4.3 Article

EFFECTIVE RESOURCE ALLOCATION IN PARALLEL QUANTUM-CHEMICAL CALCULATIONS

Journal

COMPUTING AND INFORMATICS
Volume 30, Issue 4, Pages 761-771

Publisher

SLOVAK ACAD SCIENCES INST INFORMATICS

Keywords

Computational chemistry; parallelization; optimization; super-linear scaling

Funding

  1. ACK Cyfronet [MEiN/SGI3700/UJ/077/2006]

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Key factors affecting the parallel efficiency of archetypical quantum-chemical calculations are discussed. Effective load balancing schemes are proposed. Introduction of the memory affinity to the balancing process is shown to result in super-linear scaling.

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