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多细胞分子动力学算法是分子动力学模拟中普遍使用的并行算法.因为利用不同作用路径的多细胞分子动力学算法的消息传递次数彼此不同,利用作用路径能够优化消息传递次数.优化消息传递次数是一种设计高效并行算法的方法.因此,本文研究十六个不同的作用路径,推导出十六个表示消息传递次数的数学模型,并在高性能通信和负载平衡方面决定十六个模型中最好的.实验结果表明模型的平均正确率是99.1391%,它的一个时间步骤的并行效率比HS算法平均提高了5.16%,处理器数的增加和截断半径的优化提高其并行效率. 相似文献
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为了提高A*算法在地图寻径中的执行效率,首先深入分析了A*算法在游戏地图中搜索最优路径时影响速度的原因,然后从数据结构方面入手通过引入最小化堆的方法遍历开启列表,引入链表对节点数据结构进行改进等手段给出了A*算法的优化方案并对该方案进行了理论分析,最后通过500个大小不同的游戏地图对改进后的算法进行了测试和评估,实验结果表明改进后的A*算法有效地提高了路径搜索速度,切实可行。 相似文献
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面向方案组合优化设计的混合遗传蚂蚁算法 总被引:1,自引:0,他引:1
提出了方案组合优化数学模型.该模型定义了方案功能载体间的广义距离,以广义距离函数作为方案组合优化的目标函数,以方案的性能要求作为约束条件进行优化并获得方案的最优解.在求解该数学模型的过程中,将遗传算法和蚂蚁算法进行改进并融合形成混合算法.实验结果表明,该混合算法较好地解决了方案设计过程中由多个方案组合难以获得优化解的问题. 相似文献
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刘玉文 《计算机应用与软件》2012,29(5):267-269
在关联规则挖掘中,主要的问题是如何高效地产生频繁项集。对近年来一些基于十字链表的Apriori算法进行研究和分析,发现它们的候选频繁项集生成方法有很大的改进空间。提出一个基于十字链表的改进算法,优化候选频繁项集的生成方法,减少对事务数据库的扫描,大大提高了挖掘效率。 相似文献
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基于分子动力学模拟的改进混合蛙跳算法 总被引:1,自引:0,他引:1
针对基本的混合蛙跳算法(Shuffled frog leaping algorithm,SFLA)后期搜索速度变慢,容易陷入局部最优解的缺点,借鉴分子动力学(Molecular dynamics,MD)模拟的思想,提出一种基于分子动力学模拟的改进的混合蛙跳算法。该算法将种群中的粒子等效成分子,并提出一种新的分子间作用力计算方法来代替两体间经典的Lennard-Jones作用力计算方法,利用Velocity-Verlet算法和高斯变异算子代替基本混合蛙跳算法的更新策略,有效地平衡了种群的多样性和搜索的高效性。高维多峰函数测试的结果表明,基于分子动力学模拟的改进混合蛙跳算法能提高算法后期跳出局部极值的能力,全局寻优能力明显优于基本的混合蛙跳算法。 相似文献
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分子水平上理解蛋白质吸附的机理,是目前蛋白质工程、生物材料和生物医学领域中一个基本问题。本文根据蛋白质分子结构的特点,采用刚体模型,在NVT条件下,对聚十赖氨酸分子在固液界面上的吸附过程进行了分子动力学模拟。在计算过程中,通过对原胞内原子进行适当分组的方法改进,以求进一步提高对势能函数的计算速度。研究结果表明,适当分组的方法可以简化分子动力学模拟的计算过程,加快计算速度,而模拟结果反映了吸附过程中蛋白质分子构象变化过程。 相似文献
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《Computer Physics Communications》1998,108(2-3):200-210
Massively parallel computers are emerging as a valuable tool for supercomputer applications. Their processing speed and memory size makes them ideal for solving large applications. An implementation of a molecular dynamics simulation using a neighbour list type algorithm is presented. By efficient use and understanding of the architecture, an extremely efficient neighbour list algorithm (without the need to store the list) has been developed. The large number of processors has allowed us to model large samples (up to one million atoms), reducing the artefacts which may be caused by having a small sample size. This implementation has provided performance results that surpass those of standard machines. The improvements are by factors of hundreds in terms of speed of calculation, and the sizes of the systems that can be modelled. 相似文献
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Sliding simulation for adhesion problems in micro gear trains based on an atomistic simplified model
The objective of this research work is to provide a systematic method to perform molecular dynamics simulation or evaluation for adhesion of micro/nano gear train during sliding friction in MEMS. In this paper, molecular dynamics simulations of adhesion problems in micro gear train are proposed. The perfect MEMS gear train model is very complicated by considering the computing time. A simplified model to simulate surface sliding between metals by molecular dynamics (MD) is proposed because the surface property is a dominant factor for the performance of gear systems. Based on analysis of sliding friction and the transmitting characteristics of micro gear train, a model is established by utilizing the Morse potential function. The Verlet algorithm is employed to solve atom trajectories. The simulation results show that adhesion tends to occur between two micro gears after certain cycles and such adhesion accounts for the friction force and the temperature increase. The simulation results are in consistence with the experimental results in the literature. The model is meaningful to prolong the lifetime of micro gear train by selecting proper parameters. 相似文献
