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_98.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 = 98 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: 98 9800 main_MD> Size of nv and nvoiz: 98 9800 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 = 98 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> 7.0431991619708215E-002 -2.1227381689508360E-002 -8.2268408117035632E-002 initial drift of cluster / NP1 for coalescence init> 0.34201551471805808 0.35266730562735238 0.34427966164127333 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9206029980480502E-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) -0.39730 2.19521 -2.15013 force_rgl> df(natom) 1.19255 0.56651 -0.27364 preparo> THERMALIZATION PROCESS AT 319.60525309433228 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -250.45058138623216 3.9566735919040825 -254.40725497813625 3.8178565307468005E-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) 3.15995 4.86508 3.01944 force_rgl> df(natom) 2.30127 1.01327 1.27895 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -250.4516727 -254.3237166 3.8720439 -250.4519661 1.8182 322.6175 10.0000 -250.4522100 -254.4413910 3.9891810 -250.4517694 1.8182 322.0880 15.0000 -250.4512080 -254.2123813 3.7611733 -250.4518633 1.8182 323.7207 20.0000 -250.4514998 -254.6164256 4.1649258 -250.4518498 1.8182 323.6194 25.0000 -250.4516945 -254.7834565 4.3317620 -250.4518107 1.8182 323.0091 30.0000 -250.4518013 -254.4547053 4.0029040 -250.4517977 1.8182 323.2553 35.0000 -250.4506255 -254.2728143 3.8221888 -250.4518061 1.8182 323.0266 40.0000 -250.4510945 -254.5210457 4.0699512 -250.4518904 1.8182 323.7302 45.0000 -250.4513088 -254.3912994 3.9399906 -250.4518811 1.8182 322.4063 50.0000 -250.4512895 -254.3711393 3.9198499 -250.4518464 1.8182 323.1951 55.0000 -258.8064864 -258.8064864 0.0000000 -258.7072129 1.4298 3.6808 60.0000 -258.8064864 -258.8064864 0.0000000 -258.8064864 1.4252 0.0000 60.000000000000000 QUENCHING END FOR TPAR