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

Eisenbach, Markus; Larkin, Jeff; Lutjens, Justin; Rennich, Steven; Rogers, James H

doi:10.1007/978-981-10-0457-5_24

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 04:00:00 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]

ORNL
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 Laboratory (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

Country of Publication:: United States

Language:: English

References (13)

Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram Wang, Fugao; Landau, D. P. Physical Review E, Vol. 64, Issue 5 https://doi.org/10.1103/PhysRevE.64.056101	journal	October 2001
Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic Lithium Kohn, W.; Rostoker, N. Physical Review, Vol. 94, Issue 5 https://doi.org/10.1103/PhysRev.94.1111	journal	June 1954
Order- N Multiple Scattering Approach to Electronic Structure Calculations Wang, Yang; Stocks, G. M.; Shelton, W. A. Physical Review Letters, Vol. 75, Issue 15 https://doi.org/10.1103/PhysRevLett.75.2867	journal	October 1995
Magnetic anisotropy of monoatomic iron chains embedded in copper Eisenbach, Markus; Györffy, Balazs L.; Stocks, G. Malcolm Physical Review B, Vol. 65, Issue 14 https://doi.org/10.1103/PhysRevB.65.144424	journal	March 2002
Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States Wang, Fugao; Landau, D. P. Physical Review Letters, Vol. 86, Issue 10 https://doi.org/10.1103/PhysRevLett.86.2050	journal	March 2001
On the calculation of the energy of a Bloch wave in a metal Korringa, J. Physica, Vol. 13, Issue 6-7 https://doi.org/10.1016/0031-8914(47)90013-X	journal	August 1947
First principles calculation of finite temperature magnetism in Fe and Fe ₃ C Eisenbach, M.; Nicholson, D. M.; Rusanu, A. Journal of Applied Physics, Vol. 109, Issue 7 https://doi.org/10.1063/1.3562218	journal	April 2011
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Onsager cavity fields in itinerant-electron paramagnets Staunton, J. B.; Gyorffy, B. L. Physical Review Letters, Vol. 69, Issue 2 https://doi.org/10.1103/PhysRevLett.69.371	journal	July 1992
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Equation of State Calculations by Fast Computing Machines Metropolis, Nicholas; Rosenbluth, Arianna W.; Rosenbluth, Marshall N. The Journal of Chemical Physics, Vol. 21, Issue 6 https://doi.org/10.1063/1.1699114	journal	June 1953
On calculating the magnetic state of nanostructures Stocks, G.; Eisenbach, M.; Ujfalussy, B. Progress in Materials Science, Vol. 52, Issue 2-3 https://doi.org/10.1016/j.pmatsci.2006.10.015	journal	February 2007
First principles approach to the magneto caloric effect: Application toNi ₂ MnGa Nicholson, D. M.; Odbadrakh, Kh.; Rusanu, A. Journal of Applied Physics, Vol. 109, Issue 7 https://doi.org/10.1063/1.3562199	journal	April 2011

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