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_59.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 = 59 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: 59 5900 main_MD> Size of nv and nvoiz: 59 5900 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 = 59 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> 3.7406737883572933E-002 -1.7246280168352401E-002 9.2668717848409642E-003 initial drift of cluster / NP1 for coalescence init> 0.29451070037227306 0.29514313564284467 0.29091336888703928 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8688908061180978E-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) -1.70560 0.43851 0.84804 force_rgl> df(natom) 1.56973 -1.37188 -0.53155 preparo> THERMALIZATION PROCESS AT 301.55443274845743 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -149.28218340189355 1.5117804947325595 -150.79396389662611 3.5012098989329634E-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) -0.77698 -0.12132 -1.53169 force_rgl> df(natom) 0.37095 -0.06444 -0.70933 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -149.2820493 -150.7874692 1.5054199 -149.2824976 1.6342 212.8166 10.0000 -149.2826965 -150.8299096 1.5472131 -149.2825568 1.6342 213.1089 15.0000 -149.2831010 -150.9625349 1.6794339 -149.2825579 1.6342 212.3453 20.0000 -149.2826657 -151.0103563 1.7276905 -149.2825896 1.6342 213.1468 25.0000 -149.2824012 -150.9774763 1.6950751 -149.2825725 1.6342 212.8208 30.0000 -149.2830335 -150.9500857 1.6670522 -149.2827109 1.6342 211.9892 35.0000 -149.2817602 -150.7961254 1.5143653 -149.2824710 1.6342 212.4001 40.0000 -149.2823888 -150.9932422 1.7108534 -149.2825272 1.6342 213.2602 45.0000 -149.2819647 -150.8137852 1.5318204 -149.2826272 1.6342 213.7271 50.0000 -149.2822809 -150.9469421 1.6646612 -149.2826190 1.6342 213.5239 55.0000 -152.5603263 -152.5603263 0.0000000 -152.5252319 1.4203 2.1597 60.0000 -152.5603263 -152.5603263 0.0000000 -152.5603263 1.4180 0.0000 60.000000000000000 QUENCHING END FOR TPAR