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_24.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 = 24 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: 24 2400 main_MD> Size of nv and nvoiz: 24 2400 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 = 24 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> -6.9635625476709137E-002 6.9169373837757080E-003 4.3409045256953029E-002 initial drift of cluster / NP1 for coalescence init> 0.33027195985566882 0.36155597048053512 0.26150806934305820 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8377922826218092E-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) -3.83670 -1.30658 -0.70454 force_rgl> df(natom) 0.01570 -0.81271 -1.46046 preparo> THERMALIZATION PROCESS AT 293.10101467361164 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -57.100625226332781 0.69101537497764542 -57.791640601310426 3.7412920442691047E-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) 0.42121 0.29297 0.44769 force_rgl> df(natom) -0.09268 -0.69616 0.00602 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -57.1006535 -57.8871507 0.7864972 -57.1007191 1.6465 257.2318 10.0000 -57.1001742 -57.7815959 0.6814217 -57.1008671 1.6465 259.5518 15.0000 -57.1009980 -58.1033764 1.0023783 -57.1007909 1.6465 262.0735 20.0000 -57.1001621 -57.8429437 0.7427815 -57.1008636 1.6465 264.4349 25.0000 -57.1006643 -57.8548190 0.7541547 -57.1008378 1.6465 265.8126 30.0000 -57.1002490 -57.9020061 0.8017571 -57.1007954 1.6465 261.0636 35.0000 -57.1003964 -57.7109806 0.6105842 -57.1007812 1.6465 257.7137 40.0000 -57.1009633 -57.9842565 0.8832932 -57.1007862 1.6465 258.3168 45.0000 -57.1011122 -57.9486744 0.8475622 -57.1008353 1.6465 260.6814 50.0000 -57.1012271 -58.0138758 0.9126487 -57.1008272 1.6465 260.7750 55.0000 -58.8096945 -58.8096945 0.0000000 -58.7838936 1.4442 2.8321 60.0000 -58.8096945 -58.8096945 0.0000000 -58.8096945 1.4411 0.0000 60.000000000000000 QUENCHING END FOR TPAR