Computational Chemistry Benchmarks - Nvidia

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Upcoming GAMESS Q4 2012 Release Multi-nodes with multi-GPUs supported Rys Quadrature Hartree-Fock 8 CPU cores: 8 CPU cores + M2070 yields 2.3-2.9x speedup. See 2012 publication Møller–Plesset perturbation theory (MP2): Preliminary code completed Paper in development Coupled Cluster SD(T): CCSD code completed, (T) in progress 86
GAMESS - New Multithreaded Hybrid CPU/GPU Approach to H-F 3.5 Hartree-Fock GPU Speedups* 3.0 2.5 2.3 2.5 2.5 2.3 2.4 2.3 2.9 Adding 1x 2070 GPU speeds up computations by 2.3x to 2.9x 2.0 1.5 Speedup 1.0 0.5 0.0 Taxol 6-31G Taxol 6-31G(d) Taxol 6- 31G(2d,2p) Taxol 6- 31++G(d,p) Valinomycin 6- 31G Valinomycin 6- 31G(d) Valinomycin 6- 31G(2d,2p) * A. Asadchev, M.S. Gordon, “New Multithreaded Hybrid CPU/GPU Approach to Hartree-Fock,” Journal of Chemical Theory and Computation (2012) NVIDIA CONFIDENTIAL 87
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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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Page 114 and 115: FastROCS OpenEye Japan Hideyuki Sat
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Computational Chemistry Benchmarks - Nvidia

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