SBIR Phase II: Personal Computer Based Intergrated Software and Hardware for Ab Initio Molecular Modeling

这个小企业创新研究（SBIR）第二阶段项目是成功的第一阶段项目的延续。在该项目中，开发了一个基于高端微处理器的软硬件系统，该系统并行工作并运行一个完全并行的最先进的量子化学程序。 QuantumStation以一小部分成本提供超级计算机性能。 在第二阶段， 将建造一个更大的机器，有32个处理器，能够解决大挑战型问题;改进代码的并行和串行性能，并增强程序能力。 个人计算机为基础的软件/硬件系统将感兴趣的化学和制药公司参与药物和材料的设计，以及大学的研究部门和建模组。 它是负担得起的，甚至由个人研究人员和实验室化学家。

This Small Business Innovation Research (SBIR) Phase II project is a continuation of the successful Phase I project. During this program, a software-hardware system was developed based on high end micro-processors working in parallel and running a fully parallel state-of-the-art quantum chemistry program. The QuantumStation offers supercomputer performance at a fraction of the cost. During Phase II, a larger machine will be built, with 32 processors, capable of solving Grand-Challenge type problems; improving the parallel and serial performance of the code and enhancing program capability. The personal computer based software/hardware system will be of interest to chemical and pharmaceutical companies involved in drug and material design, as well as, University research departments and modeling groups. It is affordable even by individual researchers and bench chemists.