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_41.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 = 41 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: 41 4100 main_MD> Size of nv and nvoiz: 41 4100 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 = 41 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> 0.16125577352774356 -1.6245097360675888E-002 -0.18305240618247401 initial drift of cluster / NP1 for coalescence init> 0.34863539818797629 0.30940211714816612 0.26432892750390513 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) 1.58657 0.15017 -1.76811 force_rgl> df(natom) 1.53656 -1.79184 0.24266 preparo> THERMALIZATION PROCESS AT 300.73721872774655 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -97.691666511288076 1.6176197748978642 -99.309286286185937 4.2689422946979894E-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) -0.56328 -0.91195 -0.14053 force_rgl> df(natom) -1.24976 -0.84368 -0.46097 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -97.6926965 -99.6978431 2.0051466 -97.6922434 1.9560 378.2903 10.0000 -97.6931267 -99.7788230 2.0856963 -97.6923601 1.9560 377.7996 15.0000 -97.6919723 -99.7028432 2.0108709 -97.6923689 1.9560 380.7417 20.0000 -97.6935119 -99.9882265 2.2947146 -97.6923494 1.9560 383.4500 25.0000 -97.6919984 -99.4430058 1.7510074 -97.6924175 1.9560 382.7115 30.0000 -97.6927211 -99.8907039 2.1979828 -97.6923322 1.9560 380.0474 35.0000 -97.6912356 -99.5869168 1.8956812 -97.6923457 1.9560 378.3595 40.0000 -97.6929060 -99.7845480 2.0916420 -97.6923263 1.9560 378.6534 45.0000 -97.6927914 -99.8444809 2.1516894 -97.6924044 1.9560 381.5492 50.0000 -97.6928303 -99.8182068 2.1253764 -97.6924123 1.9560 380.5219 55.0000 -101.5333580 -101.5333580 0.0000000 -101.4927132 1.6364 3.4778 60.0000 -101.5333580 -101.5333580 0.0000000 -101.5333580 1.6330 0.0000 60.000000000000000 QUENCHING END FOR TPAR