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_35.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 = 35 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: 35 3500 main_MD> Size of nv and nvoiz: 35 3500 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 = 35 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> 0.16045742654336895 -7.1362388961780709E-002 -0.22696969000066666 initial drift of cluster / NP1 for coalescence init> 0.40670248714929552 0.32042223774550505 0.24261104659768457 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9474241988141118E-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) 0.07595 2.45255 0.44653 force_rgl> df(natom) 0.65794 -1.75890 0.39250 preparo> THERMALIZATION PROCESS AT 331.60381553972877 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -84.376178354096112 1.2994602698119284 -85.675638623908043 3.8955523229794871E-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) -1.55745 -2.52990 -0.00898 force_rgl> df(natom) -1.04060 0.29726 0.56885 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -84.3781973 -86.0624876 1.6842903 -84.3779282 1.7638 379.6481 10.0000 -84.3792488 -86.4681189 2.0888701 -84.3779444 1.7638 392.5582 15.0000 -84.3788937 -86.1782220 1.7993283 -84.3780388 1.7638 398.0722 20.0000 -84.3772888 -85.9401967 1.5629079 -84.3780393 1.7638 394.0816 25.0000 -84.3772269 -86.0017353 1.6245084 -84.3779181 1.7638 378.8440 30.0000 -84.3778201 -86.3782550 2.0004349 -84.3779694 1.7638 382.3018 35.0000 -84.3777827 -86.0496597 1.6718770 -84.3778802 1.7638 378.5881 40.0000 -84.3781088 -86.1379528 1.7598439 -84.3779013 1.7638 371.3043 45.0000 -84.3774812 -85.9691747 1.5916935 -84.3780207 1.7638 388.3963 50.0000 -84.3777779 -86.0804674 1.7026895 -84.3779093 1.7638 387.6382 55.0000 -87.8109198 -87.8109371 0.0000174 -87.7419269 1.4494 4.4584 60.0000 -87.8110078 -87.8110078 0.0000000 -87.8110026 1.4429 0.0003 65.0000 -87.8110079 -87.8110079 0.0000000 -87.8110078 1.4429 0.0000 65.000000000000000 QUENCHING END FOR TPAR