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_99.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 = 99 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: 99 9900 main_MD> Size of nv and nvoiz: 99 9900 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 = 99 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> 6.7492436835652786E-002 -2.6216994835201450E-002 -8.8075057840227858E-002 initial drift of cluster / NP1 for coalescence init> 0.33940762881737829 0.35154484106659434 0.34410637304023162 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8688908061180978E-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) 1.01683 0.20260 1.73706 force_rgl> df(natom) 1.97251 -3.03719 0.29677 preparo> THERMALIZATION PROCESS AT 302.83672515485188 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -253.95958947936205 3.0522850911227271 -257.01187457048479 3.7370769243427488E-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) -1.26033 -0.83733 -1.22128 force_rgl> df(natom) -1.14754 -2.67330 -0.88992 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -253.9625772 -257.6967975 3.7342203 -253.9617312 1.7798 291.7082 10.0000 -253.9630425 -257.9649667 4.0019243 -253.9617952 1.7798 291.4650 15.0000 -253.9617627 -257.8281713 3.8664086 -253.9616997 1.7798 291.7258 20.0000 -253.9628275 -257.5719153 3.6090879 -253.9617063 1.7798 289.9227 25.0000 -253.9613564 -257.6756392 3.7142828 -253.9617093 1.7798 288.6930 30.0000 -253.9596178 -257.2235296 3.2639118 -253.9615924 1.7798 288.6097 35.0000 -253.9607318 -257.6376282 3.6768963 -253.9615973 1.7798 287.6077 40.0000 -253.9621228 -257.8892267 3.9271039 -253.9615809 1.7798 287.7086 45.0000 -253.9616390 -257.8326042 3.8709651 -253.9614763 1.7798 286.8107 50.0000 -253.9610752 -257.3542848 3.3932096 -253.9616242 1.7798 289.0314 55.0000 -261.5437395 -261.5437398 0.0000003 -261.4445809 1.4301 3.1631 60.0000 -261.5437407 -261.5437407 0.0000000 -261.5437406 1.4255 0.0000 60.000000000000000 QUENCHING END FOR TPAR