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_21.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 = 21 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: 21 2100 main_MD> Size of nv and nvoiz: 21 2100 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 = 21 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> 8.9398596802687566E-002 -1.3758618614332701E-002 -0.21067348499936381 initial drift of cluster / NP1 for coalescence init> 0.46085969017475281 0.41550061771340263 0.28662831339867456 scaling for velocity /for coalescence NP1 init.f90 > facguy = 2.0512049010738276E-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) -1.48251 -1.32479 1.25534 force_rgl> df(natom) -0.97176 -1.08950 1.79992 preparo> THERMALIZATION PROCESS AT 366.77412698136203 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -48.579142537709672 1.1827935211341918 -49.761936058843865 4.0469531603129765E-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) 0.53895 0.70343 2.12823 force_rgl> df(natom) 0.84581 -0.55633 -1.05993 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -48.5788098 -49.7308987 1.1520889 -48.5787153 1.7567 412.9489 10.0000 -48.5789014 -49.8540814 1.2751800 -48.5786624 1.7567 397.7142 15.0000 -48.5786641 -49.5875801 1.0089160 -48.5787121 1.7567 421.0960 20.0000 -48.5786762 -49.7772388 1.1985626 -48.5788072 1.7567 409.3233 25.0000 -48.5789634 -49.6586514 1.0796880 -48.5787259 1.7567 419.3369 30.0000 -48.5777932 -49.5285863 0.9507932 -48.5786629 1.7567 406.4656 35.0000 -48.5794188 -49.7490044 1.1695856 -48.5787480 1.7567 411.8222 40.0000 -48.5779613 -49.7272187 1.1492573 -48.5787209 1.7567 413.9073 45.0000 -48.5779898 -49.6619491 1.0839593 -48.5787341 1.7567 420.2523 50.0000 -48.5782635 -49.4800282 0.9017647 -48.5786876 1.7567 415.7918 55.0000 -50.8834437 -50.8834456 0.0000019 -50.8487198 1.4585 5.3452 60.0000 -50.8835048 -50.8835049 0.0000002 -50.8834856 1.4539 0.0005 65.0000 -50.8835080 -50.8835080 0.0000000 -50.8835071 1.4539 0.0000 70.0000 -50.8835082 -50.8835082 0.0000000 -50.8835081 1.4539 0.0000 70.000000000000000 QUENCHING END FOR TPAR