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-...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.展开更多
文摘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.
