Collaborative Research: SI2-CHE: Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces

合作研究：SI2-CHE：先进势能表面化学软件的开发和部署

• 批准号: 1265712
• 负责人: Jay Ponder
• 金额: $ 25.74万
• 依托单位: Washington University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-05-15 至 2017-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1265712&HistoricalAwards=false
• 关键词: Collaborative; Research; SI2; CHE; Development

An international team consisting of Teresa Head-Gordon and Martin Head-Gordon (University of California, Berkeley), Paul Nerenberg (Claremont McKenna College), David Case (Rutgers University), Jay Ponder (Washington University), Mark Tuckerman (New York University) with their UK collaborators: Lorna Smith and Neil Chue Hong (University of Edinburgh), Chris-Kriton Skylaris and Jonathan W. Essex (University of Southampton), Ilian Todorov (Daresbury Laboratory), Mario Antonioletti (EPCC) are are supported through the SI2-CHE program to develop and deploy robust and sustainable software for advanced potential energy surfaces. The greater accuracy introduced by improvements in the new generation of potential energy surfaces opens up several challenges in their manifestation as algorithms and software on current or emergent hardware platforms that in turn limits their wide adoption by the computational chemistry community. The research team is overcoming these obstacles via multiple but integrated directions: (1) to optimally implement advanced potential energy surfaces across multi-core and GPU enabled systems, (2) to develop a hierarchy of advanced polarizable models that alter the tradeoff between accuracy and computational speed,(3) to create new multiple time stepping methods; (4) to write a Quantum Mechanics/Molecular Mechanics (QM/MM ) application programing interface (API) that fully supports mutual polarization, (5) to adopt software best practices to ensure growth of a self-sustaining community and (6) to provide exemplar calculations with the new software in the several emerging application areas.Molecular simulation and quantum chemistry software is an integral part of chemistry and chemical biology, and has been broadly adopted by academic researchers and industry scientists. Next generation scientific breakthroughs that utilize chemical software will be enabled by the deployment of state of the art theoretical models and algorithms that are translated into a sustainable software framework rapidly implemented on emergent high performance computing platforms. Potential energy surfaces describe the interactions between atoms. Advanced and highly accurate potential energy surfaces encounter software-related obstacles that inhibit their application to grand challenge chemistry problems. This UK and US consortium, representing a broad cross section of the computational chemistry software community, is working to directly tackle these obstacles. This US and UK collaboration between universities and High Performance Computing centers works to endure that chemical software investments made in advanced potential energy surface models has a long term payoff in community sustainability and the training of the next generation of scientists. Outreach and training workshops are organized around the emergence of the advanced potential energy software including an introductory molecular simulation software boot camp for undergraduate students.The US based investigators are supported by the CHE and ACI divisions within NSF; the UK based investigators are supported by the EPSRC.

国际团队成员包括 Teresa Head-Gordon 和 Martin Head-Gordon（加州大学伯克利分校）、Paul Nerenberg（克莱蒙特麦肯纳学院）、David Case（罗格斯大学）、Jay Ponder（华盛顿大学）、Mark Tuckerman（纽约大学）及其英国合作者：Lorna Smith 和 Neil Chue Hong（爱丁堡大学）、Chris-Kriton Skylaris 和 Jonathan W. Essex（南安普顿大学）、Ilian Todorov（达斯伯里实验室）、Mario Antonioletti（EPCC）通过 SI2-CHE 计划获得支持，开发和部署用于先进势能表面的强大且可持续的软件。 新一代势能面的改进带来了更高的准确性，这在当前或新兴硬件平台上的算法和软件表现方面带来了一些挑战，这反过来又限制了它们在计算化学界的广泛采用。研究团队正在通过多个综合方向克服这些障碍：(1) 在多核和 GPU 支持的系统上优化实现先进的势能面，(2) 开发先进的极化模型层次结构，改变精度和计算速度之间的权衡，(3) 创建新的多时间步进方法； (4) 编写完全支持相互极化的量子力学/分子力学 (QM/MM) 应用程序编程接口 (API)，(5) 采用软件最佳实践以确保自我维持社区的发展，以及 (6) 在几个新兴应用领域中使用新软件提供示例计算。分子模拟和量子化学软件是化学和化学生物学的组成部分，并已被广泛采用 学术研究人员和行业科学家。利用化学软件的下一代科学突破将通过部署最先进的理论模型和算法来实现，这些理论模型和算法将被转化为在新兴高性能计算平台上快速实施的可持续软件框架。势能面描述了原子之间的相互作用。先进且高精度的势能表面遇到了与软件相关的障碍，阻碍了其应用于重大化学问题的挑战。这个代表计算化学软件社区广泛领域的英国和美国联盟正在努力直接解决这些障碍。 美国和英国大学和高性能计算中心之间的合作致力于确保在先进势能表面模型中进行的化学软件投资能够在社区可持续发展和下一代科学家的培训方面获得长期回报。围绕先进势能软件的出现组织了外展和培训研讨会，包括针对本科生的介绍性分子模拟软件训练营。美国研究人员得到了 NSF CHE 和 ACI 部门的支持；英国调查人员得到 EPSRC 的支持。