Parallel replica method for dynamics of infrequent events

Journal Article · Mon Jun 01 04:00:00 EDT 1998 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.57.R13985· OSTI ID:634228

Voter, A F ^[1]

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1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

Although molecular-dynamics simulations can be parallelized effectively to treat large systems (10{sup 6}{endash}10{sup 8} atoms), to date the power of parallel computers has not been harnessed to make analogous gains in {ital time} scale. I present a simple approach for infrequent-event systems that extends the time scale with high parallel efficiency. Integrating a replica of the system independently on each processor until the first transition occurs gives the correct transition-time distribution, and hence the correct dynamics. I obtain {gt}90{percent} efficiency simulating Cu(100) surface vacancy diffusion on 15 processors. {copyright} {ital 1998} {ital The American Physical Society}

• OSTI ID: 634228
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 22 Vol. 57; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
99 GENERAL AND MISCELLANEOUS
COMPUTER CODES
COMPUTERIZED SIMULATION
COPPER
EFFICIENCY
MOLECULAR DYNAMICS METHOD
PARALLEL PROCESSING
SURFACES
VACANCIES