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Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations

Lindh, Roland LU ; Krogh, Jesper Wisborg LU ; Schutz, M and Hirao, K (2003) In Theoretical Chemistry Accounts 110(3). p.156-164
Abstract
The full capacity of contemporary parallel computers can, in the context of iterative ab initio procedures like, for example, self-consistent field (SCF) and multiconfigurational SCF, only be utilized if the disk and input/output (I/O) capacity are fully exploited before the implementation turns to an integral direct strategy. In a recent report on parallel semidirect SCF http://www.tc.cornell.edu/er/media/1996/collabrate.html, http://www.fp.mcs.anl.gd/grand-challenges/chem/non-direct/index.html it was demonstrated that super-linear speedups are achievable for algorithms that exploit scalable parallel I/O. In the I/O-intensive SCF iterations of this implementation a static load balancing, however, was employed, dictated by the initial... (More)
The full capacity of contemporary parallel computers can, in the context of iterative ab initio procedures like, for example, self-consistent field (SCF) and multiconfigurational SCF, only be utilized if the disk and input/output (I/O) capacity are fully exploited before the implementation turns to an integral direct strategy. In a recent report on parallel semidirect SCF http://www.tc.cornell.edu/er/media/1996/collabrate.html, http://www.fp.mcs.anl.gd/grand-challenges/chem/non-direct/index.html it was demonstrated that super-linear speedups are achievable for algorithms that exploit scalable parallel I/O. In the I/O-intensive SCF iterations of this implementation a static load balancing, however, was employed, dictated by the initial iteration in which integral evaluation dominates the central processing unit activity and thus determines the load balancing. In the present paper we present the first implementation in which load balancing is achieved throughout the whole SCF procedure, i.e. also in subsequent iterations. The improved scalability of our new algorithm is demonstrated in some test calculations, for example, for 63-node calculation a speedup of 104 was observed in the computation of the two-electron integral contribution to the Fock matrix. (Less)
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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
parallel, integral direct, semidirect, input/output
in
Theoretical Chemistry Accounts
volume
110
issue
3
pages
156 - 164
publisher
Springer
external identifiers
  • wos:000186604300007
  • scopus:0242658782
ISSN
1432-881X
DOI
10.1007/s00214-003-0469-8
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
654d41a9-3b22-4a6f-b717-229f4141d78b (old id 294743)
date added to LUP
2016-04-01 16:24:14
date last changed
2021-02-17 06:06:35
@article{654d41a9-3b22-4a6f-b717-229f4141d78b,
  abstract     = {The full capacity of contemporary parallel computers can, in the context of iterative ab initio procedures like, for example, self-consistent field (SCF) and multiconfigurational SCF, only be utilized if the disk and input/output (I/O) capacity are fully exploited before the implementation turns to an integral direct strategy. In a recent report on parallel semidirect SCF http://www.tc.cornell.edu/er/media/1996/collabrate.html, http://www.fp.mcs.anl.gd/grand-challenges/chem/non-direct/index.html it was demonstrated that super-linear speedups are achievable for algorithms that exploit scalable parallel I/O. In the I/O-intensive SCF iterations of this implementation a static load balancing, however, was employed, dictated by the initial iteration in which integral evaluation dominates the central processing unit activity and thus determines the load balancing. In the present paper we present the first implementation in which load balancing is achieved throughout the whole SCF procedure, i.e. also in subsequent iterations. The improved scalability of our new algorithm is demonstrated in some test calculations, for example, for 63-node calculation a speedup of 104 was observed in the computation of the two-electron integral contribution to the Fock matrix.},
  author       = {Lindh, Roland and Krogh, Jesper Wisborg and Schutz, M and Hirao, K},
  issn         = {1432-881X},
  language     = {eng},
  number       = {3},
  pages        = {156--164},
  publisher    = {Springer},
  series       = {Theoretical Chemistry Accounts},
  title        = {Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations},
  url          = {http://dx.doi.org/10.1007/s00214-003-0469-8},
  doi          = {10.1007/s00214-003-0469-8},
  volume       = {110},
  year         = {2003},
}