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_73.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 = 73 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: 73 7300 main_MD> Size of nv and nvoiz: 73 7300 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 = 73 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> 2.0267181064193427E-002 1.5300750691562164E-003 5.9673131538650108E-002 initial drift of cluster / NP1 for coalescence init> 0.28036508027035018 0.32398965080012965 0.31455415949450649 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9474241988141118E-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) -0.96477 0.79900 -2.67279 force_rgl> df(natom) 0.31204 -1.63365 1.04335 preparo> THERMALIZATION PROCESS AT 328.18530817130932 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -184.02948177535580 3.3800390859701430 -187.40952086132594 3.8010384678502683E-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) -0.68398 -0.40221 -1.23514 force_rgl> df(natom) -0.13327 -0.23510 -0.06941 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -184.0289491 -187.4866716 3.4577225 -184.0289214 1.7932 358.0083 10.0000 -184.0274468 -186.9385273 2.9110805 -184.0289818 1.7932 356.5656 15.0000 -184.0279638 -186.9775270 2.9495632 -184.0289024 1.7932 357.7438 20.0000 -184.0283998 -187.2906021 3.2622023 -184.0290099 1.7932 357.8009 25.0000 -184.0286689 -187.2888718 3.2602029 -184.0290082 1.7932 357.9342 30.0000 -184.0279683 -186.9927811 2.9648128 -184.0288647 1.7932 356.8466 35.0000 -184.0283788 -187.0479238 3.0195451 -184.0289341 1.7932 359.6013 40.0000 -184.0287015 -187.4022691 3.3735676 -184.0290061 1.7932 357.5406 45.0000 -184.0302458 -187.8048791 3.7746334 -184.0289573 1.7932 358.1238 50.0000 -184.0282666 -187.3902010 3.3619344 -184.0289766 1.7932 358.5653 55.0000 -191.0121216 -191.0121216 0.0000000 -190.9410603 1.3974 3.8424 60.0000 -191.0121216 -191.0121216 0.0000000 -191.0121216 1.3934 0.0000 60.000000000000000 QUENCHING END FOR TPAR