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_53.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 = 53 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: 53 5300 main_MD> Size of nv and nvoiz: 53 5300 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 = 53 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> 0.16027024081828903 4.7585406507864518E-002 -0.11288786836092989 initial drift of cluster / NP1 for coalescence init> 0.33086366193937661 0.31761569150196001 0.28290301210292468 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9971039134319452E-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) -0.26257 -0.60205 0.39747 force_rgl> df(natom) -0.07662 0.76496 -1.81782 preparo> THERMALIZATION PROCESS AT 346.72821666525465 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -130.69129491247361 3.3555832812928461 -134.04687819376645 3.9050879975610511E-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) 0.08344 -0.42038 -0.00219 force_rgl> df(natom) 1.82039 2.28265 2.04125 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -130.6910178 -133.7746373 3.0836194 -130.6905252 1.8186 418.1572 10.0000 -130.6898538 -133.3702076 2.6803538 -130.6905596 1.8186 414.3431 15.0000 -130.6899372 -133.5226866 2.8327494 -130.6904637 1.8186 413.8824 20.0000 -130.6905848 -133.5256371 2.8350522 -130.6905407 1.8186 416.8624 25.0000 -130.6891028 -133.3330778 2.6439750 -130.6905039 1.8186 417.4986 30.0000 -130.6900203 -133.3668776 2.6768573 -130.6904258 1.8186 416.5343 35.0000 -130.6904532 -133.2837398 2.5932866 -130.6905341 1.8186 415.3106 40.0000 -130.6910169 -133.4802358 2.7892189 -130.6905477 1.8186 415.1418 45.0000 -130.6909301 -133.5735374 2.8826072 -130.6904287 1.8186 416.2972 50.0000 -130.6895219 -133.6097845 2.9202627 -130.6904963 1.8186 416.7383 55.0000 -136.6335869 -136.6335869 0.0000000 -136.5612580 1.4025 4.7031 60.0000 -136.6335869 -136.6335869 0.0000000 -136.6335869 1.3974 0.0000 60.000000000000000 QUENCHING END FOR TPAR