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. Author manuscript; available in PMC: 2014 Jan 8.
Published in final edited form as: J Chem Theory Comput. 2012 Oct 18;9(1):461–469. doi: 10.1021/ct300857j

Table 1.

Performance of benchmark simulations run on a single Nvidia GTX 580 or AMD Radeon HD 7970 GPU. Results are in ns/day.

CUDA OpenCL (Nvidia) OpenCL (AMD)
Implicit, H-bonds 127 127 134
Implicit, H-angles 213 176 133
Explicit-RF, H-bonds 28.8 39.5 33.2
Explicit-RF, H-angles 54.5 70.9 50.1
Explicit-PME, H-bonds 18.5 25.1 24.1
Explicit-PME, H-angles 35.5 46.0 37.0