 1.62018 -0.37664 preparo> THERMALIZATION PROCESS AT 303.75669485536162 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -153.24429114563893 2.6513352201187721 -155.89562636575769 3.6896532334072389E-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) -1.35787 -0.21146 -2.01057 force_rgl> df(natom) -0.01085 -0.86674 -0.66710 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -153.2431220 -155.7863906 2.5432686 -153.2435822 1.7234 315.1502 10.0000 -153.2434798 -155.8729748 2.6294950 -153.2436149 1.7234 317.4904 15.0000 -153.2436133 -155.9538416 2.7102282 -153.2435288 1.7234 316.9123 20.0000 -153.2436953 -155.9111040 2.6674087 -153.2436177 1.7234 316.3090 25.0000 -153.2444409 -155.7782905 2.5338496 -153.2435929 1.7234 317.4358 30.0000 -153.2443909 -155.8677881 2.6233972 -153.2436173 1.7234 316.6214 35.0000 -153.2424371 -155.4549489 2.2125118 -153.2435824 1.7234 316.5872 40.0000 -153.2437774 -155.7249155 2.4811381 -153.2435222 1.7234 313.5450 45.0000 -153.2431671 -155.6486314 2.4054643 -153.2437405 1.7234 318.0469 50.0000 -153.2447643 -156.0799669 2.8352026 -153.2436642 1.7234 317.1191 55.0000 -158.1713934 -158.1713934 0.0000000 -158.1251528 1.4084 2.9235 60.0000 -158.1713934 -158.1713934 0.0000000 -158.1713934 1.4054 0.0000 60.000000000000000 QUENCHING END FOR TPAR