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The edge computing paradigm has emerged to handle cloud computing issues such as scalability, security and low response time among others. This new computing trend heavily relies on ubiquitous embedded systems on the edge. Performance and…

This paper introduces a new C++/CUDA library for GPU-accelerated stochastic optimization called MPPI-Generic. It provides implementations of Model Predictive Path Integral control, Tube-Model Predictive Path Integral Control, and Robust…

The reliability of cardiovascular computational models depends on the accurate solution of the hemodynamics, the realistic characterization of the hyperelastic and electric properties of the tissues along with the correct description of…

We present the FARGO3D code, recently publicly released. It is a magnetohydrodynamics code developed with special emphasis on protoplanetary disks physics and planet-disk interactions, and parallelized with MPI. The hydrodynamics algorithms…

Many modern parallel computing systems are heterogeneous at their node level. Such nodes may comprise general purpose CPUs and accelerators (such as, GPU, or Intel Xeon Phi) that provide high performance with suitable energy-consumption…

Molecular dynamics is widely used to study various phenomena, such as diffusion, shock wave propagation, and plasma dynamics. A wide range of software packages supports the expanding scope of molecular dynamics applications. However, the…

Growing heterogeneity and configurability in HPC architectures has made auto-tuning applications and runtime parameters on these systems very complex. Users are presented with a multitude of options to configure parameters. In addition to…

A heterogeneous CPU-GPU node is getting popular in HPC clusters. We need to rethink algorithms and optimization techniques for such system depending on the relative performance of CPU vs. GPU. In this paper, we report a performance…

The classical-quantum system heterogeneity (different data characteristics, execution paradigms and synchronization mechanism etc.) renders existing distributed communication mechanisms (e.g. MPI, NCCL etc.) inadequate. This bottleneck…

We present the Multi-Particle-Collision (MPC) dynamics approach to simulate properties of low-dimensional systems. In particular, we illustrate the method for a simple model: a one-dimensional gas of point particles interacting through…

The present panorama of HPC architectures is extremely heterogeneous, ranging from traditional multi-core CPU processors, supporting a wide class of applications but delivering moderate computing performance, to many-core GPUs, exploiting…

At high energy physics experiments, processing billions of records of structured numerical data from collider events to a few statistical summaries is a common task. The data processing is typically more complex than standard query…

The Pencil Code is a highly modular physics-oriented simulation code that can be adapted to a wide range of applications. It is primarily designed to solve partial differential equations (PDEs) of compressible hydrodynamics and has lots of…

We present Quokka, a new subcycling-in-time, block-structured adaptive mesh refinement (AMR) radiation hydrodynamics code optimised for graphics processing units (GPUs). Quokka solves the equations of hydrodynamics with the piecewise…

A range of computational biology software (GROMACS, AMBER, NAMD, LAMMPS, OpenMM, Psi4 and RELION) was benchmarked on a representative selection of HPC hardware, including AMD EPYC 7742 CPU nodes, NVIDIA V100 and AMD MI250X GPU nodes, and an…

We carry out a comparative performance study of multi-core CPUs, GPUs and Intel Xeon Phi (Many Integrated Core - MIC) with a microscopy image analysis application. We experimentally evaluate the performance of computing devices on core…

Modeling and direct numerical simulation of particle-laden flows have a tremendous variety of applications in science and engineering across a vast spectrum of scales from pollution dispersion in the atmosphere, to fluidization in the…

Molecular dynamics (MD) simulation with modified Brenner's reactive empirical bond order (REBO) potential is a powerful tool to investigate plasma wall interaction on divertor plates in a nuclear fusion device. However, MD simulation box's…

Computational fluid dynamics and fluid-structure interaction simulations involving moving and deforming bodies is extremely hard. In this work, we present a graphical processing unit (GPU) optimized implementation of the sharp-interface…

We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density functional theory, as implemented in the GPU4PySCF module of…