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_44.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 = 44 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: 44 4400 main_MD> Size of nv and nvoiz: 44 4400 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 = 44 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> -8.1144221621623942E-003 -3.2843044071864440E-002 8.4220311997278627E-003 initial drift of cluster / NP1 for coalescence init> 0.31002900563552305 0.31014631386402636 0.30138837677034502 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8994802489947684E-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) 0.56609 -0.47981 2.67354 force_rgl> df(natom) -1.85599 -0.07547 4.44654 preparo> THERMALIZATION PROCESS AT 312.74162585304958 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -108.08829035321233 1.9052892108162520 -109.99357956402858 3.7827087617667927E-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) 1.71415 1.16824 0.70908 force_rgl> df(natom) -0.14285 -0.45031 -0.38991 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -108.0891557 -109.9765502 1.8873945 -108.0887020 1.7420 328.6424 10.0000 -108.0888214 -110.0363782 1.9475568 -108.0885936 1.7420 329.6345 15.0000 -108.0883207 -109.9179300 1.8296093 -108.0885893 1.7420 327.6196 20.0000 -108.0885514 -109.7601825 1.6716310 -108.0885909 1.7420 328.7578 25.0000 -108.0888799 -110.2066033 2.1177234 -108.0886596 1.7420 333.1934 30.0000 -108.0874806 -109.7066551 1.6191745 -108.0885999 1.7420 331.6883 35.0000 -108.0886717 -109.8821870 1.7935153 -108.0886810 1.7420 332.7091 40.0000 -108.0890136 -109.8721693 1.7831556 -108.0886744 1.7420 330.4452 45.0000 -108.0882351 -109.7879613 1.6997263 -108.0886291 1.7420 329.4083 50.0000 -108.0887169 -109.7917548 1.7030379 -108.0886682 1.7420 325.8378 55.0000 -111.9518720 -111.9520360 0.0001640 -111.8351969 1.4414 4.2990 60.0000 -111.9523781 -111.9523781 0.0000000 -111.9523582 1.4320 0.0012 65.0000 -111.9523781 -111.9523781 0.0000000 -111.9523781 1.4320 0.0000 65.000000000000000 QUENCHING END FOR TPAR