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_85.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 = 85 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: 85 8500 main_MD> Size of nv and nvoiz: 85 8500 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 = 85 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> 0.10821565198741968 -5.1043887058634725E-002 -0.13833475366615619 initial drift of cluster / NP1 for coalescence init> 0.33896389310398695 0.35857847268141479 0.33509733910853634 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8596158565290337E-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) 0.33174 -0.80972 -1.10992 force_rgl> df(natom) -1.56711 0.80339 -1.52264 preparo> THERMALIZATION PROCESS AT 299.80391798809620 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -217.01609662332243 2.4108443606760934 -219.42694098399852 3.6845997231715189E-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) 1.53552 1.87038 1.39852 force_rgl> df(natom) 0.03354 1.13428 0.23899 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -217.0166541 -220.2504805 3.2338263 -217.0158525 1.7450 254.0744 10.0000 -217.0157031 -219.5896285 2.5739254 -217.0160859 1.7450 258.3814 15.0000 -217.0151819 -219.6737102 2.6585283 -217.0159720 1.7450 255.4469 20.0000 -217.0151116 -219.7344565 2.7193449 -217.0160508 1.7450 257.9996 25.0000 -217.0163832 -220.0159645 2.9995813 -217.0159981 1.7450 258.8852 30.0000 -217.0166565 -219.9712151 2.9545586 -217.0159547 1.7450 258.1015 35.0000 -217.0157778 -219.7549629 2.7391850 -217.0160021 1.7450 256.7779 40.0000 -217.0155060 -219.6109840 2.5954781 -217.0160161 1.7450 255.7239 45.0000 -217.0155758 -219.9336151 2.9180393 -217.0159071 1.7450 254.2058 50.0000 -217.0162869 -219.6790348 2.6627479 -217.0159934 1.7450 254.2374 55.0000 -222.8381132 -222.8381152 0.0000021 -222.7526926 1.4482 3.0956 60.0000 -222.8381362 -222.8381362 0.0000000 -222.8381329 1.4438 0.0000 65.0000 -222.8381363 -222.8381363 0.0000000 -222.8381363 1.4438 0.0000 65.000000000000000 QUENCHING END FOR TPAR