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_18.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 = 18 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: 18 1800 main_MD> Size of nv and nvoiz: 18 1800 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 = 18 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> -6.8845524145188283E-002 1.5802041308417988E-002 2.2150258155001268E-002 initial drift of cluster / NP1 for coalescence init> 0.40300007812716898 0.35106254603535580 0.27492525996928968 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6393399734926703E-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) 2.15187 -2.90366 0.12007 force_rgl> df(natom) -2.97012 3.32002 1.08056 preparo> THERMALIZATION PROCESS AT 1148.2007479376628 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -35.903866453775478 2.4773449279442255 -38.381211381719702 5.9501423681766297E-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) -0.76169 -3.03184 -2.11256 force_rgl> df(natom) 2.44234 2.55261 1.05907 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -35.9051688 -39.5151725 3.6100038 -35.9044436 2.5036 1196.3016 10.0000 -35.9045427 -38.6587380 2.7541953 -35.9045736 2.5036 1268.6822 15.0000 -35.9052097 -38.7842916 2.8790819 -35.9046473 2.5036 1255.7356 20.0000 -35.9012725 -38.1792506 2.2779781 -35.9044586 2.5036 1220.7250 25.0000 -35.9019172 -38.0600216 2.1581045 -35.9043960 2.5036 1169.3436 30.0000 -35.9066331 -39.3886106 3.4819775 -35.9044462 2.5036 1252.7546 35.0000 -35.9047266 -39.2100113 3.3052847 -35.9044588 2.5036 1179.6409 40.0000 -35.9024567 -38.9438632 3.0414066 -35.9044898 2.5036 1210.3616 45.0000 -35.9046695 -38.5793178 2.6746483 -35.9047314 2.5036 1282.7584 50.0000 -35.9018827 -38.1119873 2.2101046 -35.9044586 2.5036 1218.9393 55.0000 -42.6309678 -42.6309679 0.0000001 -42.1285664 1.5974 27.0900 60.0000 -42.6309685 -42.6309685 0.0000000 -42.6309685 1.5243 0.0000 60.000000000000000 QUENCHING END FOR TPAR