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_92.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 = 92 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: 92 9200 main_MD> Size of nv and nvoiz: 92 9200 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 = 92 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> 0.10185172505118963 -4.2316300062428279E-002 -0.10124543638765808 initial drift of cluster / NP1 for coalescence init> 0.33627036429110257 0.35201889151391780 0.34593505649642120 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8658042791461023E-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) -0.85294 0.94738 -3.66520 force_rgl> df(natom) -0.31388 -1.25641 2.26454 preparo> THERMALIZATION PROCESS AT 302.44958148551694 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -234.22503096748110 3.7403637409320729 -237.96539470841319 3.8341251831910212E-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) 1.03934 -1.44674 0.96052 force_rgl> df(natom) -0.30897 -0.85259 -0.08225 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -234.2269268 -238.4431678 4.2162410 -234.2258495 1.8241 328.1297 10.0000 -234.2278578 -238.8371766 4.6093188 -234.2257960 1.8241 328.8390 15.0000 -234.2257621 -238.2154796 3.9897175 -234.2259406 1.8241 330.2255 20.0000 -234.2251145 -238.1077470 3.8826325 -234.2258260 1.8241 328.8105 25.0000 -234.2264775 -238.5767045 4.3502270 -234.2257870 1.8241 329.8501 30.0000 -234.2252408 -237.8306400 3.6053992 -234.2258105 1.8241 328.9410 35.0000 -234.2251021 -238.3053229 4.0802208 -234.2257250 1.8241 328.1231 40.0000 -234.2253210 -238.0125667 3.7872458 -234.2258895 1.8241 329.7174 45.0000 -234.2265825 -238.3242018 4.0976193 -234.2259245 1.8241 329.5573 50.0000 -234.2259044 -238.0612967 3.8353922 -234.2259123 1.8241 329.6165 55.0000 -242.2160109 -242.2160109 0.0000001 -242.1088073 1.4373 3.7022 60.0000 -242.2160112 -242.2160112 0.0000000 -242.2160112 1.4320 0.0000 60.000000000000000 QUENCHING END FOR TPAR