simtk.org

I did a quick evaluation of OpenMM 2.0/OpenCL/nVidia/ATI and wanted to share the results. I performed a short (100ps) simulation of a small (249 atom) protein with openmm enabled gromacs. I have two high-end video cards, an nVidia GeForce GTX 480 and an ATI Radeon 5970, and an Intel Core i7 3.33GHz 975 CPU. I tried different devices and platforms (using the OPENMM_PLATFORM environment variable). All the latest (non beta) drivers are installed. Here's the results:

Platform Time (s)
nVidia/CUDA 10
nVidia/CUDA/OpenMM1.1 12
nVidia/OpenCL 24
ATI/OpenCL 52
CPU/OpenCL 558

It would be great if other people posted any other benchmarking results to this thread.

I'm hopeful those OpenCL numbers will get better in the near future. We're working closely with both Nvidia and ATI to understand where the performance problems are coming from. With a combination of OpenMM changes and driver changes, we should be able to match the CUDA numbers.

Peter