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_90.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 = 90 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: 90 9000 main_MD> Size of nv and nvoiz: 90 9000 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 = 90 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> 2.5873410983191212E-002 -1.2179423196757315E-002 6.7664509231963321E-002 initial drift of cluster / NP1 for coalescence init> 0.29065840096229556 0.31497941019492404 0.29708177239951372 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6155064494436903E-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) -0.70798 5.12335 0.13426 force_rgl> df(natom) 2.34201 -2.00479 2.87281 preparo> THERMALIZATION PROCESS AT 1131.7616582321107 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -200.97677349061379 13.507913130844980 -214.48468662145876 6.7652449449435211E-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) 1.85065 5.13391 0.53152 force_rgl> df(natom) 0.52899 0.33866 0.45609 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -200.9759454 -214.5916466 13.6157012 -200.9795191 3.2127 1174.2449 10.0000 -200.9834146 -215.2014410 14.2180264 -200.9795065 3.2127 1154.4046 15.0000 -200.9695960 -212.8631872 11.8935912 -200.9792369 3.2127 1146.2717 20.0000 -200.9789214 -214.0902006 13.1112792 -200.9794591 3.2127 1155.3633 25.0000 -200.9832766 -215.9681981 14.9849215 -200.9793474 3.2127 1132.8669 30.0000 -200.9818181 -214.8016286 13.8198105 -200.9796151 3.2127 1155.3156 35.0000 -200.9778117 -214.0496396 13.0718280 -200.9793786 3.2127 1152.5632 40.0000 -200.9764609 -214.9819138 14.0054529 -200.9791693 3.2127 1127.9931 45.0000 -200.9817229 -215.5485449 14.5668220 -200.9796749 3.2127 1170.5550 50.0000 -200.9828860 -215.5547054 14.5718194 -200.9794372 3.2127 1162.9622 55.0000 -232.5429288 -232.5667918 0.0238630 -231.4935886 1.6933 18.3866 60.0000 -233.9342380 -233.9445623 0.0103243 -233.3785274 1.5994 2.0391 65.0000 -234.2907810 -234.2913305 0.0005495 -234.1356138 1.5617 0.4917 70.0000 -234.3019119 -234.3019380 0.0000261 -234.2986033 1.5536 0.0135 75.0000 -234.3022967 -234.3022969 0.0000002 -234.3022142 1.5534 0.0005 80.0000 -234.3023010 -234.3023010 0.0000000 -234.3023001 1.5534 0.0000 80.000000000000000 QUENCHING END FOR TPAR