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_47.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 = 47 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: 47 4700 main_MD> Size of nv and nvoiz: 47 4700 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 = 47 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> -2.0857723891380190E-002 -0.13113558561404615 -9.5355438319586941E-002 initial drift of cluster / NP1 for coalescence init> 0.38119580775714801 0.35761995348719605 0.32779387028060086 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9115789716285898E-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) -1.11369 0.71897 -0.92773 force_rgl> df(natom) -1.48049 0.28437 1.62815 preparo> THERMALIZATION PROCESS AT 316.92242324782819 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -115.61895177180702 2.0275194476546625 -117.64647121946169 3.8257469397763724E-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) 0.88076 0.53216 0.52994 force_rgl> df(natom) -0.68826 -0.33354 0.99511 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -115.6197914 -117.7957882 2.1759968 -115.6199356 1.7683 354.2807 10.0000 -115.6205332 -117.6536015 2.0330684 -115.6198844 1.7683 352.7289 15.0000 -115.6202746 -117.7836580 2.1633835 -115.6199497 1.7683 346.1402 20.0000 -115.6191126 -117.5319912 1.9128786 -115.6199756 1.7683 351.7467 25.0000 -115.6207014 -118.0914300 2.4707286 -115.6199730 1.7683 357.2215 30.0000 -115.6200800 -118.0045315 2.3844516 -115.6200516 1.7683 357.5272 35.0000 -115.6203556 -117.8894502 2.2690946 -115.6200338 1.7683 357.7309 40.0000 -115.6194368 -117.6459217 2.0264849 -115.6199337 1.7683 351.6389 45.0000 -115.6210283 -117.7028640 2.0818356 -115.6199925 1.7683 354.0214 50.0000 -115.6195430 -117.7447015 2.1251585 -115.6199668 1.7683 352.1347 55.0000 -120.1410293 -120.1410293 0.0000000 -120.0751712 1.4262 4.2870 60.0000 -120.1410294 -120.1410294 0.0000000 -120.1410294 1.4212 0.0000 60.000000000000000 QUENCHING END FOR TPAR