科研信息化技术与应用
科研信息化技術與應用
과연신식화기술여응용
E-science Technology & Application
2014年
5期
57-64
,共8页
有机分子%结构优化%NWChem%GAMESS-US%性能分析
有機分子%結構優化%NWChem%GAMESS-US%性能分析
유궤분자%결구우화%NWChem%GAMESS-US%성능분석
organic molecules%geometry optimization%NWChem%GAMESS-US%performance analysis
本文围绕13个不同规模的有机小分子体系，考察了NWChem与GAMESS-US软件在DFT/B3LYP理论级别及不同基组下计算的能量和结构变化、优化步数及自洽迭代时间等，探讨了优化算法及处理技巧。同时，本文对NWChem软件并行性能分析的结果表明，对于中到大体系，计算规模为32处理器/核及以上时可以获得更好的计算效率。通过本项研究有助于更好的使用NWChem与GAMESS-US软件。文中提供的软件测试和分析思路同样适用于其他量化软件，同时NWChem并行分析也为量子化学程序提供了软件并行效率改进方面的参考。
本文圍繞13箇不同規模的有機小分子體繫，攷察瞭NWChem與GAMESS-US軟件在DFT/B3LYP理論級彆及不同基組下計算的能量和結構變化、優化步數及自洽迭代時間等，探討瞭優化算法及處理技巧。同時，本文對NWChem軟件併行性能分析的結果錶明，對于中到大體繫，計算規模為32處理器/覈及以上時可以穫得更好的計算效率。通過本項研究有助于更好的使用NWChem與GAMESS-US軟件。文中提供的軟件測試和分析思路同樣適用于其他量化軟件，同時NWChem併行分析也為量子化學程序提供瞭軟件併行效率改進方麵的參攷。
본문위요13개불동규모적유궤소분자체계，고찰료NWChem여GAMESS-US연건재DFT/B3LYP이론급별급불동기조하계산적능량화결구변화、우화보수급자흡질대시간등，탐토료우화산법급처리기교。동시，본문대NWChem연건병행성능분석적결과표명，대우중도대체계，계산규모위32처리기/핵급이상시가이획득경호적계산효솔。통과본항연구유조우경호적사용NWChem여GAMESS-US연건。문중제공적연건측시화분석사로동양괄용우기타양화연건，동시NWChem병행분석야위양자화학정서제공료연건병행효솔개진방면적삼고。
NWChem and GAMESS-US are popular free softwares for quantum chemistry. In this work, using Intel Sandy Bridge processors, we realized geometry optimization of 13 different small organic molecules for NWChem and GAMESS-US. Density Functional Theory (DFT) and B3LYP method with different basis sets, 6-31G, 6-31G**, 6-311++G**, are used for all molecules. We analyzed parallel performance of NWChem,and the results indicated that, for medium to large system of molecules, NWChem can achieve better performance by using 32 CPU/Cores or more. These results are conducive to use NWChem and GAMESS-US better. The skills of software test and analysis presented in this paper are also appropriate for other quantum chemistry software, and it may help programmers to optimize the algorithm and parallel efifciency of quantum chemistry software.
