Related papers: OpenFPM: A scalable open framework for particle an…
OpenFMO framework, an open-source software (OSS) platform for Fragment Molecular Orbital (FMO) method, is extended to multi-physics simulations (MPS). After reviewing the several FMO implementations on distributed computer environments, the…
Simulation is a foundational tool for the analysis and testing of cyber-physical systems (CPS), underpinning activities such as algorithm development, runtime monitoring, and system verification. As CPS grow in complexity and scale,…
Open source software is becoming crucial in the design and testing of quantum algorithms. Many of the tools are backed by major commercial vendors with the goal to make it easier to develop quantum software: this mirrors how well-funded…
Large-scale HPC simulations of plasma dynamics in fusion devices require efficient parallel I/O to avoid slowing down the simulation and to enable the post-processing of critical information. Such complex simulations lacking parallel I/O…
We present efficient algorithms to build data structures and the lists needed for fast multipole methods. The algorithms are capable of being efficiently implemented on both serial, data parallel GPU and on distributed architectures. With…
Due to its flexible architecture, FPGAs support unique, deep hardware pipeline implementations for accelerating HPC applications. However, these devices are quite new in the HPC space, and thus, have been scarcely explored outside some…
Writing efficient hybrid parallel code is tedious, error-prone, and requires good knowledge of both parallel programming and multithreading such as MPI and OpenMP, resp. Therefore, we present a framework which is based on a job model that…
Accurate and efficient prediction of multi-scale flows remains a formidable challenge. Constructing theoretical models and numerical methods often involves the design and optimization of parameters. While gradient descent methods have been…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
To support growing massive parallelism, functional components and also the capabilities of current processors are changing and continue to do so. Todays computers are built upon multiple processing cores and run applications consisting of a…
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an…
Designing a scientific software stack to meet the needs of the next-generation of mesh-based simulation demands, not only scalable and efficient mesh and data management on a wide range of platforms, but also an abstraction layer that makes…
The Smoothed Particles Hydrodynamics (SPH) is a particle-based, meshfree, Lagrangian method used to simulate multidimensional fluids with arbitrary geometries, most commonly employed in astrophysics, cosmology, and computational…
To harness the potential of advanced computing technologies, efficient (real time) analysis of large amounts of data is as essential as are front-line simulations. In order to optimise this process, experts need to be supported by…
Scaling up hardware systems has become an important tactic for improving performance as Moore's law fades. Unfortunately, simulations of large hardware systems are often a design bottleneck due to slow throughput and long build times. In…
Current high-performance computer systems used for scientific computing typically combine shared memory computational nodes in a distributed memory environment. Extracting high performance from these complex systems requires tailored…
Regional hydrology studies are often supported by high resolution simulations of subsurface flow that require expensive and extensive computations. Efficient usage of the latest high performance parallel computing systems becomes a…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
The increasing number of processing elements and decreas- ing memory to core ratio in modern high-performance platforms makes efficient strong scaling a key requirement for numerical algorithms. In order to achieve efficient scalability on…
The family of Multiscale Hybrid-Mixed (MHM) finite element methods has received considerable attention from the mathematics and engineering community in the last few years. The MHM methods allow solving highly heterogeneous problems on…