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_51.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 = 51 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: 51 5100 main_MD> Size of nv and nvoiz: 51 5100 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 = 51 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> -1.1452194864278434E-002 -0.13409105198222795 -0.10447592984562035 initial drift of cluster / NP1 for coalescence init> 0.37641644989479500 0.36636372079794877 0.31853054973501499 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9085614812365279E-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) 1.17826 -0.36432 0.68196 force_rgl> df(natom) -2.21748 2.01441 1.36525 preparo> THERMALIZATION PROCESS AT 315.39369344520424 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -126.52154076776355 1.8329327788788172 -128.35447354664237 3.7504564096799018E-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) -0.79438 0.11412 -0.17698 force_rgl> df(natom) -0.84788 -1.38928 -0.83990 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -126.5230561 -128.7831885 2.2601324 -126.5223492 1.7399 319.8979 10.0000 -126.5228764 -128.9350639 2.4121875 -126.5225235 1.7399 321.8075 15.0000 -126.5216473 -128.4230611 1.9014138 -126.5225123 1.7399 322.8773 20.0000 -126.5238405 -128.9279447 2.4041042 -126.5225120 1.7399 322.8941 25.0000 -126.5247484 -129.1347887 2.6100403 -126.5226077 1.7399 323.9798 30.0000 -126.5220938 -128.6684759 2.1463820 -126.5225695 1.7399 322.3939 35.0000 -126.5232684 -128.6953834 2.1721150 -126.5225978 1.7399 324.0156 40.0000 -126.5231281 -128.7629933 2.2398653 -126.5225766 1.7399 322.8087 45.0000 -126.5220354 -128.5459091 2.0238737 -126.5225037 1.7399 321.8206 50.0000 -126.5225720 -128.7633863 2.2408143 -126.5225014 1.7399 323.8474 55.0000 -130.9141019 -130.9141019 0.0000000 -130.8635397 1.4242 3.5562 60.0000 -130.9141019 -130.9141019 0.0000000 -130.9141019 1.4205 0.0000 60.000000000000000 QUENCHING END FOR TPAR