Parallel algorithms for hyperdynamics and local hyperdynamics

Plimpton, Steven J.; Perez, Danny; Voter, Arthur F.

doi:10.1063/5.0014448

Title: Parallel algorithms for hyperdynamics and local hyperdynamics

Journal Article · Wed Aug 05 00:00:00 EDT 2020 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0014448· OSTI ID:1668355

^[1]; Perez, Danny ^[2];

^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Hyperdynamics (HD) is a method for accelerating the timescale of standard molecular dynamics (MD). It can be used for simulations of systems with an energy potential landscape that is a collection of basins, separated by barriers, where transitions between basins are infrequent. HD enables the system to escape from a basin more quickly while enabling a statistically accurate renormalization of the simulation time, thus effectively boosting the timescale of the simulation. In [Kim, Perez, Voter, J Chem Phys, 139:144110, 2013)1, a local version of HD was formulated, which exploits the intrinsic locality characteristic typical of most systems to mitigate the poor scaling properties of standard HD as the system size is increased. In this paper, we discuss how both HD and local HD can be formulated to run efficiently in parallel. We have implemented these ideas in the LAMMPS MD code, which means HD can be used with any interatomic potential LAMMPS supports. Together, these parallel methods allow simulations of any size to achieve the time acceleration offered by HD (which can be orders of magnitude), at a cost 3-5x that of standard MD. As examples, we performed two simulations of a million-atom system to model the diffusion and clustering of Pt adatoms on a large patch of Pt(100) surface for 80 and 160 μs.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC)

Grant/Contract Number:: AC04-94AL85000; 17-SC-20-SC; ACO2-06CH11357; 89233218NCA000001

OSTI ID:: 1668355

Alternate ID(s):: OSTI ID: 1645148

Report Number(s):: SAND-2020-4952J; 686012; TRN: US2203691

Journal Information:: Journal of Chemical Physics, Vol. 153, Issue 5; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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