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Title: Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines

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.
Authors:
 [1] ;  [2] ;  [1] ;  [2] ;  [1] ;  [1] ;  [1] ;  [3] ;  [2] ;  [4]
  1. Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, No. 4 South 4th Street, ZhongGuanCun, Beijing 100190 (China)
  2. (China)
  3. School of Mathematical Sciences, Fudan University, 220 Handan Road, Shanghai 200433 (China)
  4. Material Science Division, Lawrence Berkeley National Laboratory, One Cyclotron Road Mail Stop 50F Berkeley, CA 94720 (United States)
Publication Date:
OSTI Identifier:
22230805
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 251; Other Information: Copyright (c) 2013 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; ATOMS; COMPUTERS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; LIQUIDS; MOLECULAR DYNAMICS METHOD; POTENTIALS; SIMULATION; VELOCITY; WAVE PROPAGATION