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_23.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 = 23 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: 23 2300 main_MD> Size of nv and nvoiz: 23 2300 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 = 23 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> 2.7400686172726767E-002 -3.3866241371841743E-002 -0.21993181778024126 initial drift of cluster / NP1 for coalescence init> 0.46437912255688496 0.39781730982648911 0.26461225971872226 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8283595824469916E-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) 0.25096 -0.82205 -0.76582 force_rgl> df(natom) -2.51946 -1.22017 2.77979 preparo> THERMALIZATION PROCESS AT 291.36148980978652 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -54.909487172212287 0.80692108115927064 -55.716408253371561 3.6599265427670182E-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) -1.28038 -1.40175 -0.63193 force_rgl> df(natom) -0.43942 -0.78248 -0.68243 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -54.9089760 -55.6392673 0.7302914 -54.9091134 1.6001 234.9940 10.0000 -54.9091227 -55.7407744 0.8316517 -54.9091367 1.6001 236.9255 15.0000 -54.9092105 -55.6737226 0.7645121 -54.9091893 1.6001 237.5669 20.0000 -54.9089989 -55.5704873 0.6614884 -54.9092019 1.6001 238.5657 25.0000 -54.9088479 -55.6074544 0.6986064 -54.9091301 1.6001 236.3308 30.0000 -54.9090146 -55.6088043 0.6997898 -54.9091370 1.6001 236.9515 35.0000 -54.9093585 -55.7905739 0.8812154 -54.9090787 1.6001 232.1991 40.0000 -54.9092743 -55.6003180 0.6910437 -54.9091415 1.6001 235.2180 45.0000 -54.9091865 -55.5647435 0.6555570 -54.9092009 1.6001 238.4818 50.0000 -54.9091011 -55.5470734 0.6379724 -54.9091804 1.6001 237.6687 55.0000 -56.2590554 -56.2590554 0.0000000 -56.2426469 1.4352 2.4145 60.0000 -56.2590554 -56.2590554 0.0000000 -56.2590554 1.4332 0.0000 60.000000000000000 QUENCHING END FOR TPAR