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Title: GPU acceleration of the Locally Selfconsistent Multiple Scattering code for first principles calculation of the ground state and statistical physics of materials

Journal Article · · Computer Physics Communications
 [1];  [2];  [2];  [2];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. NVIDIA Corporation, Santa Clara, CA (United States)
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The Locally Self-consistent Multiple Scattering (LSMS) code solves the first principles Density Functional theory Kohn–Sham equation for a wide range of materials with a special focus on metals, alloys and metallic nano-structures. It has traditionally exhibited near perfect scalability on massively parallel high performance computer architectures. In this paper, we present our efforts to exploit GPUs to accelerate the LSMS code to enable first principles calculations of O(100,000) atoms and statistical physics sampling of finite temperature properties. We reimplement the scattering matrix calculation for GPUs with a block matrix inversion algorithm that only uses accelerator memory. Finally, using the Cray XK7 system Titan at the Oak Ridge Leadership Computing Facility we achieve a sustained performance of 14.5PFlop/s and a speedup of 8.6 compared to the CPU only code.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
Contributing Organization:
NVIDIA Corporation, Santa Clara, CA (United States)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1335344
Journal Information:
Computer Physics Communications, Journal Name: Computer Physics Communications Vol. 211; ISSN 0010-4655
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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Cited By (1)

Locally self-consistent embedding approach for disordered electronic systems journal August 2019

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Related Subjects

36 MATERIALS SCIENCE
First-principles
Monte-Carlo
Phase transitions