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_54.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 = 54 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: 54 5400 main_MD> Size of nv and nvoiz: 54 5400 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 = 54 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> 1.5814175931913452E-002 -0.10912403917190971 -0.11662734588088940 initial drift of cluster / NP1 for coalescence init> 0.37507787303552143 0.36304172807151008 0.34043480945220900 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9533344527633972E-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) -1.03656 2.05857 -0.13600 force_rgl> df(natom) -0.84742 -2.00937 -0.20738 preparo> THERMALIZATION PROCESS AT 329.96300662537163 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -135.48516596988443 2.4304491332927038 -137.91561510317715 3.5894908803097396E-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) 0.96964 0.72477 0.78324 force_rgl> df(natom) -1.17756 0.39020 -0.10972 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -135.4840391 -137.3456181 1.8615790 -135.4840450 1.6670 280.2685 10.0000 -135.4834335 -137.4130115 1.9295780 -135.4841614 1.6670 280.2392 15.0000 -135.4841500 -137.2324414 1.7482914 -135.4841341 1.6670 279.9662 20.0000 -135.4829021 -137.0632895 1.5803873 -135.4840419 1.6670 279.6398 25.0000 -135.4839796 -137.5435293 2.0595497 -135.4841345 1.6670 281.2329 30.0000 -135.4838523 -137.1357740 1.6519216 -135.4841130 1.6670 280.8682 35.0000 -135.4838448 -137.4486835 1.9648388 -135.4841680 1.6670 281.0649 40.0000 -135.4846327 -137.4327917 1.9481590 -135.4840998 1.6670 280.2229 45.0000 -135.4838810 -137.5440920 2.0602110 -135.4841042 1.6670 281.3498 50.0000 -135.4854356 -137.6581302 2.1726946 -135.4841425 1.6670 280.1847 55.0000 -139.5106644 -139.5106644 0.0000000 -139.4693132 1.3881 3.0525 60.0000 -139.5106644 -139.5106644 0.0000000 -139.5106644 1.3852 0.0000 60.000000000000000 QUENCHING END FOR TPAR