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_42.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 = 42 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: 42 4200 main_MD> Size of nv and nvoiz: 42 4200 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 = 42 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> -2.8124111836809396E-002 -0.12150385657212717 -0.12800255642610381 initial drift of cluster / NP1 for coalescence init> 0.38069941181462447 0.36172177391469590 0.32872694060965901 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9414959530993337E-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) -1.96152 2.97425 -2.53431 force_rgl> df(natom) 0.03295 0.43304 2.52684 preparo> THERMALIZATION PROCESS AT 328.70274613114418 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -102.52680619336300 1.6366727893240813 -104.16347898268708 3.8565799363954410E-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) 0.41205 0.91490 0.55017 force_rgl> df(natom) -0.87981 -1.25255 -2.06273 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -102.5273652 -104.0508911 1.5235258 -102.5288381 1.7687 349.3035 10.0000 -102.5286656 -104.2195749 1.6909093 -102.5290017 1.7687 352.8858 15.0000 -102.5274878 -103.9714303 1.4439425 -102.5289270 1.7687 353.9167 20.0000 -102.5301293 -104.7115165 2.1813872 -102.5290028 1.7687 351.0581 25.0000 -102.5294219 -104.6786191 2.1491973 -102.5288689 1.7687 351.7477 30.0000 -102.5302072 -104.4964011 1.9661939 -102.5289494 1.7687 353.8515 35.0000 -102.5285134 -104.1675808 1.6390674 -102.5288715 1.7687 351.7601 40.0000 -102.5277818 -104.1884437 1.6606619 -102.5289302 1.7687 348.4730 45.0000 -102.5290115 -104.1261853 1.5971738 -102.5288828 1.7687 352.5554 50.0000 -102.5290575 -104.4063519 1.8772944 -102.5289273 1.7687 350.1014 55.0000 -106.3905554 -106.3905629 0.0000075 -106.3159065 1.4553 3.8730 60.0000 -106.3906184 -106.3906184 0.0000000 -106.3906128 1.4491 0.0002 65.0000 -106.3906184 -106.3906184 0.0000000 -106.3906184 1.4491 0.0000 65.000000000000000 QUENCHING END FOR TPAR