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THIS LINE IS IGNORED
  generations: 1
  extrainds: 0
  population_size: 1
  mutation_rate: 0.2
  elite_percentage: 0.05
  tabulated_parameters: 0
  nontabulated_parameters: 10
  M: 5
  N: 0
  force_weight: 0.2
  energy_weight: 0
  energy_shape_weight: 0.4
  stress_weight: 0.4
  pressure_weight: 0
  pressure_shape_weight: 0
  intervals:                   0 4    0 1        0 50    0.01 10     0.01 10      0 50      0 50       0.01 50    1e-3 5    1e-3 5 
  decimal_place_accuracies:     2      2         2        2             2           2       2            2         2         2          
----------------------------------------LAMMPS SETUP COMMANDS
    log none  
    neighbor 1.0 multi  
    boundary p p p  
    units metal  
    atom_style hybrid atomic charge
    atom_modify map array  
    ### Declare the box
    lattice diamond 5.46
    region box prism 0 1 0 1 0 1 0 0 0 units lattice  
    create_box 1 box  
    ### Create atom type 1 in the box
    create_atoms 1 random 17 1919191 NULL # Positions don't matter... just declare the memory
    mass 1 69.7 #Ge
    compute P all pe  
    compute S all pressure thermo_temp  
----------------------------------------LAMMPS PAIR STYLE COMMANDS

  pair_style hybrid/overlay morse [] born 12 coul/dsf 0.25 12
  set type 1 charge []
  pair_coeff 1 1 coul/dsf
  pair_coeff 1 1 born [] [] [] [] []
  pair_coeff 1 1 morse [] [] []

----------------------------------------END OF FILE
input.txt · Last modified: 2017/03/28 14:28 by rohskopf