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_27.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 = 27 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: 27 2700 main_MD> Size of nv and nvoiz: 27 2700 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 = 27 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> 6.0079021871366406E-002 -5.4006271345411909E-002 -0.25826265506446699 initial drift of cluster / NP1 for coalescence init> 0.44133169960432289 0.35403974686578521 0.25064510630160597 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7444743041362650E-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) 0.81695 -1.52900 1.94225 force_rgl> df(natom) 0.54522 1.15269 -1.68119 preparo> THERMALIZATION PROCESS AT 265.24654403627181 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -64.550044818077680 1.5104077046230657 -66.060452522700743 3.7582400027127858E-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) -2.42242 -0.72647 -0.31818 force_rgl> df(natom) 1.32969 -0.02496 -0.39834 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -64.5496791 -65.4461372 0.8964581 -64.5490736 1.6779 284.2429 10.0000 -64.5489534 -65.4907741 0.9418207 -64.5490461 1.6779 280.3374 15.0000 -64.5488643 -65.4546736 0.9058094 -64.5490922 1.6779 284.2144 20.0000 -64.5493610 -65.7006401 1.1512790 -64.5490646 1.6779 288.3587 25.0000 -64.5492670 -65.6011480 1.0518810 -64.5490891 1.6779 293.7916 30.0000 -64.5488569 -65.6049017 1.0560448 -64.5491033 1.6779 290.7556 35.0000 -64.5491531 -65.5990088 1.0498557 -64.5491386 1.6779 296.0161 40.0000 -64.5482553 -65.3880874 0.8398321 -64.5491425 1.6779 291.4145 45.0000 -64.5493032 -65.7154292 1.1661260 -64.5491292 1.6779 292.7429 50.0000 -64.5496517 -65.6456266 1.0959749 -64.5490929 1.6779 295.2426 55.0000 -66.6756637 -66.6756637 0.0000000 -66.6427481 1.4453 3.3915 60.0000 -66.6756637 -66.6756637 0.0000000 -66.6756637 1.4416 0.0000 60.000000000000000 QUENCHING END FOR TPAR