RemoteSTREAMM: A Web Application for Running HPC Materials Simulations in the Cloud

Computation plays an important role in materials science, engineering, nanotechnology, pharmaceutical research and many other research fields. Faster time to market, increased return on investment, and enabling new products are common reasons computation is used in product development. However, surveys have shown that moderate sized companies are only slowly adopting materials simulations and taking advantage of the potential increases in innovation and productivity. Improving the adoption of computational chemistry software is addressed by developing a frame- work to help streamline complex simulation workflows involving molecular dynamics and quantum chemistry simulations. This framework is provided in a user-friendly application capable of taking advantage of cloud computing resources, such as Amazon’s Web Services (AWS) or Microsoft’s Azure platform, for the pharmaceutical and materials industries. Phase I developed and tested Docker containers enabling molecular dynamics simulations and density functional theory calculations (NWChem) to be run on AWS clusters. Excellent parallel scaling efficiency was demonstrated for multi-node cloud clusters. During initial Phase II work, excellent progress was made on the Chemistream framework (cross platform installers available) that enables non-expert users to setup an HPC cloud cluster and perform complex materials work- flows that combine different simulation codes. These workflows are illustrated in detailed tutorials on the Chemistream documentation page (txcorp.com/images/docs/chemistream/latest/tutorials). The Phase IIB tasks will be focused on improved marketing, commercialization and Chemistream infrastructure development to improve the user experience. The tasks include improved documentation, Chemistream overview animations, outreach through social media, streamlined billing/pricing models/cloud account setup, better remote cloud testing and more. There will be focused beta- testing with our industry partners who have provided support letters. We are seeking to improve the drug discovery process in the pharmaceutical industry, and the product development cycle in materials processing companies. By making cutting-edge, open- source software from the national labs easier to use, their entire user communities, including those in academia and at the national labs, will benefit as well.