Related papers: Enhanced molecular dynamics performance with a pro…
Molecular dynamics (MD) simulation is one of the past decade's most important tools for enabling biology scientists and researchers to explore human health and diseases. However, due to the computation complexity of the MD algorithm, it…
We propose a reformulation of the streaming dynamic mode decomposition method that requires maintaining a single orthonormal basis, thereby reducing computational redundancy. The proposed efficient streaming dynamic mode decomposition…
As high energy physics experiments reach higher luminosities and intensities, the computing burden for real time data processing and reduction grows. Following the developments in the computing landscape, multi-core processors such as…
The LHC experiments are designed to detect large amount of physics events produced with a very high rate. Considering the future upgrades, the data acquisition rate will become even higher and new computing paradigms must be adopted for…
High level programming languages and GPU accelerators are powerful enablers for a wide range of applications. Achieving scalable vertical (within a compute node), horizontal (across compute nodes), and temporal (over different generations…
As an important goal of high-performance computing, the concept of performance portability has been around for many years. As the failure of Moore's Law, it is no longer feasible to improve computer performance by simply increasing the…
We propose a GPU-based distributed optimization algorithm, aimed at controlling optimal power flow in multi-phase and unbalanced distribution systems. Typically, conventional distributed optimization algorithms employed in such scenarios…
Many well-known, real-world problems involve dynamic data which describe the relationship among the entities. Hypergraphs are powerful combinatorial structures that are frequently used to model such data. For many of today's data-centric…
A simple and efficient algorithm of the molecular-dynamics simulation of the hard disk system based on the Event-Driven method is developed. From the analysis of algorithm, the complexity is O(log N) per 1 event, and the constant…
Optimizing metamaterials with complex geometries is a big challenge. Although an active learning algorithm, combining machine learning (ML), quantum computing, and optical simulation, has emerged as an efficient optimization tool, it still…
Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…
Histograms are widely used in medical imaging, network intrusion detection, packet analysis and other stream-based high throughput applications. However, while porting such software stacks to the GPU, the computation of the histogram is a…
-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…
GPU computing is expected to play an integral part in all modern Exascale supercomputers. It is also expected that higher order Godunov schemes will make up about a significant fraction of the application mix on such supercomputers. It is,…
Studies of strongly nonlinear dynamical systems such as turbulent flows call for superior computational prowess. With the advent of quantum computing, a plethora of quantum algorithms have demonstrated, both theoretically and…
A new approach to designing processor accelerators is presented. A new computing model and a special kind of accelerator with dynamic (end-user programmable) architecture is suggested. The new model considers a processor, in which a newly…
One of application that needs high performance computing resources is molecular d ynamic. There is some software available that perform molecular dynamic, one of these is a well known GROMACS. Our previous experiment simulating molecular…
Approximately 18 percent of the 3.2 million smartphone applications rely on integrated graphics processing units (GPUs) to achieve competitive performance. Graphics performance, typically measured in frames per second, is a strong function…
The paper presents the aspect of use of modern graphics accelerators supporting CUDA technology for high-performance computing in the field of linear algebra. Fully programmable graphic cards have been available for several years for both…
Accurate hardware performance models are critical to efficient code generation. They can be used by compilers to make heuristic decisions, by superoptimizers as a minimization objective, or by autotuners to find an optimal configuration for…