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_60.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 = 60 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: 60 6000 main_MD> Size of nv and nvoiz: 60 6000 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 = 60 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> 0.16473624523977862 5.2858063588444776E-002 -0.10797685415388258 initial drift of cluster / NP1 for coalescence init> 0.31178884336570467 0.32535117297504651 0.27041307421731087 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7543580903368182E-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) 1.44226 0.22428 0.97911 force_rgl> df(natom) 0.02040 1.37649 -0.44676 preparo> THERMALIZATION PROCESS AT 267.98653931207792 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -150.89175812245097 1.7859329304272533 -152.67769105287823 3.6517041872829173E-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) 1.88735 2.06950 1.98936 force_rgl> df(natom) -1.78316 -1.60150 -1.68933 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -150.8916896 -152.7851750 1.8934854 -150.8923812 1.7035 278.9011 10.0000 -150.8920199 -152.9267102 2.0346903 -150.8924318 1.7035 281.5025 15.0000 -150.8923283 -152.9710028 2.0786745 -150.8925297 1.7035 282.6217 20.0000 -150.8925558 -153.0116396 2.1190837 -150.8924710 1.7035 281.5123 25.0000 -150.8922656 -153.1600453 2.2677798 -150.8924842 1.7035 281.4886 30.0000 -150.8924882 -153.1033797 2.2108915 -150.8924664 1.7035 281.5419 35.0000 -150.8917048 -152.9134558 2.0217510 -150.8924429 1.7035 280.7330 40.0000 -150.8919616 -152.9809346 2.0889730 -150.8923940 1.7035 282.1306 45.0000 -150.8927325 -153.3343089 2.4415764 -150.8924563 1.7035 281.1081 50.0000 -150.8928438 -153.1427848 2.2499410 -150.8924705 1.7035 280.8486 55.0000 -155.3871147 -155.3871147 0.0000000 -155.3129171 1.4150 3.0848 60.0000 -155.3871147 -155.3871147 0.0000000 -155.3871147 1.4102 0.0000 60.000000000000000 QUENCHING END FOR TPAR