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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 Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
Contributing Organization:
NVIDIA Corporation, Santa Clara, CA (United States)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1335344
Alternate ID(s):
OSTI ID: 1396465
Journal Information:
Computer Physics Communications, Vol. 211; ISSN 0010-4655
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 12 works
Citation information provided by
Web of Science

References (12)

Inhomogeneous Electron Gas journal November 1964
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications journal August 2011
Order- N Multiple Scattering Approach to Electronic Structure Calculations journal October 1995
Magnetic anisotropy of monoatomic iron chains embedded in copper journal March 2002
On calculating the magnetic state of nanostructures journal February 2007
Equation of State Calculations by Fast Computing Machines journal June 1953
First principles calculation of finite temperature magnetism in Fe and Fe 3 C journal April 2011
First principles approach to the magneto caloric effect: Application toNi 2 MnGa journal April 2011
Density-functional Monte-Carlo simulation of CuZn order-disorder transition journal January 2016
Onsager cavity fields in itinerant-electron paramagnets journal July 1992
Massively parallel Wang–Landau sampling on multiple GPUs journal August 2012

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36 MATERIALS SCIENCE
First-principles
Monte-Carlo
Phase transitions