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_26.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 = 26 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: 26 2600 main_MD> Size of nv and nvoiz: 26 2600 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 = 26 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> -8.5557872278596500E-002 -3.9368202748148701E-002 6.9231565718715485E-002 initial drift of cluster / NP1 for coalescence init> 0.30836791695563842 0.36813545518932772 0.25070766214620638 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9085614812365279E-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) -1.70940 -0.11745 0.92826 force_rgl> df(natom) 2.01332 1.42746 2.03722 preparo> THERMALIZATION PROCESS AT 317.12277215949297 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -61.729410167922566 1.2108038911544134 -62.940214059076979 3.8535273510209383E-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) -0.55490 0.15463 -0.69560 force_rgl> df(natom) 3.23839 2.83746 1.75976 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -61.7292443 -63.0418408 1.3125964 -61.7288766 1.7058 352.3486 10.0000 -61.7294149 -63.0216374 1.2922225 -61.7289066 1.7058 357.3039 15.0000 -61.7293898 -62.9934935 1.2641037 -61.7289960 1.7058 351.8681 20.0000 -61.7294114 -62.9991213 1.2697099 -61.7289236 1.7058 350.5544 25.0000 -61.7293631 -63.0043243 1.2749612 -61.7289312 1.7058 350.4986 30.0000 -61.7287041 -62.9783135 1.2496094 -61.7289379 1.7058 350.8499 35.0000 -61.7292859 -62.9775932 1.2483073 -61.7288979 1.7058 351.7083 40.0000 -61.7283014 -62.8444653 1.1161639 -61.7289141 1.7058 351.4200 45.0000 -61.7283543 -62.7713991 1.0430448 -61.7289590 1.7058 355.0873 50.0000 -61.7285811 -62.8395967 1.1110155 -61.7288322 1.7058 353.6335 55.0000 -63.9797790 -63.9798149 0.0000359 -63.9402163 1.4539 3.7322 60.0000 -63.9811641 -63.9811758 0.0000117 -63.9805588 1.4493 0.0075 65.0000 -63.9821480 -63.9821665 0.0000186 -63.9817035 1.4492 0.0057 70.0000 -63.9829954 -63.9830463 0.0000508 -63.9825463 1.4491 0.0055 75.0000 -63.9836786 -63.9836821 0.0000035 -63.9834172 1.4490 0.0039 80.0000 -63.9838384 -63.9838391 0.0000007 -63.9837749 1.4489 0.0009 85.0000 -63.9838833 -63.9838835 0.0000002 -63.9838656 1.4489 0.0003 90.0000 -63.9838951 -63.9838952 0.0000001 -63.9838905 1.4489 0.0001 95.0000 -63.9838980 -63.9838980 0.0000000 -63.9838969 1.4489 0.0000 100.0000 -63.9838987 -63.9838987 0.0000000 -63.9838984 1.4489 0.0000 100.00000000000000 QUENCHING END FOR TPAR