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_23.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 = 23 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: 23 2300 main_MD> Size of nv and nvoiz: 23 2300 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 = 23 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> -1.0520309104928656E-002 -0.16158487546380199 -0.20044943780694463 initial drift of cluster / NP1 for coalescence init> 0.39015631904294656 0.38045796866434495 0.27020230253766819 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8658042791461023E-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) -1.82879 -2.82067 -0.90657 force_rgl> df(natom) 1.27950 -2.36300 0.18371 preparo> THERMALIZATION PROCESS AT 301.93225833626150 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -53.936050175669010 0.94595457698547736 -54.882004752654488 3.9128900928628774E-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) -1.32256 -2.36358 -1.50249 force_rgl> df(natom) -0.12165 -1.37565 -1.31343 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -53.9356958 -55.0650490 1.1293532 -53.9359354 1.7204 370.3386 10.0000 -53.9363321 -54.8610121 0.9246799 -53.9359993 1.7204 364.2054 15.0000 -53.9357390 -54.8703148 0.9345758 -53.9359140 1.7204 365.0616 20.0000 -53.9355083 -54.9322287 0.9967204 -53.9360059 1.7204 373.0614 25.0000 -53.9356109 -55.1360886 1.2004777 -53.9359892 1.7204 373.4745 30.0000 -53.9357715 -54.7322893 0.7965178 -53.9358966 1.7204 370.6965 35.0000 -53.9363402 -55.0002468 1.0639066 -53.9358927 1.7204 358.7394 40.0000 -53.9347545 -54.8644346 0.9296801 -53.9359694 1.7204 362.1207 45.0000 -53.9349199 -55.0338061 1.0988862 -53.9358950 1.7204 363.0480 50.0000 -53.9367678 -55.0025379 1.0657701 -53.9358426 1.7204 372.6754 55.0000 -56.2590348 -56.2590438 0.0000090 -56.1427494 1.4476 5.2788 60.0000 -56.2590554 -56.2590554 0.0000000 -56.2590546 1.4332 0.0001 65.0000 -56.2590554 -56.2590554 0.0000000 -56.2590554 1.4332 0.0000 65.000000000000000 QUENCHING END FOR TPAR