Software News and Update Quantum Chemistry in Parallel with PQS
Software News and Update Quantum Chemistry in Parallel with PQS
复制标题
DOI：
10.1002/jcc.21052
复制
发表时间：
2009-01-30
影响因子：
3
通讯作者：
Pulay, Peter
中科院分区：
文献类型：
--
作者：
Baker, Jon;Wolinski, Krzysztof;Pulay, Peter
本文介绍了并行量子解决方案（PQS）从头算程序包的最新版本（版本4.0）的功能和性能。该计划于1998年首次发布，由Pulay及其同事在20世纪70年代末开发的德克萨斯州计划包演变而来。PQS从一开始就被设计为在基于Linux的集群上运行（当时刚刚流行），所有主要功能都是（a）完全并行的;（B）能够进行从头算标准的大分子计算，我们的初始目标是至少100个原子和1000个基本函数，只有适度的内存要求。随着现代硬件和最新算法的发展，可以在小型（4-32节点）Linux集群上的系统上执行全精度、高级计算（DFT、MP2、CI和耦合集群），这些系统具有多达数千个基函数。我们还开发了一个图形用户界面，包括模型生成器、作业输入准备、并行作业提交以及作业后可视化和显示。(C)2008 Wiley Periodicals，Inc. J Comput Chem 30：317-335，2009
This article describes the capabilities and performance of the latest release (version 4.0) of the Parallel Quantum Solutions (PQS) ab initio program package. The program was first released in 1998 and evolved from the TEXAS program package developed by Pulay and coworkers in the late 1970s. PQS was designed from the start to run on Linux-based clusters (which at the time were just becoming popular) With all major functionality being (a) fully parallel; and (b) capable of carrying Out calculations oil large-by ab initio standards-molecules, our initial aim being at least 100 atoms and 1000 basis functions with only modest memory requirements. With modern hardware and recent algorithmic developments, full accuracy, high-level Calculations (DFT, MP2, CI, and Coupled-Cluster) can be performed on systems with up to several thousand basis functions on small (4-32 node) Linux clusters. We have also developed a graphical user interface with a model builder, job input preparation, parallel job submission, and post-job visualization and display. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 30: 317-335, 2009