BACKGROUND: Computational models in systems biology are becoming more important with the advancement of experimental techniques to query the mechanistic details responsible for leading to phenotypes of interest. In particular, Boolean models are well fit to describe the complexity of signaling networks while being simple enough to scale to a very large number of components. With the advance of Boolean model inference techniques, the field is transforming from an artisanal way of building models of moderate size to a more automatized one, leading to very large models. In this context, adapting the simulation software for such increases in complexity is crucial. RESULTS: We present two new developments in the continuous time Boolean simulators: MaBoSS.MPI, a parallel implementation of MaBoSS which can exploit the computational power of very large CPU clusters, and MaBoSS.GPU, which can use GPU accelerators to perform these simulations. CONCLUSION: These implementations enable simulation and exploration of the behavior of very large models, thus becoming a valuable analysis tool for the systems biology community.

Many computational problems consider memory throughput a performance bottleneck, especially in the domain of parallel computing. Software needs to be attuned to hardware features like cache architectures or concurrent memory banks to reach a decent level of performance efficiency. This can be achieved by selecting the right memory layouts for data structures or changing the order of data structure traversal. In this work, we present an abstraction for traversing a set of regular data structures (e.g., multidimensional arrays) that allows the design of traversal-agnostic algorithms. Such algorithms can easily optimize for memory performance and employ semi-automated parallelization or autotuning without altering their internal code. We also add an abstraction for autotuning that allows defining tuning parameters in one place and removes boilerplate code. The proposed solution was implemented as an extension of the Noarr library that simplifies a layout-agnostic design of regular data structures. It is implemented entirely using C++ template meta-programming without any nonstandard dependencies, so it is fully compatible with existing compilers, including CUDA NVCC or Intel DPC++. We evaluate the performance and expressiveness of our approach on the Polybench-C benchmarks.