Outline

• Computational Chemistry - Background

• Commodity-based and High-end Systems

  • Single-node performance & the Interconnect bottleneck
  • Prototype Commodity Systems; CS1 - CS13
  • High-end Systems: IBM SP/p690, SGI Origin 3800, and Compaq Alpha Server SC
  • Performance Metrics

• Application performance

  • Molecular Simulation (DLPOLY, DLMULTI and CHARMM)
  • Electronic Structure (Global Arrays (GAs) ; Linear Algebra (PeIGS)
    • NWChem and GAMESS-UK
  • Materials Simulation (CPMD) and Engineering (ANGUS, SBLI)

• Application performance analysis

  • VAMPIR and instrumenting the GA Tools

• Summary

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