Parallel Hybrid Simulations of Block Copolymer Nanocomposites using Coarray Fortran,Macromolecular Theory and Simulations

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Parallel Hybrid Simulations of Block Copolymer Nanocomposites using Coarray Fortran
Macromolecular Theory and Simulations ( IF 1.8 ) Pub Date : 2021-03-31 , DOI: 10.1002/mats.202100007
Javier Diaz ₁ , Marco Pinna ₂ , Andrei V. Zvelindovsky ₂ , Ignacio Pagonabarraga _{1,

3,

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Affiliation

Computer simulations of experimentally comparable system sizes in soft matter often require considerable elapsed times. The use of many cores can reduce the needed time, ideally proportionally to the number of processors. In this paper a parallel computational method using coarray Fortran is implemented and tested for large systems of purely block copolymer melts, as well as block copolymer nanocomposites. A satisfactory strong scaling is shown up to 512 cores while a weak scaling with a drop in performance is achieved up to 4096 cores. The scaling of the parallel cell dynamic simulations scheme displays no drawbacks over MPI and provides an example of the simplicity of the coarray approach. The code has been tested on several architectures and compilers. The hybrid block copolymer/nanoparticle algorithm can achieve previously unavailable system sizes.

中文翻译：

使用 Coarray Fortran 并行混合模拟嵌段共聚物纳米复合材料

软物质中实验可比系统大小的计算机模拟通常需要相当长的时间。使用多个内核可以减少所需的时间，理想情况下与处理器数量成正比。在本文中，对纯嵌段共聚物熔体以及嵌段共聚物纳米复合材料的大型系统实施并测试了使用 coarray Fortran 的并行计算方法。达到 512 个内核时表现出令人满意的强扩展，而性能下降的弱扩展达到 4096 个内核。并行单元动态模拟方案的缩放显示没有 MPI 的缺点，并提供了一个简单的 coarray 方法的例子。该代码已在多种架构和编译器上进行了测试。

更新日期：2021-03-31

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