MRI: Acquisition of a Computing Cluster for High-End Applications in Science and Engineering (CHASE)

该项目来自爱普科州的一家机构，旨在为高端应用寻找高性能计算集群，旨在支持大规模、数据密集型应用和几个科学学科(包括计算化学、材料科学、DNA分析、多尺度建模和网络)的中间件开发研究。研究活动包括：开发中间件工具(数组文件)，用于管理、定位和索引大规模核心外计算化学应用程序的数据。计算化学的发展：并行分布式存储系统和用于大密度泛函计算的傅里叶变换库仑(FTC)方法的高效并行版本。使用密度泛函理论(DFT)计算方法(FE、压电氧化物和半导体纳米材料的纳米结构)研究材料科学。用于生物技术和纳米技术应用的DNA序列设计(以加速搜索大量非交叉杂交的DNA序列)。多尺度模拟：计算纳米器件的电子和光学特性以及合金和金属中的裂纹扩展。其他：火山和构造变形的有限建模、下一代网络、地理空间数据库和数据挖掘。广泛影响：极大地增加了协作和培训的机会，该集群将成为EPSCoR州多个学科的研究人员和他们的学生的宝贵资产。DNA序列文库将向公众开放。此外，基础设施为与计算科学相关的课程开发领域提供了动力。

This project, from an institution in an EPCoR state, seeking a high performance computing cluster for high-end applications, aims at supporting research in middleware development for large scale, data intensive applications, and several scientific disciplines including computation chemistry, material science, DNA analysis, multi-scale modeling, and networks. Research activities include: Development of middleware tools (Array Files) for managing, locating, and indexing data for large-scale out-of-core computational chemistry applications. Developments in Computational Chemistry: a parallel distributed memory system and an efficient parallel version of the Fourier Transform Coulomb (FTC) method for large-density functional calculations. Studies in material science using a density-functional theory (DFT) computational approach (nanostructures of FE and piezoelectric oxides and semiconductor nanomaterials). DNA Sequence design for biotechnology and nanotechnology applications (to accelerate search for large sets of non-crosshybridizing DNA sequences). Multi-scale modeling: computation of electronic and optical properties of nanodevices and crack propagation in alloys and metals. Others: Finite modeling of volcano and tectonic deformation, next generation networking, geospatial DB, and data mining.Broader Impact: Greatly increasing the opportunity for collaboration and training, the cluster would serve as a valuable asset for researchers and their students across several disciplines in an EPSCoR state. The DNA sequence library will be made publicly available. Moreover, the infrastructure provides momentum to areas in curriculum development associated with computational science.