Alexandros Nikolaos Ziogas, Tal Ben-Nun, Guillermo Indalecio Fernández, Timo Schneider, Mathieu Luisier, Torsten Hoefler:
A Data-Centric Approach to Extreme-Scale Ab initio Dissipative Quantum Transport Simulations
(In Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC'19), presented in Denver, CO, USA, pages 1:1--1:13, Association for Computing Machinery, ISBN: 978-1-4503-6229-0, Nov. 2019) Won ACM Gordon Bell Prize
The computational efficiency of a state of the art ab initio quantum transport (QT) solver, capable of revealing the coupled electrothermal properties of atomically-resolved nano-transistors, has been improved by up to two orders of magnitude through a data centric reorganization of the application. The approach yields coarse- and fine-grained data-movement characteristics that can be used for performance and communication modeling, communication-avoidance, and dataflow transformations. The resulting code has been tuned for two top-6 hybrid supercomputers, reaching a sustained performance of 85.45 Pflop/s on 4,560 nodes of Summit (42.55% of the peak) in double precision, and 90.89 Pflop/s in mixed precision. These computational achievements enable the restructured QT simulator to treat realistic nanoelectronic devices made of more than 10,000 atoms within a 14× shorter duration than the original code needs to handle a system with 1,000 atoms, on the same number of CPUs/GPUs and with the same physical accuracy.
@inproceedings{ziogas2019data, author={Alexandros Nikolaos Ziogas and Tal Ben-Nun and Guillermo Indalecio Fernández and Timo Schneider and Mathieu Luisier and Torsten Hoefler}, title={{A Data-Centric Approach to Extreme-Scale Ab initio Dissipative Quantum Transport Simulations}}, year={2019}, month={Nov.}, pages={1:1--1:13}, booktitle={Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC'19)}, location={Denver, CO, USA}, publisher={Association for Computing Machinery}, isbn={978-1-4503-6229-0}, source={http://www.unixer.de/~htor/publications/}, }
