Node-Performance Cluster Chemistry

德累斯顿工业大学化学与食品化学学院目前还没有现代化的高性能计算系统。德累斯顿工业大学信息服务和高性能计算中心（ZIH）是德累斯顿工业大学的一个中心机构，该中心提供了一台功能强大的高性能计算机Taurus集群，该集群针对大规模计算进行了优化，并已被学院广泛使用。目前的HPC系统不适合化学领域进行的大部分计算，特别是对于密集的输入/输出操作和对于不好并行化的应用。与ZIH Dresden合作，开发了一个有意义的扩展现有系统的概念。本应用程序的群集主题针对节点级性能和高I/O性能进行了优化，直接连接到现有HPC群集，其硬件和软件将与ZIH Dresden合作维护。与ZIH Dresden HPC集群的联合运营允许在管理员和用户级别提供广泛的软件组合，文件服务，备份，网络和技术支持。此次收购将确保化学和食品化学学院的工作组在计算和理论化学领域进行约5年的研究，重点是高通量和高可用性。一个新的教学理念与课程计划（包括计算机实验室）在理论和计算化学支持量子化学方法在实验工作组的使用，我们希望合格的本科生和研究生的整个教师利用这个集群。

The Faculty of Chemistry and Food Chemistry at TU Dresden currently does not possess a modern high performance computing system. The Centre for information services and high performance computing (ZIH), a central institution of TU Dresden, offers a powerful high performance computer in form of the Taurus cluster, which is optimized for large-scale computations, and which already is intensively employed by the faculty.The present HPC system is unsuitable for a very large part of the calculations carried out in the field of chemistry, in particular for intensive input/output operations and for poorly parallelizing applications. In cooperation with ZIH Dresden, a conception for a meaningful extension of the present system has been developed. The cluster subject of this application is optimized for node level performance and high I/O performance, is directly connected to the existing HPC cluster and its hard- and software will be maintained in collaboration with ZIH Dresden. The joint operation with the HPC cluster of ZIH Dresden allows a wide software portfolio, file service, backup, network and technicial support at both administrator and user level. The acquisition shall secure the research of the working groups of the Faculty of Chemistry and Food Chemistry in the field of computational and theoretical chemistry for about 5 years, with focus on high throughput and high availability. A new teaching concept with a course program (including computer laboratories) in theoretical and computational chemistry supports the use of quantum chemical methods in the experimental work groups, and we expect qualified undergraduate and graduate students of the entire faculty to utilize this cluster.