Main Overview Data Structures Init Dynamics Loop Functions  

Overview

   

Estimates

    
 

Execution Time

 Depending on the number of atoms, cutoff radius, and number/geometry of nodes, run time is dominated by the dynamics (force and integration), neighborlist generation  
  Dynamics Calculation N * Nc, Nc the # of neighbors   
  Communication M  
  Neighbor List Maintenance N * Nc, Nc the # of neighbors   
   

 

 

  
 

Memory

  
  Per dynamic atom: Pos 3, PreP 3, Mom 3, Force 3, Pot, KE, EqPos 3, NbrList Rc3, Species 1, Angle 3 =  21-30 doubles, or 128 bytes / atom  
  Code: ~ 800K  
   
   
   

What Our Code Should Do

    
 

Flexibility

  
  Potentials Two and three body: Hooke2D, MEAM, SW, FG, R-SW, Interpolated, [Lennard-Jones]  
   
  Integration Verlet, [Velocity Verlet, Gear, Predictor-Corrector]  
  Neighbor Lists Look into degrading Nbr Lists (skins)  
   
  Statistical Ensemble Constant Energy (Microcanonical Ensemble)
Temp control by kicking and scaling velocities

Constant Temperature (Canonical Ensemble) (Damp bulk to hold constant temperature)

 
   
   
   
  Space Frozen/Damped, Open, or Periodic Boundaries  
   
  Matter Layout using make_crystal
Interface with LEAP or other such
Read in from file 		 
   
  Physical Quantities  
  Global Instantaneous Temperature, Total Energy, Potential Energy, Kinetic Energy, Pressure, Density, Mean Square Displacement,  
  Heat Capacity, Thermal Resistance, Elastic Modulus, Diffusion coefficients  
  Melting Point, Phase Transitions, Caloric Curve  
  Correlation functions and Transforms  
   
   
   
   
   
   
         
   
  Modular  
  Scripty