Node-Performance Cluster Chemistry

德累斯顿工业大学的化学和食品化学学院目前没有现代化的高性能计算系统。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，提供了一台功能强大的高性能计算机，它以金牛座集群的形式进行了优化，用于大规模计算，并且已经被教师大量使用。目前的高性能计算系统不适用于化学领域的大部分计算，特别是密集的输入/输出操作和并行性差的应用。在与德累斯顿工业研究所的合作下，提出了一项有意义地扩大现行制度的构想。本应用程序的集群主题针对节点级性能和高I/O性能进行了优化，直接连接到现有的HPC集群，其硬件和软件将与ZIH Dresden合作维护。与ZIH Dresden的HPC集群的联合操作允许在管理员和用户级别上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系和食品化学系的工作小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。在理论和计算化学的课程计划（包括计算机实验室）的一个新的教学理念支持量子化学方法在实验工作小组的使用，我们期望整个学院的合格的本科生和研究生利用这个集群。

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.