AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics

L Casalino, AC Dommer, Z Gaieb… - … Journal of High …, 2021 - journals.sagepub.com
We develop a generalizable AI-driven workflow that leverages heterogeneous HPC
resources to explore the time-dependent dynamics of molecular systems. We use this …

Future directions of high fidelity CFD for aerothermal turbomachinery analysis and design

GM Laskowski, J Kopriva, V Michelassi… - 46th AIAA fluid …, 2016 - arc.aiaa.org
Gas turbines are, and will continue to be, the backbone of narrow and wide body aircraft
propulsion. The main reason for the success of gas turbines is their power density, ie thrust …

SpECTRE: a task-based discontinuous Galerkin code for relativistic astrophysics

LE Kidder, SE Field, F Foucart, E Schnetter… - Journal of …, 2017 - Elsevier
We introduce a new relativistic astrophysics code, SpECTRE, that combines a discontinuous
Galerkin method with a task-based parallelism model. SpECTRE's goal is to achieve more …

Tigr: Transforming irregular graphs for gpu-friendly graph processing

AH Nodehi Sabet, J Qiu, Z Zhao - ACM SIGPLAN Notices, 2018 - dl.acm.org
Graph analytics delivers deep knowledge by processing large volumes of highly connected
data. In real-world graphs, the degree distribution tends to follow the power law--a small …

SpECTRE Cauchy-characteristic evolution system for rapid, precise waveform extraction

J Moxon, MA Scheel, SA Teukolsky, N Deppe, N Vu… - Physical Review D, 2023 - APS
We give full details regarding the new Cauchy-characteristic evolution (CCE) system in
spectre. The implementation is built to provide streamlined flexibility for either extracting …

Faint dwarfs as a test of DM models: WDM versus CDM

F Governato, D Weisz, A Pontzen… - Monthly Notices of …, 2015 - academic.oup.com
We use high-resolution Hydro+ N-Body cosmological simulations to compare the assembly
and evolution of a small field dwarf (stellar mass∼ 106− 7 M⊙, total mass 1010 M⊙) in Λ …

The little Galaxies that could (reionize the universe): predicting faint end slopes & escape fractions at z>4

L Anderson, F Governato, M Karcher… - Monthly Notices of …, 2017 - academic.oup.com
The sources that reionized the universe are still unknown, but likely candidates are faint but
numerous galaxies. In this paper, we present results from running a high-resolution, uniform …

Massively parallel simulations of spread of infectious diseases over realistic social networks

A Bhatele, JS Yeom, N Jain… - 2017 17th IEEE/ACM …, 2017 - ieeexplore.ieee.org
Controlling the spread of infectious diseases in large populations is an important societal
challenge. Mathematically, the problem is best captured as a certain class of reaction …

Compiler support for selective page migration in NUMA architectures

G Piccoli, HN Santos, RE Rodrigues, C Pousa… - Proceedings of the 23rd …, 2014 - dl.acm.org
Current high-performance multicore processors provide users with a non-uniform memory
access model (NUMA). These systems perform better when threads access data on memory …

Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication …

A Trifan, D Gorgun, M Salim, Z Li… - … journal of high …, 2022 - journals.sagepub.com
The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) replication
transcription complex (RTC) is a multi-domain protein responsible for replicating and …