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_53.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 = 53 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: 53 5300 main_MD> Size of nv and nvoiz: 53 5300 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 = 53 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> -1.4940002230070979E-002 -3.0115491745969093E-002 -2.5081484578926450E-002 initial drift of cluster / NP1 for coalescence init> 0.28680675883517637 0.29824306311865079 0.29923963897384653 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6314128458628044E-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) 1.19545 -2.26061 -4.03883 force_rgl> df(natom) 1.33413 2.23307 2.16054 preparo> THERMALIZATION PROCESS AT 1142.2738894060869 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -113.69791974500903 7.0104186631402152 -120.70833840814925 6.5147993113020338E-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) -1.52110 -0.48767 -0.80057 force_rgl> df(natom) 1.93516 -1.30115 1.61426 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -113.7025502 -121.2416907 7.5391405 -113.7050069 3.0224 1261.0766 10.0000 -113.6968001 -121.5770958 7.8802958 -113.7049080 3.0224 1244.9054 15.0000 -113.7047399 -121.4425107 7.7377708 -113.7046684 3.0224 1207.8211 20.0000 -113.7105491 -123.8453963 10.1348472 -113.7044152 3.0224 1197.3364 25.0000 -113.7083317 -122.3595940 8.6512623 -113.7044178 3.0224 1210.0430 30.0000 -113.7050974 -122.6344083 8.9293109 -113.7047620 3.0224 1254.0860 35.0000 -113.7084462 -123.3465785 9.6381323 -113.7046723 3.0224 1238.5842 40.0000 -113.7043884 -122.3331924 8.6288041 -113.7048350 3.0224 1208.0556 45.0000 -113.7000906 -121.1953840 7.4952934 -113.7045527 3.0224 1197.7149 50.0000 -113.7008526 -122.2197648 8.5189122 -113.7045299 3.0224 1211.1059 55.0000 -133.4691562 -133.4822362 0.0130800 -132.6474283 1.6799 20.8771 60.0000 -133.9211566 -133.9211856 0.0000290 -133.8027417 1.5980 1.1462 65.0000 -133.9980486 -133.9980602 0.0000116 -133.9499055 1.5876 0.2826 70.0000 -133.9981394 -133.9981394 0.0000000 -133.9981306 1.5842 0.0002 75.0000 -133.9981394 -133.9981394 0.0000000 -133.9981394 1.5842 0.0000 75.000000000000000 QUENCHING END FOR TPAR