Search

The MolSSI Driver Interface (MDI) Project is an effort to simplify and standardize the process of enabling tight interoperability between independently developed code bases and is supported by numerous software packages across the domain of chemical physics. It enables a wide variety of use cases, including quantum mechanics/molecular mechanics, advanced sampling, path integral molecular dynamics, machine learning, ab initio molecular dynamics, etc. We describe two major developments within the MDI Project that provide novel solutions to key interoperability challenges. The first of these is the development of the MDI Plugin System, which allows MDI-supporting libraries to be used as highly modular plugins, with MDI enforcing a standardized application programming interface across plugins. Codes can use these plugins without linking against them during their build process, and end-users can select which plugin(s) they wish to use at runtime. The MDI Plugin System features a sophisticated callback system that allows codes to interact with plugins on a highly granular level and represents a significant advancement toward increased modularity among scientific codes. The second major development is MDI Mechanic, an ecosystem management tool that utilizes Docker containerization to simplify the process of developing, validating, maintaining, and deploying MDI-supporting codes. Additionally, MDI Mechanic provides a framework for launching MDI simulations in which each interoperating code is executed within a separate computational environment. This eliminates the need to compile multiple production codes within a single computational environment, reducing opportunities for dependency conflicts and lowering the barrier to entry for users of MDI-enabled codes. [ABSTRACT FROM AUTHOR]

The gold-standard definition of the Direct Simulation Monte Carlo (DSMC) method is given in the 1994 book by Bird [Molecular Gas Dynamics and the Direct Simulation of Gas Flows (Clarendon Press, Oxford, UK, 1994)], which refined his pioneering earlier papers in which he first formulated the method. In the intervening 25 years, DSMC has become the method of choice for modeling rarefied gas dynamics in a variety of scenarios. The chief barrier to applying DSMC to more dense or even continuum flows is its computational expense compared to continuum computational fluid dynamics methods. The dramatic (nearly billion-fold) increase in speed of the largest supercomputers over the last 30 years has thus been a key enabling factor in using DSMC to model a richer variety of flows, due to the method's inherent parallelism. We have developed the open-source SPARTA DSMC code with the goal of running DSMC efficiently on the largest machines, both current and future. It is largely an implementation of Bird's 1994 formulation. Here, we describe algorithms used in SPARTA to enable DSMC to operate in parallel at the scale of many billions of particles or grid cells, or with billions of surface elements. We give a few examples of the kinds of fundamental physics questions and engineering applications that DSMC can address at these scales. [ABSTRACT FROM AUTHOR]

The Richtmyer-Meshkov instability (RMI) is investigated using the Direct Simulation Monte Carlo (DSMC) method of molecular gas dynamics. Due to the inherent statistical noise and the significant computational requirements, DSMC is hardly ever applied to hydrodynamic flows. Here, DSMC RMI simulations are performed to quantify the shock-driven growth of a single-mode perturbation on the interface between two atmospheric-pressure monatomic gases prior to re-shocking as a function of the Atwood and Mach numbers. The DSMC results qualitatively reproduce all features of the RMI and are in reasonable quantitative agreement with existing theoretical and empirical models. Consistent with previous work in this field, the DSMC simulations indicate that RMI growth follows a universal behavior. [ABSTRACT FROM AUTHOR]