Related papers: tinyMD: A Portable and Scalable Implementation for…
We present a GPU implementation of LAMMPS, a widely-used parallel molecular dynamics (MD) software package, and show 5x to 13x single node speedups versus the CPU-only version of LAMMPS. This new CUDA package for LAMMPS also enables…
The rise of IoT has increased the need for on-edge machine learning, with TinyML emerging as a promising solution for resource-constrained devices such as MCU. However, evaluating their performance remains challenging due to diverse…
As compute power increases with time, more involved and larger simulations become possible. However, it gets increasingly difficult to efficiently use the provided computational resources. Especially in particle-based simulations with a…
The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures, and currently holds the world record for the largest molecular…
Creating a highly parallel and flexible discrete element software requires an interdisciplinary approach, where expertise from different disciplines is combined. On the one hand domain specialists provide interaction models between…
Molecular dynamics simulations have emerged as a potent tool for investigating the physical properties and kinetic behaviors of materials at the atomic scale, particularly in extreme conditions. Ab initio accuracy is now achievable with…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
We introduce JAX MD, a software package for performing differentiable physics simulations with a focus on molecular dynamics. JAX MD includes a number of physics simulation environments, as well as interaction potentials and neural networks…
Molecular dynamics (MD) simulations provide considerable benefits for the investigation and experimentation of systems at atomic level. Their usage is widespread into several research fields, but their system size and timescale are also…
Model-predictive control (MPC) is a powerful tool for controlling highly dynamic robotic systems subject to complex constraints. However, MPC is computationally demanding, and is often impractical to implement on small, resource-constrained…
The simulation of large ensembles of particles is usually parallelized by partitioning the domain spatially and using message passing to communicate between the processes handling neighboring subdomains. The particles are represented as…
Large Multimodal Models (LMMs) are inherently modular, comprising vision and audio encoders, a projector, and a language backbone. Yet existing systems execute them monolithically, underutilizing the heterogeneous accelerators (NPUs, GPUs,…
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several independent implementations of MBD with varying degree of…
Full system "end-to-end" measurements in physical testbeds are the gold standard for network systems evaluation but are often not feasible. When physical testbeds are not available we frequently turn to simulation for evaluation.…
As technology advances, the use of Machine Learning (ML) in cybersecurity is becoming increasingly crucial to tackle the growing complexity of cyber threats. While traditional ML models can enhance cybersecurity, their high energy and…
Computational models have become one of the prevalent methods to model complex phenomena. To accurately model complex interactions, such as detailed biomolecular interactions, scientists often rely on multiscale models comprised of several…
This article introduces TinyDEM, a lightweight implementation of a full-fledged discrete element method (DEM) solver in 3D. Newton's damped equations of motion are solved explicitly for translations and rotations of a polydisperse ensemble…
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…
Numerical studies of shock waves in large scale systems via kinetic simulations with millions of particles are too computationally demanding to be processed in serial. In this work we focus on optimizing the parallel performance of a…
The burgeoning interest in developing Large Language Models (LLMs) with up to trillion parameters has been met with concerns regarding resource efficiency and practical expense, particularly given the immense cost of experimentation. This…