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_70.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 = 70 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: 70 7000 main_MD> Size of nv and nvoiz: 70 7000 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 = 70 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> 0.15267288993417175 6.1291401458191584E-002 -6.5218844253153108E-002 initial drift of cluster / NP1 for coalescence init> 0.32576801552281576 0.32949475105095555 0.26717141460436167 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9562828838042127E-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) 1.97283 -1.56363 0.65985 force_rgl> df(natom) 0.82284 -1.11681 -1.65082 preparo> THERMALIZATION PROCESS AT 332.13817773905453 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -177.04153757691745 2.3477109341773077 -179.38924851109476 3.6855784004224116E-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) 1.09044 0.25589 0.47393 force_rgl> df(natom) -0.65511 -0.75506 0.06475 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -177.0424068 -179.7411203 2.6987135 -177.0419306 1.7344 277.2777 10.0000 -177.0412201 -179.2431769 2.2019569 -177.0418736 1.7344 269.4275 15.0000 -177.0427698 -179.6204254 2.5776556 -177.0419286 1.7344 275.5621 20.0000 -177.0416579 -179.4980137 2.4563558 -177.0419716 1.7344 280.2873 25.0000 -177.0419897 -179.4778682 2.4358785 -177.0420750 1.7344 280.2222 30.0000 -177.0407505 -179.3730694 2.3323189 -177.0420171 1.7344 279.0864 35.0000 -177.0413654 -179.4670619 2.4256965 -177.0420092 1.7344 276.6176 40.0000 -177.0421568 -179.5584262 2.5162694 -177.0419525 1.7344 278.5396 45.0000 -177.0428278 -179.6557414 2.6129136 -177.0419937 1.7344 280.1735 50.0000 -177.0415935 -179.2634441 2.2218506 -177.0419906 1.7344 278.7743 55.0000 -182.2769639 -182.2770953 0.0001314 -182.1890752 1.4313 3.3163 60.0000 -182.2778678 -182.2778678 0.0000000 -182.2777903 1.4261 0.0013 65.0000 -182.2778678 -182.2778678 0.0000000 -182.2778678 1.4261 0.0000 65.000000000000000 QUENCHING END FOR TPAR