SteepestDescent #

It performs steepest descent (gradient descent) method.

It takes one system and one forcefield to run the simulation.

Example #

[simulator]
type           = "SteepestDescent"
boundary_type  = "Unlimited"
precision      = "double"
delta          = 1e-4
threshold      = 1e-4
step_limit     = 1_000_000
save_step      = 100

Input Reference #

• type: String
  • To use MolecularDynamicsSimulator, set "SteepestDescent".
• boundary_type: String
  • Type of the boundary condition. The size will be specified in [[systems]].
  • "Unlimited": No boundary condition will applied.
  • "Periodic": Periodic boundary condition will be applied. The shape is recutangular box.
• precision: String
  • Precision of floating point number used in the simulation.
  • "float": 32bit floating point number.
  • "double": 64bit floating point number.
• parallelism: String (Optional. By default, "sequencial".)
  • "OpenMP": OpenMP implementation will be used.
  • "sequencial": Simulation runs on single core.
• delta: Floating
  • The coefficient of particle movement relative to the force.
• threshold: Floating
  • If the maximum displacement of the particles is less than this threshold, it stops the simulation.
• step_limit: Integer
  • The limit of total number of steps.
  • It stops if the total number of steps would reach to this limit regardless of the convergence.
• save_step: Integer
  • The state of the system will be saved at this interval.
  • The last snapshot will be saved regardless of this number.