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Title: Performance Tuning of Fock Matrix and Two-Electron Integral Calculations for NWChem on Leading HPC Platforms

Attaining performance in the evaluation of two-electron repulsion integrals and constructing the Fock matrix is of considerable importance to the computational chemistry community. Due to its numerical complexity improving the performance behavior across a variety of leading supercomputing platforms is an increasing challenge due to the significant diversity in high-performance computing architectures. In this paper, we present our successful tuning methodology for these important numerical methods on the Cray XE6, the Cray XC30, the IBM BG/Q, as well as the Intel Xeon Phi. Our optimization schemes leverage key architectural features including vectorization and simultaneous multithreading, and results in speedups of up to 2.5x compared with the original implementation.
Authors:
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Publication Date:
OSTI Identifier:
1178519
Report Number(s):
PNNL-SA-99759
KP1704020
DOE Contract Number:
AC05-76RL01830
Resource Type:
Conference
Resource Relation:
Conference: 4th International Workshop on High Performance Computing Systems. Performance Modeling, Benchmarking and Simulation (PMBS13), November 18, 2013, Denver, Colorado. Lecture Notes in Computer Science, 8551:261-280
Publisher:
SA Jarvis, SA Wrigth and SD Hammond; Springer , New York, NY, United States(US).
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English