DOI: 10.1142/s0129183197000990. IMD: A Software Package for Molecular Dynamics Studies on Parallel Computers

IMD: A Software Package for Molecular Dynamics Studies on Parallel Computers

10.1142/s0129183197000990

Crossref journal-article

World Scientific Pub Co Pte Lt

International Journal of Modern Physics C (219)

Abstract

We report on implementation and performance of the program IMD, designed for short range molecular dynamics simulations on massively parallel computers. After a short explanation of the cell-based algorithm, its extension to parallel computers as well as two variants of the communication scheme are discussed. We provide performance numbers for simulations of different sizes and compare them with values found in the literature. Finally we describe two applications, namely a very large scale simulation with more than 1.23×109 atoms, to our knowledge the largest published MD simulation up to this day and a simulation of a crack propagating in a two-dimensional quasicrystal.

Bibliography

Stadler, J., Mikulla, R., & Trebin, H.-R. (1997). IMD: A Software Package for Molecular Dynamics Studies on Parallel Computers. International Journal of Modern Physics C, 08(05), 1131â1140.

Authors 3

J. Stadler (first)
R. Mikulla (additional)
H.-R. Trebin (additional)

References 4 Referenced 269

Dates

Type	When
Created	21 years, 10 months ago (Oct. 14, 2003, 6:51 p.m.)
Deposited	6 years ago (Aug. 6, 2019, 3:35 p.m.)
Indexed	1 week, 1 day ago (Aug. 12, 2025, 6:40 p.m.)
Issued	27 years, 10 months ago (Oct. 1, 1997)
Published	27 years, 10 months ago (Oct. 1, 1997)
Published Online	13 years, 9 months ago (Nov. 20, 2011)
Published Print	27 years, 10 months ago (Oct. 1, 1997)

Funders 0

None

BibTeX

@article{Stadler_1997, title={IMD: A Software Package for Molecular Dynamics Studies on Parallel Computers}, volume={08}, ISSN={1793-6586}, url={http://dx.doi.org/10.1142/s0129183197000990}, DOI={10.1142/s0129183197000990}, number={05}, journal={International Journal of Modern Physics C}, publisher={World Scientific Pub Co Pte Lt}, author={Stadler, J. and Mikulla, R. and Trebin, H.-R.}, year={1997}, month=oct, pages={1131–1140} }

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