HELP! * GREY=local LOCAL HTML version of Foils prepared April 9,1995

Foil 18 Particle Calculations
Chemical Potentials and Scattering

From HPCC Applications in Industry IDA Presentation -- October 31,1994. by Geoffrey C. Fox * Important Information in IMAGE
Caltech (Kuppermann, McKoy) showed successful hypercube implementations of reactions such as e- Si, H2 + H scattering ----> such problems important for catalysts
These and MOPAC Gaussian90 (find potentials) dominated by matrix algorithms - multiplication, inversion and eigenvalues
  • use AVS to separate into components
Computational Electromagnetics has similar computational structure
CHARMM used extensively in industry 100,000 lines - hard to parallelize
  • No good SIMD version
  • Adhoc MIMD version
Academic astrophysics code with new algorithm (fast multipole) running with > 106 particles on Delta at Caltech

Northeast Parallel Architectures Center, Syracuse University, npac@npac.syr.edu

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