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_77.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 = 77 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: 77 7700 main_MD> Size of nv and nvoiz: 77 7700 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 = 77 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> 7.9577069690781918E-002 -3.8277429088343501E-002 -0.12682101629611253 initial drift of cluster / NP1 for coalescence init> 0.34492882325208191 0.35563800535984708 0.31055686514095265 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8903553911851299E-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) -1.49156 -0.07730 6.20240 force_rgl> df(natom) -1.58467 -0.04985 -0.50202 preparo> THERMALIZATION PROCESS AT 310.66183317723556 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -194.51010843362698 3.6972030067691932 -198.20731144039618 3.8135532203980335E-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) 0.39907 0.79950 0.53038 force_rgl> df(natom) -1.59154 -1.59995 -1.99245 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -194.5075720 -197.6923610 3.1847891 -194.5078191 1.8035 344.2507 10.0000 -194.5071362 -197.7663467 3.2592105 -194.5079555 1.8035 346.2170 15.0000 -194.5088641 -198.2614445 3.7525804 -194.5079020 1.8035 346.1006 20.0000 -194.5073921 -197.6964626 3.1890705 -194.5079681 1.8035 347.0261 25.0000 -194.5080129 -197.9728769 3.4648640 -194.5078164 1.8035 342.3985 30.0000 -194.5066125 -197.5126247 3.0060122 -194.5077411 1.8035 343.2772 35.0000 -194.5060921 -197.5631228 3.0570306 -194.5077176 1.8035 343.0197 40.0000 -194.5076186 -197.8640076 3.3563890 -194.5078065 1.8035 343.4834 45.0000 -194.5081071 -197.8278600 3.3197529 -194.5077937 1.8035 342.6046 50.0000 -194.5077622 -197.7681187 3.2603565 -194.5077790 1.8035 345.1303 55.0000 -201.5840421 -201.5840421 0.0000000 -201.5005366 1.4172 3.8332 60.0000 -201.5840421 -201.5840421 0.0000000 -201.5840421 1.4125 0.0000 60.000000000000000 QUENCHING END FOR TPAR