High Performance Technologies, Inc., Reston, Virginia 20190, USA.
J Comput Chem. 2012 Mar 15;33(7):723-31. doi: 10.1002/jcc.22890. Epub 2012 Jan 13.
The general atomic and molecular electronic structure system (GAMESS) is a quantum chemistry package used in the first-principles modeling of complex molecular systems using density functional theory (DFT) as well as a number of other post-Hartree-Fock methods. Both DFT and time-dependent DFT (TDDFT) are of particular interest to the materials modeling community. Millions of CPU hours per year are expended by GAMESS calculations on high-performance computing systems; any substantial reduction in the time-to-solution for these calculations represents a significant saving in CPU hours. As part of this work, three areas for improvement were identified: (1) the exchange-correlation (XC) integration grid, (2) profiling and optimization of the DFT code, and (3) TDDFT parallelization. We summarize the work performed in these task areas and present the resulting performance improvement. These software enhancements are available in 12JAN2009R3 or later versions of GAMESS.
通用原子和分子电子结构系统（GAMESS）是一个量子化学软件包，用于使用密度泛函理论（DFT）以及许多其他 Hartree-Fock 后方法对复杂分子系统进行第一性原理建模。DFT 和含时密度泛函理论（TDDFT）都特别受到材料建模界的关注。GAMESS 计算每年在高性能计算系统上消耗数百万个 CPU 小时；这些计算的解决方案时间的任何实质性减少都代表着 CPU 小时的大量节省。作为这项工作的一部分，确定了三个改进领域：（1）交换相关（XC）积分网格，（2）DFT 代码的分析和优化，以及（3）TDDFT 并行化。我们总结了在这些任务领域中进行的工作，并介绍了由此产生的性能改进。这些软件增强功能可在 GAMESS 的 12JAN2009R3 或更高版本中使用。
