An efficient MPI/openMP parallelization of the Hartree-Fock method for the second generation of Intel® Xeon Phi™ processor

Modern 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 imp...

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Veröffentlicht in:International Conference for High Performance Computing, Networking, Storage and Analysis (Online) S. 1 - 12
Hauptverfasser: Mironov, Vladimir, Alexeev, Yuri, Keipert, Kristopher, D'mello, Michael, Moskovsky, Alexander, Gordon, Mark S.
Format: Tagungsbericht
Sprache:Englisch
Veröffentlicht: New York, NY, USA ACM 12.11.2017
Schriftenreihe:ACM Conferences
Schlagworte:
Codes
Computational modeling
Computing methodologies > Modeling and simulation > Simulation types and techniques > Massively parallel and high-performance simulations
Computing methodologies > Modeling and simulation > Simulation types and techniques > Quantum mechanic simulation
GAMESS
Hafnium
Instruction sets
MPI
Multicore processing
OpenMP
parallel Hartree-Fock
parallel Self Consistent Field
Quantum chemistry
Scalability
Systematics
Theory of computation > Design and analysis of algorithms > Parallel algorithms > Massively parallel algorithms
quantum chemistry
GAMESS
parallel hartree-fock
parallel self consistent field
openMP
MPI
ISBN:9781450351140, 145035114X
ISSN:2167-4337
Online-Zugang:Volltext
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Beschreibung
Zusammenfassung:Modern 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 super-computer 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.
ISBN:9781450351140
145035114X
ISSN:2167-4337
DOI:10.1145/3126908.3126956