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CSM 2005 Highlight Archive

Benchmarks show Cray X1 suitable for large-scale molecular dynamics simulations -- a first step in understanding lubrication

There is an enormous variety of problems involving MD that require large amounts of computation, both major extensions of existing studies and exploration in new fields that have yet to be tackled because of a lack of adequate high-performance computing capability. Recent studies using vectorization of Rapaportís scalable domain-decomposed MD code show essentially perfect scaling up to the full size of the Cray X1 (512 MSP nodes at the time of the runs) at NCCS -- demonstrating the capability of the Cray X1 to deal with problems of this type. more

New algorithms provide definitive molecular electronic structure AND record processing speed

The Full-configuration interaction (FCI) method developed by Z. Gan and R.J. Harrison exactly solves the N-electron problem in a given 1-electron basis. This solution provides a critical benchmark for understanding and calibrating many-body calculations. The researchers have developed several new parallel-vector algorithms, each optimal for certain parameter values. The optimal algorithms for Cray architectures differ sharply from those for IBM. The new code already enables computations 40+ times larger and 100+ times faster than previous work and is achieving 62% of peak on the ORNL Cray X1 (3.4 TFLOP/s sustained on 432 MSP).

ORNL at SC|05