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_19.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 = 19 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: 19 1900 main_MD> Size of nv and nvoiz: 19 1900 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 = 19 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> 4.7220253616999899E-002 -5.4157865672690784E-002 -0.22691976735803365 initial drift of cluster / NP1 for coalescence init> 0.48273225842575790 0.42095690683234771 0.28106507869551711 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9115789716285898E-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) 0.61459 0.02389 1.54486 force_rgl> df(natom) -0.26950 0.63137 0.79900 preparo> THERMALIZATION PROCESS AT 319.85760308450904 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -44.298066181671373 0.98600175438288606 -45.284067936054257 3.8222483346908598E-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) 1.50890 -0.87169 1.39399 force_rgl> df(natom) -2.37285 -0.29320 -0.23558 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -44.2979201 -44.9527874 0.6548673 -44.2981260 1.6505 333.3346 10.0000 -44.2977166 -45.0798912 0.7821747 -44.2981968 1.6504 335.1047 15.0000 -44.2984751 -45.1725661 0.8740910 -44.2980740 1.6505 337.8082 20.0000 -44.2977916 -45.1361040 0.8383124 -44.2981377 1.6505 334.2508 25.0000 -44.2986909 -45.2364792 0.9377882 -44.2981011 1.6505 335.2200 30.0000 -44.2980033 -45.0329413 0.7349380 -44.2981276 1.6505 335.9304 35.0000 -44.2982483 -45.2617772 0.9635288 -44.2980907 1.6505 336.3914 40.0000 -44.2983574 -45.2743858 0.9760285 -44.2981111 1.6505 335.3278 45.0000 -44.2981294 -45.1572287 0.8590992 -44.2981589 1.6505 337.3858 50.0000 -44.2977006 -45.1455501 0.8478495 -44.2980705 1.6505 334.5991 55.0000 -45.9428147 -45.9428147 0.0000000 -45.9261714 1.4218 3.8114 60.0000 -45.9428147 -45.9428147 0.0000000 -45.9428147 1.4195 0.0000 60.000000000000000 QUENCHING END FOR TPAR