Visualizations of molecular dynamics simulations of high-performance polycrystalline structural ceramics

• The implications of improving the strength of synthetic ceramics are described.
• HPC simulations are having a significant impact on engineered materials.
• Visualizing the data from LAMMPS required the development of a custom program.
• VTK was used to connect the atoms. 3D Studio Max was used to create the images.
• VisIt accomplishes the feat of drawing more than 70 million atoms at once.

Initiated by the Department of Defense (DOD) High Performance Computing Modernization Program (HPCMP), the Data Analysis and Assessment Center (DAAC), serves the needs of DOD HPCMP scientists by facilitating the analysis of an ever-increasing volume and complexity of data [1]. A research scientist and HPCMP user ran nanoscale molecular dynamics simulations using Large-scale Atomic/Molecular Massively Parallel Simulator code (LAMMPS) from Sandia National Labs. The largest simulation contained over 70 million atoms (Fig. 7). Data sets this large are required to study crack propagation and failure mechanisms that span multiple length scales with atomic resolution. The DAAC developed new methods to visualize the time evolution of data sets this large. The size and complexity of the molecular dynamics simulations and the analytics required the use of DOD HPCMP High Performance Computing (HPC) resources.