混合模型下LAMMPS并行探究
Study on Research for LAMMPS Based on Hybrid Parallel
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摘要: 面对分子动力学模拟在串行计算上的速度瓶颈问题,设计一种并行计算模型来加快计算速度,在分子动力学模拟软件LAMMPS下引入MPI+OpenMP并行模型,这个模型可以在LAMMPS下提供两级并行处理,充分利用集群优势,提高模拟计算速度.实验结果表明,在十节点下,采用并行模型加速比至少提高8倍以上.Abstract: Facing the speed bottleneck problem in serial calculations on the molecular dynamics simulation,we design aparallel computing model to accelerate the speed of calculation.the MPI+OpenMP parallel model is drowed into molecular dynamics simulation software LAMMPS.This model can provide the parallel processing in LAMMPS.It is make full use of cluster advantages,and improves the simulation speed.Experimental results show that by ten nodes,Using the parallel model,The speedup is improve at least 8times.
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