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_88.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 = 88 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: 88 8800 main_MD> Size of nv and nvoiz: 88 8800 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 = 88 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> 2.6136050204701566E-002 -2.6518933448312122E-002 7.2385443682344300E-002 initial drift of cluster / NP1 for coalescence init> 0.27947883919035421 0.31195396972852357 0.30270661282995154 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9325694876414013E-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) 2.66756 -0.28695 -0.21002 force_rgl> df(natom) 3.10433 0.79671 0.46159 preparo> THERMALIZATION PROCESS AT 322.67123148000849 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -223.09430935783143 4.5936508496585367 -227.68796020748997 3.8807006807418639E-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) -1.11532 -0.90691 0.26684 force_rgl> df(natom) -0.36112 -1.59908 -1.66695 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -223.0936123 -227.0619751 3.9683629 -223.0933687 1.8452 359.7573 10.0000 -223.0934179 -227.3436906 4.2502727 -223.0933526 1.8452 359.5702 15.0000 -223.0950101 -227.5931691 4.4981590 -223.0935433 1.8452 360.1333 20.0000 -223.0929046 -227.1439672 4.0510627 -223.0934231 1.8452 358.9461 25.0000 -223.0926964 -227.0954003 4.0027038 -223.0933264 1.8452 360.3494 30.0000 -223.0928575 -227.0385483 3.9456908 -223.0933326 1.8452 358.7878 35.0000 -223.0944756 -227.3651426 4.2706670 -223.0933916 1.8452 360.7610 40.0000 -223.0943553 -226.8662711 3.7719159 -223.0932835 1.8452 357.7270 45.0000 -223.0941622 -227.3119912 4.2178290 -223.0932914 1.8452 358.2024 50.0000 -223.0924313 -227.1942461 4.1018147 -223.0933115 1.8452 359.9204 55.0000 -231.4874732 -231.4874732 0.0000000 -231.4027955 1.4252 3.7966 60.0000 -231.4874732 -231.4874732 0.0000000 -231.4874732 1.4209 0.0000 60.000000000000000 QUENCHING END FOR TPAR