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Simulations of biomolecules have enormous potential to inform our understanding of biology but require extremely demanding calculations. For over twenty years, the Folding@home distributed computing project has pioneered a massively…

Biomolecules · Quantitative Biology 2023-08-09 Vincent A. Voelz , Vijay S. Pande , Gregory R. Bowman

As modern software systems continue inexorably to increase in complexity and capability, users have become accustomed to periodic cycles of updating and upgrading to avoid obsolescence -- if at some cost in terms of frustration. In the case…

Software Engineering · Computer Science 2015-10-09 Jeffrey Hughes , Cassandra Sparks , Alley Stoughton , Rinku Parikh , Albert Reuther , Suresh Jagannathan

Particle discretizations of partial differential equations are advantageous for high-dimensional kinetic models in phase space due to their better scalability than continuum approaches with respect to dimension. Complex processes…

Plasma Physics · Physics 2025-12-23 Mark F. Adams , Daniel S. Finn , Matthew G. Knepley , Joseph V. Pusztay

Sparse linear algebra is central to many scientific programs, yet compilers fail to optimize it well. High-performance libraries are available, but adoption costs are significant. Moreover, libraries tie programs into vendor-specific…

Performance · Computer Science 2020-01-29 Philip Ginsbach , Bruce Collie , Michael F. P. O'Boyle

The formation of biomolecular materials via dynamical interfacial processes such as self-assembly and fusion, for diverse compositions and external conditions, can be efficiently probed using ensemble Molecular Dynamics. However, this…

Heterogeneity is the prevalent trend in the rapidly evolving high-performance computing (HPC) landscape in both hardware and application software. The diversity in hardware platforms, currently comprising various accelerators and a future…

Numerical Analysis · Mathematics 2025-07-15 Youngjun Lee , Klaus Weide , Wesley Kwiecinski , Jared O'Neal , Johann Rudi , Anshu Dubey

Here we present qFlex, a flexible tensor network based quantum circuit simulator. qFlex can compute both exact amplitudes, essential for the verification of the quantum hardware, as well as low fidelity amplitudes, in order to mimic…

The present work investigates the modeling of pre-exascale input/output (I/O) workloads of Adaptive Mesh Refinement (AMR) simulations through a simple proxy application. We collect data from the AMReX Castro framework running on the Summit…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-09-20 William F Godoy , Jenna Delozier , Gregory R Watson

There are many astrophysical and laboratory scenarios where kinetic effects play an important role. These range from astrophysical shocks and plasma shell collisions, to high intensity laser-plasma interactions, with applications to fast…

Plasma Physics · Physics 2009-11-13 R. A. Fonseca , S. F. Martins , L. O. Silva , J. W. Tonge , F. S. Tsung , W. B. Mori

Developing dedicated mixed-signal neuromorphic computing systems optimized for real-time sensory-processing in extreme edge-computing applications requires time-consuming design, fabrication, and deployment of full-custom neuromorphic…

Neural and Evolutionary Computing · Computer Science 2025-08-18 Fernando M. Quintana , Maryada , Pedro L. Galindo , Elisa Donati , Giacomo Indiveri , Fernando Perez-Peña

We present numerical simulations results on the injection and acceleration of a 10 MeV, 10 pC electrons beam in a plasma wave generated in a gas cell by a 2J, 45 fs laser beam. This modeling is related to the ESCULAP project in which the…

This document is one of the deliverable reports created for the ESCAPE project. ESCAPE stands for Energy-efficient Scalable Algorithms for Weather Prediction at Exascale. The project develops world-class, extreme-scale computing…

Distributed, Parallel, and Cluster Computing · Computer Science 2019-08-20 Alastair McKinstry

