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_28.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 = 28 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: 28 2800 main_MD> Size of nv and nvoiz: 28 2800 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 = 28 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> 6.8393295963215708E-002 -6.4800778928012087E-002 -0.25449226578940404 initial drift of cluster / NP1 for coalescence init> 0.42743628633909159 0.34454154782867918 0.24207732291497178 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8029644660455620E-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) -1.70659 2.42838 -2.64732 force_rgl> df(natom) 0.15357 1.22263 -1.20674 preparo> THERMALIZATION PROCESS AT 282.49499959401567 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -66.997632266030891 0.84733857194334505 -67.844970837974230 3.8028719743983178E-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) -0.27585 -0.32178 -0.26388 force_rgl> df(natom) 0.57642 0.97702 0.34246 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -66.9973258 -67.9726733 0.9753475 -66.9978702 1.6920 292.8398 10.0000 -66.9986679 -68.2246908 1.2260228 -66.9979330 1.6920 313.6403 15.0000 -66.9971352 -67.9530779 0.9559427 -66.9979225 1.6920 311.7742 20.0000 -66.9975955 -68.0837426 1.0861471 -66.9980363 1.6920 317.0322 25.0000 -66.9979926 -68.0974616 1.0994690 -66.9979903 1.6920 316.6232 30.0000 -66.9981904 -68.1571246 1.1589342 -66.9980152 1.6920 316.2177 35.0000 -66.9973859 -67.9447825 0.9473966 -66.9979470 1.6920 316.4746 40.0000 -66.9979358 -68.2453530 1.2474172 -66.9979402 1.6920 319.3128 45.0000 -66.9977675 -67.9197382 0.9219707 -66.9980149 1.6920 315.9532 50.0000 -66.9973355 -67.9617615 0.9644260 -66.9980097 1.6920 317.8218 55.0000 -69.3858061 -69.3858061 0.0000000 -69.3509747 1.4369 4.0436 60.0000 -69.3858061 -69.3858061 0.0000000 -69.3858061 1.4331 0.0000 60.000000000000000 QUENCHING END FOR TPAR