Fast parallel algorithms for short-range molecular dynamics. (English) Zbl 0830.65120

The paper presents three types of algorithms for the parallel computation of classical molecular dynamics. They are especially suited to short- range inter-molecular forces for which a cut-off range exists or can be imposed. One method allocates a defined subset of particles to each processor; another assigns each with a fixed subset of intermolecular forces and the last assigns a fixed spatial domain to each processor.
The algorithms can be realized on distributed-memory machines with independent processors having suitable data flow capacities between them. Computations on a number of parallel computers are presented for a typical Lennard-Jones two-body potential, with sizes ranging from 500 up to 100,000,000 molecules. With current parallel machines the algorithms are seen to be competitive with the best vector Cray Y-MP and C90 algorithms, even in small size cases.
For large problems the spatial algorithm can run at parallel efficiencies of 90%. Relative merits of the algorithms and their application to more complicated dynamics are discussed.


65Z05 Applications to the sciences
65Y05 Parallel numerical computation
35Q72 Other PDE from mechanics (MSC2000)
82C22 Interacting particle systems in time-dependent statistical mechanics


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