Parallel calculations of molecular properties

Dan Jonsson; Kenneth Ruud; Peter R. Taylor

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Parallel calculations of molecular properties

机译：分子性质的并行计算

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We discuss aspects of the parallelization of the Dalton quantum chemistry program, with particular emphasis on the calculation of second- and higher-order properties for large molecules. Our treatment includes real and imaginary perturbations, both frequency-dependent and static. The scaling behaviour of our approach, which is rather coarse-grained, is examined on different parallel platforms, including the Cray-T3E and an IBM SP with the latest multiprocessor nodes. The excellent scaling behaviour on the latter is especially significant given that the first TFLOPS computer available to the US academic community will be built from these nodes and deployed here at San Diego Supercomputer Center before the end of 1999. We then discuss applications for the code to several areas of interest in chemical physics.

机译：我们讨论了道尔顿量子化学程序并行化的各个方面，尤其着重于大分子的第二级和高级特性的计算。我们的处理包括实数和虚数扰动，包括频率和静态扰动。在不同的并行平台（包括Cray-T3E和具有最新的多处理器节点的IBM SP）上检查了我们的方法的扩展性能（相当粗粒度）。鉴于在美国学术界可使用的第一台TFLOPS计算机将由这些节点构建并在1999年底之前部署到圣地亚哥超级计算机中心，在后者上的出色缩放行为尤其重要。化学物理学中几个有趣的领域。

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《Computer physics communications》 |2000年第2期|共22页
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Dan Jonsson; Kenneth Ruud; Peter R. Taylor;
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Parallel calculations of molecular properties

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