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_21.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 = 21 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: 21 2100 main_MD> Size of nv and nvoiz: 21 2100 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 = 21 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> -7.3287576670271359E-002 -4.3135673967826041E-002 2.3371530872706797E-002 initial drift of cluster / NP1 for coalescence init> 0.35931047414213685 0.37804966423326480 0.27920645050355952 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8440539439750602E-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) -1.08967 -0.32116 -3.08556 force_rgl> df(natom) -1.74329 -1.18567 -1.56846 preparo> THERMALIZATION PROCESS AT 296.97513615331576 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -49.372429183691956 0.68770169162491179 -50.060130875316865 3.7972164645687611E-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) 1.22012 2.44087 1.86022 force_rgl> df(natom) -1.25474 -0.66911 -1.27621 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -49.3723596 -50.2100887 0.8377291 -49.3724751 1.6524 305.6411 10.0000 -49.3723175 -50.1929716 0.8206541 -49.3725208 1.6524 299.5188 15.0000 -49.3722847 -50.0738941 0.7016095 -49.3725529 1.6524 304.3256 20.0000 -49.3723640 -50.2311117 0.8587477 -49.3724960 1.6524 293.5961 25.0000 -49.3728750 -50.3206238 0.9477487 -49.3725194 1.6524 297.1540 30.0000 -49.3728089 -50.1901821 0.8173732 -49.3725269 1.6524 305.1907 35.0000 -49.3716630 -50.1179563 0.7462933 -49.3725361 1.6524 306.8340 40.0000 -49.3729960 -50.2755368 0.9025408 -49.3725330 1.6524 304.1399 45.0000 -49.3727845 -50.3254529 0.9526684 -49.3725350 1.6524 303.7605 50.0000 -49.3726231 -50.2758303 0.9032072 -49.3724760 1.6524 301.7151 55.0000 -50.9757239 -50.9757240 0.0000001 -50.9519769 1.4449 3.2158 60.0000 -50.9757249 -50.9757249 0.0000000 -50.9757248 1.4418 0.0000 60.000000000000000 QUENCHING END FOR TPAR