Recent Development of Molecular Simulation Based on GPU in Material Science

Abstract:

Molecular simulation can provide mechanism insights into how material behaviour related to molecular properties and microscopic details of the arrangement of many molecules. With the development of Graphics Processing Unit (GPU), scientists have realized general purpose molecular simulations on GPU and the Common Unified Device Architecture (CUDA) environment. In this paper, we provided a brief overview of molecular simulation and CUDA, introduced the recent achievements in molecular simulation based on GPU in material science, mainly about Monte Carlo method and Molecular Dynamics. The recent research achievements have shown that GPUs can provide unprecedented computational power for scientific applications. With optimized algorithms and program codes, a single GPU can provide a performance equivalent to that of a distributed computer cluster. So, study of molecular simulations based on GPU will accelerate the development of material science in the future.

• Periodical: Advanced Materials Research (Volumes 79-82)
• Pages: 1309-1312
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.79-82.1309
• Online since: August 2009
• Authors: Kuan Yu, Bo Zhu
• Keywords: CUDA, Graphic Processing Unit (GPU), Molecular Simulation

References

[1] D. C. Rapaport. The art of molecular dynamics simulation[M]. Cambridge University Press, (1995).

[2] Chaofu Wu, Weijian XU: Polymer Vol. 48 (2007), p.5802.

[3] R.D. Allington, D. Attwoodb and I. Hamerton: Composites: Part A Vol. 35 (2004), p.1161.

[4] Marco Rossi, Michele Meo: Composites Science and Technology Vol. 69 (2009), p.1394.

[5] Ricardo Simoes, Antonio M Cunha and Witold Brostow: Computational Materials Science Vol. 36 (2006), p.319.

[6] James S. Smith，Dmitry Bedrov and Grant D. Smith: Composites Science and Technology Vol. 63 63 (2003), p.1599.

[7] Yue Han, James Elliott: Computational Materials Science Vol. 39 (2007), p.315.

[8] S. J. V. Frankland, V. M. Harik and G. M. Odegard: Composites Science and Technology Vol. 63 (2003), p.1655.

[9] Yuanxin Zhou, Mohammed A. Baseer and Hassan Mahfuz: Materials Science and Engineering A Vol. 420 (2006), p.63.

[10] Xianfeng Wang, Martin Y. M. Chiang and Chad R. Snyder: Composites Part A Vol. 35 (2004), p.1277.

[11] Information on http: /www. nvidia. com/object/cuda_home. html.

[12] J.E. Stone, J.C. Phillips and P.L. Freddolino: Journal of Computational Chemistry Vol. 28 (2007), p.2618.

[13] Juekuan Yang, Yujuan Wang and Yunfei Chen: Journal of Computational Physics Vol. 221 (2007), p.799.

[14] J.A. Anderson, C.D. Lorenz and A. Travesset: Journal of Computational Physics Vol. 227 (2008), p.5342.

[15] Weiguo Liu, Bertil Schmidt and Gerrit Voss: Computer Physics Communications Vol. 179 (2008), p.634.

[16] CHEN FeiGuo, GE Wei and LI JingHai: Science in China Series B: Chemistry Vol. 52 (2009), p.372.

[17] Stanimire Tomov, Michael McGuigan and Robert Bennett: Computers & Graphics Vol. 29 (2005), p.71.

[18] Tobias Preis, Peter Virnau and Wolfgang Paul: Journal of Computational Physics (2009), in press.