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_79.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 = 79 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: 79 7900 main_MD> Size of nv and nvoiz: 79 7900 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 = 79 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> 0.12768418270370527 4.0942530806764278E-002 -9.2353924056266537E-002 initial drift of cluster / NP1 for coalescence init> 0.32729548119005958 0.35256518588483055 0.28789667522589141 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8377922826218092E-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) -0.60079 -4.17697 -2.74417 force_rgl> df(natom) -0.82906 0.01006 -0.20166 preparo> THERMALIZATION PROCESS AT 292.63885061898486 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -199.76543066729215 3.8418055030710367 -203.60723617036319 3.8185850923258725E-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) 0.63563 -0.66824 -0.09110 force_rgl> df(natom) -0.86108 -0.97271 -0.46893 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -199.7653555 -203.0115083 3.2461528 -199.7646137 1.8079 320.6661 10.0000 -199.7648499 -202.7018976 2.9370478 -199.7648836 1.8079 323.0721 15.0000 -199.7658448 -203.2936245 3.5277797 -199.7646544 1.8079 318.8739 20.0000 -199.7663354 -203.1697794 3.4034440 -199.7646095 1.8079 325.3234 25.0000 -199.7649259 -203.0970744 3.3321484 -199.7647029 1.8079 317.5310 30.0000 -199.7634908 -202.7569499 2.9934590 -199.7646390 1.8079 322.1064 35.0000 -199.7648769 -203.2848603 3.5199835 -199.7646644 1.8079 323.7127 40.0000 -199.7642263 -202.8335418 3.0693156 -199.7647303 1.8079 322.0401 45.0000 -199.7645527 -203.2418524 3.4772997 -199.7647351 1.8079 322.0514 50.0000 -199.7656783 -203.0623357 3.2966574 -199.7648132 1.8079 324.2866 55.0000 -206.4350409 -206.4350431 0.0000022 -206.3529558 1.4500 3.4992 60.0000 -206.4350729 -206.4350729 0.0000000 -206.4350674 1.4456 0.0000 65.0000 -206.4350730 -206.4350730 0.0000000 -206.4350729 1.4456 0.0000 65.000000000000000 QUENCHING END FOR TPAR