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_81.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 = 81 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: 81 8100 main_MD> Size of nv and nvoiz: 81 8100 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 = 81 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> 0.12919055123342763 5.5822583106365765E-002 -7.1867605210719179E-002 initial drift of cluster / NP1 for coalescence init> 0.32371774593055536 0.35459193725350047 0.29839345069055018 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8093466611041273E-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) 0.17259 1.24587 -3.40100 force_rgl> df(natom) -0.65110 -0.47593 0.24799 preparo> THERMALIZATION PROCESS AT 283.69312216425453 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -206.77520926908664 3.1002512627946235 -209.87546053188126 3.6328556546835533E-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) -0.15397 0.01073 -0.93862 force_rgl> df(natom) -1.34440 -2.12533 -0.40830 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -206.7738455 -209.6061463 2.8323008 -206.7742935 1.7187 276.4634 10.0000 -206.7761271 -210.0037230 3.2275959 -206.7743838 1.7187 277.6592 15.0000 -206.7742747 -209.6781588 2.9038841 -206.7744204 1.7187 277.7638 20.0000 -206.7742620 -209.6206687 2.8464068 -206.7743373 1.7187 277.8455 25.0000 -206.7745409 -209.6192694 2.8447285 -206.7744147 1.7187 277.5001 30.0000 -206.7734055 -209.1765264 2.4031209 -206.7743996 1.7187 277.3549 35.0000 -206.7743910 -209.5310282 2.7566372 -206.7744117 1.7187 277.1859 40.0000 -206.7740683 -209.9366326 3.1625643 -206.7742609 1.7187 276.7047 45.0000 -206.7736848 -209.5528407 2.7791559 -206.7744795 1.7187 277.4810 50.0000 -206.7741906 -209.4741124 2.6999218 -206.7743378 1.7187 277.8140 55.0000 -212.7421369 -212.7421369 0.0000000 -212.6671928 1.4039 3.2855 60.0000 -212.7421369 -212.7421369 0.0000000 -212.7421369 1.3999 0.0000 60.000000000000000 QUENCHING END FOR TPAR