Massive Parallelization of Exact Quantum Dynamics Calculations: Computing (ro)vibrational states for real molecular applications

德克萨斯理工大学的莱昂内尔（比尔）Poirier得到了化学部门理论，模型和计算方法计划的奖励，以开发和测试大规模并行高性能计算代码，使精确的量子动力学（QD）振转光谱计算比目前可能的更大，更具挑战性的分子应用。该奖项由OCI的一个试点计划共同资助，旨在促进网络基础设施（CI）元素的重用。 这种能力是有价值的各种动力学，动力学和统计建模的努力，其中准确的知识振转状态和分配函数的分子物种往往是至关重要的。与以前的量子动力学研究相比，这项研究的一个新特点是使用大规模并行化。许多必要的网络基础设施，即，PI以前开发的并行线性代数代码已经到位。为了评估并行代码的性能、可扩展性和广泛的适用性，正在考虑两种极具挑战性但非常不同的基准分子应用，这两种应用都远远超出了精确QD方法中现有技术的能力。第一个是氖原子团簇的异构化。第二个是在丙二醛分子内氢原子转移，作为质子转移的原型在中间障碍酶催化，和更复杂的生物系统。拟议计算的规模设计为可调，并且将根据PI可用的1000多个核心化学计算集群（CCC）的最大容量而变化。PI和他的研究小组正在投入大量精力，通过开发一个用户友好的“前端”，使他们的计算机代码和精确的量子动力学更容易为“非专家”使用。 他们还在德克萨斯理工大学（TTU）化学和生物化学系为TTU，区域和其他用户举办培训研讨会。并行QD代码正在通过CCC进行更新和传播。 这些软件工具极大地扩展了可以进行量子动力学研究的系统的复杂性，同时使更广泛的化学动力学社区能够自行进行此类计算。

Lionel (Bill) Poirier of Texas Tech University is supported by an award from the Theory, Models and Computational Methods program in the Chemistry division to develop and test massively parallel high performance computing codes that enable exact quantum dynamics (QD) rovibrational spectroscopy calculations for larger and more challenging molecular applications than are currently possible. The award is co-funded by a pilot program in OCI promoting the reuse of Cyberinfrastructure (CI) elements. This capability is valuable for various dynamical, kinetic, and statistical modeling endeavors, for which accurate knowledge of rovibrational states and partition function of the molecular species involved is often vitally important. A novel feature of this research over previous quantum dynamics efforts is use of massive parallelization. Much of the requisite cyberinfrastructure, i.e., parallel linear algebra codes, developed by the PI previously, is already in place. To assess the performance, scalability, and broad applicability of the parallel codes, two extremely challenging, but very different, benchmark molecular applications are being considered, both well beyond the capabilities of the current state of the art in exact QD methods. The first is isomerization in neon clusters. The second is intramolecular hydrogen atom transfer in malonaldehyde, as a prototype for proton transfer in intermediate-barrier enzyme catalysis, and more complex biological systems. The scale of the proposed calculations is designed to be adjustable, and will be varied up to the maximum capacity of the 1000-plus-core Chemistry Computation Cluster (CCC) available to the PI. The PI and his research group are devoting much effort to make their computer codes, and exact quantum dynamics in general, easier for "non experts" to use, by developing a user-friendly "front end". They are also hosting training workshop at the Texas Tech (TTU) Department of Chemistry and Biochemistry, for TTU, regional and other users. The parallelQD codes are being updated and disseminated through the CCC. These software tools greatly extend the complexity of systems that can be studied quantum dynamically, while simultaneously cyber-enabling a broader cross section of the chemical dynamics community to perform such calculations on their own.