Scalable Atomistic Simulation Algorithms for Materials Research-Reference-Cited by-同舟云学术

Scalable Atomistic Simulation Algorithms for Materials Research

Published:2002 Issue:4 Volume:10 Page:263-270
ISSN:1058-9244
Container-title:Scientific Programming
language:en
Short-container-title:Scientific Programming

Author:

Nakano Aiichiro¹,Kalia Rajiv K.¹,Vashishta Priya¹,Campbell Timothy J.²,Ogata Shuji³,Shimojo Fuyuki⁴,Saini Subhash⁵

Affiliation:

1. Department of Computer Science, Department of Materials Science & Engineering, Department of Physics & Astronomy, Department of Biomedical Engineering, University of Southern California, Los Angeles, CA 90089, USA, and Concurrent Computing Laboratory for Materials Simulations, Biological Computation and Visualization Center, Department of Computer Science, Department, USA

2. Naval Oceanographic Office, Stennis Space Center, MS 39529, USA

3. Department of Applied Sciences, Yamaguchi University, Ube 755-8611, Japan

4. Faculty of Integrated Arts and Sciences, Hiroshima University, Higashi-Hiroshima 739-0046, Japan

5. IT Modeling and Simulation, NASA Ames Research Center, Moffett Field, CA 94035-1000, USA

Abstract

A suite of scalable atomistic simulation programs has been developed for materials research based on space-time multiresolution algorithms. Design and analysis of parallel algorithms are presented for molecular dynamics (MD) simulations and quantum-mechanical (QM) calculations based on the density functional theory. Performance tests have been carried out on 1,088-processor Cray T3E and 1,280-processor IBM SP3 computers. The linear-scaling algorithms have enabled 6.44-billion-atom MD and 111,000-atom QM calculations on 1,024 SP3 processors with parallel efficiency well over 90%. production-quality programs also feature wavelet-based computational-space decomposition for adaptive load balancing, spacefilling-curve-based adaptive data compression with user-defined error bound for scalable I/O, and octree-based fast visibility culling for immersive and interactive visualization of massive simulation data.

Publisher

Hindawi Limited

Subject

Computer Science Applications,Software

Link

http://downloads.hindawi.com/journals/sp/2002/203525.pdf

Cited by 13 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Shift/collapse on neighbor list (SC-NBL): Fast evaluation of dynamic many-body potentials in molecular dynamics simulations;Computer Physics Communications;2019-02

2. Linear scaling algorithm of real-space density functional theory of electrons with correlated overlapping domains;Computer Physics Communications;2012-08

3. A simple dynamical scale-coupling method for concurrent simulation of hybridized atomistic/coarse-grained-particle system;International Journal for Numerical Methods in Engineering;2010-03-09

4. Divide-and-conquer density functional theory on hierarchical real-space grids: Parallel implementation and applications;Physical Review B;2008-02-05

5. De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers;The International Journal of High Performance Computing Applications;2008-02