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_35.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 = 35 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: 35 3500 main_MD> Size of nv and nvoiz: 35 3500 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 = 35 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> -5.2975644049993165E-002 -1.1839671928370267E-002 -3.8526567963074855E-003 initial drift of cluster / NP1 for coalescence init> 0.30400854836133173 0.31391977370455793 0.28894514900991081 scaling for velocity /for coalescence NP1 init.f90 > facguy = 2.0735620181446392E-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) -1.18833 -0.44337 0.74141 force_rgl> df(natom) 1.26130 -1.68247 1.73315 preparo> THERMALIZATION PROCESS AT 375.27372963888376 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -82.207469782712295 3.0386100608201918 -85.246079843532485 4.3046407156226743E-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) -1.67670 -0.90825 -0.18904 force_rgl> df(natom) 0.12856 1.40587 -0.50231 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -82.2068265 -85.4553797 3.2485532 -82.2063800 1.9667 622.9596 10.0000 -82.2067014 -85.1116743 2.9049729 -82.2065451 1.9667 668.0708 15.0000 -82.2057410 -85.1497149 2.9439740 -82.2063683 1.9667 643.7765 20.0000 -82.2056231 -84.9219490 2.7163259 -82.2064633 1.9667 650.7090 25.0000 -82.2060011 -84.8083514 2.6023503 -82.2063384 1.9667 638.2077 30.0000 -82.2065460 -85.3361127 3.1295668 -82.2064048 1.9667 631.9674 35.0000 -82.2062720 -85.0875145 2.8812426 -82.2064292 1.9667 650.6553 40.0000 -82.2053439 -85.1715281 2.9661842 -82.2063150 1.9667 642.1479 45.0000 -82.2069620 -85.1575751 2.9506131 -82.2062835 1.9667 633.2234 50.0000 -82.2055414 -84.9612960 2.7557546 -82.2063570 1.9667 633.1256 55.0000 -87.5815392 -87.5815404 0.0000011 -87.4996632 1.4720 6.8227 60.0000 -87.5815477 -87.5815477 0.0000000 -87.5815467 1.4644 0.0000 65.0000 -87.5815478 -87.5815478 0.0000000 -87.5815478 1.4644 0.0000 65.000000000000000 QUENCHING END FOR TPAR