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QMCPACK has enabled cutting-edge materials research on supercomputers for over a decade. It scales nearly ideally but has low single-node efficiency due to the physics-based abstractions using array-of-structures objects, causing…

Recently, we have benchmarked and tuned the MILC code on a number of architectures including Intel Itanium and Pentium IV (PIV), dual-CPU Athlon, and the latest Compaq Alpha nodes. Results will be presented for many of these, and we shall…

Ab initio Born-Oppenheimer molecular dynamics (AIMD) is a valuable method for simulating physico-chemical processes of complex systems, including reactive systems, and for training machine learning models and force fields. Speed and…

Specialized hardware like application-specific integrated circuits (ASICs) remains the primary accelerator type for cryptographic kernels based on large integer arithmetic. Prior work has shown that commodity and server-class GPUs can…

Parallel code design is a challenging task especially when addressing petascale systems for massive parallel processing (MPP), i.e. parallel computations on several hundreds of thousands of cores. An in-house computational fluid dynamics…

A finite-difference Micromagnetic simulation code written in MATLAB is presented with Graphics Processing Unit (GPU) acceleration. The high performance of Graphics Processing Unit (GPU) is demonstrated compared to a typical Central…

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…

B-spline based orbital representations are widely used in Quantum Monte Carlo (QMC) simulations of solids, historically taking as much as 50% of the total run time. Random accesses to a large four-dimensional array make it challenging to…

Graphics Processing Units (GPUs) have become an integral part of High-Performance Computing to achieve an Exascale performance. The main goal of application developers of GPU is to tune their code extensively to obtain optimal performance,…

This paper focuses on the parallel implementation of a direct $N$-body method~(particle-particle algorithm) and the application of multiple GPUs for galactic dynamics simulations. Application of a hybrid OpenMP-CUDA technology is considered…

A modern graphics processing unit (GPU) is able to perform massively parallel scientific computations at low cost. We extend our implementation of the checkerboard algorithm for the two dimensional Ising model [T. Preis et al., J. Comp.…

In competitive parallel computing, the identical copies of a code in a phase of a sequential program are assigned to processor cores and the result of the fastest core is adopted. In the literature, it is reported that a superlinear speedup…

The paper demonstrates the optimization of the execution environment of a hybrid OpenMP+MPI computational fluid dynamics code (shallow water equation solver) on a cluster enabled with Intel Xeon Phi coprocessors. The discussion includes:…

The CP-PACS is a massively parallel MIMD computer with the theoretical peak speed of 614 GFLOPS which has been developed for computational physics applications at the University of Tsukuba, Japan. We report on the performance of the CP-PACS…

Matrix multiplication is fundamental in the backpropagation algorithm used to train deep neural network models. Libraries like Intel's MKL or NVIDIA's cuBLAS implemented new and optimized matrix multiplication techniques that increase…

Molecular dynamics (MD) simulations have transformed our understanding of the nanoscale, driving breakthroughs in materials science, computational chemistry, and several other fields, including biophysics and drug design. Even on exascale…

Recent trends in the HPC field have introduced new CPU architectures with improved vectorization capabilities that require optimization to achieve peak performance and thus pose challenges for performance portability. The deployment of…

The server central processing unit (CPU) market continues to exhibit robust demand due to the rising global need for computing power. Against this backdrop, CPU benchmark performance prediction is crucial for architecture designers. It…

For many years, systems running Nvidia-based GPU architectures have dominated the heterogeneous supercomputer landscape. However, recently GPU chipsets manufactured by Intel and AMD have cut into this market and can now be found in some of…

One of the current challenges in physically-based simulations, and, more specifically, fluid simulations, is to produce visually appealing results at interactive rates, capable of being used in multiple forms of media. In recent times, a…