Scalable parallel molecular dynamics on MIMD supercomputers
We present two parallel algorithms suitable for molecular dynamics simulations over a wide range of sizes, from a few hundred to millions of atoms. One of the algorithms is optimally scalable, offering performance proportional to N/P where N is the number of atoms (or molecules) and P is the number of processors. The implementation of the algorithms on three MIMD parallel computers (nCUBE 2, Intel Gamma, and Intel Delta) and their performance on a standard benchmark problem as compared to vector and SIMD implementations are discussed. We also briefly describe the integration of one of the algorithms into a widely-used code appropriate for modeling defect dynamics in metals via the Embedded Atom Method.
- Research Organization:
- Sandia National Labs., Albuquerque, NM (United States)
- Sponsoring Organization:
- DOE; USDOE, Washington, DC (United States)
- DOE Contract Number:
- AC04-76DP00789
- OSTI ID:
- 5226162
- Report Number(s):
- SAND-91-2786C; CONF-9204106--5; ON: DE92015041
- Country of Publication:
- United States
- Language:
- English
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