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_58.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 = 58 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: 58 5800 main_MD> Size of nv and nvoiz: 58 5800 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 = 58 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> 0.17117510034349545 5.4789589811894676E-002 -9.4340592309845456E-002 initial drift of cluster / NP1 for coalescence init> 0.31838523262087193 0.33132993437217251 0.26995100726401922 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8471768148725833E-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) -1.69062 -0.82174 -0.05318 force_rgl> df(natom) -0.11553 -1.73694 0.99206 preparo> THERMALIZATION PROCESS AT 296.58781680565124 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -145.34148274920983 2.4325288176974085 -147.77401156690723 3.6791963480015897E-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) 0.14336 0.56204 0.08771 force_rgl> df(natom) -0.05109 -0.57502 -0.07264 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -145.3408653 -147.6231783 2.2823130 -145.3413351 1.7191 308.0802 10.0000 -145.3409190 -147.8262761 2.4853571 -145.3414276 1.7191 308.6614 15.0000 -145.3418811 -147.8397844 2.4979034 -145.3412538 1.7191 307.5656 20.0000 -145.3416729 -147.7203858 2.3787129 -145.3414359 1.7191 308.4807 25.0000 -145.3416565 -147.4881040 2.1464475 -145.3413789 1.7191 307.8224 30.0000 -145.3403077 -147.4420084 2.1017007 -145.3414311 1.7191 307.6546 35.0000 -145.3416532 -147.9585777 2.6169245 -145.3413611 1.7191 307.8395 40.0000 -145.3420434 -147.6175278 2.2754844 -145.3413293 1.7191 308.4951 45.0000 -145.3415233 -147.5619539 2.2204306 -145.3415108 1.7191 308.5744 50.0000 -145.3415072 -147.5366682 2.1951610 -145.3413386 1.7191 307.3949 55.0000 -150.0506046 -150.0506046 0.0000000 -149.9934332 1.4086 3.5347 60.0000 -150.0506046 -150.0506046 0.0000000 -150.0506046 1.4048 0.0000 60.000000000000000 QUENCHING END FOR TPAR