Argonne National Laboratory

Virtual Reality Visualization of Parallel Molecular Dynamics Simulations

TitleVirtual Reality Visualization of Parallel Molecular Dynamics Simulations
Publication TypeConference Paper
Year of Publication1995
AuthorsPapka, ME, Disz, TL, Stevens, RL, Pellegrino, M, Taylor, VE
Conference NameSociety for Computer Simulation
Date Published01/1995

When performing communications mapping experiments for massively parallel processors, it is important to be able to visualize the mappings and resulting communications. In a molecular dynamics model, visualization of the atom to atom interaction and the processor mappings provides insight into the effectiveness of the communications algorithms. The basic quantities available for visualization in a model of this type are the number of molecules per unit volume, the mass, and velocity of each molecule. The computational information available for visualization is the atom to atom interaction within each time step, the atom to processor mapping, and the energy rescaling events. We use the CAVE (CAVE Automatic Virtual Environment) to provide interactive, immersive visualization experiences. 1 Introduction Molecular dynamic simulations are increasingly being used to perform simulations of materials and in the modeling of drug compounds. The validation of these simulations is done by comp...