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_17.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 = 17 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: 17 1700 main_MD> Size of nv and nvoiz: 17 1700 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 = 17 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> 5.7776484638721280E-002 -5.5290648405296017E-002 -0.26734582895990860 initial drift of cluster / NP1 for coalescence init> 0.53232986747137689 0.41082468774938780 0.29837621094801553 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9325694876414013E-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) -3.20434 0.52251 -1.74105 force_rgl> df(natom) 0.77891 0.46725 0.22043 preparo> THERMALIZATION PROCESS AT 324.16794503135486 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -38.635844919614058 0.83979309460461748 -39.475638014218674 4.0976339217875280E-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) -0.47971 0.75508 0.86014 force_rgl> df(natom) 0.42882 1.56187 2.76130 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -38.6360009 -39.4256109 0.7896101 -38.6359857 1.7415 429.4202 10.0000 -38.6358891 -39.4726120 0.8367229 -38.6359176 1.7415 417.6499 15.0000 -38.6357347 -39.4087546 0.7730199 -38.6359568 1.7415 413.6578 20.0000 -38.6344229 -39.2438893 0.6094664 -38.6359225 1.7415 416.8123 25.0000 -38.6357733 -39.3457174 0.7099441 -38.6359963 1.7415 428.9125 30.0000 -38.6370145 -39.6079899 0.9709753 -38.6359605 1.7415 425.7160 35.0000 -38.6346597 -39.3829239 0.7482642 -38.6360349 1.7415 440.8798 40.0000 -38.6363060 -39.5118635 0.8755575 -38.6359077 1.7415 428.5346 45.0000 -38.6362826 -39.4975411 0.8612585 -38.6359650 1.7415 425.0212 50.0000 -38.6370992 -39.8021747 1.1650756 -38.6359364 1.7415 424.6713 55.0000 -40.6147129 -40.6147130 0.0000001 -40.5535155 1.4515 4.5566 60.0000 -40.6147134 -40.6147134 0.0000000 -40.6147134 1.4422 0.0000 60.000000000000000 QUENCHING END FOR TPAR