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PRODID:-//Microsoft Corporation//Outlook MIMEDIR//EN
VERSION:2.0
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DTSTART:20151117T231500Z
DTEND:20151118T010000Z
LOCATION:Level 4 - Lobby
DESCRIPTION;ENCODING=QUOTED-PRINTABLE:ABSTRACT: GPU-enable FMO (fragment molecular orbital) program has been developed=0Awith CUDA and executed performance benchmarks, including the first=0Alarge-scale GPU-accelerated FMO calculation.=0A=0AFMO method is one of ab initio molecular orbital methods for large=0Amolecule, and is wanted to execute on a modern HPC computer system, such=0Aas GPU cluster.  There are two hotspot in FMO calculation: Fock matrix=0Aconstruction and electrostatic potential (ESP) calculation.  GPU-enable=0AFock matrix construction is implemented with a full advantage of=0Atwo-electron integral symmetric property without costly exclusive=0Aaccumulation to a shared matrix.  For ESP calculation, four-center=0Ainter-fragment Coulomb interaction is implemented for GPGPU with a same=0Astrategy as Fock matrix construction.=0A=0APerformance Benchmark shows 3.8 times speedups from CPU on-the-fly=0Acalculation.  As a larger benchmark, FMO calculation of 23,460 atomic=0Aprotein is performed with 256 NVIDIA M2090 GPUs, and this large-scale GPU-accelerated FMO calculation is successfully executed in 2 hours.
SUMMARY:Large-Scale MO Calculation with GPU-accelerated FMO Program
PRIORITY:3
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