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_83.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 = 83 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: 83 8300 main_MD> Size of nv and nvoiz: 83 8300 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 = 83 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> 9.5829829220592647E-002 -5.6418310254194123E-002 -0.11931003819599367 initial drift of cluster / NP1 for coalescence init> 0.33924202011426197 0.35464722191078912 0.32770419802420836 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8688908061180978E-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) 0.79995 0.98986 -1.39577 force_rgl> df(natom) 1.65257 -2.30616 2.21968 preparo> THERMALIZATION PROCESS AT 303.51177089605829 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -210.17524390151513 3.5631890096335121 -213.73843291114864 3.8459175016404697E-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) -0.94906 -0.28597 -0.30265 force_rgl> df(natom) 1.78757 0.88242 0.57549 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -210.1753896 -213.9226378 3.7472482 -210.1754282 1.8223 330.5673 10.0000 -210.1740396 -213.4272762 3.2532366 -210.1754004 1.8223 330.3584 15.0000 -210.1754277 -213.5767113 3.4012836 -210.1754009 1.8223 326.7702 20.0000 -210.1751930 -213.5116391 3.3364461 -210.1754138 1.8223 331.0576 25.0000 -210.1743823 -213.5452149 3.3708326 -210.1754137 1.8223 329.4484 30.0000 -210.1753640 -213.6992703 3.5239063 -210.1753792 1.8223 329.3089 35.0000 -210.1751396 -213.7605166 3.5853771 -210.1754752 1.8223 328.2407 40.0000 -210.1762196 -213.8481062 3.6718866 -210.1754192 1.8223 330.3518 45.0000 -210.1752618 -213.5702336 3.3949718 -210.1755215 1.8223 328.3439 50.0000 -210.1758598 -213.8355775 3.6597177 -210.1753421 1.8223 325.9624 55.0000 -217.3911643 -217.3911646 0.0000003 -217.2976155 1.4480 3.5707 60.0000 -217.3911689 -217.3911689 0.0000000 -217.3911681 1.4431 0.0000 60.000000000000000 QUENCHING END FOR TPAR