Abstract

Based on the analysis of modern tools for the creation of GRID-type information systems incorporated into the UMD repository, which has become a European EGI “standard” (including new version of Globus Toolkit, ARC, dCache, etc.), the application of GRID systems for computational chemistry problems is briefly considered. The GRID system created by the authors is a combination of two Linux CentOS 7 clusters and based on the UMD-4 software. The relevance and efficiency of the application of batch processing systems (we use Torque 4.2.10) in quantum-chemical calculations are increased in the mass calculations of docking complexes (including drug design problems) and, for these purposes, an improved semiempirical method implemented with more efficient approximations in the LSSDOCL software in Fortran-95 has been proposed. New methods of approximation, including the methods for DFT functionals, have been developed for such calculations to perform their software implementation. The convertors of LSSDOCK calculation results into the XML based CML version 3 format, which is more natural for GRID, have been developed. Based on the CML format and the dCache software tools, the universal tree of a virtual GRID file system distributed between heterogeneous nodes for the storage of LSSDOCK calculation results has been implemented.

中文翻译：

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基于欧洲EGI标准的GRID系统，用于通过量子化学的原始加速方法进行大规模计算

摘要

在分析用于创建并入UMD存储库的GRID类型信息系统的现代工具的基础上，该工具已成为欧洲EGI“标准”（包括新版本的Globus Toolkit，ARC，dCache等），简要考虑了用于计算化学问题的GRID系统。作者创建的GRID系统是两个Linux CentOS 7集群的组合，并基于UMD-4软件。在对接复合物的质量计算（包括药物设计问题）中，增加了批处理系统（我们使用Torque 4.2.10）在量子化学计算中的相关性和效率，并为此目的实施了改进的半经验方法已经提出在Fortran-95中的LSSDOCL软件中使用更有效的近似值。新的近似方法 包括用于DFT功能的方法在内的此类计算已经开发出来，以执行其软件实现。已经开发出将LSSDOCK计算结果转换为基于XML的CML版本3格式（对于GRID更自然）的转换器。基于CML格式和dCache软件工具，已实现了在异构节点之间分布的用于存储LSSDOCK计算结果的虚拟GRID文件系统的通用树。