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_86.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 = 86 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: 86 8600 main_MD> Size of nv and nvoiz: 86 8600 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 = 86 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> 2.2395710850648540E-002 -2.5227360517281607E-002 6.9010216625645798E-002 initial drift of cluster / NP1 for coalescence init> 0.27609489873554832 0.31796802697289084 0.30884057140724808 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9115789716285898E-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) 1.78820 1.25910 -1.20225 force_rgl> df(natom) -1.59804 -1.86673 -2.00817 preparo> THERMALIZATION PROCESS AT 315.25603183345243 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -218.63707075565802 3.4062778433738936 -222.04334859903190 3.7920641835091423E-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) -4.75965 -3.68982 -5.23789 force_rgl> df(natom) -1.08119 0.49274 -1.05932 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -218.6354828 -222.1091057 3.4736228 -218.6358653 1.7997 311.3744 10.0000 -218.6356175 -222.0205853 3.3849678 -218.6359102 1.7997 310.3143 15.0000 -218.6357124 -222.1504552 3.5147428 -218.6359357 1.7997 312.3406 20.0000 -218.6351002 -222.0077243 3.3726242 -218.6359299 1.7997 313.0136 25.0000 -218.6358964 -221.7861598 3.1502634 -218.6358829 1.7997 311.6299 30.0000 -218.6356762 -222.1303433 3.4946671 -218.6360398 1.7997 312.6011 35.0000 -218.6361454 -222.1023747 3.4662294 -218.6360099 1.7997 313.1414 40.0000 -218.6364911 -222.2871434 3.6506523 -218.6359014 1.7997 311.9858 45.0000 -218.6351798 -222.3029699 3.6677901 -218.6359336 1.7997 309.8439 50.0000 -218.6354453 -221.9172708 3.2818255 -218.6357507 1.7997 310.5664 55.0000 -225.8098112 -225.8098112 0.0000000 -225.7076975 1.4367 3.6540 60.0000 -225.8098113 -225.8098113 0.0000000 -225.8098113 1.4315 0.0000 60.000000000000000 QUENCHING END FOR TPAR