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_28.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 = 28 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: 28 2800 main_MD> Size of nv and nvoiz: 28 2800 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 = 28 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> -2.4264767390845470E-002 -0.16065799969060635 -0.11181623973981251 initial drift of cluster / NP1 for coalescence init> 0.33755600760539550 0.39166061496196952 0.34886609355988402 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7901318156413983E-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) -3.89093 -0.13571 1.52494 force_rgl> df(natom) 1.02862 0.45517 0.06402 preparo> THERMALIZATION PROCESS AT 279.06744800356540 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -67.363130718608829 0.59787804768756747 -67.961008766296402 3.7203635001695548E-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) 0.74669 0.33010 -0.09314 force_rgl> df(natom) -2.26441 -1.82128 -1.27888 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -67.3654927 -68.5295756 1.1640829 -67.3652232 1.6522 274.0828 10.0000 -67.3648381 -68.3542477 0.9894096 -67.3652222 1.6522 275.4774 15.0000 -67.3656787 -68.3795961 1.0139174 -67.3652167 1.6522 276.2346 20.0000 -67.3652837 -68.2579881 0.8927043 -67.3652005 1.6522 276.0850 25.0000 -67.3650603 -68.4079568 1.0428965 -67.3652233 1.6522 274.8300 30.0000 -67.3651365 -68.3581420 0.9930055 -67.3652217 1.6522 276.1720 35.0000 -67.3654868 -68.3360936 0.9706068 -67.3652140 1.6522 272.1991 40.0000 -67.3649661 -68.2978312 0.9328650 -67.3652174 1.6522 273.4935 45.0000 -67.3648259 -68.2493382 0.8845123 -67.3652866 1.6522 274.7412 50.0000 -67.3652882 -68.3578862 0.9925980 -67.3651442 1.6522 270.7476 55.0000 -69.3682167 -69.3682167 0.0000000 -69.3431234 1.4377 2.8184 60.0000 -69.3682170 -69.3682170 0.0000000 -69.3682169 1.4350 0.0000 60.000000000000000 QUENCHING END FOR TPAR