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_60.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 = 60 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: 60 6000 main_MD> Size of nv and nvoiz: 60 6000 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 = 60 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> 3.7260178672507041E-002 -1.4418229358756680E-002 4.6272069231875438E-003 initial drift of cluster / NP1 for coalescence init> 0.28960345599594034 0.29069595779364837 0.28733487565060128 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8534067712265747E-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) -0.24653 -0.64818 -0.20044 force_rgl> df(natom) -2.07996 0.37281 -0.86119 preparo> THERMALIZATION PROCESS AT 298.00885774380237 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -149.81843057092158 2.6525801592593927 -152.47101073018098 3.7918434503756701E-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) -0.89506 -0.24946 -1.49514 force_rgl> df(natom) 2.82253 1.90887 3.59074 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -149.8178636 -152.5444094 2.7265458 -149.8190337 1.7735 343.6987 10.0000 -149.8181653 -152.1821178 2.3639525 -149.8190115 1.7735 343.2164 15.0000 -149.8188791 -152.4869983 2.6681192 -149.8188877 1.7735 344.0562 20.0000 -149.8177671 -152.1683875 2.3506204 -149.8188414 1.7735 343.1556 25.0000 -149.8180947 -152.2874879 2.4693932 -149.8187855 1.7735 343.1432 30.0000 -149.8175562 -151.9868899 2.1693337 -149.8188445 1.7735 342.5176 35.0000 -149.8203815 -152.6092030 2.7888215 -149.8188907 1.7735 341.3929 40.0000 -149.8187610 -152.4771675 2.6584065 -149.8187936 1.7735 342.3557 45.0000 -149.8168450 -151.9127230 2.0958780 -149.8189464 1.7735 343.1731 50.0000 -149.8194368 -152.4933945 2.6739577 -149.8189373 1.7735 343.5629 55.0000 -155.3082691 -155.3082691 0.0000000 -155.2461007 1.4194 3.8897 60.0000 -155.3082691 -155.3082691 0.0000000 -155.3082691 1.4153 0.0000 60.000000000000000 QUENCHING END FOR TPAR