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SCHEDULE: NOV 15-20, 2015

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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

ABSTRACT:

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

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