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_56.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 = 56 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: 56 5600 main_MD> Size of nv and nvoiz: 56 5600 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 = 56 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> 1.7639261410192626E-002 -0.12006703635588829 -9.2545533420951037E-002 initial drift of cluster / NP1 for coalescence init> 0.36644094255185244 0.35424004240461776 0.34562146560576557 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8842476033571040E-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) 1.37279 1.62285 -1.12971 force_rgl> df(natom) 0.01139 0.84765 -0.24242 preparo> THERMALIZATION PROCESS AT 307.80426603782087 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -140.60230377948997 1.6082539125722934 -142.21055769206225 3.6124039266363124E-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) 0.64459 0.93514 1.28311 force_rgl> df(natom) 1.90639 1.86874 0.81464 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -140.6031812 -142.7863097 2.1831285 -140.6032106 1.6804 268.6613 10.0000 -140.6028665 -142.7102542 2.1073877 -140.6032735 1.6804 274.2124 15.0000 -140.6035992 -142.3558816 1.7522825 -140.6031892 1.6804 275.1167 20.0000 -140.6034690 -142.5636240 1.9601550 -140.6032577 1.6804 275.6212 25.0000 -140.6028316 -142.5727058 1.9698743 -140.6033113 1.6804 275.6002 30.0000 -140.6034490 -142.5486111 1.9451621 -140.6032938 1.6804 275.7957 35.0000 -140.6033282 -142.7266198 2.1232917 -140.6032454 1.6804 274.2568 40.0000 -140.6027994 -142.2737256 1.6709262 -140.6032129 1.6804 272.3973 45.0000 -140.6038399 -142.6716449 2.0678050 -140.6032300 1.6804 266.6894 50.0000 -140.6033935 -142.5859290 1.9825355 -140.6031710 1.6804 268.2920 55.0000 -144.5768410 -144.5777338 0.0008928 -144.5072095 1.4137 3.0342 60.0000 -144.6761527 -144.6761527 0.0000000 -144.6397186 1.4047 0.3659 65.0000 -144.6761527 -144.6761527 0.0000000 -144.6761527 1.4022 0.0000 65.000000000000000 QUENCHING END FOR TPAR