Study on Research for LAMMPS Based on Hybrid Parallel

DOU Yu-sheng; LIU Xiang-jin; BAI Ming-ze; SUN Yan-wei

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Study on Research for LAMMPS Based on Hybrid Parallel

更新时间：2026-09-04

- Study on Research for LAMMPS Based on Hybrid Parallel
- Vol. 31, Issue 10, Pages: 143-146(2014)
- 作者机构：
  
  重庆邮电大学机构计算机科学与技术学院,重庆,400065
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Published：2014
- 稿件说明：
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豆育升, 刘相金, 白明泽, 孙延维. 混合模型下LAMMPS并行探究[J]. 微电子学与计算机, 2014, 31(10): 143-146.

DOU Yu-sheng, LIU Xiang-jin, BAI Ming-ze, et al. Study on Research for LAMMPS Based on Hybrid Parallel[J]. 2014, 31(10): 143-146.
豆育升, 刘相金, 白明泽, 孙延维. 混合模型下LAMMPS并行探究[J]. 微电子学与计算机, 2014, 31(10): 143-146. DOI：

DOU Yu-sheng, LIU Xiang-jin, BAI Ming-ze, et al. Study on Research for LAMMPS Based on Hybrid Parallel[J]. 2014, 31(10): 143-146. DOI：

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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