Long-time molecular dynamics simulations on massively parallel platforms: A comparison of parallel replica dynamics and parallel trajectory splicing

Perez, Danny; Huang, Rao; Voter, Arthur F.

doi:10.1557/jmr.2017.456

Long-time molecular dynamics simulations on massively parallel platforms: A comparison of parallel replica dynamics and parallel trajectory splicing

Journal Article · Wed Dec 20 00:00:00 EST 2017 · Journal of Materials Research

DOI:https://doi.org/10.1557/jmr.2017.456· OSTI ID:1483553

Perez, Danny ^[1]; Huang, Rao ^[1]; Voter, Arthur F. ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Molecular dynamics (MD) is one of the most widely used techniques in computational materials science. By providing fully resolved trajectories, it allows for a natural description of static, thermodynamic, and kinetic properties. A major hurdle that has hampered the use of MD is the fact that the timescales that can be directly simulated are very limited, even when using massively parallel computers. We compare two time-parallelization approaches, parallel replica dynamics (ParRep) and parallel trajectory splicing (ParSplice), that were specifically designed to address this issue for rare event systems by leveraging parallel computing resources. Using simulations of the relaxation of small disordered platinum nanoparticles, a comparative performance analysis of the two methods is presented. Finally, the results show that ParSplice can significantly outperform ParRep in the common case where the trajectory remains trapped for a long time within a region of configuration space but makes rapid structural transitions within this region.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: China Scholarship Council; LANL Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1483553

Report Number(s):: LA-UR--18-30994

Journal Information:: Journal of Materials Research, Journal Name: Journal of Materials Research Journal Issue: 7 Vol. 33; ISSN 0884-2914

Publisher:: Materials Research SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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