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Establishing the neighbor list to efficiently calculate the inter-atomic forces consumes the majority of computation time in molecular dynamics (MD) simulation. Several algorithms have been proposed to improve the computation efficiency for short-range interaction in recent years, although an optimized numerical algorithm has not been provided. Based on a rigorous definition of Verlet radius with respect to temperature and list-updating interval in MD simulation, this paper has successfully developed an estimation formula of the computation time for each MD algorithm calculation so as to find an optimized performance for each algorithm. With the formula proposed here, the best algorithm can be chosen based on different total number of atoms, system average density and system average temperature for the MD simulation. It has been shown that the Verlet Cell-linked List (VCL) algorithm is better than other algorithms for a system with a large number of atoms. Furthermore, a generalized VCL algorithm optimized with a list-updating interval and cell-dividing number is analyzed and has been verified to reduce the computation time by 30∼60% in a MD simulation for a two-dimensional lattice system. Due to similarity, the analysis in this study can be extended to other many-particle systems. 相似文献
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Yousuke Ohno Rio Yokota Hiroshi Koyama Gentaro Morimoto Aki Hasegawa Gen Masumoto Noriaki Okimoto Yoshinori Hirano Huda Ibeid Tetsu Narumi Makoto Taiji 《Computer Physics Communications》2014
In this paper, we report all-atom simulations of molecular crowding — a result from the full node simulation on the “K computer”, which is a 10-PFLOPS supercomputer in Japan. The capability of this machine enables us to perform simulation of crowded cellular environments, which are more realistic compared to conventional MD simulations where proteins are simulated in isolation. Living cells are “crowded” because macromolecules comprise ∼30% of their molecular weight. Recently, the effects of crowded cellular environments on protein stability have been revealed through in-cell NMR spectroscopy. To measure the performance of the “K computer”, we performed all-atom classical molecular dynamics simulations of two systems: target proteins in a solvent, and target proteins in an environment of molecular crowders that mimic the conditions of a living cell. Using the full system, we achieved 4.4 PFLOPS during a 520 million-atom simulation with cutoff of 28 Å. Furthermore, we discuss the performance and scaling of fast multipole methods for molecular dynamics simulations on the “K computer”, as well as comparisons with Ewald summation methods. 相似文献
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分子动力学模拟(MD)是分子模拟的一类常用方法,为生物体系的模拟提供了重要途径。由于计算强度大,目前MD可模拟的时空尺度还不能满足真实物理过程的需要。作为CPU的加速设备,近年来,GPU为提高MD计算能力提供了新的可能。GPU编程难点主要在于如何将计算任务分解并映射到GPU端并合理组织线程及存储器,细致地平衡数据传输和指令吞吐量以发挥GPU的最大计算性能。静电效应是长程作用,广泛存在于生物现象的各个方面,对其精确模拟是MD的重要组成部分。Particle-Mesh-Ewald(PME)方法是公认的精确处理静电作用的算法之一。本文介绍在本实验室已建立的GPU加速分子动力学模拟程序GMD的基础上,基于NVIDIACUDA,采用GPU实现PME算法的策略,针对算法中组成静电作用的三个部分即实空间、傅立叶空间和能量修正项,分别采用不同的计算任务组织策略以提升整体性能。使用事实上的标准算例dhfr进行的测试结果表明,实现PME的GMD程序,性能分别是Gromacs4.5.3版单核CPU的3.93倍,8核CPU的1.5倍,基于OpenMM2.0加速的Gromacs4.5.3GPU版本的1.87倍。 相似文献
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针对难以用传统单目标方法开发综合性能好的汽车的问题,建立整车刚柔耦合多体动力学模型,用车身垂向加速度、前后轮荷标准差和横摆角速度超调量等3个参数表征乘坐舒适性、行驶安全性和操纵稳定性等3方面性能,并采用多目标遗传算法进行优化.从优化得到的一组Pareto解集中选取一个最优解,有效提高汽车的若干性能,证明该方法能有效优化整车动力学性能. 相似文献
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多模型小波网络非线性动态系统辨识 总被引:1,自引:0,他引:1
由于许多复杂的工业系统具有非线性特性,难以建立确切的数学模型,因此提出用
多模型小波网络辨识非线性动态系统,并给出了辨识结构和训练算法.仿真实验比较了多模型小波网络与单小波网络在辨识非线性系统时性能上的差异,验证了该方法收敛速度快,抗干扰能力强,具有较高的逼近精度. 相似文献
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为了提高分子动力学模拟在对称多处理(SMP)集群上的计算速度,在分子动力学并行方法中引入MPI+TBB的混合并行编程模型。基于该模型,在分子动力学软件LAMMPS中设计并实现混合并行算法,在节点间采用MPI及空间分解技术实施进程级并行,节点内采用TBB及临界区技术实施线程级并行。在SMP集群中的测试表明,该方法在体系较大以及节点数较多时可以明显减少通信时间,使加速比在纯MPI模型上提高45%。结果表明,MPI+TBB混合并行编程模型可促进分子动力学并行模拟且效率明显提升。 相似文献