Main Overview Data Structures Init Dynamics Loop Functions  

Sequence of Operations in MD Code

   

Initialization (begin.c, setup.c)

    
 

Initialize internals

  
  Parameter Files Read in program arguments and parse parameter files  
  MPI Init Set up inter-node communications  
  Allocate space malloc space for data structures, etc.  
   
 

Create Crystal

  
  Create Crystal Set atom coordinates, initialize data structures  
  Create Neighbor lists Build nearest-neighbor lists for each atom  
  [each routine's init] Initialization for routines in dynamics loop  
  Relax Bulk  
  Relax Boundaries  
  Cut  
   
 

Impose Coarse Structure

  
  Initial Strain Impose uniform linear strain  
  Initial Shear Impose uniform linear strain  
  Seed Crack Create a seed crack  
  Ignite Crack Tip Impart starting velocity to particles near crack tip