Data and scripts for: Bayesian Phylogenetic Analysis on multi-core Compute Architectures: Implementation and evaluation of BEAGLE in RevBayes with MPI

Phylogenies are central to many research areas in biology and commonly estimated using likelihood-based methods. Unfortunately, any likelihood-based method, including Bayesian inference, can be restrictively slow for large datasets–with many taxa and/or many sites in the sequence alignment–or complex substitution models. The primary limiting factor when using large datasets and/or complex models in probabilistic phylogenetic analyses is the likelihood calculation, which dominates the total computation time. To address this bottleneck, we incorporated the high-performance phylogenetic library BEAGLE into RevBayes, which enables multi-threading on multi-core CPUs and GPUs, as well as hardware-specific vectorized instructions for faster likelihood calculations. Our new implementation of RevBayes+BEAGLE retains the flexibility and dynamic nature that users expect from vanilla RevBayes. Additionally, we implemented a native parallelization within RevBayes without an external library using the message passing interface (MPI); RevBayes+MPI. We evaluated our new implementation of RevBayes+BEAGLE using multi-threading on CPUs and a powerful NVidia Titan V GPU against our native implementation of RevBayes+MPI. We found good improvements in speedup when multiple cores were used with up to 20-fold speedup when using multiple CPUs and over 90-fold speedup when using multiple GPU cores. The improvement depended on the data type used, DNA or amino acids, and the size of the alignment, but less on the size of the tree. We additionally investigated the cost of rescaling partial likelihoods to avoid numerical underflow and showed that unnecessarily frequent rescaling can increase runtimes 2.5 to 3-fold. Finally, we presented and compared a new approach to store partial likelihoods on branches instead of nodes which can speed up computations but comes at twice the memory requirements.

Availability: The software described in the paper is available at https://github.com/revbayes/revbayes with documentation and tutorials found at https://revbayes.github.io.