MRI: Acquistion of a Computational Cluster for Research and Training at the University of South Florida in Partnership with Eckerd College and the University of Tampa

南佛罗里达大学化学系将从主要研究仪器(MRI)计划获得488个处理器(122个节点)的计算集群。该集群将推进一些不同领域的理论研究，重点是分子模拟、凝聚相电子结构、界面和整体光谱模拟以及输运方法的开发和应用。这些应用包括材料建模、长时间动力学、非线性光谱学、药物设计、从头计算分子动力学技术和传感器响应的多尺度建模。研究级计算机集群允许一组理论和实验科学家和工程师共享高性能计算机网络，以执行模拟、建模和探索材料的性质和结构以及预测结果和性质。该集群将用于本科生和研究生的教学和研究，从而培养出训练有素的学生，掌握模型计算技术。该群组将由化学、化学工程、物理和研究计算领域的学生和研究人员使用，并与当地两所强调本科生研究的本科生机构(坦帕大学和埃克德学院)合作。

The Chemistry Department at the University of South Florida will acquire a 488-processor (122-node) computational cluster with this award from the Major Research Instrumentation (MRI) program. The cluster will advance theoretical research in a number of different areas and focus on molecular simulations, condensed phase electronic structure, interfacial and bulk spectroscopy simulations and transport methods development and applications. The applications include modeling materials, longtime dynamics, nonlinear spectroscopy, drug design, ab-initio molecular dynamics techniques and multi-scale modeling of sensor response.A research grade computer cluster allows a high performance computer network to be shared by a group of theoretical and experimental scientists and engineers to perform simulations, modeling and exploration of properties and structures of material as well as prediction of results and properties. This cluster will be used in teaching and research by undergraduates and graduate students resulting in well trained students in model computational techniques. The cluster will be used by students and researchers in chemistry, chemical engineering, physics and research computing, and in partnership with two local undergraduate institutions that stress undergraduate research (the University of Tampa and Eckerd College).