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_96.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 = 96 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: 96 9600 main_MD> Size of nv and nvoiz: 96 9600 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 = 96 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> 0.13679424034119117 7.0319350513725468E-002 -5.7029409236873128E-002 initial drift of cluster / NP1 for coalescence init> 0.31930469672239442 0.32999636230362933 0.30174127707708148 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8719722439997878E-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) -0.17587 1.08417 0.28996 force_rgl> df(natom) -0.01553 -3.14265 -0.05832 preparo> THERMALIZATION PROCESS AT 303.60824192954016 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -245.07855866798724 4.0395859670347507 -249.11814463502199 3.8187363526316398E-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) 1.87717 -1.35462 0.75830 force_rgl> df(natom) -0.85650 -0.59896 -2.14033 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -245.0770843 -248.9252319 3.8481476 -245.0782917 1.8183 316.8345 10.0000 -245.0785823 -249.1533811 4.0747988 -245.0783434 1.8183 317.9601 15.0000 -245.0775145 -248.9662822 3.8887677 -245.0784698 1.8183 318.7195 20.0000 -245.0786996 -248.7146053 3.6359057 -245.0783003 1.8183 317.0136 25.0000 -245.0786108 -249.0141010 3.9354901 -245.0783328 1.8183 317.4501 30.0000 -245.0794840 -249.4248324 4.3453484 -245.0783256 1.8183 317.7800 35.0000 -245.0773718 -248.9283258 3.8509540 -245.0783373 1.8183 317.3366 40.0000 -245.0786935 -249.3364121 4.2577187 -245.0783048 1.8183 316.7167 45.0000 -245.0783966 -249.0901709 4.0117743 -245.0783553 1.8183 317.8874 50.0000 -245.0777869 -248.8610901 3.7833032 -245.0783349 1.8183 318.1863 55.0000 -253.1824600 -253.1824600 0.0000000 -253.0853921 1.4364 3.6050 60.0000 -253.1824600 -253.1824600 0.0000000 -253.1824600 1.4317 0.0000 60.000000000000000 QUENCHING END FOR TPAR