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_15.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 = 15 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: 15 1500 main_MD> Size of nv and nvoiz: 15 1500 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 = 15 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> -7.5785882040807925E-002 -1.4262039234125249E-002 1.0435243071424813E-002 initial drift of cluster / NP1 for coalescence init> 0.42391295112178012 0.34998943893770451 0.25916945264386038 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7772065071117030E-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) 0.40331 -1.01379 0.64752 force_rgl> df(natom) -0.87755 -1.66316 0.04201 preparo> THERMALIZATION PROCESS AT 274.63930893445740 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -34.530677622489534 0.43505911392531871 -34.965736736414854 3.8368180290803105E-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) -0.88293 -3.22380 -2.52687 force_rgl> df(natom) 0.41405 0.99108 1.21142 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -34.5312056 -34.9567425 0.4255369 -34.5312414 1.5979 268.3815 10.0000 -34.5311040 -35.0769802 0.5458762 -34.5312565 1.5979 257.8213 15.0000 -34.5312150 -34.9848631 0.4536481 -34.5312387 1.5979 252.9449 20.0000 -34.5310363 -34.9878162 0.4567800 -34.5312469 1.5979 251.8863 25.0000 -34.5311602 -35.1176231 0.5864628 -34.5312281 1.5979 253.2718 30.0000 -34.5309765 -34.9682768 0.4373004 -34.5312679 1.5979 257.3923 35.0000 -34.5312350 -35.0360978 0.5048628 -34.5312040 1.5979 255.6140 40.0000 -34.5313444 -35.0365750 0.5052306 -34.5312093 1.5979 258.8399 45.0000 -34.5311461 -35.0524391 0.5212931 -34.5311933 1.5979 254.1094 50.0000 -34.5312026 -35.0859360 0.5547334 -34.5312214 1.5979 259.8620 55.0000 -35.4915535 -35.4915535 0.0000000 -35.4791315 1.4421 2.4271 60.0000 -35.4915535 -35.4915535 0.0000000 -35.4915535 1.4400 0.0000 60.000000000000000 QUENCHING END FOR TPAR