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> -4.5036491071583383E-002 -3.2886841844269557E-002 0.10284216349826683 initial drift of cluster / NP1 for coalescence init> 0.28630858465878412 0.35880976233224848 0.25044924597927043 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8750486178812666E-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) 0.33786 -0.13770 -0.83981 force_rgl> df(natom) 0.06157 1.07528 3.09496 preparo> THERMALIZATION PROCESS AT 306.09708807611298 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -72.822624851478821 0.72841398854079387 -73.551038840019615 3.6342631092705345E-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) -0.13281 -0.98089 -0.35953 force_rgl> df(natom) -0.57299 -1.42794 0.21182 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -72.8225750 -73.7308709 0.9082958 -72.8225831 1.6238 228.1452 10.0000 -72.8231199 -73.8209173 0.9977975 -72.8225842 1.6238 227.3026 15.0000 -72.8220012 -73.5232142 0.7012131 -72.8226620 1.6238 228.6959 20.0000 -72.8226245 -73.7824665 0.9598420 -72.8225719 1.6238 227.3879 25.0000 -72.8226021 -73.6821722 0.8595701 -72.8226290 1.6238 226.1937 30.0000 -72.8221678 -73.5868676 0.7646998 -72.8225534 1.6238 225.0002 35.0000 -72.8230230 -73.7395430 0.9165199 -72.8226116 1.6238 226.0328 40.0000 -72.8227537 -73.7130969 0.8903432 -72.8226124 1.6238 229.9337 45.0000 -72.8229108 -73.7518587 0.9289478 -72.8226078 1.6238 227.6295 50.0000 -72.8222734 -73.6067268 0.7844534 -72.8226044 1.6238 221.0639 55.0000 -74.5691253 -74.5700306 0.0009053 -74.4963913 1.4504 2.7890 60.0000 -74.6131016 -74.6131028 0.0000011 -74.6037191 1.4393 0.1694 65.0000 -74.6131118 -74.6131118 0.0000000 -74.6131108 1.4383 0.0000 70.0000 -74.6131118 -74.6131118 0.0000000 -74.6131118 1.4383 0.0000 70.000000000000000 QUENCHING END FOR TPAR