Since the dawn of the computer age, scientists have designed devices to represent
molecular structures and developed tools to simulate their dynamic behavior in silico. To this …

A growing disparity between supercomputer computation speeds and I/O rates makes it
increasingly infeasible for applications to save all results for offline analysis. Instead …

Abstract The Joint Laboratory for Extreme-Scale Computing (JLESC) focuses on software
challenges in high-performance computing systems to meet the needs of today's science …

Decaf is a dataflow system for the parallel communication of coupled tasks in an HPC
workflow. The dataflow can perform arbitrary data transformations ranging from simply …

Global sensitivity analysis is an important step for analyzing and validating numerical
simulations. One classical approach consists in computing statistics on the outputs from well …

With exascale computing on the horizon, reducing performance variability in data
management tasks (storage, visualization, analysis, etc.) is becoming a key challenge in …

On current large-scale HPC platforms the data path from compute nodes to final storage
passes through several networks interconnecting a distributed hierarchy of nodes serving as …

Today's leadership computing facilities have enabled the execution of transformative
simulations at unprecedented scales. However, analyzing the huge amount of output from …

The analysis of scientific simulation data enables scientists to derive insights from their
simulations. This analysis of the simulation output can be performed at the same execution …

Reactive molecular dynamics simulations are computationally demanding. Reaching spatial
and temporal scales where interesting scientific phenomena can be observed requires …