Workshop on High Performance Computing in Chemistry: Opportunities and Challenges, Bethesda, Maryland

Thom Dunning博士得到了理论和计算化学计划的资助，组织了一个关于化学中的高性能计算：机遇和挑战的研讨会。研讨会将于1993年3月8日至3月10日在马里兰州贝塞斯达的国立卫生研究院校园举行。研讨会将集中讨论三个主要问题：1)并行计算机上化学的当前工作概况，特别强调大规模并行计算机；2)可能从大规模并行计算机的使用中获益的化学问题的细节；3)编程和其他方面的障碍，可能会阻止现有代码迁移到大规模并行计算机，并为其开发新代码。为了让化学家们充分利用新兴的大规模并行计算机体系结构所提供的机会，他们必须克服一些主要与粗糙的操作系统和专门的算法开发有关的障碍。在这个发展的早期阶段，重要的是在这个领域工作的化学家相互分享他们的经验，并与计算机科学家分享他们的经验，以努力克服这些障碍。由该基金支持的研讨会将有助于向计算化学家的大型社区传播这类信息，并有助于规避化学家在将其计算代码迁移到大规模并行计算机时可能遇到的一些困难。

Dr. Thom Dunning is supported by a grant from the Theoretical and Computational Chemistry Program to organize a workshop on High Performance Computing in Chemistry: Opportunities and Challenges. The workshop will be held from March 8 through March 10, 1993 at the National Institutes of Health Campus in Bethesda, MD. The workshop will focus on three primary issues: 1) survey of current work in chemistry on parallel computers with a special emphasis on massively parallel computers; 2) details of chemical problems which are likely to benefit substantially from the use of massively parallel computers; and 3) impediments, both programming and otherwise, which might prevent the migration of existing codes to, and the development of new codes for, massively parallel computers. %%% In order for chemists to make the best use of the opportunities afforded by the emerging massively parallel computer architectures, they will have to overcome a number of obstacles which are primarily associated with crude operating systems and specialized algorithm development. It is important during this early stage of development that chemists working in the area share their experiences with each other and with computer scientists in an effort to surmount these obstacles. The workshop which is supported by this grant will help to disseminate this sort of information to a large community of computational chemists, and help to circumvent several of the difficulties which chemists may have in migrating their computational codes to massively parallel computers.