Computational Chemistry Benchmarks - Nvidia

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Recommended GPU Node Configuration for NAMD <strong>Computational</strong> <strong>Chemistry</strong> Workstation or Single Node Configuration # of CPU sockets 2 Cores per CPU socket 6+ CPU speed (Ghz) 2.66+ System memory per socket (GB) 32 GPUs Kepler K10, K20, K20X Fermi M2090, M2075, C2075 # of GPUs per CPU socket 1-2 GPU memory preference (GB) 6 GPU to CPU connection PCIe 2.0 or higher Server storage 500 GB or higher 38 Network configuration Gemini, InfiniBand Scale to multiple nodes with same single node configuration NAMD Benchmark Report, Revision 2.0, dated Nov. 5, 2012
Summary/Conclusions Benefits of GPU Accelerated Computing Faster than CPU only systems in all tests Large performance boost with small marginal price increase Energy usage cut in half GPUs scale very well within a node and over multiple nodes Tesla K20 GPU is our fastest and lowest power high performance GPU to date 39 Try GPU accelerated NAMD for free – www.nvidia.com/GPUTestDrive NAMD Benchmark Report, Revision 2.0, dated Nov. 5, 2012
Page 1 and 2: update Updated: February 4, 2013
Page 3 and 4: New/Additional MD Applications Ramp
Page 5 and 6: Quantum Chemistry Applications Appl
Page 9: Bioinformatics Applications Applica
Page 12 and 13: Molecular Dynamics (MD) Application
Page 14 and 15: Built from Ground Up for GPUs Compu
Page 16 and 17: Nanoseconds / Day Kepler - Our Fast
Page 18 and 19: Speedup Compared to CPU Only K20 Ac
Page 20 and 21: Nanoseconds / Day K10 Strong Scalin
Page 22 and 23: Nanoseconds / Day K10 Extreme Perfo
Page 24 and 25: Replace 8 Nodes with 1 K20 GPU 90.0
Page 26 and 27: Nanoseconds / Day 1 CPU 2 GPUs 2 CP
Page 28 and 29: Recommended GPU Node Configuration
Page 30 and 31: NAMD 2.9
Page 32 and 33: Speedup Compared to CPU Only Accele
Page 34 and 35: Nanoseconds / Day Outstanding Stron
Page 36 and 37: Energy Expended (kJ) K20 - Greener:
Page 40 and 41: LAMMPS, Jan. 2013 or later
Page 42 and 43: Speedup Relative to CPU Alone K20X,
Page 44 and 45: Loop Time (seconds) Excellent Stron
Page 46 and 47: Energy Expended (kJ) 140 Faster, Gr
Page 48 and 49: Time (s) Time (s) Time (s) Time (s)
Page 50 and 51: Early Titan XK6/XK7 Benchmarks 18 1
Page 52 and 53: GROMACS 4.6 Final, Pre-Beta and 4.6
Page 54 and 55: Nanoseconds / Day Great Scaling in
Page 56 and 57: Replace 3 Nodes with 2 GPUs 9 8 7 6
Page 58 and 59: The Power of Kepler 140 RNase Solva
Page 60 and 61: K20X, the Fastest Yet Nanoseconds /
Page 62 and 63: 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 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
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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 114 and 115:
FastROCS OpenEye Japan Hideyuki Sat
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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