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Title: Toward High Performance Computational Chemistry: II. A Scalable Self-Consistent Field Program

Journal Article · · Journal of Computational Chemistry
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  1. BATTELLE (PACIFIC NW LAB)
  2. Syracuse University
  3. National Energy Research Scientific Computing Center
  4. SILICON GRAPHICS INC.
  5. unknown
  6. Argonne National Lab
  7. Argonne National Laboratory
  8. Argonne Naitonal Laboratory
  9. ANL
+ Show Author Affiliations

We discuss issues in developing scalable parallel algorithms and focus on the distribution, as opposed to the replication, of key data structures. Replication of large data structures limits the maximum calculation size by imposing a low ratio of processors to memory. Only applications which distribute both data and computation across processors are truly scalable. The use of shared data structures that may be independently accessed by each process even in a distributed memory environment greatly simplifies development and provides a significant performance enhancement. We describe tools we have developed to support this programming paradigm. These tools are used to develop a highly efficient and scalable algorithm to perform self-consistent field calculations on molecular systems. A simple and classical strip-mining algorithm suffices to achieve an efficient and scalable Fock matrix construction in which all matrices are fully distributed. By strip mining over atoms, we also exploit all available sparsity and pave the way to adopting more sophisticated methods for summation of the Coulomb and exchange interactions.

Research Organization:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC05-76RL01830
OSTI ID:
1557718
Report Number(s):
PNL-SA-23841
Journal Information:
Journal of Computational Chemistry, Vol. 17, Issue 1
Country of Publication:
United States
Language:
English

References (17)

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Parallel computation of molecular energy gradients on the loosely coupled array of processors (LCAP) journal April 1987
SCF calculations on MIMD type parallel computers journal October 1993
A coarse-grain parallel implementation of the direct SCF method: A COARSE-GRAIN PARALLEL IMPLEMENTATION OF THE DIRECT SCF METHOD journal March 1992
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An efficient implementation of the direct-SCF algorithm on parallel computer architectures journal January 1993
Parallel direct SCF for large-scale calculations journal January 1993
Implementation of a parallel direct SCF algorithm on distributed memory computers journal January 1995
A parallel version of ARGOS: A distributed memory model for shared memory UNIX computers journal January 1991
A parallel implementation of the COLUMBUS multireference configuration interaction program journal February 1993
Distributed data parallel coupled-cluster algorithm: Application to the 2-hydroxypyridine/2-pyridone tautomerism journal December 1993
Elimination of the diagonalization bottleneck in parallel Direct-SCF methods journal January 1993
Efficient Fock matrix diagonalization by a Krylov‐space method journal November 1993

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