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_18.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 = 18 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: 18 1800 main_MD> Size of nv and nvoiz: 18 1800 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 = 18 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> -6.8845524145188283E-002 1.5802041308417988E-002 2.2150258155001268E-002 initial drift of cluster / NP1 for coalescence init> 0.40300007812716898 0.35106254603535580 0.27492525996928968 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8188779649517984E-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) -0.61684 0.29422 1.72069 force_rgl> df(natom) -0.31021 -2.85239 -0.12940 preparo> THERMALIZATION PROCESS AT 286.80036088608387 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -41.903914989124623 0.61879721002610344 -42.522712199150725 3.8378481692622000E-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) -1.08163 -0.59153 -0.62724 force_rgl> df(natom) 0.13711 -0.82245 -0.60192 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -41.9038277 -42.4567831 0.5529554 -41.9040148 1.6301 274.3557 10.0000 -41.9040050 -42.5747055 0.6707005 -41.9040819 1.6301 276.2464 15.0000 -41.9045538 -42.6884090 0.7838553 -41.9040095 1.6301 261.5710 20.0000 -41.9040803 -42.4515656 0.5474852 -41.9040635 1.6301 264.0922 25.0000 -41.9043070 -42.7345135 0.8302065 -41.9040488 1.6301 269.5047 30.0000 -41.9044283 -42.5453968 0.6409685 -41.9040580 1.6301 265.8782 35.0000 -41.9036646 -42.5518149 0.6481503 -41.9040647 1.6301 267.2936 40.0000 -41.9036803 -42.4871556 0.5834753 -41.9040847 1.6301 275.2870 45.0000 -41.9037624 -42.4312141 0.5274517 -41.9040595 1.6301 272.9461 50.0000 -41.9043939 -42.5533180 0.6489241 -41.9040633 1.6301 274.9469 55.0000 -43.1686593 -43.1686593 0.0000000 -43.1549543 1.4480 2.5297 60.0000 -43.1686593 -43.1686593 0.0000000 -43.1686593 1.4460 0.0000 60.000000000000000 QUENCHING END FOR TPAR