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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

EVENT TYPE: Papers

TIME: 3:30PM - 4:00PM

SESSION CHAIR: Jack Wells

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

ROOM:388-89-90

ABSTRACT:

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