Performance of Coupled-Cluster Singles and Doubles on Modern Stream Processing Architectures

被引：20

作者：

Fales, B. Scott ^{[1
,2
,3
]}

Curtis, Ethan R. ^{[1
,2
,3
]}

Johnson, K. Grace ^{[1
,2
,3
]}

Lahana, Dean ^{[1
,2
,3
]}

Seritan, Stefan ^{[1
,2
,3
]}

Wang, Yuanheng ^{[1
,2
,3
]}

Weir, Hayley ^{[1
,2
,3
]}

Martinez, Todd J. ^{[1
,2
,3
]}

Hohenstein, Edward G. ^{[1
,2
,3
]}

机构：

[1] Stanford Univ, Dept Chem, Stanford, CA 94305 USA

[2] Stanford Univ, PULSE Inst, Stanford, CA 94305 USA

[3] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2020年 / 16卷 / 07期

关键词：

BODY PERTURBATION-THEORY; ELECTRON CORRELATION; QUANTUM-CHEMISTRY; PARALLEL IMPLEMENTATION; APPROXIMATE INTEGRALS; NATURAL ORBITALS; EFFICIENT; CCSD; ALGORITHM; ENERGY;

D O I：

10.1021/acs.jctc.0c00336

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We develop a new implementation of coupled-cluster singles and doubles (CCSD) optimized for the most recent graphical processing unit (GPU) hardware. We find that a single node with 8 NVIDIA V100 GPUs is capable of performing CCSD computations on roughly 100 atoms and 1300 basis functions in less than 1 day. Comparisons against massively parallel implementations of CCSD suggest that more than 64 CPU-based nodes (each with 16 cores) are required to match this performance.

引用

页码：4021 / 4028

页数：8

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