Known issues relevant for developers

This is a non-exhaustive list of known issues that have been observed and can be of interest for developers. These have not been solved because they are either outside the scope of the GROMACS project or are are simply too difficult or tedious to address ourselves.

FP exceptions with CUDA 7.0

When using CUDA 7.0 in a Debug build, if the PME FFT task is offloaded to a GPU, a floating point exception will abort the mdrun execution. The exception originates from the CUDA FFT (cuFFT) library. To avoid this issue, we advise using a later CUDA version.

Issues with GPU timer with OpenCL

When building using OpenCL in Debug mode, it can happen that the GPU timer state gets corrupted, leading to an assertion failure during the mdrun. This seems to be related to the load of other, unrelated tasks on the GPU.