Effective Resource Allocation in Parallel Quantum-Chemical Calculations

Authors

  • Grzegorz Mazur
  • Marcin Makowski
  • Mateusz Brela

Keywords:

Computational chemistry, parallelization, optimization, super-linear scaling

Abstract

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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Author Biographies

Grzegorz Mazur

Department of Computational Methods in Chemistry
Jagiellonian University
Ingardena 3, 30-060 Krakow, Poland

Marcin Makowski

Department of Theoretical Chemistry
Jagiellonian University
Ingardena 3, 30-060 Krakow, Poland

Mateusz Brela

Faculty of Chemistry
Jagiellonian University
Ingardena 3, 30-060 Krakow, Poland

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Published

2012-01-26

How to Cite

Mazur, G., Makowski, M., & Brela, M. (2012). Effective Resource Allocation in Parallel Quantum-Chemical Calculations. COMPUTING AND INFORMATICS, 30(4), 761–771. Retrieved from https://www.cai.sk/ojs/index.php/cai/article/view/195

Issue

Vol. 30 No. 4 (2011): Computing and Informatics

Section

Articles