相关论文: Poster on MPI application in Computational Fluid D…

In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning…

Molecular Dynamics simulations are becoming a powerful tool for examining and predicting atomic and molecular processes in various environment. The present review shows how, in the fields of plasma physics, chemistry and interactions with…

This paper presents a comprehensive comparison of three dominant parallel programming models in High Performance Computing (HPC): Message Passing Interface (MPI), Open Multi-Processing (OpenMP), and Compute Unified Device Architecture…

A numerical model and parallel software for 3D simulations of granular flows have been developed based on the Lagrangian particle (LP) method [R.Samulyak, X. Wang, H.-C. Chen, Lagrangian particle method for compressible fluid dynamics, J.…

Microfluidic multipoles (MFMs) have been realized experimentally and hold promise for "open-space" biological and chemical surface processing. Whereas convective flow can readily be predicted using hydraulic-electrical analogies, the design…

We present a new solver for massively parallel simulations of fully three-dimensional multiphase flows. The solver runs on a variety of computer architectures from laptops to supercomputers and on 65536 threads or more (limited only by the…

In the exascale computing era, optimizing MPI collective performance in high-performance computing (HPC) applications is critical. Current algorithms face performance degradation due to system call overhead, page faults, or data-copy…

The hybrid MPI+X programming paradigm, where X refers to threads or GPUs, has gained prominence in the high-performance computing arena. This corresponds to a trend of system architectures growing more heterogeneous. The current MPI…

The article reviews fluid flow models implemented in the leading CFD software tools and designed for simulation of multi-component and multi-phase flows, compressible flows, flows with heat transfer, cavitation and other phenomena. The…

The Message Passing Interface (MPI) is the prevalent programming model used on today's supercomputers. Therefore, MPI library developers are looking for the best possible performance (shortest run-time) of individual MPI functions across…

The objective of this article is to report the parallel implementation of the 3D molecular dynamic simulation code for laser-cluster interactions. The benchmarking of the code has been done by comparing the simulation results with some of…

In this paper, we propose an efficient and accurate message-passing interface (MPI)-based parallel simulator for streamer discharges in three dimensions using the fluid model. First, we propose a new second-order semi-implicit scheme for…

Proceedings of ISMD08

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…

Message Passing Interface (MPI) plays a crucial role in distributed memory parallelization across multiple nodes. However, parallelizing MPI code manually, and specifically, performing domain decomposition, is a challenging, error-prone…

Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…

The connection between fundamental interactions acting in molecules in a fluid and macroscopically measured properties, such as the viscosity between colloidal particles coated with polymers, is studied here. The role that hydrodynamic and…

A hybrid scheme that utilizes MPI for distributed memory parallelism and OpenMP for shared memory parallelism is presented. The work is motivated by the desire to achieve exceptionally high Reynolds numbers in pseudospectral computations of…

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…

Asynchronous programming models (APM) are gaining more and more traction, allowing applications to expose the available concurrency to a runtime system tasked with coordinating the execution. While MPI has long provided support for…