✦ LIBER ✦

Parallel multiple-time-step molecular dynamics with three-body interaction

✍ Scribed by Aiichiro Nakano; Priya Vashishta; Rajiv K. Kalia

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 902 KB
Volume: 77
Category: Article
ISSN: 0010-4655
DOI: 10.1016/0010-4655(93)90178-f

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✦ Synopsis

For particles interacting via two-and three-body potentials, a domain-decomposition algorithm is usi molecular dynamics (MD) on distributed memory MIMD (multiple-instruction multiple-data) computers employs the linked-cell-list method and separable three-body force calculation. The force calculation is ac multiple-time-step (MTS) method. For a 1.54 million particle Si0 2 system, the MD program runs at a ss teps per hour (1100 steps/h without the three-body interaction) on a 64-node Intel 1PSC/860. The pan highly efficient (parallel efficiency = 0.973), as it involves only 3% communication overhead. Utilizing the sõ f the potential energy, the conjugate-gradient search for a local minimum underlying an MD configuration a factor of 13.

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