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_25.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 = 25 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: 25 2500 main_MD> Size of nv and nvoiz: 25 2500 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 = 25 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> 7.6153223615577581E-002 -2.8654780299009700E-002 -0.24725638712213738 initial drift of cluster / NP1 for coalescence init> 0.46197110907272582 0.36892663201471221 0.26126100206621067 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8811862729788730E-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) 3.78093 2.71574 -2.01758 force_rgl> df(natom) -0.49121 -0.84930 -2.18819 preparo> THERMALIZATION PROCESS AT 305.26938933448929 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -59.882228040743691 0.66363660044370909 -60.545864641187400 3.6771065917318141E-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) -1.24166 -0.14880 -1.26101 force_rgl> df(natom) 0.32990 0.14248 1.14962 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -59.8829507 -60.6202408 0.7372901 -59.8826028 1.6219 228.7816 10.0000 -59.8827917 -60.6131407 0.7303490 -59.8826783 1.6219 233.8471 15.0000 -59.8820503 -60.5021676 0.6201173 -59.8825774 1.6219 232.8744 20.0000 -59.8820555 -60.5881294 0.7060738 -59.8826050 1.6219 233.1791 25.0000 -59.8830329 -60.7491807 0.8661478 -59.8826197 1.6219 234.3030 30.0000 -59.8820210 -60.5985383 0.7165173 -59.8826275 1.6219 234.7263 35.0000 -59.8830726 -60.6813751 0.7983025 -59.8826373 1.6219 232.8274 40.0000 -59.8819063 -60.5739947 0.6920884 -59.8825876 1.6219 229.9486 45.0000 -59.8822984 -60.6167747 0.7344763 -59.8826116 1.6219 233.4023 50.0000 -59.8823996 -60.6978297 0.8154301 -59.8825468 1.6219 234.0603 55.0000 -61.4315701 -61.4315701 0.0000000 -61.4075401 1.4436 2.8239 60.0000 -61.4315704 -61.4315704 0.0000000 -61.4315704 1.4408 0.0000 60.000000000000000 QUENCHING END FOR TPAR