NVIDIA

CUDA, http //www.nvidia.com/object/cuda home.html. 

CUDA 2.3 Programming Manual, http //developer.download.nvidia.com/compute/ cuda/2 3/toolkit/docs/NVIDIA CUDA Programming Guide 2.3.pdf. CUDA 2.0 Programming Manual, http //developer.download.nvidia.com/compute/cuda/2 0/ docs/NVIDIA CUDA Programming Guide 2.0.pdf. 

Keywords GPU CUDA stream NVIDIA ATI molecular dynamics accelerator OpenMM ACEMD NAMD AMBER... 

Figure 1 Peak floating-point operations per second (a) and memory bandwidth (b) for Intel CPUs and NVIDIA GPUs. Reproduced from [15].

At present, we are somewhere in-between these points the barrier to utilizing GPU hardware for general purpose computation has been reduced by the introduction of general purpose GPU programming models such as NVIDIA s Compute Unified Device Architecture (CUDA) [15] and AMD s Stream [20]. However, algorithmic paradigm shifts are often required in existing codes to maximize such performance offered by the massively parallel GPU hardware. 

ACEMD Explicit solvent, PME, NVE, NVT, SHAKE All features Three GPUs at present NVIDIA Commercial... 

NAMD Explicit solvent, PME, NVE, NVT, NPT, SHAKE, Restraint Direct space on nonbonded interactions only Multiple GPUs on multiple nodes, but scalability bottlenecked by internode communication NVIDIA Free, open source... 

NVIDIA Santa Clara, CA, CUDA Programming Guide, http //developer.download.nvidia.com/ compute/cuda/30/toolkit/docs/NVIDIACUDAProgrammingGuide3.0.pdf (Accessed March 6, 2010)... 

NVIDIA Corporation Next generation CUDA compute architecture Fermi, 2009. 

Keywords quantum chemistry density functional theory Hartree-Fock theory Moller Plesset perturbation theory quantum Monte Carlo graphics processing units CUDA NVIDIA ATI accelerator... 

Third generation GPUs (NVIDIA Fermi), 24 Threads, 8... 

It can be observed from Fig. 7.3 that the requirement for peak memory bandwidth for NVidia GPUs has increased from 0.53 GB/s to 35.2 GB/s, or a factor of 66.7, in a period of 10 years beginning from 1994 (NVidia introduced its first GPU, NV1, in 1994). This momentum has to be continued with the adoption of advanced graphic features such as the 128-bit floating-point color depth and DVD quality real-time computer games. 

Figure 7.3 Peak memory bandwidths of major NVidia GPUs...

Figure 7.5 Normalized clock rate vs. peak memory bandwidth of NVidia...

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