Cyrus cloud summary The Rosetta software, from the RosettaCommons, is the premier software platform for advanced computational protein engineering. It is a very complex stack that requires years to learn, is highly opaque, difficult to document, and constantly in flux as individuals move. A complex multi-server software stack such as Rosetta can be custom-built on premises, as demonstrated by the Baker lab at the University of Washington Institute for Protein Design, but this can take many person-years to construct, is fragile to change, and difficult to learn. We have implemented the Rosetta stack on a computing cloud. Such system can be built on the cloud once and used by many tenants, resulting in higher quality software with far higher performance in a secure multi-tenant model. We will compare this with a hand-built system on an on-premises server system. Benefits Queue limitations are removed by using the cloud to effectively provision unlimited compute with spot creation of instances. R&D organizations can remove large CapEx, avoid over- or under-provisioning, maximize scientific output while minimizing economic waste. Shell scripting, condor scripting, etc. is no longer needed for structural biologists and biochemists who want to do protein design or modeling but do not have advanced computational skills. Even in the Baker lab, this is a major hurdle for newcomers with Biochemistry backgrounds. Lessons Learned A cloud-based, multi-software computing system is non-trivial to implement (traditional fixed-size cluster resources do not work in a public cloud context) but brings many rewards. Scientific computing is diverse, requires high performance and does not trivially extend to cloud. It requires cloud-based systems architected specifically for scientific computing, using modern web technologies and frameworks, such as high performance web frontends and backend job provisioning.

Cyrus's journey to the cloud: How we got there and what we've learned

253rd National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.