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_43.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 = 43 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: 43 4300 main_MD> Size of nv and nvoiz: 43 4300 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 = 43 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> -1.9626743549797453E-002 -5.3128872328592536E-002 1.5651417021246228E-002 initial drift of cluster / NP1 for coalescence init> 0.31140750658655109 0.29925236640290376 0.30609779193657966 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8596158565290337E-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) 0.35755 0.26841 2.54382 force_rgl> df(natom) 1.07370 -2.35852 2.48601 preparo> THERMALIZATION PROCESS AT 300.22320040197280 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -106.37962199510558 1.6782855282027962 -108.05790752330837 3.6311040000423973E-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) -0.98002 -1.15085 -0.66829 force_rgl> df(natom) -0.51710 -0.94815 0.02409 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -106.3786263 -107.8414931 1.4628668 -106.3786665 1.6679 266.1020 10.0000 -106.3789059 -107.7902544 1.4113485 -106.3786032 1.6679 263.1360 15.0000 -106.3787686 -107.8178594 1.4390908 -106.3787369 1.6679 265.4805 20.0000 -106.3791521 -107.8293839 1.4502319 -106.3787233 1.6679 263.1935 25.0000 -106.3779058 -107.7558728 1.3779670 -106.3786967 1.6679 266.0742 30.0000 -106.3793617 -107.8335425 1.4541807 -106.3787220 1.6679 266.2472 35.0000 -106.3784714 -107.8829053 1.5044339 -106.3786787 1.6679 265.7350 40.0000 -106.3798321 -108.0433482 1.6635161 -106.3786540 1.6679 265.2590 45.0000 -106.3790080 -107.9779533 1.5989453 -106.3786802 1.6679 265.7599 50.0000 -106.3781024 -107.5232043 1.1451019 -106.3785281 1.6679 262.1856 55.0000 -109.3873201 -109.3873201 0.0000000 -109.3086434 1.4292 4.1838 60.0000 -109.3873201 -109.3873201 0.0000000 -109.3873201 1.4228 0.0000 60.000000000000000 QUENCHING END FOR TPAR