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A High Performance Scientific Cloud Computing Environment for Materials Simulations

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Executive Summary

The authors 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, their 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. Their SCC platform is optimized for the Amazon Elastic Compute Cloud (EC2). They present benchmarks for prototypical scientific applications and demonstrate performance comparable to local compute clusters.

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