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_53.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 = 53 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: 53 5300 main_MD> Size of nv and nvoiz: 53 5300 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 = 53 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> -1.4940002230070979E-002 -3.0115491745969093E-002 -2.5081484578926450E-002 initial drift of cluster / NP1 for coalescence init> 0.28680675883517637 0.29824306311865079 0.29923963897384653 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8471768148725833E-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) -1.71991 1.15882 -2.23380 force_rgl> df(natom) 0.76568 -1.52165 1.13566 preparo> THERMALIZATION PROCESS AT 295.55338397220436 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -132.25528346031746 1.8138845492041116 -134.06916800952158 3.6778059656727719E-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) 1.25121 0.48739 0.06072 force_rgl> df(natom) -3.02691 -3.59035 -0.06017 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -132.2573516 -134.7177587 2.4604071 -132.2563952 1.7076 311.6989 10.0000 -132.2565978 -134.3057501 2.0491523 -132.2564227 1.7076 310.6825 15.0000 -132.2570760 -134.4650294 2.2079534 -132.2563802 1.7076 312.0552 20.0000 -132.2552927 -134.0087848 1.7534921 -132.2563824 1.7076 311.3446 25.0000 -132.2562561 -134.4786304 2.2223742 -132.2563397 1.7076 311.3140 30.0000 -132.2566751 -134.6201221 2.3634471 -132.2564104 1.7076 312.0379 35.0000 -132.2563640 -134.4095248 2.1531608 -132.2564169 1.7076 310.4525 40.0000 -132.2561971 -134.3364719 2.0802748 -132.2563825 1.7076 311.4384 45.0000 -132.2556290 -134.1947734 1.9391444 -132.2564062 1.7076 312.8484 50.0000 -132.2566642 -134.5321184 2.2754542 -132.2564100 1.7076 311.8623 55.0000 -136.6335869 -136.6335869 0.0000000 -136.5837591 1.4009 3.5606 60.0000 -136.6335869 -136.6335869 0.0000000 -136.6335869 1.3974 0.0000 60.000000000000000 QUENCHING END FOR TPAR