Towards heterotic computing with droplets in a fully automated droplet-maker platform

The control and prediction of complex chemical systems is a difficult problem due to the nature of the interactions, transformations and processes occurring. From self-assembly to catalysis and self-organization, complex chemical systems are often heterogeneous mixtures that at the most extreme exhibit system-level functions, such as those that could be observed in a living cell. In this paper, we outline an approach to understand and explore complex chemical systems using an automated droplet maker to control the composition, size and position of the droplets in a predefined chemical environment. By investigating the spatio-temporal dynamics of the droplets, the aim is to understand how to control system-level emergence of complex chemical behaviour and even view the system-level behaviour as a programmable entity capable of information processing. Herein, we explore how our automated droplet-maker platform could be viewed as a prototype chemical heterotic computer with some initial data and example problems that may be viewed as potential chemically embodied computations

Evaluation of the 3-D finite difference implementation of the acoustic diffusion equation model on massively parallel architectures

The diffusion equation model is a popular tool in room acoustics modeling. The 3-D Finite Difference (3D-FD) implementation predicts the energy decay function and the sound pressure level in closed environments. This simulation is computationally expensive, as it depends on the resolution used to model the room. With such high computational requirements, a high-level programming language (e.g., Matlab) cannot deal with real life scenario simulations. Thus, it becomes mandatory to use our computational resources more efficiently. Manycore architectures, such as NVIDIA GPUs or Intel Xeon Phi offer new opportunities to enhance scientific computations, increasing the performance per watt, but shifting to a different programming model. This paper shows the roadmap to use massively parallel architectures in a 3D-FD simulation. We evaluate the latest generation of NVIDIA and Intel architectures. Our experimental results reveal that NVIDIA architectures outperform by a wide margin the Intel Xeon Phi co-processor while dissipating approximately 50 W less (25%) for large-scale input problems.Ingeniería, Industria y Construcció

Recent Advances in Graph Partitioning

We survey recent trends in practical algorithms for balanced graph partitioning together with applications and future research directions

Multilevel convergence analysis of multigrid-reduction-in-time

This paper presents a multilevel convergence framework for multigrid-reduction-in-time (MGRIT) as a generalization of previous two-grid estimates. The framework provides a priori upper bounds on the convergence of MGRIT V- and F-cycles, with different relaxation schemes, by deriving the respective residual and error propagation operators. The residual and error operators are functions of the time stepping operator, analyzed directly and bounded in norm, both numerically and analytically. We present various upper bounds of different computational cost and varying sharpness. These upper bounds are complemented by proposing analytic formulae for the approximate convergence factor of V-cycle algorithms that take the number of fine grid time points, the temporal coarsening factors, and the eigenvalues of the time stepping operator as parameters. The paper concludes with supporting numerical investigations of parabolic (anisotropic diffusion) and hyperbolic (wave equation) model problems. We assess the sharpness of the bounds and the quality of the approximate convergence factors. Observations from these numerical investigations demonstrate the value of the proposed multilevel convergence framework for estimating MGRIT convergence a priori and for the design of a convergent algorithm. We further highlight that observations in the literature are captured by the theory, including that two-level Parareal and multilevel MGRIT with F-relaxation do not yield scalable algorithms and the benefit of a stronger relaxation scheme. An important observation is that with increasing numbers of levels MGRIT convergence deteriorates for the hyperbolic model problem, while constant convergence factors can be achieved for the diffusion equation. The theory also indicates that L-stable Runge-Kutta schemes are more amendable to multilevel parallel-in-time integration with MGRIT than A-stable Runge-Kutta schemes.Comment: 26 pages; 17 pages Supplementary Material

HPC-enabling technologies for high-fidelity combustion simulations

With the increase in computational power in the last decade and the forthcoming Exascale supercomputers, a new horizon in computational modelling and simulation is envisioned in combustion science. Considering the multiscale and multiphysics characteristics of turbulent reacting flows, combustion simulations are considered as one of the most computationally demanding applications running on cutting-edge supercomputers. Exascale computing opens new frontiers for the simulation of combustion systems as more realistic conditions can be achieved with high-fidelity methods. However, an efficient use of these computing architectures requires methodologies that can exploit all levels of parallelism. The efficient utilization of the next generation of supercomputers needs to be considered from a global perspective, that is, involving physical modelling and numerical methods with methodologies based on High-Performance Computing (HPC) and hardware architectures. This review introduces recent developments in numerical methods for large-eddy simulations (LES) and direct-numerical simulations (DNS) to simulate combustion systems, with focus on the computational performance and algorithmic capabilities. Due to the broad scope, a first section is devoted to describe the fundamentals of turbulent combustion, which is followed by a general description of state-of-the-art computational strategies for solving these problems. These applications require advanced HPC approaches to exploit modern supercomputers, which is addressed in the third section. The increasing complexity of new computing architectures, with tightly coupled CPUs and GPUs, as well as high levels of parallelism, requires new parallel models and algorithms exposing the required level of concurrency. Advances in terms of dynamic load balancing, vectorization, GPU acceleration and mesh adaptation have permitted to achieve highly-efficient combustion simulations with data-driven methods in HPC environments. Therefore, dedicated sections covering the use of high-order methods for reacting flows, integration of detailed chemistry and two-phase flows are addressed. Final remarks and directions of future work are given at the end. }The research leading to these results has received funding from the European Union’s Horizon 2020 Programme under the CoEC project, grant agreement No. 952181 and the CoE RAISE project grant agreement no. 951733.Peer ReviewedPostprint (published version

Custom Integrated Circuits

Contains reports on six research projects.U.S. Air Force - Office of Scientific Research (Contract F49620-84-C-0004)Analog Devices, Inc.Defense Advanced Research Projects Agency (Contract N00014-80-C-0622)National Science Foundation (Grant ECS83-10941