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_30.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 = 30 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: 30 3000 main_MD> Size of nv and nvoiz: 30 3000 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 = 30 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> 7.7621852499344848E-002 -9.1310685594461441E-002 -0.26259998777326105 initial drift of cluster / NP1 for coalescence init> 0.40781963680426486 0.33542258916020323 0.23339240141304810 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8502944150906549E-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) 0.81196 2.69916 -2.15726 force_rgl> df(natom) 1.12594 0.98620 1.34120 preparo> THERMALIZATION PROCESS AT 298.58623418581431 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -72.524114938807728 0.79934628276427477 -73.323461221572003 3.7019944296320093E-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) 2.37107 0.14961 2.07088 force_rgl> df(natom) 1.56855 0.79500 1.32454 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -72.5247751 -73.7225697 1.1977946 -72.5244099 1.6547 259.7544 10.0000 -72.5250255 -73.5156037 0.9905782 -72.5244915 1.6547 259.4714 15.0000 -72.5241874 -73.3669107 0.8427232 -72.5244398 1.6547 259.7970 20.0000 -72.5241066 -73.5194130 0.9953065 -72.5243640 1.6547 252.4372 25.0000 -72.5246558 -73.7340949 1.2094391 -72.5244288 1.6547 264.5047 30.0000 -72.5244017 -73.6671114 1.1427097 -72.5243695 1.6547 262.4110 35.0000 -72.5252637 -73.6280626 1.1027989 -72.5243995 1.6547 258.5117 40.0000 -72.5241256 -73.6076540 1.0835285 -72.5243679 1.6547 262.5904 45.0000 -72.5248473 -73.6691620 1.1443146 -72.5243739 1.6547 258.5406 50.0000 -72.5242308 -73.5881748 1.0639440 -72.5243476 1.6547 254.0119 55.0000 -74.6131117 -74.6131117 0.0000000 -74.5883402 1.4409 2.6231 60.0000 -74.6131118 -74.6131118 0.0000000 -74.6131118 1.4383 0.0000 60.000000000000000 QUENCHING END FOR TPAR