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_48.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 = 48 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: 48 4800 main_MD> Size of nv and nvoiz: 48 4800 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 = 48 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> -2.0063130891128839E-002 -1.2212685546787819E-002 -1.8621404329330460E-002 initial drift of cluster / NP1 for coalescence init> 0.30435104968986321 0.30959831231719942 0.29764809298004619 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.7623725459577460E-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) -7.58266 -3.59796 2.78514 force_rgl> df(natom) 4.73186 -6.07305 1.86375 preparo> THERMALIZATION PROCESS AT 1220.3540340777101 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -101.65274422387557 7.0246100823713027 -108.67735430624687 6.5744674169486363E-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) 0.45886 1.13985 0.27903 force_rgl> df(natom) -0.28420 -4.27493 -2.80541 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -101.6509057 -109.6043412 7.9534355 -101.6539466 3.0244 1311.1109 10.0000 -101.6576699 -109.5357700 7.8781001 -101.6536023 3.0245 1279.7143 15.0000 -101.6535884 -110.4247498 8.7711615 -101.6541698 3.0244 1279.6494 20.0000 -101.6512470 -109.8593399 8.2080929 -101.6538594 3.0245 1256.1746 25.0000 -101.6593915 -110.4831887 8.8237973 -101.6538163 3.0245 1259.7964 30.0000 -101.6530705 -109.4273109 7.7742404 -101.6540272 3.0244 1305.7807 35.0000 -101.6520116 -109.5180325 7.8660209 -101.6539745 3.0244 1298.6343 40.0000 -101.6523924 -109.9751658 8.3227734 -101.6536771 3.0245 1247.2760 45.0000 -101.6578834 -109.4071715 7.7492880 -101.6541048 3.0244 1258.3589 50.0000 -101.6523994 -109.4452337 7.7928343 -101.6541754 3.0244 1296.8609 55.0000 -119.6157784 -119.6181403 0.0023619 -118.9284518 1.7165 22.8907 60.0000 -121.2506565 -121.2542641 0.0036076 -120.2563618 1.6160 4.8889 65.0000 -121.2689581 -121.2689582 0.0000001 -121.2676114 1.5394 0.0350 70.0000 -121.2689586 -121.2689586 0.0000000 -121.2689586 1.5393 0.0000 70.000000000000000 QUENCHING END FOR TPAR