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_75.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 = 75 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: 75 7500 main_MD> Size of nv and nvoiz: 75 7500 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 = 75 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> 0.15976669671647234 2.6242794646962865E-002 -7.1412221696259146E-002 initial drift of cluster / NP1 for coalescence init> 0.31214292053807841 0.34312340410359865 0.27530732097905025 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8346534378327240E-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) 0.15189 -0.64934 0.73435 force_rgl> df(natom) -0.18878 -0.96405 0.87830 preparo> THERMALIZATION PROCESS AT 292.46252812942822 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -191.62877788604899 1.8782588798950202 -193.50703676594401 3.5419681275108240E-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) -1.61693 -0.66966 -1.57713 force_rgl> df(natom) 1.57388 -0.17467 1.24790 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -191.6315682 -194.2698094 2.6382413 -191.6307974 1.6655 258.0434 10.0000 -191.6306168 -193.9358673 2.3052504 -191.6308316 1.6655 258.3903 15.0000 -191.6303672 -194.0960189 2.4656517 -191.6308736 1.6654 258.1342 20.0000 -191.6305352 -193.9198885 2.2893532 -191.6307886 1.6655 257.8796 25.0000 -191.6301209 -193.9699526 2.3398317 -191.6308350 1.6655 257.8198 30.0000 -191.6304227 -194.0748015 2.4443788 -191.6308605 1.6654 257.7993 35.0000 -191.6305297 -194.0808903 2.4503606 -191.6308385 1.6655 258.2487 40.0000 -191.6311256 -194.1740581 2.5429325 -191.6308763 1.6654 258.5585 45.0000 -191.6301861 -194.0328513 2.4026652 -191.6307679 1.6655 257.6234 50.0000 -191.6312903 -194.1218475 2.4905572 -191.6307094 1.6655 257.1990 55.0000 -196.7122611 -196.7122611 0.0000000 -196.6542500 1.3830 2.8475 60.0000 -196.7122611 -196.7122611 0.0000000 -196.7122611 1.3797 0.0000 60.000000000000000 QUENCHING END FOR TPAR