LARGE-SCALE COMPUTATIONAL SCIENTIFIC AND LARGE-SCALE COMPUTATIONAL SCIENTIFIC AND PRODUCTION WORKFLOWS

摘要

Computational science and engineering (CSE) is becoming an important tool for scientific research and development and for engineering design. It is being used to make new scientific discoveries and predictions, to design experiments and analyze the results, to predict operational conditions, and to develop, analyze and assess engineering designs. Each application generally requires a different type of application program, but there are important common elements. As computer power continues to grow exponentially, the potential for CSE to address many of the most crucial problems of society increases as well. The peak power of the next generation of computers will be in the range of 1015 floating point operations per second achieved with hundreds of thousands of processors. It is becoming possible to run applications that include accurate treatments of all of the scientific effects that are known to be important for a given application. However, as the complexity of computers and application programs increases, the CSE community is finding it difficult to develop the highly complex applications that can exploit the advances in computing power. We are facing the possibility that we will have the computers but we may not be able to quickly and more easily develop large-scale applications that can exploit the power of those computers. To study this issue, we have conducted case studies of many large scale CSE projects and identified the key steps involved in developing and using CSE tools'. This information is helping the computational science and engineering community understand the processes involved in developing and using large-scale CSE projects, and identify the associated bottlenecks and challenges. This will facilitate efforts to develop and implement productivity improvements in computer architectures and in the software support infrastructure. This information can also used as a blueprint for new projects.