Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers
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http://doi.org/10.17632/yjn3m97k7w.1
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资源简介：
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
Abstract
Massively parallel computers now permit the molecular dynamics (MD) simulation of multi-million atom systems on time scales up to the microsecond. However, the subsequent analysis of the resulting simulation trajectories has now become a high performance computing problem in itself. Here, we present software for calculating X-ray and neutron scattering intensities from MD simulation data that scales well on massively parallel supercomputers. The calculation and data staging schemes used maxim...
Title of program: Sassena
Catalogue Id: AELW_v1_0
Nature of problem
Recent developments in supercomputing allow molecular dynamics simulations to generate large trajectories spanning millions of frames and thousands of atoms. The structural and dynamical analysis of these trajectories requires analysis algorithms which use parallel computation and IO schemes to solve the computational task in a practical amount of time. The particular computational and IO requirements very much depend on the particular analysis algorithm. In scattering calculations a very freque ...
Versions of this program held in the CPC repository in Mendeley Data
AELW_v1_0; Sassena; 10.1016/j.cpc.2012.02.010
此程序已从贝尔法斯特女王大学（1969-2018年）所持有的CPC程序库中导入。
摘要
当前，大规模并行计算机允许在微秒尺度上对包含数百万原子的系统进行分子动力学（MD）模拟。然而，对由此产生的模拟轨迹的分析现已演变成一个本身即属于高性能计算的问题。在此，我们呈现了一款能够从MD模拟数据计算X射线和中子散射强度的软件，该软件在大型并行超级计算机上具有良好的可扩展性。所采用的计算和数据调度方案非常高效...
程序名称：Sassena
目录编号：AELW_v1_0
问题性质
超级计算技术的最新发展使得分子动力学模拟能够生成跨越数百万帧和数千个原子的长轨迹。对这些轨迹的结构和动力学分析需要利用并行计算和I/O方案的分析算法，以在合理的时间内解决计算任务。特定的计算和I/O需求在很大程度上取决于特定的分析算法。在散射计算中，非常频繁地需要...
CPC存储库中Mendeley数据中保存的此程序的版本
AELW_v1_0; Sassena; 10.1016/j.cpc.2012.02.010
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doi.org
