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_20.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 = 20 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: 20 2000 main_MD> Size of nv and nvoiz: 20 2000 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 = 20 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> -1.1089514942169388E-002 -0.13804340827116873 -0.24978848034827336 initial drift of cluster / NP1 for coalescence init> 0.39885084672960003 0.37947439640333092 0.24671638216840366 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7869092535041397E-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) -0.70799 3.68705 0.10578 force_rgl> df(natom) 0.94866 0.77871 -0.28912 preparo> THERMALIZATION PROCESS AT 279.55930041282170 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -47.225237781111943 0.55612412640934750 -47.781361907521287 3.6936502772814077E-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) -0.47035 -1.77830 -1.41578 force_rgl> df(natom) 1.68862 1.07164 0.33244 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -47.2261954 -47.9446368 0.7184414 -47.2254201 1.5981 219.5971 10.0000 -47.2252702 -47.8329661 0.6076960 -47.2254628 1.5981 227.5667 15.0000 -47.2254866 -47.8656001 0.6401135 -47.2254409 1.5981 226.9260 20.0000 -47.2254722 -47.8156998 0.5902276 -47.2254961 1.5980 227.3842 25.0000 -47.2256670 -47.9156628 0.6899958 -47.2254468 1.5981 228.1574 30.0000 -47.2253954 -47.6453788 0.4199834 -47.2254361 1.5981 227.6192 35.0000 -47.2250580 -47.8219923 0.5969344 -47.2254286 1.5981 227.0144 40.0000 -47.2249949 -47.8152179 0.5902230 -47.2254470 1.5981 226.6915 45.0000 -47.2254059 -47.8324535 0.6070476 -47.2254483 1.5981 226.8774 50.0000 -47.2255254 -47.9236812 0.6981558 -47.2254771 1.5980 228.0878 55.0000 -48.4184351 -48.4184351 0.0000000 -48.4067898 1.4377 2.1192 60.0000 -48.4184351 -48.4184351 0.0000000 -48.4184351 1.4361 0.0000 60.000000000000000 QUENCHING END FOR TPAR