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UniFrac is a commonly used metric in microbiome research for comparing microbiome profiles to one another ("beta diversity"). The recently implemented Striped UniFrac added the capability to split the problem into many independent…
A current trend in HPC systems is the utilization of architectures with SIMD or vector extensions to exploit data parallelism. There are several ways to take advantage of such modern vector architectures, each with a different impact on the…
QMCPACK has enabled cutting-edge materials research on supercomputers for over a decade. It scales nearly ideally but has low single-node efficiency due to the physics-based abstractions using array-of-structures objects, causing…
iPIC3D is a widely used massively parallel Particle-in-Cell code for the simulation of space plasmas. However, its current implementation does not support execution on multiple GPUs. In this paper, we describe the porting of iPIC3D particle…
In recent years, the Hamiltonian Monte Carlo (HMC) algorithm has been found to work more efficiently compared to other popular Markov Chain Monte Carlo (MCMC) methods (such as random walk Metropolis-Hastings) in generating samples from a…
Madgraph5_aMC@NLO is one of the most-frequently used Monte-Carlo event generators at the LHC, and an important consumer of compute resources. The software has been reengineered to maintain the overall look and feel of the user interface…
Monte Carlo statistical ray-tracing methods are commonly employed to simulate carrier transport in nanostructured materials. In the case of a large degree of nanostructuring and under linear response (small driving fields), these…
Deep Neural Network guided Monte-Carlo Tree Search (DNN-MCTS) is a powerful class of AI algorithms. In DNN-MCTS, a Deep Neural Network model is trained collaboratively with a dynamic Monte-Carlo search tree to guide the agent towards…
This work proposes a new GPU thread map for $m$-simplex domains, that scales its speedup with dimension and is energy efficient compared to other state of the art approaches. The main contributions of this work are i) the formulation of the…
Non-equilibrium electronic quantum transport is crucial for the operation of existing and envisioned electronic, optoelectronic, and spintronic devices. The ultimate goal of encompassing atomistic to mesoscopic length scales in the same…
This paper reports the development of TOUCANS, a new Monte Carlo neutron transport code fully written using the Geant4 toolkit. It aims at modeling complex systems easily and rapidly, thanks to a simple key-value input file. While its main…
The use of ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices has become extensive over the past few decades. This method allows for simulation utilizing particles while addressing the full physics…
McXtrace is an established Monte Carlo based ray-tracing tool to simulate synchrotron beamlines and X-ray laboratory instruments. This work explains and demonstrates the new capability of GPU-accelerated McXtrace ray-tracing simulations.…
Monte Carlo (MC) methods provide the most accurate to-date dose calculations in heterogeneous media and complex geometries, and this spawns increasing interest in incorporating MC calculations into treatment planning quality assurance…
Mesoscopic simulations of hydrocarbon flow in source shales are challenging, in part due to the heterogeneous shale pores with sizes ranging from a few nanometers to a few micrometers. Additionally, the sub-continuum fluid-fluid and…
This paper demonstrates the scalability of open-source GPU-accelerated nonlinear programming (NLP) frameworks -- ExaModels.jl and MadNLP.jl -- for solving multi-period alternating current (AC) optimal power flow (OPF) problems on GPUs with…
Differentiable model predictive control (MPC) offers a powerful framework for combining learning and control. However, its adoption has been limited by the inherently sequential nature of traditional optimization algorithms, which are…
In this paper, we show the effectiveness of a pipeline implementation of Dynamic Programming (DP) on GPU. As an example, we explain how to solve a matrix-chain multiplication (MCM) problem by DP on GPU. This problem can be sequentially…
We describe how quantum Monte Carlo calculations using the CASINO software can be accelerated using graphics processing units (GPUs) and OpenACC. In particular we consider offloading Ewald summation, the evaluation of long-range two-body…
In this proceedings we demonstrate how to implement and construct the PineAPPL grids, designed for fast-interpolation of Monte Carlo simulation with electroweak and QCD corrections, using the VegasFlow framework for Monte Carlo simulation…