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_87.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 = 87 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: 87 8700 main_MD> Size of nv and nvoiz: 87 8700 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 = 87 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> 9.8403104448687453E-002 -4.8793592097571614E-002 -0.13502755593238297 initial drift of cluster / NP1 for coalescence init> 0.33546954725269157 0.35291501888896903 0.32952706456621927 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9325694876414013E-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) -0.45888 -0.00436 -0.36670 force_rgl> df(natom) -0.21273 -2.18692 0.34223 preparo> THERMALIZATION PROCESS AT 323.59693629717992 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -221.34015421585258 3.8462381805522021 -225.18639239640478 3.7881510497620753E-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) -0.27065 0.30048 0.33551 force_rgl> df(natom) -3.32456 -1.26126 -2.48449 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -221.3400947 -224.8177887 3.4776940 -221.3397028 1.7984 317.5607 10.0000 -221.3385303 -224.7336764 3.3951461 -221.3396534 1.7984 317.5665 15.0000 -221.3388850 -224.7293885 3.3905034 -221.3397296 1.7984 317.4279 20.0000 -221.3401829 -225.2825277 3.9423448 -221.3397283 1.7984 316.8556 25.0000 -221.3404987 -224.9258855 3.5853868 -221.3396547 1.7984 315.8028 30.0000 -221.3395503 -224.8079797 3.4684294 -221.3396506 1.7984 316.4234 35.0000 -221.3398616 -224.8702386 3.5303771 -221.3397092 1.7984 317.5100 40.0000 -221.3403534 -225.0466065 3.7062531 -221.3397953 1.7984 317.4206 45.0000 -221.3398301 -224.9181840 3.5783539 -221.3397232 1.7984 317.3782 50.0000 -221.3397742 -225.3188291 3.9790549 -221.3396866 1.7984 317.8007 55.0000 -228.7130204 -228.7130204 0.0000000 -228.6380497 1.4267 3.1774 60.0000 -228.7130204 -228.7130204 0.0000000 -228.7130204 1.4229 0.0000 60.000000000000000 QUENCHING END FOR TPAR