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_91.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 = 91 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: 91 9100 main_MD> Size of nv and nvoiz: 91 9100 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 = 91 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> 0.11182791380618670 -4.2123697051059776E-002 -0.11189401705050858 initial drift of cluster / NP1 for coalescence init> 0.33080940354864613 0.35588381815646486 0.33930445178148694 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8440539439750602E-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) -0.46596 -1.63909 -0.43632 force_rgl> df(natom) -2.02346 0.36786 -0.79759 preparo> THERMALIZATION PROCESS AT 295.01142390932608 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -232.57693084190831 3.6953608426598579 -236.27229168456816 3.7266024324102620E-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) 0.18552 0.13619 0.00941 force_rgl> df(natom) -1.04198 -0.93931 -0.85555 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -232.5750897 -235.5409815 2.9658919 -232.5768253 1.7731 302.0636 10.0000 -232.5769304 -236.0779349 3.5010045 -232.5767755 1.7731 301.6362 15.0000 -232.5768988 -236.2254375 3.6485386 -232.5767949 1.7731 301.4448 20.0000 -232.5772184 -236.1804719 3.6032535 -232.5767735 1.7731 302.0499 25.0000 -232.5780395 -236.1998537 3.6218142 -232.5767856 1.7731 302.2578 30.0000 -232.5769909 -236.2821956 3.7052047 -232.5768296 1.7731 302.4766 35.0000 -232.5784453 -236.6524702 4.0740249 -232.5768639 1.7731 302.2666 40.0000 -232.5769868 -236.1535382 3.5765514 -232.5768176 1.7731 301.4886 45.0000 -232.5770085 -235.9200372 3.3430288 -232.5768508 1.7731 302.5511 50.0000 -232.5763699 -236.1021879 3.5258181 -232.5767427 1.7731 300.5561 55.0000 -239.8353009 -239.8353009 0.0000000 -239.7556775 1.4183 3.0902 60.0000 -239.8353009 -239.8353009 0.0000000 -239.8353009 1.4144 0.0000 60.000000000000000 QUENCHING END FOR TPAR