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The pace of improvement in the performance of conventional computer hardware has slowed significantly during the past decade, largely as a consequence of reaching the physical limits of manufacturing processes. To offset this slowdown, new…
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…
We present the extension of the Tinker-HP package (Lagard\`ere et al., Chem. Sci., 2018,9, 956-972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamics simulations using polarizable many-body force fields.…
Modern computer systems typically conbine multicore CPUs with accelerators like GPUs for inproved performance and energy efficiency. However, these sys- tems suffer from poor performance portability, code tuned for one device must be…
The Liquid Argon Time Projection Chamber (LArTPC) technology is widely used in high energy physics experiments, including the upcoming Deep Underground Neutrino Experiment (DUNE). Accurately simulating LArTPC detector responses is essential…
We present a GPU implementation of LAMMPS, a widely-used parallel molecular dynamics (MD) software package, and show 5x to 13x single node speedups versus the CPU-only version of LAMMPS. This new CUDA package for LAMMPS also enables…
Simulations of standard 1D and 2D quantum walks have been performed within Quantum Computer Simulator (QCS system) environment and with the use of GPU supported by CUDA technology. In particular, simulations of quantum walks may be seen as…
Particle tracking simulations with space charge effects are very important for high-intensity proton rings. Since they include not only Hamilton mechanics of a single particle but constructing charge densities and solving Poisson equations…
Quantum computers promise exponential speed ups over classical computers for various tasks. This emerging technology is expected to have its first huge impact in High Performance Computing (HPC), as it can solve problems beyond the reach of…
In the wake of the intense effort made for the experimental CILEX project, numerical simulation cam- paigns have been carried out in order to finalize the design of the facility and to identify optimal laser and plasma parameters. These…
OpenMC is an open source Monte Carlo neutral particle transport application that has recently been ported to GPU using the OpenMP target offloading model. We examine the performance of OpenMC at scale on the Frontier, Polaris, and Aurora…
Heterogeneous many-cores are now an integral part of modern computing systems ranging from embedding systems to supercomputers. While heterogeneous many-core design offers the potential for energy-efficient high-performance, such potential…
Many important computational problems require utilization of high performance computing (HPC) systems that consist of multi-level structures combining higher and higher numbers of devices with various characteristics. Utilizing full power…
Portability, performance, and productivity are three critical dimensions for evaluating a programming model or compiler infrastructure. Several modern programming models for computational science focus on performance and portability. On the…
Power efficiency is becoming an ever more important metric for both high performance and high throughput computing. Over the course of next decade it is expected that flops/watt will be a major driver for the evolution of computer…
Future experiments in high-energy physics will pose stringent requirements to computing, in particular to real-time data processing. As an example, the CBM experiment at FAIR Germany intends to perform online data selection exclusively in…
Many science advances have been possible thanks to the use of research software, which has become essential to advancing virtually every Science, Technology, Engineering and Mathematics (STEM) discipline and many non-STEM disciplines…
Interactive high-performance computing is doubtlessly beneficial for many computational science and engineering applications whenever simulation results should be visually processed in real time, i.e. during the computation process.…
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…
High Performance Computing (HPC) aims at providing reasonably fast computing solutions to scientific and real life problems. The advent of multicore architectures is noticeable in the HPC history, because it has brought the underlying…