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首页> 外文期刊>Computer physics communications >SCELib2: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach
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SCELib2: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach

机译：SCELib2：SCELib的新修订版，单中心方法中分子特性的并行计算库

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摘要

In this paper we present the new version of the SCELib program (CPC Catalogue identifier ADMG) a full numerical implementation of the Single Center Expansion (SCE) method. The physics involved is that of producing the SCE description of molecular electronic densities, of molecular electrostatic potentials and of molecular perturbed potentials due to a point negative or positive charge. This new revision of the program has been optimized to run in serial as well as in parallel execution mode, to support a larger set of molecular symmetries and to permit the restart of long-lasting calculations. To measure the performance of this new release, a comparative study has been carried out on the most powerful computing architectures in serial and parallel runs. The results of the calculations reported in this paper refer to real cases medium to large molecular systems and they are reported in full details to benchmark at best the parallel architectures the new SCELib code will run on.
机译：在本文中，我们介绍了SCELib程序的新版本（CPC目录标识符ADMG），它是单中心扩展（SCE）方法的完整数值实现。涉及的物理过程是对分子电子密度，分子静电势和由于点负电荷或正电荷引起的分子扰动势的SCE描述。该程序的新修订版已经过优化，可以在串行和并行执行模式下运行，以支持更大的分子对称性集并允许重新开始长期计算。为了衡量此新版本的性能，已在串行和并行运行中对最强大的计算体系结构进行了比较研究。本文报告的计算结果涉及中型到大型分子系统的实际情况，并详细报道了它们的详细信息，以最好地基准新SCELib代码将在其上运行的并行体系结构。

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