期刊
MOLECULAR SIMULATION
卷 44, 期 4, 页码 309-321出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2017.1375492
关键词
Benchmarking; grand canonical Monte Carlo; adsorption; computational performance; sampling
资金
- EPSRC [EP/N007859/1]
- Engineering and Physical Sciences Research Council [EP/N007859/1] Funding Source: researchfish
- EPSRC [EP/N007859/1] Funding Source: UKRI
In this work we set out to evaluate the computational performance of several popular Monte Carlo simulation programs, namely Cassandra, DL Monte, Music, Raspa and Towhee, in modelling gas adsorption in crystalline materials. We focus on the reference case of CO2adsorption in IRMOF-1 at 208 K. To critically assess their performance, we first establish some criteria which allow us to make this assessment on a consistent basis. Specifically, the total computational time required for a program to complete a simulation of an adsorption point, consists of the time required for equilibration plus time required to generate a specific number of uncorrelated samples of the property of interest. Our analysis shows that across different programs there is a wide difference in the statistical value of a singleMC step, however their computational performance is quite comparable. We further explore the use of energy grids and energy bias techniques, as well as the efficiency of the parallel execution of the simulations. The test cases developed are made openly available as a resource for the community, and can be used for validation and as a template for further studies.
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