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_69.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 = 69 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: 69 6900 main_MD> Size of nv and nvoiz: 69 6900 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 = 69 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> 3.0851493896878773E-002 -1.4901992064681820E-003 5.0158230927116923E-002 initial drift of cluster / NP1 for coalescence init> 0.28637371694785579 0.31607428550894223 0.30804995617724418 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8903553911851299E-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) -1.34117 -2.99285 6.92535 force_rgl> df(natom) -1.09726 1.06181 0.93178 preparo> THERMALIZATION PROCESS AT 308.71923712933693 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -174.45786716711999 2.3984515087583147 -176.85631867587830 3.6768840350872152E-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) -4.34195 -3.74898 -1.47670 force_rgl> df(natom) 0.62817 -0.92678 -0.17542 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -174.4584600 -177.1576226 2.6991626 -174.4582195 1.7293 301.6385 10.0000 -174.4589752 -177.3143051 2.8553299 -174.4582057 1.7293 304.0639 15.0000 -174.4583716 -177.0108765 2.5525049 -174.4583999 1.7293 305.2718 20.0000 -174.4580660 -177.1260667 2.6680007 -174.4582554 1.7293 303.8412 25.0000 -174.4570378 -177.0840393 2.6270015 -174.4582689 1.7293 303.7098 30.0000 -174.4580673 -176.9818636 2.5237963 -174.4583351 1.7293 304.7053 35.0000 -174.4588094 -177.2963656 2.8375562 -174.4582714 1.7293 301.2385 40.0000 -174.4594854 -177.7970564 3.3375710 -174.4580979 1.7293 297.6905 45.0000 -174.4588619 -177.2166842 2.7578223 -174.4582892 1.7293 303.9847 50.0000 -174.4581142 -176.8508837 2.3927694 -174.4582992 1.7293 303.3460 55.0000 -179.9000349 -179.9000349 0.0000000 -179.8180442 1.4107 3.4340 60.0000 -179.9000349 -179.9000349 0.0000000 -179.9000349 1.4058 0.0000 60.000000000000000 QUENCHING END FOR TPAR