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_43.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 = 43 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: 43 4300 main_MD> Size of nv and nvoiz: 43 4300 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 = 43 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> 0.17770583970079351 1.6069242291752359E-002 -0.16714053374756596 initial drift of cluster / NP1 for coalescence init> 0.34514961700446972 0.31704581814529509 0.27085454667296049 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9055392125450796E-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) 0.09331 -0.54843 2.48920 force_rgl> df(natom) -0.84149 -2.00310 0.64540 preparo> THERMALIZATION PROCESS AT 315.51925720621011 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -105.54745555831305 2.1215345998495252 -107.66899015816257 3.7699560838531286E-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) 0.55219 0.17265 0.54996 force_rgl> df(natom) -0.25163 -0.36914 -0.11734 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -105.5454351 -107.3572229 1.8117879 -105.5456988 1.7358 340.3933 10.0000 -105.5461649 -107.4402858 1.8941210 -105.5457516 1.7358 340.9038 15.0000 -105.5458044 -107.4441367 1.8983323 -105.5457680 1.7357 340.7288 20.0000 -105.5456642 -107.5592517 2.0135875 -105.5457611 1.7357 339.2748 25.0000 -105.5455290 -107.4400407 1.8945118 -105.5457250 1.7358 338.8343 30.0000 -105.5463219 -107.6353332 2.0890112 -105.5458141 1.7357 340.9698 35.0000 -105.5450850 -107.6342581 2.0891731 -105.5456773 1.7358 334.5131 40.0000 -105.5461751 -107.5887474 2.0425723 -105.5457817 1.7357 341.1873 45.0000 -105.5454557 -107.3367213 1.7912656 -105.5458021 1.7357 341.6552 50.0000 -105.5445502 -107.0439657 1.4994156 -105.5457579 1.7357 338.2413 55.0000 -109.3873201 -109.3873201 0.0000000 -109.3349379 1.4270 4.2771 60.0000 -109.3873201 -109.3873201 0.0000000 -109.3873201 1.4228 0.0000 60.000000000000000 QUENCHING END FOR TPAR