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_67.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 = 67 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: 67 6700 main_MD> Size of nv and nvoiz: 67 6700 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 = 67 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> 2.2983290394468142E-002 -2.1669489716356318E-002 4.0047080876039108E-002 initial drift of cluster / NP1 for coalescence init> 0.28209416874300164 0.31145615979409119 0.30661519399111348 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) -1.72584 -1.65886 -0.65266 force_rgl> df(natom) 2.98739 3.32090 0.98948 preparo> THERMALIZATION PROCESS AT 306.90573597276580 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -169.36523219881224 1.9647157082838531 -171.32994790709608 3.6628434164471586E-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) -1.93811 -1.05905 -0.83663 force_rgl> df(natom) -1.58585 -0.82254 -0.77033 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -169.3652205 -171.6901318 2.3249113 -169.3659098 1.7146 274.7752 10.0000 -169.3650897 -171.4405718 2.0754821 -169.3658705 1.7146 275.1654 15.0000 -169.3656600 -171.6218281 2.2561681 -169.3657665 1.7146 273.8427 20.0000 -169.3661404 -171.7056729 2.3395324 -169.3658680 1.7146 273.6429 25.0000 -169.3663803 -171.7746598 2.4082795 -169.3658099 1.7146 267.4257 30.0000 -169.3654089 -171.8271337 2.4617248 -169.3658995 1.7146 273.5941 35.0000 -169.3657400 -171.7448286 2.3790886 -169.3658504 1.7146 273.1513 40.0000 -169.3662238 -171.8485108 2.4822870 -169.3657899 1.7146 274.0337 45.0000 -169.3650383 -171.4425613 2.0775230 -169.3657606 1.7146 270.1386 50.0000 -169.3658924 -171.8439740 2.4780815 -169.3657740 1.7146 275.4349 55.0000 -174.2426205 -174.2426205 0.0000000 -174.1864683 1.4224 3.0592 60.0000 -174.2426205 -174.2426205 0.0000000 -174.2426205 1.4190 0.0000 60.000000000000000 QUENCHING END FOR TPAR