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An SPMD-like algorithm for parallelization of molecular dynamics using OpenMP
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ISSN: 1521-9615
| ASCII Text | x | ||
| 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, vol. 99, no. 1, pp. , , 5555. | |||
| BibTex | x | ||
| @article{ 10.1109/MCSE.2012.66, author = {Mingze Bai and Shixin Sun and Yusheng Dou and Hong Tang and V. Lo Glenn}, title = {An SPMD-like algorithm for parallelization of molecular dynamics using OpenMP}, journal ={Computing in Science and Engineering}, volume = {99}, number = {1}, issn = {1521-9615}, year = {5555}, doi = {http://doi.ieeecomputersociety.org/10.1109/MCSE.2012.66}, publisher = {IEEE Computer Society}, address = {Los Alamitos, CA, USA}, } | |||
| RefWorks Procite/RefMan/Endnote | x | ||
| TY - MGZN JO - Computing in Science and Engineering TI - An SPMD-like algorithm for parallelization of molecular dynamics using OpenMP IS - 1 SN - 1521-9615 SP EP EPD - A1 - Mingze Bai, A1 - Shixin Sun, A1 - Yusheng Dou, A1 - Hong Tang, A1 - V. Lo Glenn, PY - 5555 VL - 99 JA - Computing in Science and Engineering ER - | |||
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/MCSE.2012.66
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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