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_14.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 = 14 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: 14 1400 main_MD> Size of nv and nvoiz: 14 1400 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 = 14 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> -0.13542637693959239 -8.3852187055966407E-002 6.6875164717620200E-002 initial drift of cluster / NP1 for coalescence init> 0.40083761815389962 0.30234685446812642 0.22989958507270600 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.4988463547066351E-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) 0.11679 1.60377 1.77523 force_rgl> df(natom) -0.95791 5.63500 2.23817 preparo> THERMALIZATION PROCESS AT 1053.2635185289184 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -27.787007656914088 2.9414885918313312 -30.728496248745419 5.5227128790446211E-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) -3.32373 -1.29684 -1.30157 force_rgl> df(natom) 1.32851 5.20217 1.83771 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -27.7869351 -30.2964021 2.5094670 -27.7862682 2.3264 1260.0500 10.0000 -27.7874967 -30.4654753 2.6779786 -27.7863004 2.3264 1294.8557 15.0000 -27.7864753 -29.7662813 1.9798060 -27.7862783 2.3264 1239.9016 20.0000 -27.7871498 -30.4976114 2.7104617 -27.7862138 2.3264 1247.5286 25.0000 -27.7871498 -30.2855389 2.4983891 -27.7862581 2.3264 1245.5809 30.0000 -27.7852481 -29.5570121 1.7717640 -27.7862242 2.3264 1286.7027 35.0000 -27.7866555 -30.0385788 2.2519234 -27.7863116 2.3264 1254.7555 40.0000 -27.7879896 -30.4406007 2.6526111 -27.7862532 2.3264 1296.3861 45.0000 -27.7893267 -30.4117723 2.6224456 -27.7862004 2.3264 1255.4561 50.0000 -27.7849998 -29.6999259 1.9149261 -27.7862664 2.3264 1281.3370 55.0000 -32.8667634 -32.8667635 0.0000001 -32.6421104 1.4905 25.9003 60.0000 -32.8667637 -32.8667637 0.0000000 -32.8667637 1.4518 0.0000 60.000000000000000 QUENCHING END FOR TPAR