Aurora is Argonne National Laboratory's pioneering Exascale supercomputer, designed to accelerate scientific discovery with cutting-edge architectural innovations. Key new technologies include the Intel(TM) Xeon(TM) Data Center GPU Max…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-12-09 William E. Allcock , Benjamin S. Allen , James Anchell , Victor Anisimov , Thomas Applencourt , Abhishek Bagusetty , Ramesh Balakrishnan , Riccardo Balin , Solomon Bekele , Colleen Bertoni , Cyrus Blackworth , Renzo Bustamante , Kevin Canada , John Carrier , Christopher Chan-nui , Lance C. Cheney , Taylor Childers , Paul Coffman , Susan Coghlan , Tanima Dey , Michael D'Mello , Ashok Emani , Murali Emani , Kyle G. Felker , Sam Foreman , Olivier Franza , Longfei Gao , Marta García , María Garzarán , Balazs Gerofi , Yasaman Ghadar , Subrata Goswami , Neha Gupta , Kevin Harms , Väinö Hatanpää , Brian Holland , Carissa Holohan , Brian Homerding , Khalid Hossain , Xue Hu , Louise Huot , Huda Ibeid , Joseph A. Insley , Sai Jayanthi , Hong Jiang , Wei Jiang , Xiao-Yong Jin , Jeongnim Kim , Christopher Knight , Panagiotis Kourdis , Kalyan Kumaran , JaeHyuk Kwack , Janghaeng Lee , Ti Leggett , Ben Lenard , Chris Lewis , Nevin Liber , Johann Lombardi , Raymond M. Loy , Ye Luo , Bethany Lusch , Nilakantan Mahadevan , Beth Markey , Victor A. Mateevitsi , Gordon McPheeters , Ryan Milner , Jerome Mitchell , Vitali A. Morozov , Servesh Muralidharan , Tom Musta , Mrigendra Nagar , Vikram Narayana , Marieme Ngom , Anthony-Trung Nguyen , Nathan Nichols , Aditya Nishtala , James C. Osborn , Michael E. Papka , Scott Parker , Saumil S. Patel , Julia Piotrowska , Adrian C. Pope , Sucheta Raghunanda , Esteban Rangel , Paul M. Rich , Katherine M. Riley , Silvio Rizzi , Kris Rowe , Varuni Sastry , Adam Scovel , Filippo Simini , Haritha Siddabathuni Som , Patrick Steinbrecher , Rick Stevens , Xinmin Tian , Peter Upton , Thomas Uram , Archit K. Vasan , Álvaro Vázquez-Mayagoitia , Kaushik Velusamy , Brice Videau , Venkatram Vishwanath , Brian Whitney , Timothy J. Williams , Michael Woodacre , Sam Zeltner , Chuanjun Zhang , Gengbin Zheng , Huihuo Zheng

We profile the impact of computation and inter-processor communication on the energy consumption and on the scaling of cortical simulations approaching the real-time regime on distributed computing platforms. Also, the speed and energy…

Plasma accelerators utilize strong electric fields in plasma waves to accelerate charged particles, making them a compact alternative to radiofrequency technologies. Discharge capillaries are plasma sources used in plasma accelerator…

The Probe-Particle Model combine theories designed for the simulation of scanning probe microscopy experiments, employing non-reactive, flexible tip apices to achieve sub-molecular resolution. In the article we present the latest version of…

Mesoscale and Nanoscale Physics · Physics 2024-07-02 Niko Oinonen , Aliaksandr V. Yakutovich , Aurelio Gallardo , Martin Ondracek , Prokop Hapala , Ondrej Krejci

Scaling up hardware systems has become an important tactic for improving performance as Moore's law fades. Unfortunately, simulations of large hardware systems are often a design bottleneck due to slow throughput and long build times. In…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-07-31 Steven Herbst , Noah Moroze , Edgar Iglesias , Andreas Olofsson

This work presents a comprehensive framework for the efficient implementation of finite-volume-based reacting flow solvers, specifically tailored for high speed propulsion applications. Using the exascale computing project (ECP) based AMReX…

The scale of scientific High Performance Computing (HPC) and High Throughput Computing (HTC) has increased significantly in recent years, and is becoming sensitive to total energy use and cost. Energy-efficiency has thus become an important…

Distributed, Parallel, and Cluster Computing · Computer Science 2014-10-14 David Abdurachmanov , Peter Elmer , Giulio Eulisse , Robert Knight , Tapio Niemi , Jukka K. Nurminen , Filip Nyback , Goncalo Pestana , Zhonghong Ou , Kashif Khan

In order to demonstrate acceleration of electrons to relativistic scales by an on chipdielectric laser accelerator (DLA), a ponderomotive focusing scheme capable of capturingand transporting electrons through nanometer-scale apertures over…

Accelerator Physics · Physics 2021-07-27 Alexander Ody , Sophie Crisp , Pietro Musumeci , David Cesar , R. Joel England
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