Title: LAMMPS strong scaling performance optimizations on Blue Gene/Q

Presenter: Paul Coffman

Abstract: Significant performance improvements in strong-scaling and time-to-solution for this application on IBM's Blue Gene/Q have been achieved through optimization of the communication routines for the parallel 3D FFT, along with tuning a number of key computational routines. Additionally, MPI-IO code has been implemented for the restart and dump commands and will be tuned for GPFS to facilitate parallel IO based on the 'multiproc' code path in the existing base code with the user-friendliness of a single output file.