Bachelor's thesis presentation. Jongtae is advised by Samuel James Newcome, and Prof. Dr.Hans-Joachim Bungartz.
Previous talks at the SCCS Colloquium
Jongtae Park: Performance Analysis and Optimization of Molecular Simulator ms2
SCCS Colloquium |
This thesis enhances the performance and consistency of ms2, a molecular simulation code for MD and MC. It introduces a linked-cell neighbor search that is efficient when the relation among cutoff, box size, and particle density keeps the number of candidate neighbors modest. It also expresses periodic boundary conditions (PBC) as a arithmetic that avoids complex rounding in the inner loops. A performance analysis was conducted on typical test cases. Together, these changes reduce overhead without affecting accuracy.