Related papers: MIST: A Simple and Efficient Molecular Dynamics Ab…

Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…

The rapidly evolving landscape of AI and machine learning workloads has widened the gap between high-level domain operations and efficient hardware utilization. Achieving near-peak performance still demands deep hardware expertise-experts…

This paper introduces TestIt, an open-source Python package designed to automate full-system integration testing using a Software-Based Self-Test (SBST) approach. By dynamically generating test vectors and golden references, TestIt…

Mixed Integer Linear Programs (MILP) are well known to be NP-hard (Non-deterministic Polynomial-time hard) problems in general. Even though pure optimization-based methods, such as constraint generation, are guaranteed to provide an optimal…

The von Neumann architecture, in which the memory and the computation units are separated, demands massive data traffic between the memory and the CPU. To reduce data movement, new technologies and computer architectures have been explored.…

We present a subgrid-scale model for the Multi-phase Interstellar medium, Star formation, and Turbulence (MIST) and explore its behaviour in high-resolution large-eddy simulations of isolated disc galaxies. MIST follows the evolution of a…

In this talk I discuss the general question of the portability of Molecular Dynamics codes for diffusive systems on parallel computers of the APE family. The intrinsic single precision arithmetics of the today available APE platforms does…

A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator.…

This work presents MLIR, a novel approach to building reusable and extensible compiler infrastructure. MLIR aims to address software fragmentation, improve compilation for heterogeneous hardware, significantly reduce the cost of building…

Pretraining vision transformers (ViT) with attention guided masked image modeling (MIM) has shown to increase downstream accuracy for natural image analysis. Hierarchical shifted window (Swin) transformer, often used in medical image…

Message Passing Interface (MPI) has been a well-established technology in the domain of distributed high-performance computing for several decades. However, one of its greatest drawbacks is a rather ancient pure-C interface. It lacks many…

Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance on multiple software packages often limit their applicability…

We discuss the computational bottlenecks in molecular dynamics (MD) and describe the challenges in parallelizing the computation intensive tasks. We present a hybrid algorithm using MPI (Message Passing Interface) with OpenMP threads for…

Reactive molecular dynamics simulations are computationally demanding. Reaching spatial and temporal scales where interesting scientific phenomena can be observed requires efficient and scalable implementations on modern hardware. In this…

We describe an implementation of compressible inviscid fluid solvers with block-structured adaptive mesh refinement on Graphics Processing Units using NVIDIA's CUDA. We show that a class of high resolution shock capturing schemes can be…

Graphic design creation involves harmoniously assembling multimodal components such as images, text, logos, and other visual assets collected from diverse sources, into a visually-appealing and cohesive design. Recent methods have largely…

Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…

Application-Specific Instruction-Set Processors (ASIPs) built on the RISC-V architecture offer specialization opportunities for various applications. Existing frameworks are largely designed around fixed instruction extension interfaces and…

The Parameter-Efficient Fine-Tuning (PEFT) method, which adjusts or introduces fewer trainable parameters to calibrate pre-trained models on downstream tasks, has become a recent research interest. However, existing PEFT methods within the…

Mata is a well-engineered automata library written in C++ that offers a unique combination of speed and simplicity. It is meant to serve in applications such as string constraint solving and reasoning about regular expressions, and as…