Power budgeting (or capping) has become essential for large-scale computing installations.
Meanwhile, as these systems scale out, they can concurrently execute dependent …

Performance evaluation is crucial to understanding the behavior of scientific workflows. In
this study, we target an emerging type of workflow, called in situ workflows. These workflows …

Interactive Molecular Dynamics (IMD) is a real-time simulation technique that allows
scientists to interact with virtual molecular systems. Users can observe a simulation in …

In situ visualization and analysis is of increasing importance as the compute and I/O gap
further widens with the advance to exascale capable computing. Yet, in situ methods impose …

The performance of biomolecular molecular dynamics simulations has steadily increased on
modern high‐performance computing resources but acceleration of the analysis of the …

Future supercomputers will need to operate under a power budget. At the same time, in-situ
analysis-where a set of analysis tasks are concurrently executed and periodically …

The proposed work aims to enhance performance of molecular dynamics (MD) simulation
code using various high-performance computing (HPC) approaches. The two-dimensional …

4.1 Diagram of power consumption over time of a particular compute step between two
synchronization points. The red line indicates the global power budget. On the left, analysis …