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_16.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 = 16 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: 16 1600 main_MD> Size of nv and nvoiz: 16 1600 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 = 16 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> -0.11273599670635548 1.5418427588066663E-002 5.0149228899343257E-003 initial drift of cluster / NP1 for coalescence init> 0.41789805628362547 0.34132905066584646 0.24341205991666728 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8440539439750602E-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) -1.16953 -0.77848 0.57244 force_rgl> df(natom) 1.21821 0.09915 -0.17460 preparo> THERMALIZATION PROCESS AT 295.14759073435602 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -36.651878363605313 0.24236130915159479 -36.894239672756910 3.9607827977994412E-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) 0.87445 1.27054 1.28520 force_rgl> df(natom) -0.05656 1.04810 -0.89823 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -36.6525340 -37.3404984 0.6879644 -36.6527815 1.6611 327.8189 10.0000 -36.6525817 -37.2014988 0.5489171 -36.6527624 1.6611 340.0906 15.0000 -36.6524357 -37.2466218 0.5941861 -36.6527831 1.6611 330.8423 20.0000 -36.6526372 -37.2231777 0.5705405 -36.6527762 1.6611 331.5067 25.0000 -36.6533293 -37.4056149 0.7522856 -36.6527510 1.6611 332.5897 30.0000 -36.6524323 -37.3572887 0.7048564 -36.6527454 1.6611 332.8887 35.0000 -36.6527505 -37.4040545 0.7513040 -36.6527191 1.6611 324.8804 40.0000 -36.6524512 -37.4271318 0.7746806 -36.6527765 1.6611 336.8955 45.0000 -36.6528897 -37.3909496 0.7380599 -36.6527406 1.6611 333.5140 50.0000 -36.6530083 -37.2792152 0.6262069 -36.6527382 1.6611 337.8779 55.0000 -38.0756123 -38.0756123 0.0000000 -38.0542512 1.4404 3.9033 60.0000 -38.0756123 -38.0756123 0.0000000 -38.0756123 1.4370 0.0000 60.000000000000000 QUENCHING END FOR TPAR