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_40.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 = 40 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: 40 4000 main_MD> Size of nv and nvoiz: 40 4000 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 = 40 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> 0.16436468840218624 -1.2757577240164153E-002 -0.19935353830449429 initial drift of cluster / NP1 for coalescence init> 0.35695500372311789 0.31663849541664024 0.26004234744466082 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9325694876414013E-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) 2.45087 -1.11442 -0.07171 force_rgl> df(natom) 0.98151 -0.42957 0.58799 preparo> THERMALIZATION PROCESS AT 325.07846803003923 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -98.449229848831294 1.2178326463857925 -99.667062495217081 3.6630131066970299E-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) 2.14084 1.53846 1.43428 force_rgl> df(natom) -1.31458 -1.82245 0.40421 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -98.4495777 -99.7954954 1.3459177 -98.4499617 1.6715 264.5936 10.0000 -98.4498522 -99.9061773 1.4563251 -98.4499750 1.6715 266.9469 15.0000 -98.4494877 -99.7524704 1.3029827 -98.4499090 1.6715 262.0006 20.0000 -98.4496477 -99.6793833 1.2297356 -98.4499901 1.6715 267.0031 25.0000 -98.4503346 -99.8057361 1.3554015 -98.4499072 1.6715 262.9193 30.0000 -98.4500980 -99.8858390 1.4357410 -98.4498634 1.6715 253.9703 35.0000 -98.4512886 -100.1065930 1.6553044 -98.4499180 1.6715 253.5935 40.0000 -98.4504287 -100.0147759 1.5643472 -98.4498805 1.6715 256.9808 45.0000 -98.4502759 -99.9441052 1.4938294 -98.4499480 1.6715 261.7088 50.0000 -98.4499304 -99.8571295 1.4071992 -98.4499792 1.6715 266.0654 55.0000 -101.2819431 -101.2819431 0.0000000 -101.2498077 1.4321 2.7582 60.0000 -101.2819431 -101.2819431 0.0000000 -101.2819431 1.4294 0.0000 60.000000000000000 QUENCHING END FOR TPAR