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_52.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 = 52 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: 52 5200 main_MD> Size of nv and nvoiz: 52 5200 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 = 52 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> -1.1614920536167972E-002 -0.13466616550870961 -0.12119873146344090 initial drift of cluster / NP1 for coalescence init> 0.36917902247406176 0.35933513316274290 0.32666721903150892 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8934018966124261E-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) -2.13307 0.23419 -1.20367 force_rgl> df(natom) 0.05434 1.04059 -0.25414 preparo> THERMALIZATION PROCESS AT 312.68057453197025 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -128.59134994176043 2.4913941262637143 -131.08274406802414 3.8337667458099360E-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) -3.47002 -0.80984 -0.76311 force_rgl> df(natom) 1.36400 1.29755 0.07196 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -128.5920996 -131.2075465 2.6154468 -128.5925721 1.7807 373.5114 10.0000 -128.5915989 -130.7672384 2.1756396 -128.5925364 1.7807 374.3465 15.0000 -128.5929365 -131.2617838 2.6688473 -128.5925710 1.7807 375.7174 20.0000 -128.5939769 -131.4437693 2.8497924 -128.5926477 1.7806 374.2744 25.0000 -128.5927197 -131.0426789 2.4499591 -128.5924878 1.7807 374.4683 30.0000 -128.5924696 -131.1759739 2.5835043 -128.5925734 1.7807 373.3304 35.0000 -128.5921630 -131.0544376 2.4622746 -128.5925078 1.7807 372.6833 40.0000 -128.5921945 -131.2016337 2.6094392 -128.5925395 1.7807 373.2020 45.0000 -128.5928276 -130.9133869 2.3205593 -128.5924681 1.7807 373.3882 50.0000 -128.5927455 -131.3071563 2.7144108 -128.5926187 1.7807 372.9406 55.0000 -133.7537579 -133.7537579 0.0000000 -133.6909836 1.4147 4.3196 60.0000 -133.7537579 -133.7537579 0.0000000 -133.7537579 1.4102 0.0000 60.000000000000000 QUENCHING END FOR TPAR