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_24.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 = 24 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: 24 2400 main_MD> Size of nv and nvoiz: 24 2400 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 = 24 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> -2.2302294241155114E-002 -0.18738473016866664 -0.19648248672460275 initial drift of cluster / NP1 for coalescence init> 0.37709255474574638 0.37991510086754937 0.25930581738572828 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8842476033571040E-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) 0.00114 0.36256 0.60513 force_rgl> df(natom) 1.07266 -2.43464 0.10531 preparo> THERMALIZATION PROCESS AT 310.13749577896664 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -56.507567404781376 1.0721218406538375 -57.579689245435212 3.9123288848883479E-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) 1.51042 3.34612 5.68509 force_rgl> df(natom) 1.54001 1.50544 0.66684 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -56.5077274 -57.6327265 1.1249991 -56.5079681 1.7177 342.5228 10.0000 -56.5067666 -57.3927409 0.8859743 -56.5078909 1.7177 344.0556 15.0000 -56.5076956 -57.6133705 1.1056749 -56.5079130 1.7177 339.8875 20.0000 -56.5083514 -57.7095643 1.2012129 -56.5079363 1.7177 343.1103 25.0000 -56.5080127 -57.7555762 1.2475634 -56.5079310 1.7177 342.2518 30.0000 -56.5077592 -57.6310562 1.1232971 -56.5079118 1.7177 353.1596 35.0000 -56.5078553 -57.4369066 0.9290513 -56.5079574 1.7177 356.4643 40.0000 -56.5079483 -57.7301516 1.2222033 -56.5079610 1.7177 356.5108 45.0000 -56.5077366 -57.6248666 1.1171300 -56.5079370 1.7177 350.5917 50.0000 -56.5079524 -57.6666531 1.1587008 -56.5078982 1.7177 359.3132 55.0000 -58.7635500 -58.7635501 0.0000002 -58.7331075 1.4503 3.8571 60.0000 -58.7635510 -58.7635510 0.0000000 -58.7635510 1.4466 0.0000 60.000000000000000 QUENCHING END FOR TPAR