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_14.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 = 14 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: 14 1400 main_MD> Size of nv and nvoiz: 14 1400 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 = 14 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> -0.23198686495993673 -6.2391739206651052E-002 -0.28414287114748149 initial drift of cluster / NP1 for coalescence init> 0.32343094401615186 0.43254753467981821 0.23384172384944066 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8627126377858338E-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) -0.15336 0.18504 -1.08734 force_rgl> df(natom) 3.79958 -1.39244 4.02974 preparo> THERMALIZATION PROCESS AT 299.31055414704502 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -31.848905811257097 0.57776044827335260 -32.426666259530450 3.9133230897494409E-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) -0.10728 -2.28564 -0.84107 force_rgl> df(natom) -2.31905 -0.16204 -1.58752 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -31.8487464 -32.2654436 0.4166973 -31.8488965 1.6270 284.8650 10.0000 -31.8487255 -32.3289051 0.4801795 -31.8490035 1.6270 306.1748 15.0000 -31.8487882 -32.4446838 0.5958956 -31.8489707 1.6270 302.0310 20.0000 -31.8491535 -32.3521140 0.5029605 -31.8490244 1.6270 304.9285 25.0000 -31.8486052 -32.4047997 0.5561945 -31.8490178 1.6270 303.3031 30.0000 -31.8489614 -32.3280549 0.4790935 -31.8490166 1.6270 303.3368 35.0000 -31.8489378 -32.3902034 0.5412657 -31.8489633 1.6270 288.0759 40.0000 -31.8486041 -32.2451205 0.3965164 -31.8490536 1.6270 304.8930 45.0000 -31.8486789 -32.3829091 0.5342302 -31.8489666 1.6270 299.7965 50.0000 -31.8493404 -32.4418885 0.5925481 -31.8489966 1.6270 304.7494 55.0000 -32.9653430 -32.9653430 0.0000000 -32.9532467 1.4369 3.2102 60.0000 -32.9653430 -32.9653430 0.0000000 -32.9653430 1.4348 0.0000 60.000000000000000 QUENCHING END FOR TPAR