An Efficient MPI/OpenMP Parallelization of the
Hartree-Fock Method for the Second Generation of Intel
Xeon Phi Processor
SessionMaterials and Chemistry
Authors
Event Type
Paper
Applications
Effective Application of HPC
Scientific Computing
TimeWednesday, November 15th4pm -
4:30pm
Location402-403-404
DescriptionModern OpenMP threading techniques are used to convert
the MPI-only Hartree-Fock code in the GAMESS program to
a hybrid MPI/OpenMP algorithm. Two separate
implementations that differ by the sharing or
replication of key data structures among threads are
considered, density and Fock matrices. All
implementations are benchmarked on a supercomputer of
3,000 Intel Xeon Phi processors. With 64 cores per
processor, scaling numbers are reported on up to 192,000
cores. The hybrid MPI/OpenMP implementation reduces 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.
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