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School of Chemistry and Chemical Industry of Nanjing University — Computational Chemistry


Project Background

The Theoretical and Computational Chemistry Research Institute of the School of Chemistry and Chemical Industry is one of the four science subjects developed preferentially by the Nanjing University in the last few years. Professor Zhang Zenghui from New York University has been employed as head of the Institute and CAS Academician Jiang Yuansheng as head of the Academic Committee. The rapid development of the Institute raised even higher requirements on high-performance computing. To satisfy the needs for basic scientific research, they have identified numerous methods to deliver the required computing capacity, including paralleling the PCs.

With the implementation of Project 211 and Project 985 in the recent years, the Institute has received more financial resources and began to launch high-performance computing in a real sense. They purchased one 16-processor CC-NUMA-structured supercomputer. According to Associate Professor Liu Chungen, CC-NUMA-structured supercomputer and subsequent cluster computers have their respective advantages. However, CC-NUMA-structured supercomputer can be managed better and features simple parallel computation with a higher degree of reliability


Analysis of Application Features

After detailed understanding of the client’s needs, the high-performance server proposed by Inspur for this project sought to satisfy the following requirements:

1. High-performance: scientific computing has unlimited requirements on server performance. The project shall satisfy the performance requirements of GAUSSIAN, VASP and other applications of computational chemistry.

2. Scalability: when the user raises higher performance requirements, it is only necessary to add the corresponding nodes without the need to reject the whole equipment, hence providing better protection as well as reducing the investment risks of the user.

3. Manageability: after the whole cluster has been established, the system would operate on a large scale and hence it would be impossible to independently manage each single unit of the computer. Therefore, a good management mechanism and software environment is essential.

4. Energy efficiency: the cluster may need to run continuously 24/7 after it has been launched and will thus consume considerable amounts of energy. Energy consumption therefore needs to be minimized while guaranteeing performance;

5. Service system: aftersales services provided by the OEM engineer in the field to settle system troubles within the shortest possible time.

Solution Introduction

This systems solution harnesses Inspur Tiansuo TS10000 to establish the cluster system of the Theoretical and Computational Chemistry Research Institute of the School of Chemistry and Chemical Industry of Nanjing University. This solution includes the technically open IA architecture computing nodes and the Intel Xeon processor. Upon completion, the high-performance computing system can undertake GAUSSIAN, VASP and other application works of computational chemistry.

In this project, the system comprises 124 computing nodes, 1 management node and 1 storage array. Each computing node is furnished with 2 Intel Xeon processors and a total of 248 processors. Upon completion, the high-performance computing system can provide a peak computing capacity of 10.55 trillion , hence offering the user affordable high-computing performance.

The management nodes are liable for the installation, deployment and management of the cluster system and can achieve collective monitoring and management of the whole cluster in order to accord convenience to the applications.

The storage array is liable for the data sharing and storage of the general applications. It provides a highly reliable solution and redundant protection and also offers sufficient room for future system upgrading and expansion. Upon completion, the system will have a 6TB storage capacity. It features a very high performance-price ratio as well as reflects a uniform and professional image.

Customer Benefits

For this project, Inspur emphasized its distinct features and advantages as a local enterprise, as compared to foreign brands, and touched the customer with its quality products and services. After careful assessment and comparison of the solutions offered by all the bidders, the Institute’s experts finally awarded the bid to Inspur due to Inspur’s integrity, performance-price ratio and service excellence. Indeed, as the leading domestic supplier of servers, Inspur is comparable with the major foreign brands.

For the project, Inspur has designed a special junction box for the power cables and network cables. After considering the performance requirements of the switch, Inspur has also provided the accurate parameters of relevant switches. Inspur’s technical engineers have also performed tests together with the user. All these efforts have been well recognized by Associate Professor Liu Chungen of the School of Chemistry and Chemical Industry, who commented that the successful implementation of Inspur TS10000 project eliminated his concerns towards domestic brands. Indeed, he became convinced that domestic servers offered better localized services and performance-price ratio.