sponsored byIEEEACMThe International Conference for High Performance 
Computing, Networking, Storage and Analysis
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SCHEDULE: NOV 16-21, 2014

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RHF SCF Parallelization in GAMESS by Using MPI and OpenMP

SESSION: Poster Reception


TIME: 5:15PM - 7:00PM

AUTHOR(S):Yuri Alexeev, Graham Fletcher, Vitali Morozov

ROOM:New Orleans Theater Lobby


In the exascale era, only carefully tuned applications are expected to scale to millions of cores. For quantum chemistry, one of the practical solutions to achieve such scalability is to employ new highly parallel methods which use both MPI and OpenMP. In this work, we optimized code and developed a thread-safe Rys quadrature integral code with parallelized Self Consistent Field (SCF) method using OpenMP in quantum chemistry package GAMESS. We implemented and benchmarked three different hybrid MPI/OpenMP algorithms, and discussed their advantages and disadvantages. The most efficient MPI/OpenMP algorithm was benchmarked against an MPI-only implementation on Mira, the ALCF’s IBM Blue Gene/Q supercomputer, and was shown to be consistently faster by a factor of two.

Chair/Author Details:

Yuri Alexeev - Argonne National Laboratory

Graham Fletcher - Argonne National Laboratory

Vitali Morozov - Argonne National Laboratory

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