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_23.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 = 23 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: 23 2300 main_MD> Size of nv and nvoiz: 23 2300 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 = 23 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> -7.3154658797099176E-002 -1.8956630242970392E-002 1.9435948117058982E-002 initial drift of cluster / NP1 for coalescence init> 0.34433440399193577 0.36120919924237727 0.25908496012596094 scaling for velocity /for coalescence NP1 init.f90 > facguy = 2.0086146941353834E-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) -1.80384 -1.95634 0.91813 force_rgl> df(natom) 0.84187 -0.71286 -0.74244 preparo> THERMALIZATION PROCESS AT 351.79812786825153 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -53.375900617994084 1.5089946645192751 -54.884895282513362 4.0669431514371433E-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) 1.57160 1.12220 1.26432 force_rgl> df(natom) -1.16146 -0.73971 0.63220 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -53.3739937 -54.3331427 0.9591490 -53.3752632 1.7897 464.5745 10.0000 -53.3757123 -54.7402939 1.3645816 -53.3752251 1.7898 440.7905 15.0000 -53.3764186 -55.0506711 1.6742525 -53.3753194 1.7897 454.8049 20.0000 -53.3759198 -54.9237136 1.5477938 -53.3751753 1.7898 437.9871 25.0000 -53.3748044 -54.7229994 1.3481950 -53.3753948 1.7897 472.4912 30.0000 -53.3755645 -55.0116848 1.6361203 -53.3752342 1.7898 448.4959 35.0000 -53.3759003 -54.7953782 1.4194779 -53.3753349 1.7897 466.7970 40.0000 -53.3755379 -54.7696268 1.3940889 -53.3752792 1.7897 459.2981 45.0000 -53.3748934 -54.6398359 1.2649425 -53.3753021 1.7897 455.4017 50.0000 -53.3756922 -54.8258847 1.4501926 -53.3753192 1.7897 449.2796 55.0000 -56.1744834 -56.2211258 0.0466425 -56.0816452 1.4551 6.2451 60.0000 -56.2590554 -56.2590554 0.0000000 -56.2573082 1.4334 0.1819 65.0000 -56.2590554 -56.2590554 0.0000000 -56.2590554 1.4332 0.0000 65.000000000000000 QUENCHING END FOR TPAR