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_49.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 = 49 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: 49 4900 main_MD> Size of nv and nvoiz: 49 4900 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 = 49 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> -1.4085214478458475E-002 -1.7188677337863258E-003 -2.9462380055169268E-002 initial drift of cluster / NP1 for coalescence init> 0.29985510704039520 0.30856574960280514 0.29721492632793717 scaling for velocity /for coalescence NP1 init.f90 > facguy = 2.0707805789071960E-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) 2.00891 1.97367 1.72124 force_rgl> df(natom) 1.53739 -0.34576 -0.02054 preparo> THERMALIZATION PROCESS AT 369.34930403343202 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -121.52645900065458 1.4891890479523919 -123.01564804860698 3.7248656328085132E-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) 0.83992 0.33733 1.24359 force_rgl> df(natom) -2.03743 -2.16517 -2.53825 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -121.5292236 -123.6860947 2.1568711 -121.5289360 1.7192 330.7962 10.0000 -121.5288889 -123.4541678 1.9252790 -121.5288759 1.7192 328.1987 15.0000 -121.5289294 -123.8297253 2.3007959 -121.5289931 1.7192 330.3514 20.0000 -121.5284778 -123.5581419 2.0296641 -121.5289845 1.7192 330.6608 25.0000 -121.5291423 -123.5207376 1.9915953 -121.5289732 1.7192 330.0471 30.0000 -121.5284758 -123.6901820 2.1617062 -121.5289396 1.7192 329.2868 35.0000 -121.5280802 -123.5212029 1.9931227 -121.5288753 1.7192 330.2553 40.0000 -121.5285309 -123.5508199 2.0222890 -121.5290216 1.7192 331.8714 45.0000 -121.5288211 -123.6005896 2.0717685 -121.5289575 1.7192 330.3463 50.0000 -121.5293868 -123.5565182 2.0271314 -121.5289573 1.7192 329.7506 55.0000 -125.7177448 -125.7177448 0.0000000 -125.6712735 1.4099 3.6250 60.0000 -125.7177448 -125.7177448 0.0000000 -125.7177448 1.4064 0.0000 60.000000000000000 QUENCHING END FOR TPAR