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_98.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 = 98 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: 98 9800 main_MD> Size of nv and nvoiz: 98 9800 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 = 98 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> 2.9717746975798900E-002 -1.5335490337499215E-002 4.8506182116709748E-002 initial drift of cluster / NP1 for coalescence init> 0.30273165589740486 0.31561331899772666 0.29991974388029669 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8502944150906549E-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) 2.35134 2.27830 -0.94835 force_rgl> df(natom) -0.00785 1.34249 2.07161 preparo> THERMALIZATION PROCESS AT 295.64866267738279 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -251.26737871662814 3.1413710315330787 -254.40874974816123 3.7487232269297412E-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) 3.40033 5.14849 3.95911 force_rgl> df(natom) 0.65665 0.77461 0.24158 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -251.2684822 -254.8264331 3.5579509 -251.2681268 1.7798 280.7845 10.0000 -251.2675676 -254.8298416 3.5622740 -251.2681897 1.7798 280.7647 15.0000 -251.2671409 -254.7150178 3.4478770 -251.2682085 1.7798 282.5137 20.0000 -251.2681097 -254.9317172 3.6636075 -251.2682942 1.7798 283.6637 25.0000 -251.2686972 -254.9526371 3.6839399 -251.2682536 1.7798 282.6221 30.0000 -251.2687459 -255.0255908 3.7568449 -251.2683888 1.7798 282.9840 35.0000 -251.2674307 -254.7720747 3.5046440 -251.2682918 1.7798 283.0602 40.0000 -251.2689225 -255.2723248 4.0034023 -251.2681885 1.7798 282.8985 45.0000 -251.2690953 -255.1399517 3.8708565 -251.2682612 1.7798 283.3257 50.0000 -251.2690252 -255.0731939 3.8041687 -251.2681788 1.7798 283.1711 55.0000 -258.5955701 -258.5958399 0.0002698 -258.5036083 1.4394 2.8413 60.0000 -258.5994275 -258.5994279 0.0000004 -258.5987523 1.4349 0.0043 65.0000 -258.5994318 -258.5994318 0.0000000 -258.5994313 1.4349 0.0000 65.000000000000000 QUENCHING END FOR TPAR