Running on powerful computers, large-scale molecular dynamics (MD) simulations are used routinely to simulate systems of millions of atoms providing crucial insights on the atomistic level of a variety of processes of interest in physics, materials science, chemistry and biology. For instance, MD simulations are extensively used to study the dynamics and interactions of proteins, understand the properties of solutions or investigate transport in and on solids. From a technological point of view, molecular dynamics simulations play an important role in many fields such as drug development, the discovery of new materials, oil extraction or energy production. Indeed, enormous amounts of data are produced every day by molecular dynamics simulations running on high performance computers around the world and one of the big challenges related to such simulations is to make sense of the data and obtain mechanistic understanding in terms of low-dimensional models that capture the crucial features of the processes under study. Another central challenge is related to the time scale problem often affecting molecular dynamics simulations. More specifically, despite the exponential increase in computing power witnessed during the last decades and the development of efficient molecular dynamics algorithms, many processes are characterized by typical time scales that are still far beyond the reach of current computational capabilities. Addressing such time scale problems and developing scientific software able to overcome them is one of the central goals of Work Package 1 (WP1-Classical Molecular Dynamics) of the ECAM-Project.
The central goal of this workshop is to review new algorithmic developments that address the computational challenges mentioned above with a particular emphasis on implications for industrial applications. In particular, the workshop aims at identifying software modules that should be developed to make efficient and scalable algorithms available to the academic and industrial community. Another goal of the workshop is to identify specific collaboration projects with industrial partners. A dedicated half-day session will be organized specifically for this purpose. To establish the needs of the community and lay out possible directions for development, we will bring together a diverse group of people including software developers, users of HPC infrastructure and industrial researchers.