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SCHEDULE: NOV 16-21, 2014

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Metascalable Quantum Molecular Dynamics Simulations of Hydrogen-on-Demand

SESSION: Quantum Simulations in Materials and Chemistry


TIME: 3:30PM - 4:00PM


AUTHOR(S):Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Kohei Shimamura, Fuyuki Shimojo, Manaschai Kunaseth, Paul C. Messina, Nichols A. Romero



We enabled an unprecedented scale of quantum molecular dynamics simulations through algorithmic innovations. A new lean divide-and-conquer density functional theory algorithm significantly reduces the prefactor of the O(N) computational cost based on complexity and error analyses. A globally scalable and locally fast solver hybridizes a global real-space multigrid with local plane-wave bases. The resulting weak-scaling parallel efficiency was 0.984 on 786,432 IBM Blue Gene/Q cores for a 50.3 million-atom (39.8 trillion degrees-of-freedom) system. The time-to-solution was 60-times less than the previous state-of-the-art, owing to enhanced strong scaling by hierarchical band-space-domain decomposition and high floating-point performance (50.5% of the peak). Production simulation involving 16,661 atoms for 21,140 time steps (or 129,208 self-consistent-field iterations) revealed a novel nanostructural design for on-demand hydrogen production from water, advancing renewable energy technologies. This metascalable (or "design once, scale on new architectures") algorithm is used for broader applications within a recently proposed divide-conquer-recombine paradigm.

Chair/Author Details:

Jack Wells (Chair) - Oak Ridge National Laboratory

Ken-ichi Nomura - University of Southern California

Rajiv K. Kalia - University of Southern California

Aiichiro Nakano - University of Southern California

Priya Vashishta - University of Southern California

Kohei Shimamura - Kumamoto University

Fuyuki Shimojo - Kumamoto University

Manaschai Kunaseth - National Nanotechnology Center

Paul C. Messina - Argonne National Laboratory

Nichols A. Romero - Argonne National Laboratory

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Paper provided by the ACM Digital Library

Paper also available from IEEE Computer Society