Construction of a specialized integrated simulation platform for molecule screening based on scientific computing workflow engine

Abstract

Abstract Numerical simulation is an efficient tool for evaluation and prediction of material properties and behavior in many industrial domains such as the development of novel materials and medicines. For numerical studies of complex processes or systems with high fidelity, various data processing tools, modeling and simulation programs are typically involved, desiring an integrated platform that can effectively manage the collaboration of such software resources and the execution of the underlying simulation workflow for efficiency purpose. Such a platform could be practically built with a scientific computing workflow engine that focuses on the automatic scheduling and execution of a batch of interrelated computing tasks. In this work, the main procedures on construction of a specialized integrated simulation platform for material research based on a general purpose scientific computing workflow engine named HSWAP is introduced in detail, and its application to molecule screening process of energetic materials is demonstrated. Due to the flexibility and the extensibility of the platform, the work could be handily extended to the screening of other materials such as protein to find optimized protein structures or high entropy alloys to find the best configuration of component contents, as well as other application scenarios such as geometry optimizations of complex structures.