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Paper: An Efficient MPI/OpenMP Parallelization of the Hartree-Fock Method for the Second Generation of Intel Xeon Phi Processor
SessionMaterials and Chemistry
Effective Application of HPC
TimeWednesday, November 15th4pm - 4:30pm
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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