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_58.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 = 58 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: 58 5800 main_MD> Size of nv and nvoiz: 58 5800 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 = 58 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> 3.8225718752855922E-002 -3.4480172564407989E-002 7.6675466892298077E-003 initial drift of cluster / NP1 for coalescence init> 0.29954889801815587 0.28270839461529701 0.29577820402154537 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) 1.59103 1.81448 -0.50717 force_rgl> df(natom) -0.46311 1.98048 0.37758 preparo> THERMALIZATION PROCESS AT 301.57098100113035 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -145.11970820541219 2.4379410113595337 -147.55764921677172 3.7121680810582580E-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) -3.10735 -3.10432 -2.20706 force_rgl> df(natom) -2.38786 -1.08643 -1.08227 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -145.1200259 -147.7055255 2.5854996 -145.1195986 1.7339 321.0122 10.0000 -145.1196052 -147.6996374 2.5800322 -145.1196032 1.7339 323.0939 15.0000 -145.1193931 -147.3457105 2.2263174 -145.1197274 1.7339 322.6950 20.0000 -145.1199581 -147.7015856 2.5816275 -145.1197357 1.7339 322.9792 25.0000 -145.1205941 -147.6695647 2.5489705 -145.1195789 1.7339 321.6566 30.0000 -145.1196497 -147.4554104 2.3357607 -145.1196551 1.7339 323.7697 35.0000 -145.1213336 -148.0224258 2.9010922 -145.1196251 1.7339 319.5567 40.0000 -145.1197152 -147.5196386 2.3999235 -145.1197313 1.7339 321.0014 45.0000 -145.1196112 -147.5455810 2.4259698 -145.1197034 1.7339 322.0635 50.0000 -145.1196978 -147.4276870 2.3079892 -145.1196168 1.7339 319.9563 55.0000 -149.8098984 -149.8098984 0.0000000 -149.7487407 1.4250 3.4635 60.0000 -149.8098984 -149.8098984 0.0000000 -149.8098984 1.4209 0.0000 60.000000000000000 QUENCHING END FOR TPAR