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We present HTMPC, a Heavily Templated C++ library for large-scale simulations implementing multi-particle collision dynamics (MPC), a particle-based mesoscale hydrodynamic simulation method. The implementation is plugin-based, and designed…

Data-parallel problems demand ever growing floating-point (FP) operations per second under tight area- and energy-efficiency constraints. In this work, we present Manticore, a general-purpose, ultra-efficient chiplet-based architecture for…

We continue our presentation of VINE. We begin with a description of relevant architectural properties of the serial and shared memory parallel computers on which VINE is intended to run, and describe their influences on the design of the…

Particle filtering is a numerical Bayesian technique that has great potential for solving sequential estimation problems involving non-linear and non-Gaussian models. Since the estimation accuracy achieved by particle filters improves as…

We design and implement HPMC, a scalable hard particle Monte Carlo simulation toolkit, and release it open source as part of HOOMD-blue. HPMC runs in parallel on many CPUs and many GPUs using domain decomposition. We employ BVH trees…

A Smolyak algorithm adapted to system-bath separation is proposed for rigorous quantum simulations. This technique combines a sparse grid method with the system-bath concept in a specific configuration without limitations on the form of the…

Massively-parallel, distributed-memory algorithms for the Lagrangian particle hydrodynamic method [R. Samulyak, X. Wang, H.-C. Chen, Lagrangian particle method for compressible fluid dynamics, J. Comput. Phys., 362 (2018), 1-19] have been…

We report scaling results on the world's largest supercomputer of our recently developed Billions-Body Molecular Dynamics (BBMD) package, which was especially designed for massively parallel simulations of the atomic dynamics in structural…

We propose a parallel graph-based data clustering algorithm using CUDA GPU, based on exact clustering of the minimum spanning tree in terms of a minimum isoperimetric criteria. We also provide a comparative performance analysis of our…

An improved implementation of an N-body code for simulating collisionless cosmological dynamics is presented. TPM (Tree-Particle-Mesh) combines the PM method on large scales with a tree code to handle particle-particle interactions at small…

We introduce SurfFlow, an open-source high-throughput workflow package designed for automated first-principles calculations of surface energies in arbitrary crystals. Our package offers a comprehensive solution capable of handling…

A major computational bottleneck in modern High Energy Physics event generators arises from the integration of the matrix element, which requires repeated evaluations at different phase-space points to cover all possible initial- and…

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…

The main goal in many fields in the empirical sciences is to discover causal relationships among a set of variables from observational data. PC algorithm is one of the promising solutions to learn underlying causal structure by performing a…

Modern parallel computing devices, such as the graphics processing unit (GPU), have gained significant traction in scientific and statistical computing. They are particularly well-suited to data-parallel algorithms such as the particle…

Path integral Monte Carlo (PIMC) and path integral molecular dynamics (PIMD) provide the golden standard for the ab initio simulations of identical particles. In this work, we achieved significant GPU acceleration based on PIMD, which is…

We discuss the cosmological simulation code GADGET-2, a new massively parallel TreeSPH code, capable of following a collisionless fluid with the N-body method, and an ideal gas by means of smoothed particle hydrodynamics (SPH). Our…

The scientific computing ecosystem in Python is largely confined to single-node parallelism, creating a gap between high-level prototyping in NumPy and high-performance execution on modern supercomputers. The increasing prevalence of…

The development and the implementation of a Particle-in-Cell code written in the Unified Parallel C (UPC) language for plasma simulations with application to astrophysics and fusion nuclear energy machines are presented. A simple one…

The challenge to fully exploit the potential of existing and upcoming scientific instruments like large single-dish radio telescopes is to process the collected massive data effectively and efficiently. As a "quasi 2D stencil computation"…