Collaborative Research: A Scientific Software Innovation Institute for Computational Chemistry and Materials Modeling (S2I2C2M2)

合作研究：计算化学和材料建模科学软件创新研究所（S2I2C2M2）

• 批准号: 1216644
• 负责人: Anna Krylov
• 金额: $ 13.04万
• 依托单位: University of Southern California
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-09-01 至 2015-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1216644&HistoricalAwards=false
• 关键词: Collaborative; Research; Scientific; Software; Innovation

Computational chemistry is one of the pillars of computational science, and thus its impact reaches well beyond chemistry into biomolecular and polymer physics, materials science, and condensed-matter physics. Over its long history, which stretches back more than half a century to the dawn of computation, computational chemistry has achieved a much-deserved status as a full partner with experiment in scientific discovery, yielding simulations of such high accuracy that its predictions of a variety of molecular properties may be considered "computational experiments," often with greater reliability than laboratory measurements for many chemical properties.The history of computational chemistry endows the field not only with great experience, but also with a legacy of diverse and complex code stacks. Many molecular dynamics and quantum chemistry programs involve hundreds of thousands to even a million lines of hand-written code in a variety of languages, including Fortran-77, Fortran-90, C, and C++. While this complexity has arisen naturally from the intricacy of the problems these programs were designed to solve, it also presents a crucial obstacle to the long-term sustainability and extension of the software on ever-changing high-performance computing hardware.The goal of the S2I2C2M2 will be to overcome these obstacles of both algorithms and culture and change the fundamental nature of computational chemistry software development. In the year-long Conceptualization Phase, S2I2C2M2 will bring together an interdisciplinary team of computational chemists, computer scientists, applied mathematicians, and computer engineers to attack the fundamental problems of software complexity and education. Three working groups will focus on the key areas of portable parallel infrastructure, general-purpose tensor algebra algorithms, and protocols for information exchange and code interoperability. In addition, experts from the S2I2C2M2 team will participate in an inaugural summer school on software development for computational chemistry.

计算化学是计算科学的支柱之一，因此其影响远远超出了化学的生物分子和聚合物物理，材料科学和凝结物理物理学的影响。在其悠久的历史上，可以追溯到半个多世纪以来，到计算的曙光，计算化学反应已达到了与科学发现实验的完整合作伙伴的备受应有的状态，从而产生了如此高准确性的模拟，以至于其对各种分子特性的预测通常可以被视为“计算实验”，但对于许多化学性质而言，它也是更大的计算性能。多种多样且复杂的代码堆栈的遗产。 许多分子动力学和量子化学计划都涉及数十万至一百万行的手写代码，包括fortran-77，fortran-90，c和c ++。 While this complexity has arisen naturally from the intricacy of the problems these programs were designed to solve, it also presents a crucial obstacle to the long-term sustainability and extension of the software on ever-changing high-performance computing hardware.The goal of the S2I2C2M2 will be to overcome these obstacles of both algorithms and culture and change the fundamental nature of computational chemistry software development. 在为期一年的概念化阶段，S2I2C2M2将召集一个计算化学家，计算机科学家，应用数学家和计算机工程师的跨学科团队，以攻击软件复杂性和教育的基本问题。 三个工作组将重点关注便携式并行基础架构的关键领域，通用张量代数算法以及用于信息交换和代码互操作性的协议。 此外，来自S2I2C2M2团队的专家将参加一所有关计算化学软件开发的暑期学校。