Coupling LAMMPS and the vl3 Framework for Co-Visualization of Atomistic Simulations
Silvio Rizzi, Mark Hereld, Joseph A. Insley, Preeti Malakar, Michael E. Papka, Thomas D. Uram, Venkatram Vishwanath · 2016
In this work we perform in-situ visualization of molecular dynamics simulations, which can help scientists to visualize simulation output on-the-fly, without incurring storage overheads. We present a case study to couple LAMMPS, the large-scale molecular dynamics simulation code with vl3, our parallel framework for large-scale visualization and analysis. Our motivation is to identify effective approaches for co-visualization and exploration of large-scale atomistic simulations at interactive frame rates. We propose a system of coupled libraries and describe its architecture, with an implementation that runs on GPU-based clusters. We present the results of strong and weak scalability experiments, as well as future research avenues based on our results.