GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations

Journal Article · Wed Feb 01 04:00:00 EST 2017 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2016.07.003· OSTI ID:1565555

Jia, Weile; Wang, Jue; Chi, Xuebin; Wang, Lin-Wang

LS3DF, namely linear scaling three-dimensional fragment method, is an efficient linear scaling ab initio total energy electronic structure calculation code based on a divide-and-conquer strategy. In this paper, we present our GPU implementation of the LS3DF code. Our test results show that the GPU code can calculate systems with about ten thousand atoms fully self-consistently in the order of 10 min using thousands of computing nodes. This makes the electronic structure calculations of 10,000-atom nanosystems routine work. This speed is 4.5–6 times faster than the CPU calculations using the same number of nodes on the Titan machine in the Oak Ridge leadership computing facility (OLCF). Such speedup is achieved by (a) carefully re-designing of the computationally heavy kernels; (b) redesign of the communication pattern for heterogeneous supercomputers.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
• Sponsoring Organization: USDOE Office of Science
• DOE Contract Number: AC02-05CH11231; AC05-00OR22725
• OSTI ID: 1565555
• Journal Information: Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: C Vol. 211; ISSN 0010-4655
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

Computer Science
Physics