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We present the VASPKIT, a command-line program that aims at providing a powerful and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code. It consists of…

Materials Science · Physics 2021-06-03 Vei Wang , Nan Xu , Jin Cheng Liu , Gang Tang , Wen-Tong Geng

Particle in Cell (PIC) simulations have become a vital tool for the investigation of kinetic processes in plasma physics. Many of the systems investigated with PIC simulations contain particles with relativistic velocities. The correct…

Plasma Physics · Physics 2026-03-09 Holger Schmitz

The success of the exascale supercomputer is largely debated to remain dependent on novel breakthroughs in technology that effectively reduce the power consumption and thermal dissipation requirements. In this work, we consider the…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-10-10 Sergio Rivas-Gomez , Antonio J. Peña , David Moloney , Erwin Laure , Stefano Markidis

We present the parallel particle-in-cell (PIC) code Apar-T and, more importantly, address the fundamental question of the relations between the PIC model, the Vlasov-Maxwell theory, and real plasmas. First, we present four validation tests:…

High Energy Astrophysical Phenomena · Physics 2013-11-12 Mickaël Melzani , Christophe Winisdoerffer , Rolf Walder , Doris Folini , Jean M. Favre , Stefan Krastanov , Peter Messmer

We present a Fortran 95 code for simulating the evolution of astrophysical systems using particles to represent the underlying fluid flow. The code is designed to be versatile, flexible and extensible, with modular options that can be…

Astrophysics · Physics 2009-10-02 M. Wetzstein , Andrew F. Nelson , T. Naab , A. Burkert

Molecular dynamics simulations, an indispensable research tool in computational chemistry and materials science, consume a significant portion of the supercomputing cycles around the world. We focus on multi-body potentials and aim at…

Computational Engineering, Finance, and Science · Computer Science 2016-07-12 Markus Höhnerbach , Ahmed E. Ismail , Paolo Bientinesi

In this paper, we use PIC code Vorpal to do the extensive simulation about the laser plasma accelerator in the linear, quasilinear and nonlinear regime respectively. We design the ~100 MeV or so laser plasma accelerator ( LPA ) via Vorpal…

Accelerator Physics · Physics 2015-01-06 Xiongwei Zhu

Computer models or simulators are widely used across scientific fields, but are computationally expensive limiting their use to explore possible scenarios/outcomes. Gaussian process emulators are statistical surrogates that can rapidly…

Computation · Statistics 2025-08-27 Josh Seidman , Elaine T. Spiller

The applications being developed within the U.S. Exascale Computing Project (ECP) to run on imminent Exascale computers will generate scientific results with unprecedented fidelity and record turn-around time. Many of these codes are based…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-08-04 Lipeng Wan , Axel Huebl , Junmin Gu , Franz Poeschel , Ana Gainaru , Ruonan Wang , Jieyang Chen , Xin Liang , Dmitry Ganyushin , Todd Munson , Ian Foster , Jean-Luc Vay , Norbert Podhorszki , Kesheng Wu , Scott Klasky

The acceleration of protons and electrons in a reconnecting current sheet (RCS) is simulated with a particle-in-cell (PIC) 2D3V code for the proton-to-electron mass ratio of 100. The electro-magnetic configuration forming the RCS…

Solar and Stellar Astrophysics · Physics 2015-05-13 Taras V. Siversky , Valentina V. Zharkova

The first generation of exascale systems will include a variety of machine architectures, featuring GPUs from multiple vendors. As a result, many developers are interested in adopting portable programming models to avoid maintaining…

Performance · Computer Science 2023-10-26 Esteban M. Rangel , S. John Pennycook , Adrian Pope , Nicholas Frontiere , Zhiqiang Ma , Varsha Madananth

Modern ultra-intense laser facilities can generate electromagnetic fields strong enough to accelerate particles to near-light speeds over micron-scale distances and also approach the QED critical field, resulting in highly nonlinear and…

Plasma Physics · Physics 2025-11-13 Q. Qian , D. Seipt , M. Vranic , T. Grismayer , C. P. Ridgers , A. G. R. Thomas

We present 3D Particle-in-Cell (PIC) modeling of an ultra-intense laser experiment by the Extreme Light group at the Air Force Research Laboratory (AFRL) using the PIC code LSP. This is the first time PIC simulations have been performed in…

We present the Photon-Plasma code, a modern high order charge conserving particle-in-cell code for simulating relativistic plasmas. The code is using a high order implicit field solver and a novel high order charge conserving interpolation…

Solar and Stellar Astrophysics · Physics 2015-06-12 Troels Haugboelle , Jacob Trier Frederiksen , Aake Nordlund

Large-scale HPC simulations of plasma dynamics in fusion devices require efficient parallel I/O to avoid slowing down the simulation and to enable the post-processing of critical information. Such complex simulations lacking parallel I/O…

Particle-In-Cell codes are widely used for plasma physics simulations. It is often the case that particles within a computational cell need to be split to improve the statistics or, in the case of non-uniform meshes, to avoid the…

Computational Physics · Physics 2021-04-22 Roch Smets , Nicolas Aunais , ANdrea Ciardi , Matthieu Drouin , Martin Campos-Pino , Philip Deegan

Cosmic-ray acceleration processes in astrophysical plasmas are often investigated with fully-kinetic or hybrid kinetic numerical simulations, which enable us to describe a detailed microphysics of particle energization mechanisms. Tracing…

High Energy Astrophysical Phenomena · Physics 2025-02-12 Gabriel Torralba Paz , Artem Bohdan , Jacek Niemiec

Our fully kinetic, implicit Particle-in-Cell (PIC) simulations of global magnetospheres on up to 32,768 of El Capitan's AMD Instinct MI300A Accelerated Processing Units (APUs) represent an unprecedented computational capability that…

Computational Engineering, Finance, and Science · Computer Science 2025-07-29 Stefano Markidis , Andong Hu , Ivy Peng , Luca Pennati , Ian Lumsden , Dewi Yokelson , Stephanie Brink , Olga Pearce , Thomas R. W. Scogland , Bronis R. de Supinski , Gian Luca Delzanno , Michela Taufer

Developing complex, reliable advanced accelerators requires a coordinated, extensible, and comprehensive approach in modeling, from source to the end of beam lifetime. We present highlights in Exascale Computing to scale accelerator…

Global particle-in-cell (PIC) simulations of pulsar magnetospheres are performed with a volume, surface and pair production-based plasma injection schemes to systematically investigate the transition between electrosphere and force-free…

High Energy Astrophysical Phenomena · Physics 2024-10-16 Fábio Cruz , Thomas Grismayer , Alexander Y. Chen , Anatoly Spitkovsky , Ricardo A. Fonseca , Luis O. Silva
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