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_75.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 = 75 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: 75 7500 main_MD> Size of nv and nvoiz: 75 7500 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 = 75 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> 1.5129337695239447E-002 1.0666113577801848E-002 7.1841465714346381E-002 initial drift of cluster / NP1 for coalescence init> 0.27491394234225436 0.32390251093618294 0.31375254027932975 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6802858051509617E-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) -0.85655 0.72628 -1.71387 force_rgl> df(natom) -6.55808 1.23844 -4.32825 preparo> THERMALIZATION PROCESS AT 1171.3351732035455 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -170.15522462599927 9.2722716996780452 -179.42749632567731 6.1125152443277937E-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) -1.72871 -1.34329 -1.34305 force_rgl> df(natom) 2.61825 1.70242 0.62726 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -170.1582643 -180.0537530 9.8954887 -170.1582529 2.8728 965.8033 10.0000 -170.1633454 -180.7549408 10.5915954 -170.1585130 2.8728 992.4719 15.0000 -170.1547621 -178.5090306 8.3542686 -170.1585799 2.8728 976.4215 20.0000 -170.1577008 -180.0130676 9.8553669 -170.1586059 2.8728 984.7254 25.0000 -170.1612160 -180.4241834 10.2629674 -170.1582472 2.8728 987.4165 30.0000 -170.1560951 -178.7043452 8.5482500 -170.1587128 2.8728 1004.0111 35.0000 -170.1629795 -180.4656100 10.3026304 -170.1586316 2.8728 1017.1314 40.0000 -170.1601470 -180.4462819 10.2861350 -170.1585636 2.8728 990.2848 45.0000 -170.1602048 -179.8014690 9.6412641 -170.1584151 2.8728 974.1131 50.0000 -170.1599917 -179.9157517 9.7557600 -170.1583447 2.8728 992.6711 55.0000 -192.6668967 -192.7045624 0.0376657 -191.2915055 1.6845 17.5615 60.0000 -193.3234389 -193.3246006 0.0011617 -193.0974768 1.5830 1.0309 65.0000 -193.3554923 -193.3555974 0.0001050 -193.3454249 1.5690 0.0587 70.0000 -193.3599796 -193.3599842 0.0000046 -193.3584137 1.5683 0.0086 75.0000 -193.3600508 -193.3600508 0.0000000 -193.3600377 1.5682 0.0001 80.0000 -193.3600511 -193.3600511 0.0000000 -193.3600510 1.5682 0.0000 80.000000000000000 QUENCHING END FOR TPAR