Make check GpuUtilsUnitTests fails - CUDA 11 + Titan V

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@scg

trying to build the latest gromacs on an Ubuntu 18.04 machine that has an NVidia Titan V using CUDA 11. The compile proceeds fine but unfortunately I get three errors during ‘make check’

Gromacs doesn’t support CUDA 11 yet. I have same issue and haven’t found any solution yet. See this thread, might help in your case.

GPU error during installation of Gromacs 2020.3

GROMACS version:2020.3 GROMACS modification: Yes/No Here post your question Hi guys, I’m having trouble installing GPU enabled gromacs on my computer (running ubuntu 20.04, GPU: NVIDIA GeForce RTX 2080). I got an error: nvcc fatal : Unsupported gpu architecture 'compute_30' Seems like the error is because Cuda (version 11) doesn’t support ‘compute_30’. After some searches, I tried passing following flags in CMake -DGMX_CUDA_TARGET_COMPUTE=50 as well as -DGMX_CUDA_TARGET_COMPUTE=60 Howe…