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_85.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 = 85 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: 85 8500 main_MD> Size of nv and nvoiz: 85 8500 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 = 85 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> 0.14063967509965369 5.6852321723828973E-002 -8.0133978753851628E-002 initial drift of cluster / NP1 for coalescence init> 0.33419655458746850 0.34391193620013455 0.29439318604084119 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8061583825721946E-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) 0.36054 -0.95864 -1.10260 force_rgl> df(natom) -0.23994 1.83592 0.67624 preparo> THERMALIZATION PROCESS AT 283.99700994295080 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -216.96419897746972 3.1922144083231667 -220.15641338579289 3.6856302523550973E-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) -2.02791 -1.39219 -0.16557 force_rgl> df(natom) 0.12294 0.67354 1.26331 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -216.9631597 -220.0629854 3.0998257 -216.9631186 1.7477 267.2395 10.0000 -216.9636660 -219.8211479 2.8574820 -216.9631318 1.7477 265.5862 15.0000 -216.9641889 -220.0345880 3.0703992 -216.9632098 1.7477 265.6789 20.0000 -216.9626464 -219.5413824 2.5787360 -216.9632166 1.7477 267.2970 25.0000 -216.9619919 -219.6551124 2.6931205 -216.9631930 1.7477 268.7054 30.0000 -216.9629334 -220.0482062 3.0852728 -216.9632633 1.7477 267.6199 35.0000 -216.9638972 -220.0151228 3.0512256 -216.9631918 1.7477 266.7007 40.0000 -216.9629765 -219.8965694 2.9335928 -216.9633318 1.7477 268.2197 45.0000 -216.9636192 -219.8730970 2.9094778 -216.9632236 1.7477 266.6505 50.0000 -216.9634012 -219.8675568 2.9041557 -216.9631249 1.7477 265.3100 55.0000 -223.0077746 -223.0077748 0.0000002 -222.9296862 1.4391 3.0106 60.0000 -223.0077762 -223.0077762 0.0000000 -223.0077760 1.4350 0.0000 60.000000000000000 QUENCHING END FOR TPAR