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排序方式: 共有308条查询结果,搜索用时 31 毫秒
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密度矩阵重正化群方法(DMRG)在求解一维强关联格点模型的基态时可以获得较高的精度,在应用于二维或准二维问题时,要达到类似的精度通常需要较大的计算量与存储空间.本文提出一种新的DMRG异构并行策略,可以同时发挥计算机中央处理器(CPU)和图形处理器(GPU)的计算性能.针对最耗时的哈密顿量对角化部分,实现了数据的分布式存储,并且给出了CPU和GPU之间的负载平衡策略.以费米Hubbard模型为例,测试了异构并行程序在不同DMRG保留状态数下的运行表现,并给出了相应的性能基准.应用于4腿梯子时,观测到了高温超导中常见的电荷密度条纹,此时保留状态数达到104,使用的GPU显存小于12 GB. 相似文献
294.
A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations
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Pablo García‐Risueño Joseba Alberdi‐Rodriguez Micael J. T. Oliveira Xavier Andrade Michael Pippig Javier Muguerza Agustin Arruabarrena Angel Rubio 《Journal of computational chemistry》2014,35(6):427-444
We present an analysis of different methods to calculate the classical electrostatic Hartree potential created by charge distributions. Our goal is to provide the reader with an estimation on the performance—in terms of both numerical complexity and accuracy—of popular Poisson solvers, and to give an intuitive idea on the way these solvers operate. Highly parallelizable routines have been implemented in a first‐principle simulation code (Octopus ) to be used in our tests, so that reliable conclusions about the capability of methods to tackle large systems in cluster computing can be obtained from our work. © 2013 Wiley Periodicals, Inc. 相似文献
295.
Midpoint cell method for hybrid (MPI+OpenMP) parallelization of molecular dynamics simulations
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We have developed a new hybrid (MPI+OpenMP) parallelization scheme for molecular dynamics (MD) simulations by combining a cell‐wise version of the midpoint method with pair‐wise Verlet lists. In this scheme, which we call the midpoint cell method, simulation space is divided into subdomains, each of which is assigned to a MPI processor. Each subdomain is further divided into small cells. The interaction between two particles existing in different cells is computed in the subdomain containing the midpoint cell of the two cells where the particles reside. In each MPI processor, cell pairs are distributed over OpenMP threads for shared memory parallelization. The midpoint cell method keeps the advantages of the original midpoint method, while filtering out unnecessary calculations of midpoint checking for all the particle pairs by single midpoint cell determination prior to MD simulations. Distributing cell pairs over OpenMP threads allows for more efficient shared memory parallelization compared with distributing atom indices over threads. Furthermore, cell grouping of particle data makes better memory access, reducing the number of cache misses. The parallel performance of the midpoint cell method on the K computer showed scalability up to 512 and 32,768 cores for systems of 20,000 and 1 million atoms, respectively. One MD time step for long‐range interactions could be calculated within 4.5 ms even for a 1 million atoms system with particle‐mesh Ewald electrostatics. © 2014 Wiley Periodicals, Inc. 相似文献
296.
密度矩阵重正化群方法(DMRG)在求解一维强关联格点模型的基态时可以获得较高的精度,在应用于二维或准二维问题时,要达到类似的精度通常需要较大的计算量与存储空间.本文提出一种新的DMRG异构并行策略,可以同时发挥计算机中央处理器(CPU)和图形处理器(GPU)的计算性能.针对最耗时的哈密顿量对角化部分,实现了数据的分布式存储,并且给出了CPU和GPU之间的负载平衡策略.以费米Hubbard模型为例,测试了异构并行程序在不同DMRG保留状态数下的运行表现,并给出了相应的性能基准.应用于4腿梯子时,观测到了高温超导中常见的电荷密度条纹,此时保留状态数达到104,使用的GPU显存小于12 GB. 相似文献
297.
Feldmann MT Cummings JC Kent DR Muller RP Goddard WA 《Journal of computational chemistry》2008,29(1):8-16
A manager-worker-based parallelization algorithm for Quantum Monte Carlo (QMC-MW) is presented and compared with the pure iterative parallelization algorithm, which is in common use. The new manager-worker algorithm performs automatic load balancing, allowing it to perform near the theoretical maximal speed even on heterogeneous parallel computers. Furthermore, the new algorithm performs as well as the pure iterative algorithm on homogeneous parallel computers. When combined with the dynamic distributable decorrelation algorithm (DDDA) [Feldmann et al., J Comput Chem 28, 2309 (2007)], the new manager-worker algorithm allows QMC calculations to be terminated at a prespecified level of convergence rather than upon a prespecified number of steps (the common practice). This allows a guaranteed level of precision at the least cost. Additionally, we show (by both analytic derivation and experimental verification) that standard QMC implementations are not "perfectly parallel" as is often claimed. 相似文献
298.
Geudtner G Janetzko F Köster AM Vela A Calaminici P 《Journal of computational chemistry》2006,27(4):483-490
The parallelization of the LCGTO-KS-DFT code deMon2k is presented. The parallelization of the three-center electron repulsion integrals, the numerical integration using a direct grid algorithm and the matrix multiplication and diagonalization are described. The efficiency of the parallelization is analyzed by selected benchmark calculations. It is shown that geometry optimizations of systems with more than 8,000 basis functions are feasible on cluster architectures. 相似文献
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300.
As an emerging computing model, edge computing greatly expands the collaboration capabilities of the servers. It makes full use of the available resources around the users to quickly complete the task request coming from the terminal devices. Task offloading is a common solution for improving the efficiency of task execution on edge networks. However, the peculiarities of the edge networks, especially the random access of mobile devices, brings unpredictable challenges to the task offloading in a mobile edge network. In this paper, we propose a trajectory prediction model for moving targets in edge networks without users’ historical paths which represents their habitual movement trajectory. We also put forward a mobility-aware parallelizable task offloading strategy based on a trajectory prediction model and parallel mechanisms of tasks. In our experiments, we compared the hit ratio of the prediction model, network bandwidth and task execution efficiency of the edge networks by using the EUA data set. Experimental results showed that our model is much better than random, non-position prediction parallel, non-parallel strategy-based position prediction. Where the task offloading hit rate is closed to the user’s moving speed, when the speed is less 12.96 m/s, the hit rate can reach more than 80%. Meanwhile, we we also find that the bandwidth occupancy is significantly related to the degree of task parallelism and the number of services running on servers in the network. The parallel strategy can boost network bandwidth utilization by more than eight times when compared to a non-parallel policy as the number of parallel activities grows. 相似文献