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 Selfconsistent Multiple Scattering (LSMS) code solves the first principles Density Functional theory KohnSham equation for a wide range of materials with a special focus on metals, alloys and metallic nanostructures. 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:

 ORNL
 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:
 AC0500OR22725
 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:10.1007/9789811004575_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:10.1007/9789811004575_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:10.1007/9789811004575_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 Selfconsistent Multiple Scattering (LSMS) code solves the first principles Density Functional theory KohnSham equation for a wide range of materials with a special focus on metals, alloys and metallic nanostructures. 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 = {10.1007/9789811004575_24},
journal = {},
issn = {18650929},
number = ,
volume = 590,
place = {United States},
year = {2016},
month = {1}
}
Works referenced in this record:
Inhomogeneous Electron Gas
journal, November 1964
 Hohenberg, P.; Kohn, W.
 Physical Review, Vol. 136, Issue 3B, p. B864B871
SelfConsistent Equations Including Exchange and Correlation Effects
journal, November 1965
 Kohn, W.; Sham, L. J.
 Physical Review, Vol. 140, Issue 4A, p. A1133A1138