Fast Parallel Algorithms for Shortrange Molecular Dynamics

1
Fast Parallel Algorithms for Short-range
Molecular Dynamics

• CS6230 Mid-term presentation
• By
• Yuvraj Singh Dhillon
• Susanta Sengupta

2
Outline

• Atomic decomposition
• Force decomposition
• Performance comparison
• Conclusion
• Future work

3
Atomic decomposition
4
Binning of atoms
5
Message passing
6
Force decomposition
7
Performance
8
Performance
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Conclusion

• Message passing dominates over computations,
  which degrade speedup
• Message passing in Force decomposition is lesser
  than in Atomic decomposition, which improves
  speedup

10
Future work

• Optimize the algorithms
• Try spatial decomposition and other techniques
  for better speedups