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SCHEDULE: NOV 16-21, 2014
When viewing the Technical Program schedule, on the far righthand side is a column labeled "PLANNER." Use this planner to build your own schedule. Once you select an event and want to add it to your personal schedule, just click on the calendar icon of your choice (outlook calendar, ical calendar or google calendar) and that event will be stored there. As you select events in this manner, you will have your own schedule to guide you through the week.
RHF SCF Parallelization in GAMESS by Using MPI and OpenMP
SESSION: Poster Reception
EVENT TYPE: Posters
TIME: 5:15PM - 7:00PM
AUTHOR(S):Yuri Alexeev, Graham Fletcher, Vitali Morozov
ROOM:New Orleans Theater Lobby
ABSTRACT:
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
Click here to download .ics calendar file
