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.
Keywords
Cite this article
@article{cai-11025,
author = {Grzegorz Mazur and Marcin Makowski and Mateusz Brela},
title = {Effective Resource Allocation in Parallel Quantum-Chemical Calculations},
journal = {Computing and Informatics},
volume = {30},
number = {4},
pages = {761--771},
year = {2011},
issn = {1335-9150},
url = {https://cai.type.sk/content/2011/4/effective-resource-allocation-in-parallel-quantum-chemical-calculations/}
}
TY - JOUR AU - Grzegorz Mazur AU - Marcin Makowski AU - Mateusz Brela TI - Effective Resource Allocation in Parallel Quantum-Chemical Calculations JO - Computing and Informatics VL - 30 IS - 4 SP - 761 EP - 771 PY - 2011 SN - 1335-9150 UR - https://cai.type.sk/content/2011/4/effective-resource-allocation-in-parallel-quantum-chemical-calculations/ KW - Computational chemistry KW - parallelization KW - optimization KW - super-linear scaling ER -
Mazur, G., Makowski, M., & Brela, M. (2011). Effective Resource Allocation in Parallel Quantum-Chemical Calculations. Computing and Informatics, 30(4), 761–771. https://cai.type.sk/content/2011/4/effective-resource-allocation-in-parallel-quantum-chemical-calculations/