Related papers: OpenFPM: A scalable open framework for particle an…
Design of next generation computer systems should be supported by simulation infrastructure that must achieve a few contradictory goals such as fast execution time, high accuracy, and enough flexibility to allow comparison between large…
Obtaining high-quality particle distributions for stable and accurate particle-based simulations poses significant challenges, especially for complex geometries. We introduce a preprocessing technique for 2D and 3D geometries, optimized for…
The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parallelize, and validate their own simulation software. While…
Robustly handling collisions between individual particles in a large particle-based simulation has been a challenging problem. We introduce particle merging-and-splitting, a simple scheme for robustly handling collisions between particles…
The Open Knowledgebase of Interatomic Models (OpenKIM) project is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simulations along with computational protocols to evaluate them.…
More and more massive parallel codes running on several hundreds of thousands of cores enter the computational science and engineering domain, allowing high-fidelity computations on up to trillions of unknowns for very detailed analyses of…
Atomistic foundation models (AFMs) have great promise as accurate interatomic potentials, and have enabled data-efficient molecular dynamics simulations with near quantum mechanical accuracy. However, AFMs remain markedly slower at…
Large language models have revolutionized artificial intelligence by enabling large, generalizable models trained through self-supervision. This paradigm has inspired the development of scientific foundation models (FMs). However, applying…
In this paper, we describe a new scalable and modular material point method (MPM) code developed for solving large-scale problems in continuum mechanics. The MPM is a hybrid Eulerian-Lagrangian approach, which uses both moving material…
Foundation models are deep neural networks (such as GPT-5, Gemini~3, and Opus~4) trained on large datasets that can perform diverse downstream tasks -- text and code generation, question answering, summarization, image classification, and…
Multiphysics processes in fractured porous media is a research field of importance for several subsurface applications and has received considerable attention over the last decade. The dynamics are characterised by strong couplings between…
On-chip mode-division multiplexing (MDM) has been emerging as a promising technology to further enhance the link capacity and bandwidth of data communications with multiple mode channels. Both mode converters and mode exchangers are…
In this work, we present a high-fidelity and efficient point-particle direct numerical simulation framework based on a multi-block overset curvilinear grid system, enabling large-scale Lagrangian particle tracking in complex geometries with…
Like other engineering disciplines, software engineering should also have principles to guide the construction of sustainable computer applications. Tangible properties include a) unlimited scalability, b) maximal reproducibility, and c)…
When physical testbeds are out of reach for evaluating a networked system, we frequently turn to simulation. In today's datacenter networks, bottlenecks are rarely at the network protocol level, but instead in end-host software or hardware…
Non-volatile Memory (NVM) technologies present a promising alternative to traditional volatile memories such as SRAM and DRAM. Due to the limited availability of real NVM devices, simulators play a crucial role in architectural exploration…
FLASH is a publicly available high performance application code which has evolved into a modular, extensible software system from a collection of unconnected legacy codes. FLASH has been successful because its capabilities have been driven…
The next generation of distributed quantum processors combines single-location quantum computing and quantum networking techniques to permit large entangled qubit groups to be established through remote processors, and quantum algorithms…
This article introduces a highly parallel algorithm for molecular dynamics simulations with short-range forces on single node multi- and many-core systems. The algorithm is designed to achieve high parallel speedups for strongly…
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…