Computational Chemistry Benchmarks - Nvidia

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FastROCS OpenEye Japan Hideyuki Sato, Ph.D. © 2012 OpenEye Scientific Software
Shape Overlays per Second ROCS on the GPU: FastROCS 400000 300000 200000 100000 0 CPU GPU
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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
Page 64 and 65: More Bang for your Buck Scaled Perf
Page 66 and 67: www.acellera.com 470 ns/day on 1 GP
Page 69 and 70: Quantum Chemistry Applications Appl
Page 71 and 72: Quantum Chemistry Applications Appl
Page 73: BigDFT
Page 78 and 79: Performance Relative to CPU Only Ke
Page 80 and 81: Energy Expended (kJ) Kepler, keepin
Page 82 and 83: Gaussian Key quantum chemistry code
Page 84 and 85: GAMESS Partnership Overview Mark Go
Page 86 and 87: Upcoming GAMESS Q4 2012 Release Mul
Page 88 and 89: GPAW
Page 98 and 99: NWChem
Page 100 and 101: Quantum Espresso/PWscf
Page 102 and 103: Scaled to CPU Only Extreme Performa
Page 104 and 105: Elapsed Time (minutes) Replace 72 C
Page 106 and 107: Power Consumption [kW/h] NVIDIA GPU
Page 108 and 109: Time (s) QE/PWscf - More Powerful S
Page 110 and 111: Time (Seconds) TeraChem Supercomput
Page 112 and 113: Seconds Seconds Kepler’s Even Bet
Page 116 and 117: Shape Overlays per Second Riding Mo
Page 118 and 119: Benefits of GPU Accelerated Computi
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Computational Chemistry Benchmarks - Nvidia

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