Pushing back the limit of ab-initio quantum transport simulations on hybrid supercomputers, In: SC '15 Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis

Calderara, Mauro; Brück, Sascha; Pedersen, Andreas; Bani-Hashemian, Mohammad H.; VandeVondele, Joost; Luisier, Mathieu

doi:10.1145/2807591.2807673

Title: Pushing back the limit of ab-initio quantum transport simulations on hybrid supercomputers, In: SC '15 Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis

Conference · Thu Jan 01 00:00:00 EST 2015 · PROCEEDINGS OF SC15: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS

DOI:https://doi.org/10.1145/2807591.2807673· OSTI ID:1567402

Calderara, Mauro ^[1]; Brück, Sascha ^[1]; Pedersen, Andreas ^[1]; Bani-Hashemian, Mohammad H. ^[2]; VandeVondele, Joost ^[2]; Luisier, Mathieu ^[1]

Integrated Systems Laboratory, ETH Zürich, Zürich, Switzerland
Nanoscale Simulations, ETH Zürich, Zürich, Switzerland

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 Schrödinger 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 Schrödinger 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 15 DP-PFlop/s.

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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)

OSTI ID:: 1567402

Journal Information:: PROCEEDINGS OF SC15: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, Conference: International Conference for High Performance Computing, Networking, Storage and Analysis, Austin, Texas, November 15-20, 2015

Country of Publication:: United States

Language:: English

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