RemoteSTREAMM: A Web Application for Running HPC Materials

High performance computing (HPC) is a technology that plays a key role in materials science, climate research, astrophysics, and others. Numerical simulations can provide unique insight to physical phenomena that cannot be easily gleaned by other means. Numerical simulations complement experimental observations, help in validating models, and advance our understanding of the world. However recent surveys have shown how underrepresented are companies that could likely take advantage of soft materials HPC simulations. One reason is that systems of interest to the biosciences and chemical engineering sectors (for instance) require the use of different simulations in order to span large length scales. A second reason is that moving away from local workstations to take advantage of HPC resources can be filled with difficulties particularly for small and medium commercial users. We will develop an easy-to-use application that includes an object-oriented toolkit for linking quantum chemistry (DFT) and classical molecular dynamics (MD) simulations together and making this code suite available to take advantage of HPC cloud computing resources. During Phase I we will create the web-enabled containers necessary to run quantum chemistry and molecular dynamics simulations on HPC cloud computing resources. We will test and tune these containers in order to achieve the best possible performance and scaling of these codes in the cloud. We will integrate these simulation packages with the STREAMM toolkit (for enabling simulations across length scales). Finally, we will investigate the use of the newly developed JupyterLab platform as a framework for integrating all of these components together in a single user-friendly application. Commercial applications and other benefits Simulations of advanced materials for organic photovoltaics, batteries, thermoelectrics, advanced coatings, pharmaceuticals and others will speed development of these novel products and help US industries compete and be more efficient. Better utilization of cloud computing resources will help promote development of better computing infrastructure generally.