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_29.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 = 29 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: 29 2900 main_MD> Size of nv and nvoiz: 29 2900 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 = 29 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> 8.4875685086083813E-002 -8.6971581684006163E-002 -0.24789115276019952 initial drift of cluster / NP1 for coalescence init> 0.42030384028507051 0.34642405065576937 0.23494992043163335 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9855264018878724E-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) 0.36879 -1.14680 -1.85296 force_rgl> df(natom) -1.95608 -0.37558 0.73597 preparo> THERMALIZATION PROCESS AT 343.65281510097077 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -69.404982833046219 1.0245571887589660 -70.429540021805181 3.8248366662820612E-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) -0.76364 -1.95280 -3.07104 force_rgl> df(natom) 0.42194 -0.39918 0.01480 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -69.4047034 -70.3111427 0.9064393 -69.4054022 1.7104 323.1861 10.0000 -69.4053391 -70.5673022 1.1619631 -69.4054365 1.7104 317.9829 15.0000 -69.4057786 -70.7494250 1.3436465 -69.4053094 1.7104 320.5932 20.0000 -69.4045740 -70.3004448 0.8958708 -69.4053920 1.7104 315.5142 25.0000 -69.4048280 -70.5308956 1.1260676 -69.4054326 1.7104 326.6543 30.0000 -69.4048549 -70.5629379 1.1580830 -69.4054133 1.7104 323.4065 35.0000 -69.4056959 -70.6161641 1.2104683 -69.4053675 1.7104 319.2568 40.0000 -69.4063775 -70.5186649 1.1122874 -69.4054081 1.7104 311.8610 45.0000 -69.4057600 -70.7249748 1.3192148 -69.4053368 1.7104 310.6470 50.0000 -69.4061714 -70.7344441 1.3282727 -69.4053751 1.7104 308.7049 55.0000 -71.8033165 -71.8033195 0.0000030 -71.7601719 1.4609 3.2504 60.0000 -71.8033467 -71.8033467 0.0000001 -71.8033400 1.4563 0.0002 65.0000 -71.8033472 -71.8033472 0.0000000 -71.8033471 1.4563 0.0000 65.000000000000000 QUENCHING END FOR TPAR