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Title: A Hartree-Fock Application Using UPC++ and the New DArray Library

Journal Article · · Proceedings - IEEE International Parallel and Distributed Processing Symposium (IPDPS)
 [1];  [2];  [2];  [2];  [3];  [1];  [2];  [2]
  1. Univ. of Oregon, Eugene, OR (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Intel Corporation, Portland, OR (United States)
+ Show Author Affiliations

The Hartree-Fock (HF) method is the fundamental first step for incorporating quantum mechanics into many-electron simulations of atoms and molecules, and it is an important component of computational chemistry toolkits like NWChem. The GTFock code is an HF implementation that, while it does not have all the features in NWChem, represents crucial algorithmic advances that reduce communication and improve load balance by doing an up-front static partitioning of tasks, followed by work stealing whenever necessary. To enable innovations in algorithms and exploit next generation exascale systems, it is crucial to support quantum chemistry codes using expressive and convenient programming models and runtime systems that are also efficient and scalable. Here, this paper presents an HF implementation similar to GTFock using UPC++, a partitioned global address space model that includes flexible communication, asynchronous remote computation, and a powerful multidimensional array library. UPC++ offers runtime features that are useful for HF such as active messages, a rich calculus for array operations, hardware-supported fetch-and-add, and functions for ensuring asynchronous runtime progress. We present a new distributed array abstraction, DArray, that is convenient for the kinds of random-access array updates and linear algebra operations on block-distributed arrays with irregular data ownership. Finally, we analyze the performance of atomic fetch-and-add operations (relevant for load balancing) and runtime attentiveness, then compare various techniques and optimizations for each. Our optimized implementation of HF using UPC++ and the DArrays library shows up to 20% improvement over GTFock with Global Arrays at scales up to 24,000 cores.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
Grant/Contract Number:
AC02-05CH11231; SC0006723; SC0012381; SC0005360
OSTI ID:
1379522
Journal Information:
Proceedings - IEEE International Parallel and Distributed Processing Symposium (IPDPS), Conference: 2016 IEEE 30th International Parallel and Distributed Processing Symposium, Chicago, IL (United States), 23-27 May 2016; ISSN 1530-2075
Publisher:
IEEECopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

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Related Subjects

97 MATHEMATICS AND COMPUTING
Arrays
Libraries
Electronics packaging
Hafnium
Computational modeling
Programming
attentiveness
Hartree-Fock
self-consistent field (SCF)
quantum chemistry
PGAS
UPC/UPC++
Global Arrays
performance analysis
load balancing
work stealing