A high performance scientific cloud computing environment for materials simulations

Preprint English OPEN
Jorissen, Kevin ; Vila, Fernando D. ; Rehr, John J. (2011)
  • Related identifiers: doi: 10.1016/j.cpc.2012.04.010
  • Subject: Physics - Computational Physics | Condensed Matter - Materials Science | Computer Science - Computational Engineering, Finance, and Science

We describe the development of a scientific cloud computing (SCC) platform that offers high performance computation capability. The platform consists of a scientific virtual machine prototype containing a UNIX operating system and several materials science codes, together with essential interface tools (an SCC toolset) that offers functionality comparable to local compute clusters. In particular, our SCC toolset provides automatic creation of virtual clusters for parallel computing, including tools for execution and monitoring performance, as well as efficient I/O utilities that enable seamless connections to and from the cloud. Our SCC platform is optimized for the Amazon Elastic Compute Cloud (EC2). We present benchmarks for prototypical scientific applications and demonstrate performance comparable to local compute clusters. To facilitate code execution and provide user-friendly access, we have also integrated cloud computing capability in a JAVA-based GUI. Our SCC platform may be an alternative to traditional HPC resources for materials science or quantum chemistry applications.
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