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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

Abstract

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. 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. 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.

Authors:
 [1];  [2];  [2];  [2];  [1]
  1. ORNL
  2. NVIDIA, Santa Clara, CA
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1240574
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Book
Resource Relation:
Journal Volume: 590
Country of Publication:
United States
Language:
English

Citation Formats

Eisenbach, Markus, Larkin, Jeff, Lutjens, Justin, Rennich, Steven, and Rogers, James H. GPU Acceleration of the Locally Selfconsistent Multiple Scattering Code for First Principles Calculation of the Ground State and Statistical Physics of Materials. United States: N. p., 2016. Web. doi:10.1007/978-981-10-0457-5_24.
Eisenbach, Markus, Larkin, Jeff, Lutjens, Justin, Rennich, Steven, & Rogers, James H. GPU Acceleration of the Locally Selfconsistent Multiple Scattering Code for First Principles Calculation of the Ground State and Statistical Physics of Materials. United States. doi:10.1007/978-981-10-0457-5_24.
Eisenbach, Markus, Larkin, Jeff, Lutjens, Justin, Rennich, Steven, and Rogers, James H. Fri . "GPU Acceleration of the Locally Selfconsistent Multiple Scattering Code for First Principles Calculation of the Ground State and Statistical Physics of Materials". United States. doi:10.1007/978-981-10-0457-5_24.
@article{osti_1240574,
title = {GPU Acceleration of the Locally Selfconsistent Multiple Scattering Code for First Principles Calculation of the Ground State and Statistical Physics of Materials},
author = {Eisenbach, Markus and Larkin, Jeff and Lutjens, Justin and Rennich, Steven and Rogers, James H},
abstractNote = {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. 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. 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.},
doi = {10.1007/978-981-10-0457-5_24},
journal = {},
issn = {1865-0929},
number = ,
volume = 590,
place = {United States},
year = {2016},
month = {1}
}

Book:
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Works referenced in this record:

Inhomogeneous Electron Gas
journal, November 1964


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965