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

Thom Dunning博士得到了理论基金会的资助。 和计算化学计划组织一个研讨会， 化学中的高性能计算：机遇与挑战 挑战 研讨会将于3月8日至 1993年3月10日，在美国国立卫生研究院校园， 马里兰州贝塞斯达 讲习班将侧重于三个主要问题： 1)并行计算机化学研究现状 特别强调大规模并行计算机; 2） 化学问题的细节，这可能有利于 大规模并行计算机的使用;以及 3)方案拟订和其他方面的障碍， 防止现有代码迁移到 大规模并行计算机的新代码。 %%% 为了让化学家充分利用 由新兴的大规模并行计算机 他们必须克服许多障碍 这主要与粗糙的操作系统有关， 专门的算法开发。 在此期间， 早期的发展阶段， 彼此分享经验，并与计算机 科学家们正在努力克服这些障碍。 的 由这笔赠款支持的研讨会将有助于 将这类信息传播给一个庞大的社区， 计算化学家，并帮助规避几个 化学家在迁移他们的化学物质时可能遇到的困难。 大规模并行计算机的计算代码。

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.