摘要
在Red Hat Linux 9.0操作系统环境下,通过建立双CPU服务器,并采用MPICH并行技术,实现双CPU的并行计算。采用分子动力学模拟程序Amber 7.0分析双CPU并行系统的计算效率,结果表明:该并行系统能够有效地利用现有计算资源,同时计算效率得到较大幅度地提高。在该系统的基础上,采用分子动力学模拟计算生物大分子核酸与药物小分子复合物,在分子水平上提供了较详细、明确的结构变化情况。
A dual process workstation based on INSPUR NP370G2 has been constructed with MPICH on Red Hat Linux 9.0 operating system, and at the same time, molecular dynamics package of AMBER7.0 has been used to compute the DNA-drug complex. The result shows that computing performance has been obviously improved,the computing speedup with MPI system will be faster than those computing on any single processes system.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第8期1092-1094,共3页
Computers and Applied Chemistry
基金
广东省教育厅自然科学研究项目资助(编号05Z008)
关键词
双CPU
并行计算
分子动力学
dual processes, MPI parallel computation, molecular dynamics
