P30: MPI/OpenMP Parallelization of the Hartree-Fock
Method for the Second Generation Intel Xeon Phi
SessionPoster Reception
Authors
Event Type
ACM Student Research Competition
Poster
Reception
TimeTuesday, November 14th5:15pm -
7pm
LocationFour Seasons Ballroom
DescriptionReplication of critical data structures in the MPI-only
GAMESS Hartree-Fock algorithm limits the full
utilization of the manycore Intel Xeon Phi processor. In
this work, modern OpenMP threading techniques are used
to implement hybrid MPI/OpenMP algorithms. Two separate
implementations that differ by the sharing and
replication details of key data structures among threads
are considered. The hybrid MPI/OpenMP implementations
reduce the memory footprint by approximately 200 times
compared to the legacy code. The MPI/OpenMP code was
shown to run up to six times faster than the original
for a range of molecular system sizes. The
implementation details and stratgeies will be presented
for both hybrid algorithms. Benchmark scaling results
results utilizing up to 3000 Intel Xeon Phi processors
will also be discussed.
