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_68.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 = 68 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: 68 6800 main_MD> Size of nv and nvoiz: 68 6800 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 = 68 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> 0.15363953055293386 6.1286552531066130E-002 -7.5756449815484253E-002 initial drift of cluster / NP1 for coalescence init> 0.32047398514554848 0.32725708741413628 0.26999420585325457 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9085614812365279E-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) -3.39003 1.07074 0.31108 force_rgl> df(natom) 1.41248 0.08803 1.54047 preparo> THERMALIZATION PROCESS AT 316.63665598370494 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -171.86839278957842 2.7353980643860938 -174.60379085396451 3.6648683339889093E-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) 0.18549 -1.59255 0.65975 force_rgl> df(natom) 0.97001 1.72495 0.43761 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -171.8666767 -174.0466824 2.1800057 -171.8679602 1.7246 295.2723 10.0000 -171.8676047 -174.5338005 2.6661958 -171.8679924 1.7246 295.9780 15.0000 -171.8694159 -174.5339790 2.6645631 -171.8679385 1.7246 295.5583 20.0000 -171.8672237 -174.3167045 2.4494809 -171.8679956 1.7246 296.3854 25.0000 -171.8665946 -174.2893622 2.4227676 -171.8679877 1.7246 296.7134 30.0000 -171.8678113 -174.5185276 2.6507163 -171.8680476 1.7246 296.7753 35.0000 -171.8679650 -174.4413751 2.5734101 -171.8679923 1.7246 296.7269 40.0000 -171.8688682 -174.7661781 2.8973099 -171.8680424 1.7246 297.8138 45.0000 -171.8684000 -174.6936855 2.8252855 -171.8680268 1.7246 296.5402 50.0000 -171.8674860 -174.3311538 2.4636679 -171.8679962 1.7246 296.2956 55.0000 -177.1602617 -177.1602617 0.0000000 -177.0919139 1.4111 3.2691 60.0000 -177.1602617 -177.1602617 0.0000000 -177.1602617 1.4070 0.0000 60.000000000000000 QUENCHING END FOR TPAR