Effective Resource Allocation in Parallel Quantum-Chemical Calculations
keywords: Computational chemistry, parallelization, optimization, super-linear scaling
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.
reference: Vol. 30, 2011, No. 4, pp. 761–771
