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

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• 作者：Weile Jia^a ; ^b ; ^{jiawl@sccas.cn} ; Jue Wang^a ; ^{wangjue@sccas.cn} ; Xuebin Chi^a ; ^chi@sccas.cn ; Lin-Wang Wang^c ; ^{lwwang@lbl.gov}
• 关键词：Electronic structure calculations ; LS3DF ; GPU
• 刊名：Computer Physics Communications
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：211
• 期：Complete
• 页码：8-15
• 全文大小：1217 K
• 卷排序：211

文摘

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.