NANOPACK:: Parallel codes for semiempirical quantum chemical calculations of large systems in the sp- and spd-basis
NANOPACK:: Parallel codes for semiempirical quantum chemical calculations of large systems in the sp- and spd-basis
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DOI：
10.1002/qua.10193
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发表时间：
2002-06-15
影响因子：
2.2
通讯作者：
Sheka, EF
中科院分区：
文献类型：
--
作者：
Berzigiyarov, PK;Zayets, VA;Sheka, EF
本文描述了传统的NDDO （MNDO, AM1, PM3, CLUSTER-Z1）和改进的NDDO- wf （CLUSTER-Z2）技术的并行实现，分别用于sp-和sp-基的大分子体系的半经验量子化学计算。数据在处理器上的原子对分布构成了并行化的基础。讨论了在超级计算机上设计可扩展并行计算的技术方面（使用ScaLAPACK和MPI库）。分别对具有894、1920和2014原子轨道的模型系统进行了单个算法和整个包的缩放。分析了由Intel PIII处理器集群、alpha -21264处理器构建的机器bc - 1000m和Cray-T3E组成的不同多处理器系统提供的包加速。讨论了计算机特性对封装性能的影响。(C) 2002 Wiley期刊有限公司
A parallel implementation of the conventionally used NDDO (MNDO, AM1, PM3, CLUSTER-Z1) and modified NDDO-WF (CLUSTER-Z2) techniques for semiempirical quantum chemical calculations of large molecular systems in the sp- and spd-basis, respectively, is described. The atom-pair distribution of data over processors forms the basis of the parallelization. The technological aspects of designing scalable parallel calculations on supercomputers (using ScaLAPACK and MPI libraries) are discussed. The scaling of individual algorithms and the entire package was carried out for model systems with 894, 1920, and 2014 atomic orbitals. The package speed-up provided by different multiprocessor systems involving a cluster of Intel PIII processors, Alpha-21264-processor-built machine MBC-1000M, and Cray-T3E is analyzed. The effect of computer characteristics on the package performance is discussed. (C) 2002 Wiley Periodicals, Inc.