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_52.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 = 52 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: 52 5200 main_MD> Size of nv and nvoiz: 52 5200 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 = 52 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> 0.15452002605542084 6.6487236311502870E-002 -0.12360069103809170 initial drift of cluster / NP1 for coalescence init> 0.33547398126856742 0.30478788956324260 0.28226093244861300 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8811862729788730E-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) -1.91724 1.94767 -1.49557 force_rgl> df(natom) 1.73403 -1.86488 -2.18310 preparo> THERMALIZATION PROCESS AT 306.54196091676960 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -129.01632877778493 2.5003182241048036 -131.51664700188974 3.7672859687117299E-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) 0.36556 1.62019 0.47452 force_rgl> df(natom) -1.05665 0.00310 -0.45093 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -129.0157988 -131.0176259 2.0018270 -129.0166281 1.7502 347.6550 10.0000 -129.0156495 -131.1477890 2.1321395 -129.0166781 1.7502 351.3488 15.0000 -129.0171083 -131.4391091 2.4220008 -129.0166490 1.7502 350.3737 20.0000 -129.0168204 -131.4569437 2.4401232 -129.0166465 1.7502 351.3719 25.0000 -129.0150396 -131.0770133 2.0619737 -129.0167326 1.7502 350.4080 30.0000 -129.0171063 -131.5518659 2.5347596 -129.0166033 1.7502 349.7637 35.0000 -129.0174407 -131.6131426 2.5957019 -129.0167298 1.7502 349.9620 40.0000 -129.0176888 -131.7611450 2.7434562 -129.0165947 1.7502 349.0915 45.0000 -129.0161040 -131.2152873 2.1991832 -129.0166694 1.7502 348.5882 50.0000 -129.0172505 -131.5062851 2.4890347 -129.0167334 1.7502 350.7517 55.0000 -133.8407246 -133.8407246 0.0000000 -133.7911275 1.4075 4.0157 60.0000 -133.8407246 -133.8407246 0.0000000 -133.8407246 1.4039 0.0000 60.000000000000000 QUENCHING END FOR TPAR