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_73.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 = 73 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: 73 7300 main_MD> Size of nv and nvoiz: 73 7300 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 = 73 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> 0.15443039860411872 2.4958673152470929E-002 -8.1627458288232452E-002 initial drift of cluster / NP1 for coalescence init> 0.31531231435317686 0.34727983628456804 0.27586894736545664 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9444623352006430E-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) -1.97644 -1.17834 -1.93286 force_rgl> df(natom) -1.30663 1.89679 1.00933 preparo> THERMALIZATION PROCESS AT 327.80020804123842 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -183.99494407796487 3.0848423723042817 -187.07978645026915 3.8150486199833047E-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) 0.20328 2.21972 1.68108 force_rgl> df(natom) 0.81363 0.37981 -0.28648 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -183.9949383 -187.1912624 3.1963241 -183.9958264 1.7951 360.6195 10.0000 -183.9947923 -187.3724120 3.3776197 -183.9958987 1.7951 360.9845 15.0000 -183.9958096 -187.2200776 3.2242680 -183.9958927 1.7951 360.9570 20.0000 -183.9954815 -187.2178364 3.2223549 -183.9959014 1.7951 360.7563 25.0000 -183.9957782 -187.8483256 3.8525474 -183.9958257 1.7951 359.5229 30.0000 -183.9952778 -187.5294489 3.5341711 -183.9958065 1.7951 360.5374 35.0000 -183.9973921 -187.7462985 3.7489063 -183.9958935 1.7951 359.4366 40.0000 -183.9951186 -187.3899367 3.3948181 -183.9958560 1.7951 360.8268 45.0000 -183.9960689 -187.5852710 3.5892021 -183.9958773 1.7951 360.6564 50.0000 -183.9954687 -187.7301311 3.7346625 -183.9959508 1.7951 360.7989 55.0000 -191.0121216 -191.0121216 0.0000000 -190.9378761 1.3976 3.7113 60.0000 -191.0121216 -191.0121216 0.0000000 -191.0121216 1.3934 0.0000 60.000000000000000 QUENCHING END FOR TPAR