期刊
JOURNAL OF COMPUTATIONAL PHYSICS
卷 251, 期 -, 页码 102-115出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2013.05.005
关键词
Molecular dynamics; Electronic structure; First-principles; Density functional theory; Plane wave pseudopotential; GPU
资金
- National Basic Research Program of China [2010CB832702]
- NSF of China [10972215, 60873113, 11071047]
- 863 Program [2010AA012301, 2010AA012402]
- CNIC program [CNIC_ZR_201202]
- Science and Technology Commission of Shanghai Municipality [09ZR1401900]
- Office of Science, Office of Basic Energy Sciences, Materials Science and Engineering Division, of the U.S. Department of Energy (DOE) [DE-AC02-05CH11231]
- Office of Science of the Department of Energy [DE-AC05-00OR22725]
Plane wave pseudopotential (PWP) density functional theory (DFT) calculation is the most widely used method for material simulations, but its absolute speed stagnated due to the inability to use large scale CPU based computers. By a drastic redesign of the algorithm, and moving all the major computation parts into GPU, we have reached a speed of 12 s per molecular dynamics (MD) step for a 512 atom system using 256 GPU cards. This is about 20 times faster than the CPU version of the code regardless of the number of CPU cores used. Our tests and analysis on different GPU platforms and configurations shed lights on the optimal GPU deployments for PWP-DFT calculations. An 1800 step MD simulation is used to study the liquid phase properties of GaInP. (C) 2013 Elsevier Inc. All rights reserved.
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