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_90.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 = 90 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: 90 9000 main_MD> Size of nv and nvoiz: 90 9000 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 = 90 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> 0.14521918029821959 7.5389957252588305E-002 -6.1316135066397076E-002 initial drift of cluster / NP1 for coalescence init> 0.31786835607367481 0.33578925254005726 0.30111970694196738 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9942158368472414E-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) 0.48887 -0.48739 1.30987 force_rgl> df(natom) -0.69779 -1.72330 0.63258 preparo> THERMALIZATION PROCESS AT 345.61640955742223 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -228.15847328553895 4.3457954650470070 -232.50426875058596 3.9112198259013960E-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) 0.40471 -1.22910 -0.56772 force_rgl> df(natom) -0.46144 -0.37704 -1.04386 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -228.1562711 -232.3178304 4.1615592 -228.1556563 1.8595 357.1525 10.0000 -228.1561458 -232.3155019 4.1593561 -228.1554527 1.8595 351.4744 15.0000 -228.1545408 -232.1084612 3.9539204 -228.1555526 1.8595 355.6967 20.0000 -228.1561954 -232.3064203 4.1502250 -228.1555040 1.8595 354.7018 25.0000 -228.1549071 -232.3247814 4.1698742 -228.1555173 1.8595 351.8632 30.0000 -228.1551444 -232.2231356 4.0679912 -228.1555393 1.8595 355.7645 35.0000 -228.1549611 -232.1992846 4.0443234 -228.1555733 1.8595 352.5149 40.0000 -228.1558344 -232.5574874 4.4016529 -228.1556419 1.8595 356.6111 45.0000 -228.1548421 -231.9952448 3.8404027 -228.1555951 1.8595 357.8167 50.0000 -228.1546962 -232.1100891 3.9553928 -228.1554734 1.8595 352.5103 55.0000 -236.5480919 -236.5481079 0.0000161 -236.4157144 1.4482 4.1090 60.0000 -236.5481936 -236.5481936 0.0000000 -236.5481817 1.4416 0.0001 65.0000 -236.5481936 -236.5481936 0.0000000 -236.5481936 1.4416 0.0000 65.000000000000000 QUENCHING END FOR TPAR