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_25.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 = 25 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: 25 2500 main_MD> Size of nv and nvoiz: 25 2500 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 = 25 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> -3.6135653699675745E-002 -0.14586704756285740 -0.16410462975352658 initial drift of cluster / NP1 for coalescence init> 0.36660153656972388 0.40608772808780863 0.27409339961924639 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8471768148725833E-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) -0.99626 1.82178 0.07654 force_rgl> df(natom) -0.66081 1.41841 0.90747 preparo> THERMALIZATION PROCESS AT 298.46681768648381 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -59.855493949876347 0.61268694777089250 -60.468180897647237 3.6805529023204348E-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) -0.54930 -0.05037 0.39314 force_rgl> df(natom) -0.23834 -1.25957 -0.12226 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -59.8557720 -60.5531009 0.6973289 -59.8564682 1.6250 237.8901 10.0000 -59.8571889 -60.7262557 0.8690667 -59.8564675 1.6250 239.1061 15.0000 -59.8561190 -60.5531296 0.6970106 -59.8564708 1.6250 237.8968 20.0000 -59.8566728 -60.6956682 0.8389953 -59.8564882 1.6250 238.6996 25.0000 -59.8566206 -60.6019197 0.7452991 -59.8564472 1.6250 238.7984 30.0000 -59.8562899 -60.6138602 0.7575703 -59.8564257 1.6250 234.7172 35.0000 -59.8567424 -60.6377421 0.7809997 -59.8564876 1.6250 240.8926 40.0000 -59.8563875 -60.4149801 0.5585926 -59.8565377 1.6250 241.3124 45.0000 -59.8567698 -60.7221507 0.8653809 -59.8564792 1.6250 238.7769 50.0000 -59.8567758 -60.6929728 0.8361969 -59.8564322 1.6250 230.1185 55.0000 -61.3124053 -61.3124235 0.0000182 -61.2905653 1.4573 2.2808 60.0000 -61.3132681 -61.3132736 0.0000056 -61.3129319 1.4546 0.0043 65.0000 -61.3541735 -61.3564416 0.0022682 -61.3200316 1.4538 0.2859 70.0000 -61.4315704 -61.4315704 0.0000000 -61.4202031 1.4421 0.4761 75.0000 -61.4315704 -61.4315704 0.0000000 -61.4315704 1.4408 0.0000 75.000000000000000 QUENCHING END FOR TPAR