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_34.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 = 34 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: 34 3400 main_MD> Size of nv and nvoiz: 34 3400 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 = 34 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> 0.16330235381049824 -6.0874583245566029E-002 -0.22108034243978547 initial drift of cluster / NP1 for coalescence init> 0.41838104861619374 0.32599662880267094 0.24853271110101360 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9767987710577065E-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) -3.28801 -3.63395 -3.25957 force_rgl> df(natom) -0.55490 -0.30311 0.96001 preparo> THERMALIZATION PROCESS AT 338.26667395669290 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -81.545188248940576 1.2512288741673621 -82.796417123107943 3.9505813976776073E-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) -0.49784 -0.92774 -0.22166 force_rgl> df(natom) 1.41802 1.06277 1.12960 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -81.5469146 -83.5270338 1.9801192 -81.5467444 1.7869 402.1445 10.0000 -81.5476362 -83.3264125 1.7787763 -81.5467218 1.7869 396.4784 15.0000 -81.5466930 -83.5700360 2.0233430 -81.5468597 1.7868 406.9474 20.0000 -81.5464872 -83.1891944 1.6427072 -81.5467087 1.7869 386.4349 25.0000 -81.5462426 -83.0687856 1.5225430 -81.5467340 1.7869 382.7323 30.0000 -81.5465392 -83.3359708 1.7894316 -81.5466992 1.7869 387.3549 35.0000 -81.5465002 -83.1957305 1.6492302 -81.5466660 1.7869 385.4700 40.0000 -81.5466410 -83.1996613 1.6530203 -81.5466663 1.7869 391.3311 45.0000 -81.5457013 -83.2674086 1.7217073 -81.5467680 1.7869 398.2279 50.0000 -81.5477828 -83.4812001 1.9334173 -81.5467289 1.7869 403.3064 55.0000 -85.1238807 -85.1238921 0.0000113 -85.0671232 1.4514 4.4215 60.0000 -85.1239344 -85.1239344 0.0000000 -85.1239293 1.4460 0.0002 65.0000 -85.1239344 -85.1239344 0.0000000 -85.1239344 1.4460 0.0000 65.000000000000000 QUENCHING END FOR TPAR