Computing Hydrogen Ion Survival Probability: Academy Student, Graduate Student, and Faculty Experiences

Abstract

This presentation covers the experiences of a Missouri Academy student, a Graduate Directed Project team, and Computer Science and Physics Faculty at Northwest Missouri State University in data management, computational science and physics while simulating firing a Hydrogen Ion at a metal surface. Faculty involved in the project, Drs. Chakraborty, Monismith, and Shaw, were awarded XSEDE startup and XRAC allocations to perform over 20,000 2D simulations of firing a hydrogen ion at various metallic surfaces at a scale of hundreths of atomic units. Simulations in this project allowed for variations in the trajectory model used, distance of closest approach, normal velocity, parallel velocity, height of the potentials, width of each potential, and distance between adjacent steps. Academy student experiences included learning about directive based parallelism and updating a Fortran IV/77 code to Fortran 90 and to include OpenMP parallelism. Graduate students involved in a graduate directed project developed two codes as part of a data management plan for the project. The first was to upload simulation results from the TACC Stampede supercomputer to a server at Northwest Missouri State University to retain results in a MySQL database. The second was to retrieve data from this MySQL database and present it in a graphical format using a Java Swing GUI tool that produced graphical reports using the JasperReports API. Faculty have performed significant optimizations to the code to allow for single parameter set executions that make use of all compute resources on a Stampede node - asynchronous OpenMP/Xeon Phi OpenMP with 16 and 240 cores, respectively. So far results in this project have been produced for two metals and Drs. Chakraborty and Shaw have over 30 graphs on which they are performing analysis. Dr. Monismith is currently performing optimizations on a 3D version of this code on PSC Greenfield.