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_98.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 = 98 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: 98 9800 main_MD> Size of nv and nvoiz: 98 9800 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 = 98 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> 0.13015318990076491 7.1599284724126244E-002 -4.5231572568937541E-002 initial drift of cluster / NP1 for coalescence init> 0.31872783237096503 0.33087792184521209 0.30252601449808664 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) -1.85126 -0.44735 -0.52003 force_rgl> df(natom) -0.55324 1.17217 0.42471 preparo> THERMALIZATION PROCESS AT 313.80530449830553 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -250.86936759557602 3.4580457711044406 -254.32741336668047 3.7771734604685834E-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) 1.04850 1.64438 0.29236 force_rgl> df(natom) 0.39960 0.41672 1.43385 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -250.8702025 -254.7375823 3.8673798 -250.8696611 1.7986 293.0070 10.0000 -250.8699895 -254.6232318 3.7532422 -250.8697533 1.7986 295.1826 15.0000 -250.8707390 -254.7682129 3.8974739 -250.8697883 1.7986 294.4528 20.0000 -250.8700874 -254.2891293 3.4190419 -250.8698020 1.7985 293.1991 25.0000 -250.8701428 -254.5700411 3.6998983 -250.8697398 1.7986 290.9928 30.0000 -250.8699175 -254.9290170 4.0590995 -250.8698602 1.7985 291.6468 35.0000 -250.8694101 -254.3966665 3.5272563 -250.8697719 1.7986 293.4592 40.0000 -250.8691628 -254.4784860 3.6093232 -250.8698979 1.7985 294.5044 45.0000 -250.8683163 -254.4001252 3.5318089 -250.8698231 1.7985 294.7136 50.0000 -250.8703237 -254.7911237 3.9208000 -250.8696840 1.7986 293.6458 55.0000 -258.3693647 -258.3693841 0.0000194 -258.2816202 1.4499 2.9626 60.0000 -258.3696138 -258.3696143 0.0000005 -258.3695515 1.4457 0.0003 65.0000 -258.3696248 -258.3696248 0.0000000 -258.3696215 1.4457 0.0000 70.0000 -258.3696256 -258.3696256 0.0000000 -258.3696253 1.4457 0.0000 70.000000000000000 QUENCHING END FOR TPAR