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_18.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 = 18 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: 18 1800 main_MD> Size of nv and nvoiz: 18 1800 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 = 18 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> 3.9517744565637419E-002 -1.5135941977113987E-002 -0.24846528071785753 initial drift of cluster / NP1 for coalescence init> 0.50842347295914880 0.41541190160720204 0.28785983151688405 scaling for velocity /for coalescence NP1 init.f90 > facguy = 2.0200598847430165E-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) 0.46954 0.60179 0.36181 force_rgl> df(natom) -2.46814 1.70345 -1.36553 preparo> THERMALIZATION PROCESS AT 354.87912357321926 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -40.795551282494252 0.82847145436711844 -41.624022736861370 4.1884485839846795E-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) 0.22919 0.35864 1.01550 force_rgl> df(natom) -1.16754 -1.93311 -1.54893 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -40.7960647 -41.7324146 0.9363499 -40.7968483 1.7913 511.5000 10.0000 -40.7970577 -41.9706042 1.1735465 -40.7968612 1.7913 510.7084 15.0000 -40.7973559 -42.2215769 1.4242209 -40.7968736 1.7913 518.3714 20.0000 -40.7960323 -41.7276490 0.9316167 -40.7968757 1.7913 502.5227 25.0000 -40.7971398 -42.1167311 1.3195913 -40.7968465 1.7913 513.8288 30.0000 -40.7975540 -42.0621996 1.2646456 -40.7967874 1.7913 512.7600 35.0000 -40.7965850 -41.8631134 1.0665284 -40.7967905 1.7913 499.1160 40.0000 -40.7970237 -42.0263914 1.2293677 -40.7968764 1.7913 516.8852 45.0000 -40.7971020 -42.2045044 1.4074023 -40.7967728 1.7913 516.1837 50.0000 -40.7967666 -41.9360003 1.1392337 -40.7968560 1.7913 503.9814 55.0000 -43.0388762 -43.0388763 0.0000002 -42.9890886 1.4721 5.5863 60.0000 -43.0388778 -43.0388778 0.0000000 -43.0388777 1.4649 0.0000 60.000000000000000 QUENCHING END FOR TPAR