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_77.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 = 77 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: 77 7700 main_MD> Size of nv and nvoiz: 77 7700 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 = 77 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> 1.7656185356046940E-002 2.6661881588584502E-003 7.9289984272141734E-002 initial drift of cluster / NP1 for coalescence init> 0.27201024086830300 0.31985011111999068 0.30806572464588206 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) -0.70057 -1.77201 0.14260 force_rgl> df(natom) 2.50971 1.80229 -1.80613 preparo> THERMALIZATION PROCESS AT 303.14366925883780 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -195.23891538638856 3.2395452241194662 -198.47846061050802 3.7287727151883528E-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) 0.40398 0.01484 -0.36362 force_rgl> df(natom) -1.09949 -0.66748 -0.99447 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -195.2409008 -198.3192143 3.0783135 -195.2394350 1.7631 289.2945 10.0000 -195.2388710 -197.9738056 2.7349346 -195.2395100 1.7631 290.8919 15.0000 -195.2421819 -198.6034807 3.3612988 -195.2395294 1.7631 291.5533 20.0000 -195.2396935 -198.2461382 3.0064448 -195.2395398 1.7631 290.0028 25.0000 -195.2402847 -198.1122318 2.8719471 -195.2394214 1.7631 289.8701 30.0000 -195.2404795 -198.4611493 3.2206698 -195.2395978 1.7631 290.9666 35.0000 -195.2385671 -198.0632230 2.8246559 -195.2395354 1.7631 290.8927 40.0000 -195.2396808 -198.2133924 2.9737116 -195.2394835 1.7631 292.3338 45.0000 -195.2397367 -198.1493957 2.9096590 -195.2396127 1.7631 291.1068 50.0000 -195.2393265 -197.9230182 2.6836917 -195.2394513 1.7631 288.9928 55.0000 -201.1562687 -201.1562885 0.0000197 -201.0776298 1.4405 3.3442 60.0000 -201.1565041 -201.1565043 0.0000002 -201.1564585 1.4362 0.0003 65.0000 -201.1565072 -201.1565073 0.0000000 -201.1565064 1.4362 0.0000 65.000000000000000 QUENCHING END FOR TPAR