Construction of a multi-scale simulation platform for materials based on national supercomputers

Shang jiandong, Zhang lianji, Xu haiyan

National Supercomputing Center in Zhengzhou, Zhengzhou, 450000, China

EXTENDED ABSTRACT: The National Supercomputing Center in Zhengzhou (NSCC-ZZ) is the seventh national supercomputing center approved by the China’s Ministry of Science and Technology in April 2019. It is a major technological innovation platform deployed by the nation in Henan province during the “13th Five-Year Plan” period. The center is equipped with 3,800 domestic high-performance computing nodes, 4 million cores, 100PFlops theoretical peak computing capacity, 100PB storage capacity, TB-level storage throughput, 200Gbps network bandwidth and microsecond-level network delay. The center adopts green energy-saving submerged phase-change liquid cooling technology, which the PUE value is less than 1.04. In November 2020, NSCC-ZZ passed the acceptance check of the Ministry of Science and Technology. The CPU and DCU accelerator card time amounts to 414 million and 9.284 million, respectively. The storage has used 6.7P since operation. It serves more than 2,000 users and the daily active users is more than 200. The total number of submissions containing power engineering, chemical materials, medical research, atmospheric environment, big data, industrial catalysis, quantum computing, precision medicine, social governance and other fields is up to 1.356 million. Focusing on construction of the applied ecology of the NSCC-ZZ, it carries out a series of researches on technologies of “Key Technologies of Yellow River Flow and Sediment Simulation and Intelligent Decision-making on supercomputing” and “antifatigue digital manufacturing of key components”. Most of the materials modelling and simulation packages including first principles, molecular dynamics, monte carlo, phase field and finite element could be well adopted to the center due to its X86 architecture and completely deployed compilers, parallel libraries as well as math libraries. Researches around advanced metal structural materials, biomedical materials, new catalysts, ferroelectrics, ferromagnetic, optoelectronic material devices, new energy and energy storage materials on platform of the NSCC-ZZ have achieved staged results. A multi-scale calculation and simulation platform for materials based on the heterogeneous computing system of the NSCC-ZZ is set up.