Computational Chemistry Benchmarks - Nvidia

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Benefits of GPU Accelerated Computing Faster than CPU only systems in all tests Large performance boost with marginal price increase Energy usage cut by more than half GPUs scale well within a node and over multiple nodes K20 GPU is our fastest and lowest power high performance GPU yet 11 8 Try GPU accelerated TeraChem for free – www.nvidia.com/GPUTestDrive
GPU Test Drive Experience GPU Acceleration For <strong>Computational</strong> <strong>Chemistry</strong> Researchers, Biophysicists Preconfigured with Molecular Dynamics Apps Remotely Hosted GPU Servers Free & Easy – Sign up, Log in and See Results www.nvidia.com/gputestdrive 11 9
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update Updated: February 4, 2013
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New/Additional MD Applications Ramp
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Quantum Chemistry Applications Appl
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Quantum Chemistry Applications Appl
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Bioinformatics Applications Applica
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Molecular Dynamics (MD) Application
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Built from Ground Up for GPUs Compu
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Nanoseconds / Day Kepler - Our Fast
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Speedup Compared to CPU Only K20 Ac
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Nanoseconds / Day K10 Strong Scalin
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Nanoseconds / Day K10 Extreme Perfo
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Replace 8 Nodes with 1 K20 GPU 90.0
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Nanoseconds / Day 1 CPU 2 GPUs 2 CP
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Recommended GPU Node Configuration
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NAMD 2.9
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Speedup Compared to CPU Only Accele
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Nanoseconds / Day Outstanding Stron
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Energy Expended (kJ) K20 - Greener:
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Recommended GPU Node Configuration
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LAMMPS, Jan. 2013 or later
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Speedup Relative to CPU Alone K20X,
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Loop Time (seconds) Excellent Stron
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Energy Expended (kJ) 140 Faster, Gr
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Time (s) Time (s) Time (s) Time (s)
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Early Titan XK6/XK7 Benchmarks 18 1
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GROMACS 4.6 Final, Pre-Beta and 4.6
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Nanoseconds / Day Great Scaling in
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Replace 3 Nodes with 2 GPUs 9 8 7 6
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The Power of Kepler 140 RNase Solva
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K20X, the Fastest Yet Nanoseconds /
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CHARMM Release C37b1
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More Bang for your Buck Scaled Perf
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www.acellera.com 470 ns/day on 1 GP
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Page 82 and 83: Gaussian Key quantum chemistry code
Page 84 and 85: GAMESS Partnership Overview Mark Go
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Page 98 and 99: NWChem
Page 100 and 101: Quantum Espresso/PWscf
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Page 104 and 105: Elapsed Time (minutes) Replace 72 C
Page 106 and 107: Power Consumption [kW/h] NVIDIA GPU
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Page 110 and 111: Time (Seconds) TeraChem Supercomput
Page 112 and 113: Seconds Seconds Kepler’s Even Bet
Page 114 and 115: FastROCS OpenEye Japan Hideyuki Sat
Page 116 and 117: Shape Overlays per Second Riding Mo
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Computational Chemistry Benchmarks - Nvidia

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