[SOLVED] Which version of CUDA should I install for Gromacs?

User discussions
1

GROMACS version: 2021.2
GROMACS modification: Yes
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I want to build gromacs natively on Visual studio 2019 on Windows PC with NVIDIA P4000 following this instruction.

https://manual.gromacs.org/documentation/current/user-guide/known-issues.html#unable-to-compile-with-cuda-11-3

I edited gmxManageNvccConfig.cmake as the instruction because the last compilation failed.

Currently, my PC has CUDA version 11.4 but I found the closed issue on Gitlab that says Gromacs no longer supports CUDA 11.3.

Now I’m building Gromacs with edited gmxManageNvccConfig.cmake but it takes 30 minutes and the build hasn’t finished yet. (The instruction says it takes around 10 minutes)

Has anyone tried CUDA 11.4 ? Should I downgrade the version of CUDA?

Update:
Compilation with 11.4 failed as all the tests failed, which I don’t think the same error as the reported issue. But now I’m trying to install with CUDA 11.2.

Update:
Suceeded in compilation with CUDA 11.2.

2

Due to an issue in the nvcc compiler in the 11.3, this is not supported.

Can you please file an issue on https://gitlab.com/gromacs/gromacs/-/issues with the details of the CUDA 11.4 build and test outputs.

That should work, thanks for the update.