Paper Info
Title
Fast, scalable and accurate finite-element based ab initio calculations using mixed precision computing: 46 PFLOPS simulation of a metallic dislocation system
Abstract
Accurate large-scale first principles calculations based on density functional theory (DFT) in metallic systems are prohibitively expensive due to the asymptotic cubic scaling computational complexity with number of electrons. Using algorithmic advances in employing finite-element discretization for DFT (DFT-FE) in conjunction with efficient computational methodologies and mixed precision strategies, we delay the onset of this cubic scaling by significantly reducing the computational prefactor while increasing the arithmetic intensity and lowering the data movement costs. This has enabled fast, accurate and massively parallel DFT calculations on large-scale metallic systems on both many-core and heterogeneous architectures, with time-to-solution being an order of magnitude faster than state-of-the-art plane-wave DFT codes. We demonstrate an unprecedented sustained performance of 46 PFLOPS (27.8% peak FP64 performance) on a dislocation system in Magnesium containing 105,080 electrons using 3,800 GPU nodes of Summit supercomputer, which is the highest performance to-date among DFT codes.
Year
DOI
Venue
2019
10.1145/3295500.3357157
Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis
Keywords
Field
DocType
density functional theory, finite-elements, heterogeneous architectures, light-weight alloys, mixed precision, scalability
Discretization,Supercomputer,Massively parallel,Computer science,Parallel computing,Finite element method,Computational science,Density functional theory,Order of magnitude,Scaling,Computational complexity theory
Conference
ISBN
Citations 
PageRank 
978-1-4503-6229-0
2
0.40
References 
Authors
0
6
Name
Order
Citations
PageRank
Sambit Das141.32
Phani Motamarri291.64
Vikram Gavini320.40
Bruno Turcksin451.47
Ying Wai Li530.78
Brent Leback620.40