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_57.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 = 57 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: 57 5700 main_MD> Size of nv and nvoiz: 57 5700 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 = 57 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> 3.7358176035681992E-002 -3.1238160593648513E-002 7.8109627098760920E-004 initial drift of cluster / NP1 for coalescence init> 0.30476048928180072 0.28705857379818089 0.29821674975712026 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9355495503022896E-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) 1.80727 0.06534 -0.90922 force_rgl> df(natom) -0.82698 -0.47626 0.91502 preparo> THERMALIZATION PROCESS AT 323.89328410490572 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -142.15844371347879 1.9357079188245738 -144.09415163230335 3.7696976297109158E-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) 0.44673 1.41566 -0.00615 force_rgl> df(natom) -0.34489 -1.05406 -1.65995 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -142.1611604 -145.1113011 2.9501408 -142.1598181 1.7548 331.9217 10.0000 -142.1605648 -144.6920498 2.5314850 -142.1597647 1.7548 334.9803 15.0000 -142.1603166 -144.9653835 2.8050669 -142.1597048 1.7548 334.0770 20.0000 -142.1597591 -144.5479684 2.3882093 -142.1597158 1.7548 335.4404 25.0000 -142.1587627 -144.6231405 2.4643778 -142.1597505 1.7548 333.8857 30.0000 -142.1593227 -144.4601553 2.3008326 -142.1598603 1.7548 343.5623 35.0000 -142.1599606 -144.9592794 2.7993188 -142.1598742 1.7548 343.8929 40.0000 -142.1606591 -144.8692688 2.7086097 -142.1599187 1.7548 344.4801 45.0000 -142.1605140 -145.0211448 2.8606308 -142.1597887 1.7548 345.6695 50.0000 -142.1602181 -144.9556310 2.7954130 -142.1597659 1.7548 344.6876 55.0000 -147.2250516 -147.2250516 0.0000000 -147.1669235 1.4167 3.3100 60.0000 -147.2250518 -147.2250518 0.0000000 -147.2250518 1.4128 0.0000 60.000000000000000 QUENCHING END FOR TPAR