Effective Resource Allocation in Parallel Quantum-Chemical Calculations
Keywords:Computational chemistry, parallelization, optimization, super-linear scaling
AbstractKey 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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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