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_25.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 = 25 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: 25 2500 main_MD> Size of nv and nvoiz: 25 2500 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 = 25 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> -8.1005980901258282E-002 -3.7117963880930914E-003 5.1608895767911632E-002 initial drift of cluster / NP1 for coalescence init> 0.32016392104097585 0.34980501121955193 0.25266144773098553 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8964435080456206E-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) 0.83153 -1.90461 -1.04759 force_rgl> df(natom) -0.63343 -1.27791 0.54205 preparo> THERMALIZATION PROCESS AT 312.77644198922826 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -59.609096349338067 0.74355690175462974 -60.352653251092697 3.7518243393263386E-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) -1.70460 -1.03021 -1.07295 force_rgl> df(natom) 0.13010 1.34396 -0.36625 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -59.6090306 -60.5442120 0.9351814 -59.6090093 1.6539 275.7305 10.0000 -59.6095948 -60.7961168 1.1865221 -59.6089876 1.6539 273.1490 15.0000 -59.6086923 -60.3266986 0.7180064 -59.6090133 1.6539 280.0294 20.0000 -59.6090249 -60.5186034 0.9095785 -59.6090419 1.6539 282.2488 25.0000 -59.6088476 -60.4269412 0.8180936 -59.6090312 1.6539 274.4246 30.0000 -59.6093359 -60.5378557 0.9285198 -59.6090221 1.6539 280.3848 35.0000 -59.6095116 -60.5813638 0.9718522 -59.6090300 1.6539 281.5013 40.0000 -59.6094425 -60.6263037 1.0168611 -59.6089764 1.6539 280.1200 45.0000 -59.6094680 -60.5560393 0.9465713 -59.6090350 1.6539 281.1837 50.0000 -59.6090825 -60.4085727 0.7994902 -59.6090295 1.6539 282.0732 55.0000 -61.4315696 -61.4315696 0.0000001 -61.4018769 1.4442 3.4436 60.0000 -61.4315704 -61.4315704 0.0000000 -61.4315703 1.4408 0.0000 60.000000000000000 QUENCHING END FOR TPAR