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_37.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 = 37 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: 37 3700 main_MD> Size of nv and nvoiz: 37 3700 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 = 37 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> -4.6009321390768784E-002 -4.3932572014947796E-002 -1.6480509760052203E-002 initial drift of cluster / NP1 for coalescence init> 0.32665388633231351 0.31536967303989261 0.29184492046788002 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9444623352006430E-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) 0.82320 -0.66009 1.64635 force_rgl> df(natom) -0.91876 -2.03340 0.88652 preparo> THERMALIZATION PROCESS AT 329.19228420515668 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -90.299514690488266 1.3674667730810586 -91.666981463569329 3.7358233747815579E-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) -0.42876 0.30360 -0.14924 force_rgl> df(natom) 4.55609 2.36621 1.80938 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -90.2999402 -91.7149425 1.4150023 -90.2995820 1.6977 290.2087 10.0000 -90.3005203 -92.0079752 1.7074549 -90.2995195 1.6977 290.5661 15.0000 -90.2990462 -91.4513881 1.1523419 -90.2994684 1.6977 272.1234 20.0000 -90.2997640 -91.6121384 1.3123743 -90.2995649 1.6977 287.7509 25.0000 -90.2993831 -91.6620661 1.3626830 -90.2995704 1.6977 287.6291 30.0000 -90.2988815 -91.7143929 1.4155115 -90.2995275 1.6977 290.0812 35.0000 -90.2995638 -91.7387537 1.4391899 -90.2995090 1.6977 290.4644 40.0000 -90.2996660 -91.5813042 1.2816382 -90.2995426 1.6977 291.9412 45.0000 -90.3009224 -92.0128008 1.7118784 -90.2995097 1.6977 290.5347 50.0000 -90.2982722 -91.3388939 1.0406217 -90.2996115 1.6977 289.1887 55.0000 -93.1502440 -93.1502504 0.0000064 -93.1003270 1.4454 3.7503 60.0000 -93.1503924 -93.1503935 0.0000011 -93.1503465 1.4409 0.0006 65.0000 -93.1504147 -93.1504150 0.0000003 -93.1504063 1.4409 0.0001 70.0000 -93.1504224 -93.1504224 0.0000000 -93.1504191 1.4409 0.0000 75.0000 -93.1504255 -93.1504255 0.0000000 -93.1504241 1.4409 0.0000 80.0000 -93.1504271 -93.1504271 0.0000000 -93.1504264 1.4409 0.0000 80.000000000000000 QUENCHING END FOR TPAR