NCSI: Sonification/Visualization of Scientific Data from MD Simulations

Status	Completed
Mentor Name	Stephen Harnish
Mentor's XSEDE Affiliation	Ongoing education allocations at OSC or the NCSA's Blue Waters. Past PI for two BWSIP (2011 and 2014). Participant in two LittleFe Buildout events.
Mentor Has Been in XSEDE Community	4-5 years
Project Title	Sonification/Visualization of Scientific Data from MD Simulations
Summary	The student intern will assist mathematics, computer science and physics faculty in molecular dynamics simulations, as well as sonification/visualization and acoustic metric analyses of sound waves in hexagonal and fcc lattices. LAMMPS, ParaView and C code development and testing will occur on a local Linux cluster before large-scale production runs on NCSA's Blue Waters for the 2017-18 education allocation "HPC Monte Carlo Simulations-Analysis for Physics & Econometrics."
Job Description	The ongoing research analyzes temperature and pressure dependence of sound wave velocities and frequency spectra in highly symmetric, classical lattices, from which are derived effective/acoustic metrics. Petascale parallel processing aids analysis over a large parameter space of varied temperatures, pressures, and interatomic potentials, with the goal of reverse-engineering effective metrics of interest to researchers in analog models of quantum gravity. For this 2017-18 internship, the student will extend previous LAMMPS and C code for measuring velocity and peak frequency output from basic lattice parameter settings. This yearâs research starts with a wider class of radial-dependent interatomic potentials for hexagonal lattices, and ends with 2D/3D comparisons for this class of potentials employed on fcc as well as hexagonal lattices. Some pre- and post-processing requires C, Python and Mathematica code development. A new aspect of the groupâs post-processing this summer will integrate tools of sonification with previous Oculus Rift visualization, and will utilize sonification packages such as Georgia Institute of Technologyâs Sonification Sandbox. Extensions of the groupâs past C# programming of the Unity game engine will enhance this yearâs Rift visualizations. If time permits, an additional phase of the work could expose the intern to alternate molecular dynamics and visualization tools (e.g., NAMD and VMD) and related MD simulations of interest to research in analog quantum gravity (specifically, defect dynamics in lattices with induced acoustic standing waves and corresponding analogs of Bornâs rule of QM). While the project employs classical molecular dynamics to advance research in mathematical and theoretical physics, the purpose of the internship is broader. Through exposure to visualization and sonification tools, parallel algorithms and core concepts of solid-state physics, the intern will also gain a foundation for general research in materials science & engineering.
Computational Resources	Besides personal resources of faculty and those known through the SC'11 and SC'12 education programs, these apprentices (future interns) will also utilize resources available at the HPC University.
Contribution to Community
Position Type	Apprentice
Training Plan	This is a higher-level position for students with more maturity in computer programming, physics, mathematics or a combination of the above. They should be able to perform some independent tasks, with partial guidance. As they transition to the intern level, more and more independent projects will be given to these students. The two-week BWSIP institute at Urbana would be a good program for these students to consider.
Student Prerequisites/Conditions/Qualifications	At least a strong background in one of the below, or a combination two having a solid background from the below list: Programming, Physics, Mathematics, Data Analysis, Visualization, Sonification.
Duration	Semester
Start Date	09/01/2017
End Date	12/08/2017