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_33.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 = 33 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: 33 3300 main_MD> Size of nv and nvoiz: 33 3300 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 = 33 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> 5.6717120551640306E-002 -0.15448882599390404 -0.13593294338817730 initial drift of cluster / NP1 for coalescence init> 0.33729641258304327 0.34158392787396430 0.32499921994081610 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9738809853034230E-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) -2.85599 -2.05691 -3.13911 force_rgl> df(natom) 2.53618 -0.29743 -1.62345 preparo> THERMALIZATION PROCESS AT 337.68799595818882 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -79.241736902680984 1.3314823199791501 -80.573219222660128 3.9075706213892079E-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) -1.58483 -0.60461 -0.52896 force_rgl> df(natom) 1.61277 1.46867 1.60864 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -79.2429827 -80.9095708 1.6665880 -79.2425585 1.7600 353.4797 10.0000 -79.2418047 -80.7643686 1.5225640 -79.2425094 1.7600 351.1623 15.0000 -79.2428648 -80.6334086 1.3905438 -79.2425769 1.7600 346.1756 20.0000 -79.2422321 -80.4750288 1.2327967 -79.2425187 1.7600 345.4295 25.0000 -79.2428889 -81.0058643 1.7629754 -79.2425832 1.7600 351.6921 30.0000 -79.2422541 -80.6507464 1.4084923 -79.2426234 1.7600 355.0655 35.0000 -79.2415608 -80.6746167 1.4330559 -79.2425859 1.7600 354.5573 40.0000 -79.2418647 -80.6153570 1.3734924 -79.2425285 1.7600 352.0521 45.0000 -79.2422727 -80.5688027 1.3265300 -79.2426405 1.7600 354.5734 50.0000 -79.2419773 -80.6077075 1.3657302 -79.2425336 1.7600 355.0212 55.0000 -82.2946051 -82.2946051 0.0000000 -82.2524136 1.4675 4.3263 60.0000 -82.2946051 -82.2946051 0.0000000 -82.2946051 1.4634 0.0000 60.000000000000000 QUENCHING END FOR TPAR