Related papers: HTMPC: A heavily templated C++ library for large s…
In this paper we introduce MATMPC, an open source software built in MATLAB for nonlinear model predictive control (NMPC). It is designed to facilitate modelling, controller design and simulation for a wide class of NMPC applications. MATMPC…
Large-scale plasma simulations are critical for designing and developing next-generation fusion energy devices and modeling industrial plasmas. BIT1 is a massively parallel Particle-in-Cell code designed for specifically studying plasma…
Furthering our understanding of many of today's interesting problems in plasma physics---including plasma based acceleration and magnetic reconnection with pair production due to quantum electrodynamic effects---requires large-scale kinetic…
Magpy is a C++ accelerated Python package for modelling and simulating the magnetic dynamics of nano-sized particles. Nanoparticles are modelled as a system of three-dimensional macrospins and simulated with a set of coupled stochastic…
Particle-in-Cell (PIC) simulations spend most of their execution time on particle--grid interactions, where fine-grained atomic updates become a major bottleneck on traditional many-core CPUs. Recent CPU architectures integrate specialized…
Heterogeneous systems are becoming more common on High Performance Computing (HPC) systems. Even using tools like CUDA and OpenCL it is a non-trivial task to obtain optimal performance on the GPU. Approaches to simplifying this task include…
High-performance computing are based more and more in heterogeneous architectures and GPGPUs have become one of the main integrated blocks in these, as the recently emerged Mali GPU in embedded systems or the NVIDIA GPUs in HPC servers. In…
The hybrid method combining particle-in-cell and magnetohydrodynamics can be used to study the interaction between energetic particles and global plasma modes. In this paper we introduce the M3D-C1-K code, which is developed based on the…
Ordinary differential equation models facilitate the understanding of cellular signal transduction and other biological processes. However, for large and comprehensive models, the computational cost of simulating or calibrating can be…
Multi-particle collision dynamics is an appealing numerical technique aiming at simulating fluids at the mesoscopic scale. It considers molecular details in a coarse-grained fashion and reproduces hydrodynamic phenomena. Here, the…
Molecular dynamics simulations, an indispensable research tool in computational chemistry and materials science, consume a significant portion of the supercomputing cycles around the world. We focus on multi-body potentials and aim at…
We present a novel, hardware-agnostic implementation strategy for lattice Boltzmann (LB) simulations, which yields massive performance on homogeneous and heterogeneous many-core platforms. Based solely on C++17 Parallel Algorithms, our…
Recent developments in many-body potential energy representation via deep learning have brought new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Here we describe DeePMD-kit, a package written in…
We present a "multipatch" infrastructure for numerical simulation of fluid problems in which sub-regions require different gridscales, different grid geometries, different physical equations, or different reference frames. Its key element…
The parallel algorithm for loading large sparse matrices from files into distributed memories of high performance computing (HPC) systems is presented. This algorithm was designed specially for matrices stored in files in the space-effcient…
Numerical studies of shock waves in large scale systems via kinetic simulations with millions of particles are too computationally demanding to be processed in serial. In this work we focus on optimizing the parallel performance of a…
This paper presents a comprehensive comparison of three dominant parallel programming models in High Performance Computing (HPC): Message Passing Interface (MPI), Open Multi-Processing (OpenMP), and Compute Unified Device Architecture…
The current work presents a novel COllaborative Open-source Lattice Boltzmann Method framework, so-called CooLBM. The computational framework is developed for the simulation of single and multi-component multi-phase problems, along with a…
The conformational and dynamical properties of active Brownian polymers embedded in a fluid depend on the nature of the driving mechanism, e.g., self-propulsion or external actuation of the monomers. Implementations of self-propelled and…
Particle methods are less computationally efficient than grid based numerical solution of the Navier Stokes equation. However, they have important advantages including rigorous mass conservation, momentum conservation and isotropy. In…