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An SPMD-like algorithm for parallelization of molecular dynamics using OpenMP
PrePrint
ISSN: 1521-9615
Mingze Bai, University of Electronic Science and Technology of China Chongqing University of Posts and Telecommunications, Chengdu Chongqing
Shixin Sun, University of Electronic Science and Technology of China, Chengdu Chengdu
Yusheng Dou, Nicholls State University, Thibodaux
Hong Tang, Chongqing University of Posts and Telecommunications, Chongqing
V. Lo Glenn, Nicholls State University, Thibodaux
The efficiency and scalability of early efforts to parallelize molecular dynamics calculations on shared memory systems using OpenMP have been limited by attempts to avoid data race. More recent efforts produced better performance but involved significant revisions of the serial code. A new algorithm addressing the aforementioned limitations is described in this paper. The algorithm, which closely resembles the widely-used SPMD (Single Program Multiple Data) parallelization of molecular dynamics calculations for distributed memory systems. It utilizes spatial decomposition, where atoms are distributed to separate physical regions (subdomains), a thread handles calculations for each subdomain, and redundant calculations are performed only for atoms near the subdomain boundaries. The algorithm was tested on a multi-core server by simulating a physical nucleation problem. Results indicate that it has the same or better scalability than MPI implementation of LAMMPS for simulating a large system (>106 atoms) with 8 or more cores.
Citation:
Mingze Bai, Shixin Sun, Yusheng Dou, Hong Tang, V. Lo Glenn, "An SPMD-like algorithm for parallelization of molecular dynamics using OpenMP," Computing in Science and Engineering, 11 June 2012. IEEE computer Society Digital Library. IEEE Computer Society, <http://doi.ieeecomputersociety.org/10.1109/MCSE.2012.66>
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