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_72.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 = 72 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: 72 7200 main_MD> Size of nv and nvoiz: 72 7200 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 = 72 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> 1.4550651437465787E-002 3.0916196720064525E-003 5.1211588536900540E-002 initial drift of cluster / NP1 for coalescence init> 0.28187349381750199 0.32831150228833433 0.31369633443742012 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.8004773519122246E-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) 1.00797 -2.91228 0.08372 force_rgl> df(natom) 0.31341 3.30209 2.23934 preparo> THERMALIZATION PROCESS AT 1246.9152753844824 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -162.08235626104090 9.4314144039020160 -171.51377066494291 6.1945225304951021E-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) 0.85982 -0.31162 -0.66984 force_rgl> df(natom) -3.04393 -0.45835 -1.28472 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -162.0757324 -171.5154564 9.4397239 -162.0800081 2.9075 1015.5230 10.0000 -162.0850035 -172.4229981 10.3379946 -162.0800854 2.9075 1033.2864 15.0000 -162.0804564 -171.3921533 9.3116969 -162.0803991 2.9075 1074.5894 20.0000 -162.0765524 -170.5925431 8.5159907 -162.0803352 2.9075 1066.4143 25.0000 -162.0835317 -172.3733296 10.2897979 -162.0803462 2.9075 1029.7667 30.0000 -162.0763231 -172.3017759 10.2254528 -162.0803173 2.9075 1048.1263 35.0000 -162.0814258 -171.5127793 9.4313536 -162.0805417 2.9075 1050.5044 40.0000 -162.0803963 -171.9897784 9.9093821 -162.0805206 2.9075 1081.4325 45.0000 -162.0787036 -170.3200413 8.2413377 -162.0804207 2.9075 1037.1516 50.0000 -162.0822701 -172.0478387 9.9655687 -162.0803352 2.9075 1049.9633 55.0000 -184.8406438 -184.8423041 0.0016602 -183.5288368 1.6682 18.2844 60.0000 -184.9888942 -185.0182302 0.0293360 -184.8775980 1.5902 0.3860 65.0000 -185.7049946 -185.7050051 0.0000106 -185.5290630 1.5526 1.2222 70.0000 -185.7051417 -185.7051419 0.0000002 -185.7051101 1.5424 0.0002 75.0000 -185.7051483 -185.7051484 0.0000000 -185.7051463 1.5424 0.0000 75.000000000000000 QUENCHING END FOR TPAR