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_92.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 = 92 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: 92 9200 main_MD> Size of nv and nvoiz: 92 9200 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 = 92 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> 0.15374054541748758 6.1076138615830680E-002 -6.2914120232224424E-002 initial drift of cluster / NP1 for coalescence init> 0.31593158420993256 0.33778872490694917 0.30564491315258119 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) -0.67856 -1.03656 -0.98568 force_rgl> df(natom) 0.94678 2.82676 -0.28669 preparo> THERMALIZATION PROCESS AT 304.03480993045684 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -235.19819688939856 3.6520462933676408 -238.85024318276621 3.7361865868035092E-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) 1.22241 1.97289 0.53266 force_rgl> df(natom) 0.92143 1.10011 1.25766 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -235.1963097 -238.3632304 3.1669207 -235.1973765 1.7764 293.2591 10.0000 -235.1976703 -239.0290428 3.8313725 -235.1973747 1.7764 294.3357 15.0000 -235.1978541 -238.9165012 3.7186471 -235.1973539 1.7764 292.7979 20.0000 -235.1961501 -238.7148529 3.5187028 -235.1974430 1.7764 293.3993 25.0000 -235.1962399 -238.5532689 3.3570289 -235.1973825 1.7764 294.1109 30.0000 -235.1969284 -238.5436952 3.3467668 -235.1973624 1.7764 293.9713 35.0000 -235.1970745 -238.4536905 3.2566160 -235.1974840 1.7764 294.0004 40.0000 -235.1982588 -238.8242736 3.6260149 -235.1974798 1.7764 293.5074 45.0000 -235.1993298 -239.2407298 4.0414000 -235.1973315 1.7764 293.4493 50.0000 -235.1973436 -238.8480716 3.6507280 -235.1974337 1.7764 293.1658 55.0000 -242.3702831 -242.3702831 0.0000000 -242.2899829 1.4284 3.0487 60.0000 -242.3702831 -242.3702831 0.0000000 -242.3702831 1.4245 0.0000 60.000000000000000 QUENCHING END FOR TPAR