GPU Acceleration of the Locally Selfconsistent Multiple Scattering Code for First Principles Calculation of the Ground State and Statistical Physics of Materials

Book · Fri Jan 01 00:00:00 EST 2016

DOI:https://doi.org/10.1007/978-981-10-0457-5_24· OSTI ID:1240574

Eisenbach, Markus ^[1]; Larkin, Jeff ^[2]; Lutjens, Justin ^[2]; Rennich, Steven ^[2]; Rogers, James H ^[1]

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1. ORNL
2. NVIDIA, Santa Clara, CA

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.

• 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)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1240574
• Resource Relation: Journal Volume: 590
• Country of Publication: United States
• Language: English