Performance Evaluation of Parallel Inference of Large Phylogenetic Trees in Santos Dumont Supercomputer: A Practical Approach

The modern high-throughput techniques of analytical chemistry and molecular biology produce a massive amount of data. Omics sciences cover complex areas as next-generation sequencing for genomics, systems biology studies of biochemical pathways, or novel bioactive compounds discovery and they can be fostered by the use of high-performance computing. Nowadays, the effective use of supercomputers plays an important role in phyloinformatics since most of these applications are considered as memory or compute-bound and have large number of simple and regular computations which exhibit potentially massive parallelism. Phyloinformatics analyses cover phylogenomic and computational evolutionary studies of the life of genomes of organisms. RAxML is a popular phylogenomic software based on maximum likelihood algorithms used for the analyses of phylogenetic trees, which require high computational computing to process large amounts of data. RAxML implements several phylogenetic likelihood function kernel variants (SSE3, AVX, AVX2) and offers coarse-grain/fine-grain parallelism via Hybrid and MPI/PThread versions. The present paper aims at exploring the performance and scalability of RAxML in the Santos Dumont supercomputer. Machine learning analyses were applied to support the choice of features which lead to the efficient allocation of resources in Santos Dumont. Recommending features such as type of clusters, number of cores, input data size, or RAxML historical performance results were used for generating the predictive models used for allocating computational resources. In the experiments, the hybrid version of RAxML improves the speedup significantly while maintaining efficiency over 75%.