FabSim: Facilitating computational research through automation on large-scale and distributed e-infrastructures
FabSim: Facilitating computational research through automation on large-scale and distributed e-infrastructures
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DOI：
10.1016/j.cpc.2016.05.020
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发表时间：
2016-10-01
影响因子：
6.3
通讯作者：
Coveney, Peter V.
中科院分区：
文献类型：
--
作者：
Groen, Derek;Bhati, Agastya P.;Coveney, Peter V.
我们提出了FabSim，开发的工具包，以简化一系列计算任务的研究人员在不同的学科。FabSim是灵活的，适应性强，并允许用户轻松执行各种任务。它还提供了一种系统化的方法来自动化资源的使用，包括HPC和分布式计算机，并通过记录上下文信息使任务更容易重复。为了证明这一点，我们提出了三个用例，FabSim提高了我们的研究生产力。这些包括模拟脑血管血流，在多个尺度上模拟粘土-聚合物纳米复合材料，以及计算配体-蛋白质结合亲和力。
We present FabSim, a toolkit developed to simplify a range of computational tasks for researchers in diverse disciplines. FabSim is flexible, adaptable, and allows users to perform a wide range of tasks with ease. It also provides a systematic way to automate the use of resources, including HPC and distributed machines, and to make tasks easier to repeat by recording contextual information. To demonstrate this, we present three use cases where FabSim has enhanced our research productivity. These include simulating cerebrovascular bloodflow, modelling clay-polymer nanocomposites across multiple scales, and calculating ligand-protein binding affinities.