sponsored byACMIEEE The International Conference for High Performance 
Computing, Networking, Storage and Analysis
FacebookTwitterGoogle PlusLinkedInYouTubeFlickr

SCHEDULE: NOV 15-20, 2015

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.

Large-Scale MO Calculation with GPU-accelerated FMO Program

SESSION: Regular & ACM Student Research Competition Poster Reception

EVENT TYPE: Posters, Receptions, ACM Student Research Competition

EVENT TAG(S): HPC Beginner Friendly, Regular Poster

TIME: 5:15PM - 7:00PM

SESSION CHAIR(S): Michela Becchi, Manish Parashar, Dorian C. Arnold

AUTHOR(S):Hiroaki Umeda, Toshihiro Hanawa, Mitsuo Shoji, Taisuke Boku, Yasuteru Shigeta

ROOM:Level 4 - Lobby


GPU-enable FMO (fragment molecular orbital) program has been developed
with CUDA and executed performance benchmarks, including the first
large-scale GPU-accelerated FMO calculation.

FMO method is one of ab initio molecular orbital methods for large
molecule, and is wanted to execute on a modern HPC computer system, such
as GPU cluster. There are two hotspot in FMO calculation: Fock matrix
construction and electrostatic potential (ESP) calculation. GPU-enable
Fock matrix construction is implemented with a full advantage of
two-electron integral symmetric property without costly exclusive
accumulation to a shared matrix. For ESP calculation, four-center
inter-fragment Coulomb interaction is implemented for GPGPU with a same
strategy as Fock matrix construction.

Performance Benchmark shows 3.8 times speedups from CPU on-the-fly
calculation. As a larger benchmark, FMO calculation of 23,460 atomic
protein is performed with 256 NVIDIA M2090 GPUs, and this large-scale GPU-accelerated FMO calculation is successfully executed in 2 hours.

Chair/Author Details:

Michela Becchi, Manish Parashar, Dorian C. Arnold (Chair) - University of Missouri|Rutgers University|University of New Mexico|

Hiroaki Umeda - University of Tsukuba

Toshihiro Hanawa - University of Tokyo

Mitsuo Shoji - University of Tsukuba

Taisuke Boku - University of Tsukuba

Yasuteru Shigeta - University of Tsukuba

Add to iCal  Click here to download .ics calendar file

Add to Outlook  Click here to download .vcs calendar file

Add to Google Calendarss  Click here to add event to your Google Calendar