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_40.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 = 40 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: 40 4000 main_MD> Size of nv and nvoiz: 40 4000 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 = 40 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> -1.8792455606487124E-003 -3.9258415212701438E-002 2.2797610169234873E-003 initial drift of cluster / NP1 for coalescence init> 0.32697799509834991 0.30862195592182845 0.29400460753001650 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) -0.25085 1.28958 0.42001 force_rgl> df(natom) 2.13042 1.96303 2.48672 preparo> THERMALIZATION PROCESS AT 296.27581694673091 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -98.742627489378222 1.3957949931137157 -100.13842248249193 3.6015766206785573E-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) 0.62574 1.20539 0.40873 force_rgl> df(natom) -0.97593 -0.39796 -0.80017 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -98.7417504 -99.8144204 1.0726700 -98.7419916 1.6465 225.0596 10.0000 -98.7423606 -99.8706254 1.1282647 -98.7420629 1.6465 227.6993 15.0000 -98.7420195 -99.9933518 1.2513324 -98.7420724 1.6465 219.8104 20.0000 -98.7423098 -99.8939221 1.1516123 -98.7420345 1.6465 220.7190 25.0000 -98.7417637 -99.7565804 1.0148166 -98.7420856 1.6465 221.6869 30.0000 -98.7422587 -99.9672042 1.2249455 -98.7421066 1.6465 224.5960 35.0000 -98.7418118 -99.8867689 1.1449572 -98.7420764 1.6465 226.8884 40.0000 -98.7419110 -100.0270453 1.2851343 -98.7421134 1.6465 227.2977 45.0000 -98.7425982 -100.0614736 1.3188754 -98.7420556 1.6465 225.9024 50.0000 -98.7420797 -99.9560673 1.2139875 -98.7420511 1.6465 224.2270 55.0000 -101.0775519 -101.0775519 0.0000000 -101.0366981 1.4503 2.5287 60.0000 -101.0775519 -101.0775519 0.0000000 -101.0775519 1.4468 0.0000 60.000000000000000 QUENCHING END FOR TPAR