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_65.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 = 65 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: 65 6500 main_MD> Size of nv and nvoiz: 65 6500 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 = 65 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> 3.7793071133508903E-002 -8.6466908036287510E-002 -0.10622373119253843 initial drift of cluster / NP1 for coalescence init> 0.35104667532423039 0.34713946657978051 0.32889269775458269 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9444623352006430E-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) -0.17853 -0.97933 -1.61035 force_rgl> df(natom) -0.93363 -2.15278 -0.51327 preparo> THERMALIZATION PROCESS AT 328.20402524638109 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -162.97996423046015 2.3795469230820721 -165.35951115354223 3.7969006522713106E-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) 3.76149 2.17607 4.27085 force_rgl> df(natom) -2.17948 -3.20595 -4.32171 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -162.9784653 -165.1731479 2.1946826 -162.9795511 1.7797 317.8186 10.0000 -162.9792521 -165.7356422 2.7563901 -162.9796764 1.7797 322.7508 15.0000 -162.9796801 -165.6376498 2.6579697 -162.9796378 1.7797 319.8486 20.0000 -162.9791309 -165.6032492 2.6241183 -162.9797267 1.7797 323.6084 25.0000 -162.9790733 -165.5238468 2.5447735 -162.9796269 1.7797 321.6227 30.0000 -162.9781224 -165.3764771 2.3983546 -162.9794773 1.7797 319.6610 35.0000 -162.9800664 -165.3609554 2.3808890 -162.9796463 1.7797 321.2343 40.0000 -162.9811483 -166.1126221 3.1314738 -162.9797528 1.7797 322.0336 45.0000 -162.9789353 -165.2024485 2.2235132 -162.9796781 1.7797 323.3600 50.0000 -162.9796491 -165.6042277 2.6245787 -162.9796234 1.7797 322.0899 55.0000 -168.5892490 -168.5892490 0.0000000 -168.5086131 1.4376 3.7362 60.0000 -168.5892491 -168.5892491 0.0000000 -168.5892491 1.4327 0.0000 60.000000000000000 QUENCHING END FOR TPAR