Related papers: Radiation Hydrodynamics at Scale: Comparing MPI an…
Asynchronous Many-Task (AMT) runtimes offer a productive alternative to the Message Passing Interface (MPI). However, the diverse AMT landscape makes fair comparisons challenging. Task Bench, proposed by Slaughter et al., addresses this…
Regional hydrology studies are often supported by high resolution simulations of subsurface flow that require expensive and extensive computations. Efficient usage of the latest high performance parallel computing systems becomes a…
We propose HAMSI (Hessian Approximated Multiple Subsets Iteration), which is a provably convergent, second order incremental algorithm for solving large-scale partially separable optimization problems. The algorithm is based on a local…
This work elaborates on a High performance computing (HPC) architecture based on Simple Linux Utility for Resource Management (SLURM) [1] for deploying heterogeneous Large Language Models (LLMs) into a scalable inference engine. Dynamic…
FISH is a fast and simple ideal magneto-hydrodynamics code that scales to ~10 000 processes for a Cartesian computational domain of ~1000^3 cells. The simplicity of FISH has been achieved by the rigorous application of the operator…
No area of computing is hungrier for performance than High Performance Computing (HPC), the demands of which continue to be a major driver for processor performance and adoption of accelerators, and also advances in memory, storage, and…
Current supercomputers often have a heterogeneous architecture using both CPUs and GPUs. At the same time, numerical simulation tasks frequently involve multiphysics scenarios whose components run on different hardware due to multiple…
The reliance on radiation-hardened hardware, essential for domains requiring high-dependability such as space, nuclear energy and medical applications, severely restricts the choice of components available for modern AI-intensive tasks,…
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…
We discuss practical methods to ensure near wirespeed performance from clusters with either one or two Intel(R) Omni-Path host fabric interfaces (HFI) per node, and Intel(R) Xeon Phi(TM) 72xx (Knight's Landing) processors, and using the…
Accurate protein structure prediction can significantly accelerate the development of life science. The accuracy of AlphaFold2, a frontier end-to-end structure prediction system, is already close to that of the experimental determination…
We discuss the design and implementation of HYDRA_OMP a parallel implementation of the Smoothed Particle Hydrodynamics-Adaptive P3M (SPH-AP3M) code HYDRA. The code is designed primarily for conducting cosmological hydrodynamic simulations…
We report on the design, implementation, optimization, and performance of the CADISHI software package, which calculates histograms of pair-distances of ensembles of particles on CPUs and GPUs. These histograms represent 2-point spatial…
Despite advancements in the areas of parallel and distributed computing, the complexity of programming on High Performance Computing (HPC) resources has deterred many domain experts, especially in the areas of machine learning and…
For computational fluid dynamics (CFD) applications with a large number of grid points/cells, parallel computing is a common efficient strategy to reduce the computational time. How to achieve the best performance in the modern…
A parallel code has been written in FORTRAN90, C, and MPI for the analysis of biological simulation data. Using a master/slave algorithm, the software operates on AMBER generated trajectory data using either UNIX or MPI file IO, and it…
Exascale High Performance Computing (HPC) represents a tremendous opportunity to push the boundaries of Computational Fluid Dynamics (CFD), but despite the consolidated trend towards the use of Graphics Processing Units (GPUs),…
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…
This paper describes the design and implementation of our new multi-group, multi-dimensional radiation hydrodynamics (RHD) code Fornax and provides a suite of code tests to validate its application in a wide range of physical regimes.…
This paper presents a new code for performing multidimensional radiation hydrodynamic (RHD) simulations on parallel computers involving anisotropic radiation fields and nonequilibrium effects. The radiation evolution modules described here…