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_33.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 = 33 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: 33 3300 main_MD> Size of nv and nvoiz: 33 3300 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 = 33 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> 0.13824429828339152 -8.5013247008980816E-002 -0.22435775110648934 initial drift of cluster / NP1 for coalescence init> 0.40971045321943866 0.31606436152233530 0.25569879751946994 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9055392125450796E-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) 0.90678 1.06553 0.74861 force_rgl> df(natom) 0.45761 -0.39612 0.29293 preparo> THERMALIZATION PROCESS AT 314.32634765762731 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -80.417127610072825 1.0661233971400943 -81.483251007212914 3.6541968671428881E-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) -0.47782 0.97011 0.92127 force_rgl> df(natom) -0.98354 -0.49598 -1.07201 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -80.4169700 -81.5422034 1.1252334 -80.4163111 1.6459 247.7153 10.0000 -80.4167830 -81.4929891 1.0762060 -80.4163147 1.6459 250.0310 15.0000 -80.4160441 -81.5353656 1.1193215 -80.4163663 1.6459 249.9620 20.0000 -80.4160636 -81.4395310 1.0234674 -80.4163463 1.6459 245.5824 25.0000 -80.4165883 -81.4400789 1.0234907 -80.4163421 1.6459 247.9113 30.0000 -80.4167195 -81.5917674 1.1750479 -80.4163478 1.6459 248.0463 35.0000 -80.4163168 -81.5016679 1.0853511 -80.4162812 1.6459 247.6966 40.0000 -80.4167072 -81.5254824 1.1087752 -80.4163513 1.6459 251.4165 45.0000 -80.4163568 -81.3211139 0.9047571 -80.4163091 1.6459 249.7133 50.0000 -80.4159716 -81.3827831 0.9668115 -80.4162900 1.6459 249.6585 55.0000 -82.5514067 -82.5514097 0.0000030 -82.5217407 1.4413 2.9166 60.0000 -82.5514695 -82.5514695 0.0000000 -82.5514582 1.4384 0.0002 65.0000 -82.5514696 -82.5514696 0.0000000 -82.5514696 1.4384 0.0000 65.000000000000000 QUENCHING END FOR TPAR