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_64.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 = 64 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: 64 6400 main_MD> Size of nv and nvoiz: 64 6400 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 = 64 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> 2.5570822838950846E-002 -0.10174842977675524 -9.7693817691457241E-002 initial drift of cluster / NP1 for coalescence init> 0.34682186165687273 0.33738440180930424 0.32930228357516267 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) 0.07020 -0.19430 -0.57456 force_rgl> df(natom) -0.24795 3.21703 1.95681 preparo> THERMALIZATION PROCESS AT 317.02845092617247 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -161.15428810047396 2.4945067128592164 -163.64879481333318 3.6927392978656576E-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) 0.92230 0.94057 0.45367 force_rgl> df(natom) 1.92120 3.41005 1.50396 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -161.1528041 -163.2534133 2.1006092 -161.1536215 1.7279 296.4798 10.0000 -161.1535320 -163.5279536 2.3744216 -161.1536364 1.7279 297.2862 15.0000 -161.1536558 -163.6987455 2.5450896 -161.1536441 1.7279 296.7614 20.0000 -161.1530773 -163.5258071 2.3727298 -161.1535727 1.7279 295.9650 25.0000 -161.1536372 -163.7964586 2.6428214 -161.1535858 1.7279 295.8810 30.0000 -161.1524367 -163.3246500 2.1722133 -161.1536754 1.7279 297.0638 35.0000 -161.1544522 -163.9820047 2.8275526 -161.1536086 1.7279 296.7085 40.0000 -161.1542158 -163.7759222 2.6217064 -161.1535411 1.7279 296.1794 45.0000 -161.1537097 -163.6018979 2.4481882 -161.1535669 1.7279 296.5753 50.0000 -161.1536972 -163.7746492 2.6209520 -161.1535845 1.7279 296.6577 55.0000 -166.2036543 -166.2036543 0.0000000 -166.1493241 1.4157 3.1325 60.0000 -166.2036543 -166.2036543 0.0000000 -166.2036543 1.4123 0.0000 60.000000000000000 QUENCHING END FOR TPAR