Related papers: Optimization and Parallelization of a force field …
Efficient implementations of the classical molecular dynamics (MD) method for Lennard-Jones particle systems are considered. Not only general algorithms but also techniques that are efficient for some specific CPU architectures are also…
In this paper we consider parallelization for applications whose objective can be expressed as maximizing a non-monotone submodular function under a cardinality constraint. Our main result is an algorithm whose approximation is arbitrarily…
Optimization has been widely used to generate smooth trajectories for motion planning. However, existing trajectory optimization methods show weakness when dealing with large-scale long trajectories. Recent advances in parallel computing…
OpenMP is a cross-platform API that extends C, C++ and Fortran and provides shared-memory parallelism platform for those languages. The use of many cores and HPC technologies for scientific computing has been spread since the 1990s, and now…
This work proposes an efficient parallel algorithm for non-monotone submodular maximization under a knapsack constraint problem over the ground set of size $n$. Our algorithm improves the best approximation factor of the existing parallel…
In this paper we develop optimal algorithms in the binary-forking model for a variety of fundamental problems, including sorting, semisorting, list ranking, tree contraction, range minima, and ordered set union, intersection and difference.…
We present a data-parallel software package for fitting Gaussian Approximation Potentials (GAPs) on multiple nodes using the ScaLAPACK library with MPI and OpenMP. Until now the maximum training set size for GAP models has been limited by…
This thesis develops signal-processing algorithms and implementation schemes under constraints of minimal parallelism and memory space, with the goal of improving energy efficiency of low-power computing hardware. We propose (i) a…
Significant improvements in the computational performance of the lattice-Boltzmann (LB) model, coded in FORTRAN90, were achieved through application of enhancement techniques. Applied techniques include optimization of array memory layouts,…
Developing accurate, transferable, and computationally-efficient interatomic forcefields is key to facilitate the modeling of silicate glasses. However, the high number of forcefield parameters that need to be optimized render traditional…
GPU-based HPC clusters are attracting more scientific application developers due to their extensive parallelism and energy efficiency. In order to achieve portability among a variety of multi/many core architectures, a popular choice for an…
Motivated by the emergence of multicore architectures, and the reality that parallelism is rarely used for analysis in observational astronomy, we demonstrate how general users may employ tightly-coupled multiprocessors in scriptable…
This article describes algorithms for the hybrid parallelization and SIMD vectorization of molecular dynamics simulations with short-range forces. The parallelization method combines domain decomposition with a thread-based parallelization…
Direct $N$-body simulations of a large number of particles, especially in the study of planetesimal dynamics and planet formation, have been computationally challenging even with modern machines. This work presents the combination of fully…
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…
Multi-view image compression (MIC) aims to achieve high compression efficiency by exploiting inter-image correlations, playing a crucial role in 3D applications. As a subfield of MIC, distributed multi-view image compression (DMIC) offers…
According to the increasing complexity of network application and internet traffic, network processor as a subset of embedded processors have to process more computation intensive tasks. By scaling down the feature size and emersion of chip…
We propose a new computational framework that combines the recently developed time-parallel (TP) and the compound wavelet matrix (CWM) methods. The framework, termed tpCWM, offers significant computational acceleration by making…
We present our recent code modernizations of the of the ab initio molecular dynamics program CPMD (www.cpmd.org) with a special focus on the ultra-soft pseudopotential (USPP) code path. Following the internal instrumentation of CPMD, all…
The parallel and distributed processing are becoming de facto industry standard, and a large part of the current research is targeted on how to make computing scalable and distributed, dynamically, without allocating the resources on…