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_17.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 = 17 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: 17 1700 main_MD> Size of nv and nvoiz: 17 1700 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 = 17 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> -5.2515285630524371E-002 -9.5285515749670299E-002 -0.18060320172507507 initial drift of cluster / NP1 for coalescence init> 0.42470227437678049 0.40668579861574616 0.25824771340893526 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8934018966124261E-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) 2.62087 -0.66186 -0.05982 force_rgl> df(natom) -0.11131 0.01136 0.70406 preparo> THERMALIZATION PROCESS AT 312.02317701629818 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -39.216827699582325 0.76160077076556476 -39.978428470347893 3.8983181664010546E-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) 0.28444 -0.21267 0.54906 force_rgl> df(natom) -0.59567 -0.87279 -0.14587 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -39.2170976 -39.9629171 0.7458195 -39.2169546 1.6536 339.2380 10.0000 -39.2174150 -39.9539380 0.7365230 -39.2169407 1.6536 328.6855 15.0000 -39.2172031 -39.8955766 0.6783735 -39.2169408 1.6536 328.7777 20.0000 -39.2168474 -39.8443938 0.6275464 -39.2170086 1.6536 335.3355 25.0000 -39.2168819 -39.9670484 0.7501665 -39.2169331 1.6536 324.0480 30.0000 -39.2167985 -39.9524369 0.7356384 -39.2170188 1.6536 338.7714 35.0000 -39.2169310 -39.8746932 0.6577622 -39.2169397 1.6536 330.3301 40.0000 -39.2167978 -39.9254986 0.7087008 -39.2169921 1.6536 334.7526 45.0000 -39.2170710 -40.0000623 0.7829913 -39.2169268 1.6536 338.0396 50.0000 -39.2174672 -40.0917651 0.8742979 -39.2169116 1.6536 338.1310 55.0000 -40.6314183 -40.6314183 0.0000000 -40.6200727 1.4414 2.5438 60.0000 -40.6314183 -40.6314183 0.0000000 -40.6314183 1.4397 0.0000 60.000000000000000 QUENCHING END FOR TPAR