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Computing, Networking, Storage and Analysis
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SCHEDULE: NOV 15-20, 2015

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Pushing Back the Limit of Ab-initio Quantum Transport Simulations on Hybrid Supercomputers

SESSION: ACM Gordon Bell Finalist I

EVENT TYPE: Awards Presentations, ACM Gordon Bell Finalists

EVENT TAG(S): Performance, HPC Beginner Friendly, Applications

TIME: 11:30AM - 12:00PM

SESSION CHAIR(S): Taisuke Boku

AUTHOR(S):Mauro Calderara, Sascha Brueck, Andreas Pedersen, Mohammad Hossein Bani-Hashemian, Joost VandeVondele, Mathieu Luisier

ROOM:17AB

ABSTRACT:

The capabilities of CP2K, a density-functional theory package and OMEN, a nano-device simulator, are combined to study transport phenomena from first-principles in unprecedentedly large nanostructures. Based on the Hamiltonian and overlap matrices generated by CP2K for a given system, OMEN solves the Schr"odinger
equation with open boundary conditions (OBCs) for all possible electron momenta and energies. To accelerate this core operation a robust algorithm called SplitSolve has been developed. It allows to simultaneously treat the OBCs on CPUs and the Schr"odinger equation on GPUs, taking advantage of hybrid nodes. Our key achievements on the Cray-XK7 Titan are (i) a reduction in time-to-solution by more than one order of magnitude as compared to standard methods, enabling the simulation of structures with more than 50000 atoms, (ii) a parallel efficiency of 97% when scaling from 756 up to 18564 nodes, and (iii) a sustained performance of 14.1 DP-PFlop/s.

Chair/Author Details:

Taisuke Boku (Chair) - University of Tsukuba|

Mauro Calderara - ETH Zurich

Sascha Brueck - ETH Zurich

Andreas Pedersen - ETH Zurich

Mohammad Hossein Bani-Hashemian - ETH Zurich

Joost VandeVondele - ETH Zurich

Mathieu Luisier - ETH Zurich

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Paper provided by the ACM Digital Library

Paper also available from IEEE Computer Society