ParaCells: A GPU Architecture for Cell-Centered Models in Computational Biology.

Abstract

In computational biology, the hierarchy of biological systems requires the development of flexible and powerful computational tools. Graphics processing unit (GPU) architecture has been a suitable device for parallel computing in simulating multi-cellular systems. However, in modeling complex biological systems, scientists often face two tasks, mathematical formulation and skillful programming. In particular, specific programming skills are needed for GPU programming. Therefore, the development of an easy-to-use computational architecture, which utilizes GPU for parallel computing and provides intuitive interfaces for simple implementation, is needed so that general scientists can perform GPU simulations without knowing much about the GPU architecture. Here, we introduce ParaCells, a cell-centered GPU simulation architecture for NVIDIA compute unified device architecture (CUDA). ParaCells was designed as a versatile architecture that connects the user logic (in C++) with NVIDIA CUDA runtime and is specific to the modeling of multi-cellular systems. An advantage of ParaCells is its object-oriented model declaration, which allows it to be widely applied to many biological systems through the combination of basic biological concepts. We test ParaCells with two applications. Both applications are significantly faster when compared with sequential as well as parallel OpenMP and OpenACC implementations. Moreover, the simulation programs based on ParaCells are cleaner and more readable than other versions.