Related papers: HTMPC: A heavily templated C++ library for large s…
Particle-in-Cell (PIC) methods are widely used computational tools for fluid and kinetic plasma modeling. While both the fluid and kinetic PIC approaches have been successfully used to target either kinetic or fluid simulations, little was…
We present Shamrock, a performance portable framework developed in C++17 with the SYCL programming standard, tailored for numerical astrophysics on Exascale architectures. The core of Shamrock is an accelerated parallel tree with negligible…
We present a set of programming tools (classes and functions written in C++ and based on Message Passing Interface) for fast development of generic parallel (and non-parallel) lattice simulations. They are collectively called MDP 1.2. These…
Molecular dynamics (MD) is an important research tool extensively applied in materials science. Running MD on a graphics processing unit (GPU) is an attractive new approach for accelerating MD simulations. Currently, GPU implementations of…
Online data assimilation in time series models over a large spatial extent is an important problem in both geosciences and robotics. Such models are intrinsically high-dimensional, rendering traditional particle filter algorithms…
The accuracy obtained with CFD and process simulations of flotation critically depends on the quality and robustness of the underlying models for the non-resolved sub-processes. An important issue in flotation is the collision between…
In drug discovery, molecular docking is the task in charge of estimating the position of a molecule when interacting with the docking site. This task is usually used to perform screening of a large library of molecules, in the early phase…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The presented triple-scale hydrodynamic solver for molecular liquids enables the insertion of…
Numerical investigation of compressible flows faces two main challenges. In order to accurately describe the flow characteristics, high-resolution nonlinear numerical schemes are needed to capture discontinuities and resolve wide…
Interactive high-performance computing is doubtlessly beneficial for many computational science and engineering applications whenever simulation results should be visually processed in real time, i.e. during the computation process.…
Running scientific workflows on a supercomputer can be a daunting task for a scientific domain specialist. Workflow management solutions (WMS) are a standard method for reducing the complexity of application deployment on high performance…
This paper presents an open-source, lightweight, yet comprehensive software framework, named RPC, which integrates physics-based simulators, planning and control libraries, debugging tools, and a user-friendly operator interface. RPC…
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…
OpenCAEPoro is a parallel numerical simulation software developed in C++ for simulating multiphase and multicomponent flows in porous media. The software utilizes a set of general-purpose compositional model equations, enabling it to handle…
Training large language models requires extensive processing, made possible by many high-performance computing resources. This study compares multi-node and multi-GPU environments for training large language models of electrocardiograms. It…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
Agent-based cellular models simulate tissue evolution by capturing the behavior of individual cells, their interactions with neighboring cells, and their responses to the surrounding microenvironment. An important challenge in the field is…
Advances in high-throughput simulation (HTS) software enabled computational databases and big data to become common resources in materials science. However, while computational power is increasingly larger, software packages orchestrating…
Heliospheric plasmas require multi-scale and multi-physics considerations. On one hand, MHD codes are widely used for global simulations of the solar-terrestrial environments, but do not provide the most elaborate physical description of…