Optimization and parallelization of the isotopic Mass-to-charge ratio and envelope fingerprinting algorithm on SuperVessel Cloud

Jingpeng Wang, Jie Huang, Hao Chen, Mi Li, Z. Tian
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Abstract

To accommodate the new features of modern protein mass spectra with Nobel-prize-winner electrospray ionization, Zhixin Tian, et al. developed isotopic Mass-to-charge ratio and Envelope Fingerprinting (iMEF) algorithm for in situ interpretation and database search of protein tandem mass spectra. The creation of the customized theoretical database of both proteins and their dissociated fragment ions requires efficient computation of isotopic envelopes. This paper presents an optimized parallel algorithm for rapid computation of isotopic envelopes on IBM SuperVessel Cloud Platform based on OpenPOWER, and mainly adopt pre storage strategy with IBM DB2 and parallelization based on OpenMP and MPI to implement an effective application to calculate isotopic envelopes with high performance. With optimization on pre storage, the program saves lots of time from redundant computing. And by parallelization within and among tasks, we compare the output result of performance and conclude that parallelization among tasks has better performance than the program paralleled within tasks. The speedup can achieve 31 with 90 threads on a single Power8 node. On a cluster of three nodes with MPI and OpenMP combined, the speed up can reach 86.4. The experimental results show that parallel algorithm with multiple optimization strategies provide an effective method of high performance to compute isotopic envelopes.
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SuperVessel Cloud上同位素质荷比及包络指纹算法的优化与并行化
为了适应现代蛋白质质谱与诺贝尔奖得主电喷雾电离的新特点,田志新等人开发了同位素质荷比和包络指纹(iMEF)算法,用于蛋白质串联质谱的原位解释和数据库搜索。创建定制的蛋白质及其解离片段离子理论数据库需要对同位素包膜进行有效的计算。本文提出了一种基于OpenPOWER的IBM SuperVessel Cloud平台上快速计算同位素包络线的优化并行算法,主要采用IBM DB2的预存储策略和基于OpenMP和MPI的并行化,实现了一个高效、高性能的同位素包络线计算应用。通过对预存储的优化,该程序节省了大量冗余计算的时间。通过对任务内并行化和任务间并行化的性能输出结果进行比较,得出任务间并行化优于任务内并行化的结论。在单个Power8节点上使用90个线程,加速可以达到31。在MPI和OpenMP相结合的三节点集群上,速度提升可以达到86.4。实验结果表明,多优化策略并行算法为计算同位素包络线提供了一种高效的方法。
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