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> 6.8419552638190759E-002 -4.9462466529965804E-002 -0.13746316488881785 initial drift of cluster / NP1 for coalescence init> 0.34506088882500396 0.36940686716242649 0.31563545177897256 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8534067712265747E-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) -0.75737 -0.95996 0.16717 force_rgl> df(natom) -0.65777 1.54578 -0.06399 preparo> THERMALIZATION PROCESS AT 299.19309538180238 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -184.04789434855880 3.3907090638081443 -187.43860341236694 3.7923838171335396E-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) 1.08747 3.57058 1.59951 force_rgl> df(natom) -0.38034 -1.39126 -0.72328 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -184.0485932 -186.9824432 2.9338500 -184.0485167 1.7920 326.5062 10.0000 -184.0489439 -187.6778436 3.6288997 -184.0486183 1.7920 326.3448 15.0000 -184.0464909 -186.7797084 2.7332174 -184.0485022 1.7920 326.7912 20.0000 -184.0484205 -186.8629123 2.8144918 -184.0485704 1.7920 327.5445 25.0000 -184.0473723 -186.9677160 2.9203437 -184.0485962 1.7920 326.7154 30.0000 -184.0490204 -187.1152385 3.0662181 -184.0485856 1.7920 326.5796 35.0000 -184.0495297 -187.2714504 3.2219207 -184.0485438 1.7920 327.3955 40.0000 -184.0474049 -187.0179025 2.9704976 -184.0486231 1.7920 326.4620 45.0000 -184.0484291 -187.0243293 2.9759002 -184.0485215 1.7920 324.0372 50.0000 -184.0470438 -186.9320414 2.8849975 -184.0485056 1.7920 327.1878 55.0000 -190.4354050 -190.4354050 0.0000000 -190.3629454 1.4305 3.7039 60.0000 -190.4354050 -190.4354050 0.0000000 -190.4354050 1.4264 0.0000 60.000000000000000 QUENCHING END FOR TPAR