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_45.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 = 45 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: 45 4500 main_MD> Size of nv and nvoiz: 45 4500 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 = 45 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> -2.3556899085195464E-002 -1.5389841792329642E-002 -1.8307564980560187E-003 initial drift of cluster / NP1 for coalescence init> 0.31363215629176600 0.31665720142759268 0.29931612213189601 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.5931191973533325E-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) 3.62171 1.55095 -0.51789 force_rgl> df(natom) 1.22757 4.22975 4.00410 preparo> THERMALIZATION PROCESS AT 1117.5089772019212 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -96.323476595400791 8.3196810433988642 -104.64315763879965 6.2066247099591655E-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) 1.03672 2.44080 1.83766 force_rgl> df(natom) 1.56600 -1.24814 3.08256 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -96.3177440 -103.0590387 6.7412948 -96.3210470 2.8794 1207.8881 10.0000 -96.3246020 -104.4064365 8.0818346 -96.3211653 2.8794 1206.9822 15.0000 -96.3199848 -102.7458116 6.4258268 -96.3208294 2.8794 1219.5297 20.0000 -96.3193950 -104.8030315 8.4836365 -96.3212145 2.8794 1202.0778 25.0000 -96.3179162 -103.3950273 7.0771111 -96.3208964 2.8794 1205.8836 30.0000 -96.3210816 -103.3045050 6.9834234 -96.3213486 2.8794 1204.4753 35.0000 -96.3221123 -105.0599973 8.7378851 -96.3211710 2.8794 1224.6691 40.0000 -96.3196786 -102.6556734 6.3359949 -96.3211617 2.8794 1216.0139 45.0000 -96.3215319 -104.3264379 8.0049060 -96.3210942 2.8794 1231.0193 50.0000 -96.3218921 -103.8179768 7.4960847 -96.3209766 2.8794 1201.7346 55.0000 -113.2115525 -113.2585240 0.0469715 -112.1638720 1.6272 21.9003 60.0000 -113.4113609 -113.4127189 0.0013580 -113.3559224 1.5329 0.4849 65.0000 -113.4484998 -113.4485244 0.0000246 -113.4366188 1.5266 0.0912 70.0000 -113.5183478 -113.5186949 0.0003471 -113.4676418 1.5241 0.2700 75.0000 -113.5204050 -113.5204051 0.0000001 -113.5202121 1.5200 0.0042 80.0000 -113.5204064 -113.5204064 0.0000000 -113.5204062 1.5199 0.0000 80.000000000000000 QUENCHING END FOR TPAR