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_62.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 = 62 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: 62 6200 main_MD> Size of nv and nvoiz: 62 6200 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 = 62 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> 2.3849987233936124E-002 -0.11196205373707564 -0.11108108445583045 initial drift of cluster / NP1 for coalescence init> 0.35179228618245056 0.33836246399000874 0.33313184619655717 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8873039680639251E-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) -0.15241 2.07495 0.02089 force_rgl> df(natom) -2.67128 -2.03730 -1.03793 preparo> THERMALIZATION PROCESS AT 308.38300212941283 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -154.23120175442142 2.9433027968229606 -157.17450455124438 3.9090495359963331E-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) -0.44454 0.45660 -0.41413 force_rgl> df(natom) 0.44156 0.23305 -0.40350 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -154.2317459 -157.1986241 2.9668782 -154.2308509 1.8302 361.1030 10.0000 -154.2320438 -157.3276474 3.0956036 -154.2308669 1.8302 355.1151 15.0000 -154.2301175 -156.9793711 2.7492536 -154.2309673 1.8301 355.3042 20.0000 -154.2313999 -157.0444368 2.8130369 -154.2308482 1.8302 353.6592 25.0000 -154.2303729 -156.7302433 2.4998704 -154.2308736 1.8301 367.0157 30.0000 -154.2298687 -157.2061603 2.9762916 -154.2308977 1.8301 361.8592 35.0000 -154.2310999 -157.2293435 2.9982435 -154.2309457 1.8301 372.4874 40.0000 -154.2303810 -157.0731966 2.8428156 -154.2310407 1.8301 378.2905 45.0000 -154.2315022 -156.9572079 2.7257057 -154.2310558 1.8301 370.3914 50.0000 -154.2308788 -157.0850165 2.8541378 -154.2310639 1.8301 374.0519 55.0000 -160.5848177 -160.5848213 0.0000037 -160.4920462 1.4305 4.6783 60.0000 -160.5848681 -160.5848681 0.0000000 -160.5848619 1.4245 0.0001 65.0000 -160.5848681 -160.5848681 0.0000000 -160.5848681 1.4245 0.0000 65.000000000000000 QUENCHING END FOR TPAR