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_25.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 = 25 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: 25 2500 main_MD> Size of nv and nvoiz: 25 2500 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 = 25 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> -8.1005980901258282E-002 -3.7117963880930914E-003 5.1608895767911632E-002 initial drift of cluster / NP1 for coalescence init> 0.32016392104097585 0.34980501121955193 0.25266144773098553 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.7730806821967781E-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) 1.91312 -1.71743 2.78637 force_rgl> df(natom) -1.56804 -1.10072 2.08337 preparo> THERMALIZATION PROCESS AT 1238.0734162073622 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -53.818479229795415 2.9432460694454101 -56.761725299240823 5.3043669023692644E-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) -0.02821 -1.12929 -2.39345 force_rgl> df(natom) -2.10083 -0.88646 -1.08313 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -53.8185522 -57.3474488 3.5288966 -53.8182552 2.3312 1009.6390 10.0000 -53.8183759 -56.9388272 3.1204513 -53.8182079 2.3312 1004.9710 15.0000 -53.8215716 -57.5316070 3.7100354 -53.8182945 2.3312 1000.1604 20.0000 -53.8194600 -57.5697007 3.7502407 -53.8182975 2.3312 1039.3577 25.0000 -53.8197149 -57.2067603 3.3870455 -53.8184191 2.3312 1036.7425 30.0000 -53.8192226 -56.9736565 3.1544339 -53.8185062 2.3312 1044.1373 35.0000 -53.8178010 -57.0657635 3.2479626 -53.8182960 2.3312 1024.0563 40.0000 -53.8160643 -57.4674287 3.6513643 -53.8181800 2.3312 1011.0032 45.0000 -53.8164637 -57.1783043 3.3618407 -53.8182280 2.3312 998.4397 50.0000 -53.8182989 -56.7376872 2.9193883 -53.8181747 2.3312 946.7722 55.0000 -60.8227712 -60.8227713 0.0000001 -60.6122912 1.5366 17.4193 60.0000 -60.8227716 -60.8227716 0.0000000 -60.8227716 1.5120 0.0000 60.000000000000000 QUENCHING END FOR TPAR