Scalable In Situ Analysis of Molecular Dynamics
Simulations
Author/Presenters
Event Type
Workshop
Data Analytics
Data management
SIGHPC Workshop
Visualization
TimeSunday, November 12th10:25am -
10:45am
Location605
DescriptionAnalysis of scientific simulation data enables
scientists to glean insight from simulations. In situ
analysis, which can be simultaneously executed with the
simulation, mitigates I/O bottlenecks and can accelerate
discovery of new phenomena. However, in typical modes of
operation, this requires either stalling simulation
during analysis phase or transferring data for analysis.
We study the scalability challenges of time- and
space-shared modes of analyzing large-scale molecular
dynamics simulations. We also propose topology-aware
mapping for simulation and analysis. We demonstrate the
benefits of our approach using LAMMPS code on two
supercomputers.
