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_18.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 = 18 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: 18 1800 main_MD> Size of nv and nvoiz: 18 1800 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 = 18 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> -5.6681428393484938E-002 -0.12542485359665770 -0.20504515858585234 initial drift of cluster / NP1 for coalescence init> 0.40140276825193366 0.39953459779662603 0.25405657555767963 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) 0.41816 0.72505 0.51374 force_rgl> df(natom) -0.22498 -0.74394 -1.49293 preparo> THERMALIZATION PROCESS AT 312.57819904439037 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -41.392424876356337 0.53384055455862001 -41.926265430914960 3.9963903259323093E-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) 1.02695 0.87749 0.53838 force_rgl> df(natom) 1.33617 1.62621 1.66171 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -41.3919117 -41.9611187 0.5692070 -41.3925104 1.7046 337.7507 10.0000 -41.3931305 -42.2713269 0.8781964 -41.3925523 1.7046 351.5968 15.0000 -41.3925091 -42.0778378 0.6853287 -41.3925279 1.7046 339.4288 20.0000 -41.3918193 -42.1899420 0.7981226 -41.3925786 1.7046 357.1896 25.0000 -41.3933229 -42.2563741 0.8630511 -41.3926012 1.7046 356.0519 30.0000 -41.3933057 -42.3862884 0.9929827 -41.3925909 1.7046 363.3805 35.0000 -41.3926292 -42.2708872 0.8782579 -41.3925521 1.7046 360.1675 40.0000 -41.3920673 -42.1048791 0.7128118 -41.3926395 1.7046 363.8866 45.0000 -41.3922122 -42.0993395 0.7071273 -41.3925641 1.7046 341.8317 50.0000 -41.3923358 -42.1112463 0.7189105 -41.3926503 1.7046 361.2576 55.0000 -43.1543155 -43.1543301 0.0000146 -43.1163827 1.4536 5.0235 60.0000 -43.1545237 -43.1545237 0.0000000 -43.1544934 1.4480 0.0014 65.0000 -43.1545237 -43.1545237 0.0000000 -43.1545237 1.4480 0.0000 65.000000000000000 QUENCHING END FOR TPAR