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Scalable and efficient numerical simulations continue to gain importance, ascomputation is firmly established as the third pillar of discovery, alongsidetheory and experiment. Meanwhile, the performance of computing hardware growsthrough increasing heterogeneous parallelism, enabling simulations of ever morecomplex models. However, efficiently implementing scalable codes onheterogeneous, distributed hardware systems becomes the bottleneck. Thisbottleneck can be alleviated by intermediate software layers that providehigher-level abstractions closer to the problem domain, hence allowing thecomputational scientist to focus on the simulation. Here, we present OpenFPM,an open and scalable framework that provides an abstraction layer for numericalsimulations using particles and/or meshes. OpenFPM provides transparent andscalable infrastructure for shared-memory and distributed-memoryimplementations of particles-only and hybrid particle-mesh simulations of bothdiscrete and continuous models, as well as non-simulation codes. Thisinfrastructure is complemented with portable implementations of frequently usednumerical routines, as well as interfaces to third-party libraries. We presentthe architecture and design of OpenFPM, detail the underlying abstractions, andbenchmark the framework in applications ranging from Smoothed-ParticleHydrodynamics (SPH) to Molecular Dynamics (MD), Discrete Element Methods (DEM),Vortex Methods, stencil codes, high-dimensional Monte Carlo sampling (CMA-ES),and Reaction-Diffusion solvers, comparing it to the current state of the artand existing software frameworks.

OpenFPM: A scalable open framework for particle and particle-mesh codes on parallel computers